From 71e3e38be9ab9135097efacf5cb531eed6b8fd5b Mon Sep 17 00:00:00 2001 From: devonjkohler Date: Sun, 13 Apr 2025 14:41:35 -0400 Subject: [PATCH 01/39] updated for anomaly score input --- R/utils_balanced_design.R | 2 +- R/utils_dt_operations.R | 2 +- 2 files changed, 2 insertions(+), 2 deletions(-) diff --git a/R/utils_balanced_design.R b/R/utils_balanced_design.R index 4a1176e63..ca43d7dec 100644 --- a/R/utils_balanced_design.R +++ b/R/utils_balanced_design.R @@ -37,7 +37,7 @@ all_possibilities, unique(input[, annotation_cols, with = FALSE]), all.x = TRUE, by = unique(c("Run", measurement_col))) - intensities = intersect(c(intensity_ids, "Intensity", "isZero"), + intensities = intersect(c(intensity_ids, "Intensity", "AnomalyScores", "isZero"), colnames(input)) input = merge(all_possibilities, unique(input[, intensities, with = FALSE]), diff --git a/R/utils_dt_operations.R b/R/utils_dt_operations.R index 096ef5650..e6089f9ec 100644 --- a/R/utils_dt_operations.R +++ b/R/utils_dt_operations.R @@ -118,7 +118,7 @@ "ProteinName", "PeptideSequence", "PeptideModifiedSequence", "PrecursorCharge", "FragmentIon", "ProductCharge", "IsotopeLabelType", "Condition", "BioReplicate", "Run", "TechReplicate", "StandardType", - "Fraction", "DetectionQValue", "Intensity" + "Fraction", "DetectionQValue", "Intensity", "AnomalyScores" ) standard_columns_tmt = c("ProteinName", "PeptideSequence", "PrecursorCharge", From 81a9a1f032d3fdb23035af5877e564f9f7b5a11b Mon Sep 17 00:00:00 2001 From: devonjkohler Date: Tue, 29 Apr 2025 13:42:46 -0400 Subject: [PATCH 02/39] Spectronaut Anomaly Model --- DESCRIPTION | 6 +- NAMESPACE | 5 + R/MSstatsConvert_core_functions.R | 51 ++++- R/RcppExports.R | 7 + R/clean_Spectronaut.R | 23 +- R/converters_SpectronauttoMSstatsFormat.R | 53 ++++- R/utils_anomly_score.R | 204 ++++++++++++++++++ R/utils_balanced_design.R | 13 +- R/utils_classes.R | 4 +- R/utils_clean_features.R | 25 ++- R/utils_dt_operations.R | 4 +- man/MSstatsAnomalyScores.Rd | 19 ++ man/MSstatsBalancedDesign.Rd | 3 +- man/MSstatsClean.Rd | 7 +- man/MSstatsPreprocess.Rd | 1 + man/SpectronauttoMSstatsFormat.Rd | 10 + man/dot-MSstatsFormat.Rd | 2 +- man/dot-cleanByFeature.Rd | 2 +- man/dot-cleanRawSpectronaut.Rd | 7 +- man/dot-makeBalancedDesign.Rd | 2 +- man/dot-runAnomalyModel.Rd | 18 ++ man/dot-selectMSstatsColumns.Rd | 2 +- man/dot-summarizeMultipleMeasurements.Rd | 7 +- src/MSstatsConvert.so | Bin 0 -> 197006 bytes src/Makevars | 2 + src/Makevars.win | 2 + src/RcppExports.cpp | 35 ++++ src/RcppExports.o | Bin 0 -> 907296 bytes src/isolation_forest.cpp | 243 ++++++++++++++++++++++ src/isolation_forest.o | Bin 0 -> 1813184 bytes 30 files changed, 710 insertions(+), 47 deletions(-) create mode 100644 R/RcppExports.R create mode 100644 R/utils_anomly_score.R create mode 100644 man/MSstatsAnomalyScores.Rd create mode 100644 man/dot-runAnomalyModel.Rd create mode 100755 src/MSstatsConvert.so create mode 100644 src/Makevars create mode 100644 src/Makevars.win create mode 100644 src/RcppExports.cpp create mode 100644 src/RcppExports.o create mode 100644 src/isolation_forest.cpp create mode 100644 src/isolation_forest.o diff --git a/DESCRIPTION b/DESCRIPTION index 4c4f60b62..367c17144 100644 --- a/DESCRIPTION +++ b/DESCRIPTION @@ -24,12 +24,14 @@ Imports: methods, checkmate, utils, - stringi + stringi, + Rcpp Suggests: tinytest, covr, knitr, rmarkdown +LinkingTo: Rcpp Collate: 'clean_ProteinProspector.R' 'clean_Metamorpheus.R' @@ -45,6 +47,7 @@ Collate: 'clean_MaxQuant.R' 'clean_DIAUmpire.R' 'MSstatsConvert_core_functions.R' + 'RcppExports.R' 'converters_DIANNtoMSstatsFormat.R' 'converters_DIAUmpiretoMSstatsFormat.R' 'converters_FragPipetoMSstatsFormat.R' @@ -59,6 +62,7 @@ Collate: 'converters_SpectronauttoMSstatsFormat.R' 'utils_MSstatsConvert.R' 'utils_annotation.R' + 'utils_anomly_score.R' 'utils_balanced_design.R' 'utils_checks.R' 'utils_classes.R' diff --git a/NAMESPACE b/NAMESPACE index 50f4a0a3b..72b499d67 100644 --- a/NAMESPACE +++ b/NAMESPACE @@ -2,9 +2,11 @@ S3method(as.data.frame,MSstatsValidated) S3method(as.data.table,MSstatsValidated) +export(.runAnomalyModel) export(DIANNtoMSstatsFormat) export(DIAUmpiretoMSstatsFormat) export(FragPipetoMSstatsFormat) +export(MSstatsAnomalyScores) export(MSstatsBalancedDesign) export(MSstatsClean) export(MSstatsImport) @@ -25,7 +27,9 @@ export(getDataType) export(getInputFile) exportMethods(getDataType) exportMethods(getInputFile) +import(Rcpp) import(data.table) +import(parallel) importFrom(data.table,as.data.table) importFrom(data.table,fread) importFrom(data.table,melt) @@ -37,3 +41,4 @@ importFrom(log4r,file_appender) importFrom(methods,new) importFrom(stats,na.omit) importFrom(utils,sessionInfo) +useDynLib(MSstatsConvert, .registration=TRUE) diff --git a/R/MSstatsConvert_core_functions.R b/R/MSstatsConvert_core_functions.R index 0b6c03c85..c380a6b17 100644 --- a/R/MSstatsConvert_core_functions.R +++ b/R/MSstatsConvert_core_functions.R @@ -363,7 +363,7 @@ MSstatsPreprocess = function( summarize_multiple_psms = max), score_filtering = list(), exact_filtering = list(), pattern_filtering = list(), columns_to_fill = list(), - aggregate_isotopic = FALSE, ... + aggregate_isotopic = FALSE, anomaly_metrics = c(), ... ) { .checkMSstatsParams(input, annotation, feature_columns, remove_shared_peptides, @@ -380,8 +380,10 @@ MSstatsPreprocess = function( input = .handleIsotopicPeaks(input, aggregate_isotopic) input = .filterFewMeasurements(input, 1, FALSE) input = .handleSharedPeptides(input, remove_shared_peptides) - input = .cleanByFeature(input, feature_columns, feature_cleaning) - input = .handleSingleFeaturePerProtein(input, remove_single_feature_proteins) + input = .cleanByFeature(input, feature_columns, + feature_cleaning, anomaly_metrics) + input = .handleSingleFeaturePerProtein(input, + remove_single_feature_proteins) input = .mergeAnnotation(input, annotation) .fillValues(input, columns_to_fill) .adjustIntensities(input) @@ -422,7 +424,7 @@ MSstatsPreprocess = function( #' MSstatsBalancedDesign = function(input, feature_columns, fill_incomplete = TRUE, handle_fractions = TRUE, fix_missing = NULL, - remove_few = TRUE) { + remove_few = TRUE, anomaly_metrics = c()) { feature = NULL input[, feature := do.call(".combine", .SD), .SDcols = feature_columns] @@ -435,7 +437,7 @@ MSstatsBalancedDesign = function(input, feature_columns, fill_incomplete = TRUE, getOption("MSstatsLog")("INFO", msg_fractions) getOption("MSstatsMsg")("INFO", msg_fractions) } - input = .makeBalancedDesign(input, fill_incomplete) + input = .makeBalancedDesign(input, fill_incomplete, anomaly_metrics) msg_balanced = paste("** Updated quantification data to make balanced design.", "Missing values are marked by NA") getOption("MSstatsLog")("INFO", msg_balanced) @@ -445,7 +447,7 @@ MSstatsBalancedDesign = function(input, feature_columns, fill_incomplete = TRUE, with = FALSE] getOption("MSstatsLog")("INFO", "\n") - .MSstatsFormat(input) + .MSstatsFormat(input, anomaly_metrics) } @@ -512,3 +514,40 @@ MSstatsMakeAnnotation = function(input, annotation, ...) { getOption("MSstatsMsg")("INFO", msg) annotation } + +#' Run Anomaly Model +#' +#' @param input data.table preprocessed by the MSstatsBalancedDesign function +#' @param quality_metrics +#' @param run_order +#' +#' @return data.table +#' @export +MSstatsAnomalyScores = function(input, quality_metrics, run_order, + cores){ + + input = .prepareSpectronautAnomalyInput(input, quality_metrics, run_order) + input$PSM = paste0(input$PeptideSequence, input$PrecursorCharge) + + input = .runAnomalyModel(input, + n_trees=100, + max_depth=12, + cores=cores, + split_column="PSM", + quality_metrics=c( + "EGApexRT", + "EGApexRT.mean_increase", + "FGShapeQualityScore(MS1)", + "FGShapeQualityScore(MS1).mean_decrease", + "FGShapeQualityScore(MS2)", + "FGShapeQualityScore(MS2).mean_decrease")) + + input = input[, c("Run", "ProteinName", "PeptideSequence", + "PrecursorCharge", "FragmentIon", + "ProductCharge", "IsotopeLabelType", + "Condition", "BioReplicate", + "Fraction", "Intensity", "AnomalyScores")] + + return(input) + +} \ No newline at end of file diff --git a/R/RcppExports.R b/R/RcppExports.R new file mode 100644 index 000000000..93ddc27b2 --- /dev/null +++ b/R/RcppExports.R @@ -0,0 +1,7 @@ +# Generated by using Rcpp::compileAttributes() -> do not edit by hand +# Generator token: 10BE3573-1514-4C36-9D1C-5A225CD40393 + +calculate_anomaly_score <- function(df, n_trees, max_depth) { + .Call(`_MSstatsConvert_calculate_anomaly_score`, df, n_trees, max_depth) +} + diff --git a/R/clean_Spectronaut.R b/R/clean_Spectronaut.R index 87625c250..a3f20a2db 100644 --- a/R/clean_Spectronaut.R +++ b/R/clean_Spectronaut.R @@ -3,30 +3,35 @@ #' @param intensity chr, specifies which column will be used for Intensity. #' @return `data.table` #' @keywords internal -.cleanRawSpectronaut = function(msstats_object, intensity) { +.cleanRawSpectronaut = function(msstats_object, intensity, + calculateAnomalyScores, + anomalyModelFeatures) { FFrgLossType = FExcludedFromQuantification = NULL spec_input = getInputFile(msstats_object, "input") .validateSpectronautInput(spec_input) spec_input = spec_input[FFrgLossType == "noloss", ] - - if (is.character(spec_input$FExcludedFromQuantification)) { - spec_input = spec_input[FExcludedFromQuantification == "False", ] - } else { - spec_input = spec_input[!(as.logical(FExcludedFromQuantification)), ] - } f_charge_col = .findAvailable(c("FCharge", "FFrgZ"), colnames(spec_input)) pg_qval_col = .findAvailable(c("PGQvalue"), colnames(spec_input)) + interference_col = .findAvailable(c("FPossibleInterference"), + colnames(spec_input)) + exclude_col = .findAvailable(c("FExcludedFromQuantification"), + colnames(spec_input)) cols = c("PGProteinGroups", "EGModifiedSequence", "FGCharge", "FFrgIon", f_charge_col, "RFileName", "RCondition", "RReplicate", - "EGQvalue", pg_qval_col, paste0("F", intensity)) + "EGQvalue", pg_qval_col, interference_col, exclude_col, + paste0("F", intensity)) + if (calculateAnomalyScores){ + cols = c(cols, anomalyModelFeatures) + } cols = intersect(cols, colnames(spec_input)) spec_input = spec_input[, cols, with = FALSE] data.table::setnames( spec_input, c("PGProteinGroups", "EGModifiedSequence", "FGCharge", "FFrgIon", - f_charge_col, "RFileName", paste0("F", intensity), "RCondition", "RReplicate"), + f_charge_col, "RFileName", paste0("F", intensity), + "RCondition", "RReplicate"), c("ProteinName", "PeptideSequence", "PrecursorCharge", "FragmentIon", "ProductCharge", "Run", "Intensity", "Condition", "BioReplicate"), skip_absent = TRUE) diff --git a/R/converters_SpectronauttoMSstatsFormat.R b/R/converters_SpectronauttoMSstatsFormat.R index b74d1482a..b510f6508 100644 --- a/R/converters_SpectronauttoMSstatsFormat.R +++ b/R/converters_SpectronauttoMSstatsFormat.R @@ -3,6 +3,8 @@ #' @param input name of Spectronaut output, which is long-format. ProteinName, PeptideSequence, PrecursorCharge, FragmentIon, ProductCharge, IsotopeLabelType, Condition, BioReplicate, Run, Intensity, F.ExcludedFromQuantification are required. Rows with F.ExcludedFromQuantification=True will be removed. #' @param annotation name of 'annotation.txt' data which includes Condition, BioReplicate, Run. If annotation is already complete in Spectronaut, use annotation=NULL (default). It will use the annotation information from input. #' @param intensity 'PeakArea'(default) uses not normalized peak area. 'NormalizedPeakArea' uses peak area normalized by Spectronaut. +#' @param excludedFromQuantificationFilter Remove rows with F.ExcludedFromQuantification=TRUE Default is TRUE. +#' @param possibleInterferenceFilter Remove rows with F.PossibleInterference=TRUE Default is TRUE. #' @param filter_with_Qvalue FALSE(default) will not perform any filtering. TRUE will filter out the intensities that have greater than qvalue_cutoff in EG.Qvalue column. Those intensities will be replaced with zero and will be considered as censored missing values for imputation purpose. #' @param qvalue_cutoff Cutoff for EG.Qvalue. default is 0.01. #' @param ... additional parameters to `data.table::fread`. @@ -22,18 +24,26 @@ #' head(spectronaut_imported) #' SpectronauttoMSstatsFormat = function( - input, annotation = NULL, intensity = 'PeakArea', filter_with_Qvalue = FALSE, - qvalue_cutoff = 0.01, useUniquePeptide = TRUE, removeFewMeasurements=TRUE, + input, annotation = NULL, intensity = 'PeakArea', + excludedFromQuantificationFilter = TRUE, + possibleInterferenceFilter = TRUE, + filter_with_Qvalue = FALSE, qvalue_cutoff = 0.01, + useUniquePeptide = TRUE, removeFewMeasurements=TRUE, removeProtein_with1Feature = FALSE, summaryforMultipleRows = max, - use_log_file = TRUE, append = FALSE, verbose = TRUE, log_file_path = NULL, - ... + calculateAnomalyScores=FALSE, anomalyModelFeatures=c(), + runOrder=NULL, numberOfCores=1, + use_log_file = TRUE, append = FALSE, verbose = TRUE, + log_file_path = NULL, ... ) { MSstatsConvert::MSstatsLogsSettings(use_log_file, append, verbose, log_file_path) input = MSstatsConvert::MSstatsImport(list(input = input), "MSstats", "Spectronaut", ...) - input = MSstatsConvert::MSstatsClean(input, intensity = intensity) + + input = MSstatsConvert::MSstatsClean(input, intensity = intensity, + calculateAnomalyScores, + anomalyModelFeatures) annotation = MSstatsConvert::MSstatsMakeAnnotation(input, annotation) pq_filter = list(score_column = "PGQvalue", @@ -52,8 +62,23 @@ SpectronauttoMSstatsFormat = function( fill_value = NA_real_, filter = filter_with_Qvalue, drop_column = TRUE) + # excluded_interference_filter = list( + # col_name = "FPossibleInterference", + # filter_symbols = TRUE, + # behavior = "remove", + # fill_value = NA_real_, + # filter = TRUE, + # drop_column = TRUE) + excluded_quant_filter = list( + col_name = "FExcludedFromQuantification", + filter_symbols = TRUE, + behavior = "fill", + fill_value = NA_real_, + filter = TRUE, + drop_column = TRUE) - feature_columns = c("PeptideSequence", "PrecursorCharge", "FragmentIon", "ProductCharge") + feature_columns = c("PeptideSequence", "PrecursorCharge", + "FragmentIon", "ProductCharge") input = MSstatsConvert::MSstatsPreprocess( input, annotation, @@ -64,11 +89,21 @@ SpectronauttoMSstatsFormat = function( summarize_multiple_psms = summaryforMultipleRows), score_filtering = list(pgq = pq_filter, psm_q = qval_filter), - columns_to_fill = list("IsotopeLabelType" = "L")) + exact_filtering = list(#interference = excluded_interference_filter, + excluded_quant = excluded_quant_filter), + columns_to_fill = list("IsotopeLabelType" = "L"), + anomaly_metrics = anomalyModelFeatures) input[, Intensity := ifelse(Intensity == 0, NA, Intensity)] - input = MSstatsConvert::MSstatsBalancedDesign(input, feature_columns, - remove_few = removeFewMeasurements) + input = MSstatsConvert::MSstatsBalancedDesign( + input, feature_columns, + remove_few = removeFewMeasurements, + anomaly_metrics = anomalyModelFeatures) + + if (calculateAnomalyScores){ + input = MSstatsConvert::MSstatsAnomalyScores( + input, anomalyModelFeatures, runOrder, numberOfCores) + } msg_final = paste("** Finished preprocessing. The dataset is ready", "to be processed by the dataProcess function.") diff --git a/R/utils_anomly_score.R b/R/utils_anomly_score.R new file mode 100644 index 000000000..78b6363e4 --- /dev/null +++ b/R/utils_anomly_score.R @@ -0,0 +1,204 @@ +# Convert data into anomaly +.prepareSpectronautAnomalyInput = function(input, + quality_metrics, + run_order, + n_feat=100){ + input = as.data.table(input) + + input$Fragment = paste(input$PeptideSequence, + input$PrecursorCharge, + input$FragmentIon, + input$ProductCharge, sep="_") + input$PSM = paste(input$PeptideSequence, + input$PrecursorCharge, sep="_") + + # Remove fragments with more than 50% missing + runs = length(unique(input$Run)) + remove = input[is.na(Intensity), + .(count = .N / runs), + by = Fragment][count > 0.5, Fragment] + input = input[!(Fragment %in% remove)] + + # Select top N features + feature_counts = input[ + , .(MeanAbundance = mean(as.numeric(Intensity), na.rm = TRUE)), + by = .(ProteinName, Fragment)] + feature_counts[, feature_rank := frank(-MeanAbundance, ties.method = "min"), + by = ProteinName] + feature_counts = feature_counts[feature_rank <= n_feat, + .(ProteinName, Fragment)] + + input = input[feature_counts, on = .(ProteinName, Fragment)] + + # Model at PSM level + input = merge(input, run_order, by="Run", + all.x=TRUE, all.y=FALSE) + cols=c("ProteinName", "PSM", "Run", "Order", quality_metrics) + feature_data = unique( + input[, ..cols]) + setorder(feature_data, PSM, Order) + + # Scale quality metrics + feature_data[, (quality_metrics) := lapply( + .SD, function(x) as.numeric(scale(x))), + by = PSM, .SDcols = quality_metrics] + + # Apply add_features to each metric (avoids for loop) + feature_data = feature_data[, { + feature_list = lapply(.SD, .add_features) # Apply add_features to each column + feature_data = do.call(cbind, feature_list) # Combine results + feature_data[, Order := Order] # Ensure order is returned for join + feature_data + }, by = PSM, .SDcols = quality_metrics] + + # Add metrics back to df + input = merge(input, feature_data, + all.x=TRUE, all.y=FALSE, + by=c("PSM", "Order")) + + return(input) +} + +.isolationForest = function(input_data, quality_metrics, n_trees, + max_depth, cores=4){ + + + function_environment = environment() + cl = parallel::makeCluster(cores) + + parallel::clusterExport(cl, c( + "train_isolation_forest_cpp", + "as.data.table"), + envir = function_environment) + + model_results = parallel::parLapply( + cl, unique(input_data[, get(split_column)]), + function(i){ + + single_psm = input_data[get(split_column) == i, ..quality_metrics] + forest = train_isolation_forest_cpp( + single_psm, n_trees = n_trees, max_depth = max_depth) + forest$anomaly_score + } + ) + + model_results = unlist(model_results) + input_data$anomaly_scores = model_results + + return(input_data) +} + +#' Add moving window features given a quality metric vector +#' +#' @noRd +.add_features = function(quality_vector){ + + mean_increase = .add_mean_increase(quality_vector) + mean_decrease = .add_mean_decrease(quality_vector) + dispersion_increase = .add_dispersion_increase(quality_vector) + + + feature_df = data.table( + "mean_increase"=mean_increase, + "mean_decrease"=mean_decrease, + "dispersion_increase"=dispersion_increase + ) + return(feature_df) +} + +#' Calculate mean increase +#' @noRd +.add_mean_increase = function(quality_vector){ + + mean_increase = numeric(length(quality_vector)) + mean_increase[1] = 0 + d = 0.5 + + for(k in 2:length(quality_vector)) { + # 5 is reference (3 sigma) + if (mean_increase[k] > 5){ + mean_increase[k] = max(0,(quality_vector[k] - d)) + } else { + mean_increase[k] = max(0,(quality_vector[k] - d + mean_increase[k-1])) # positive CuSum + } + } + return(mean_increase) +} + +#' Calculate mean decrease +#' @noRd +.add_mean_decrease = function(quality_vector){ + + mean_decrease = numeric(length(quality_vector)) + mean_decrease[1] = 0 + d = -0.5 + + for(k in 2:length(quality_vector)) { + # 5 is reference (3 sigma) + if (mean_decrease[k]>5){ + mean_decrease[k] <- max(0,(d - quality_vector[k] + 0)) + } else { + mean_decrease[k] <- max(0,(d - quality_vector[k] + mean_decrease[k-1])) # negative CuSum + } + } + return(mean_decrease) +} + +#' Calculate dispersion increase +#' @noRd +.add_dispersion_increase = function(quality_vector){ + + # TODO: Vectorize this + dispersion_increase = numeric(length(quality_vector)) + v = numeric(length(quality_vector)) + v[1] = (sqrt(abs(quality_vector[1]))-0.822)/0.349 + d = 0.5 + for(k in 2:length(quality_vector)) { + + v[k] = (sqrt(abs(quality_vector[k]))-0.822)/0.349 + + if (dispersion_increase[k] > 5){ + dispersion_increase[k] = max(0,(v[k] - d)) + } else { + dispersion_increase[k] = max(0,(v[k] - d + dispersion_increase[k-1])) # CuSum variance + } + } + return(dispersion_increase) +} + +#' Train isolation forest model in parallel +#' @import parallel +#' @import Rcpp +#' +#' @export +.runAnomalyModel = function(input_data, + n_trees, + max_depth, + cores, + split_column, + quality_metrics){ + + function_environment = environment() + cl = parallel::makeCluster(cores) + + parallel::clusterExport(cl, c( + "calculate_anomaly_score", + "as.data.table"), + envir = function_environment) + + model_results = parallel::parLapply( + cl, unique(input_data[, get(split_column)]), + function(i){ + + single_psm = input_data[get(split_column) == i, ..quality_metrics] + forest = calculate_anomaly_score( + single_psm, n_trees, max_depth) + forest$anomaly_score + } + ) + + model_results = unlist(model_results) + input_data$AnomalyScores = model_results + + return(input_data) +} diff --git a/R/utils_balanced_design.R b/R/utils_balanced_design.R index ca43d7dec..268f76117 100644 --- a/R/utils_balanced_design.R +++ b/R/utils_balanced_design.R @@ -4,7 +4,7 @@ #' and marked as NA #' @return data.table #' @keywords internal -.makeBalancedDesign = function(input, fill_missing) { +.makeBalancedDesign = function(input, fill_missing, anomaly_metrics) { feature = NULL is_tmt = is.element("Channel", colnames(input)) @@ -14,9 +14,11 @@ c("ProteinName", "feature", "PeptideSequence", "PSM", "PrecursorCharge", "FragmentIon", "ProductCharge")) annotation_cols = intersect(colnames(input), - c("Run", "Condition", "BioReplicate", "Channel", - "Mixture", "TechRepMixture", "TechReplicate")) - intensity_ids = intersect(c("feature", "Run", "Channel", "IsotopeLabelType", + c("Run", "Condition", "BioReplicate", + "Channel", "Mixture", "TechRepMixture", + "TechReplicate")) + intensity_ids = intersect(c("feature", "Run", + "Channel", "IsotopeLabelType", "Fraction"), colnames(input)) if (is_tmt) { group_col = "Run" @@ -37,7 +39,8 @@ all_possibilities, unique(input[, annotation_cols, with = FALSE]), all.x = TRUE, by = unique(c("Run", measurement_col))) - intensities = intersect(c(intensity_ids, "Intensity", "AnomalyScores", "isZero"), + intensities = intersect(c(intensity_ids, "Intensity", + "isZero", anomaly_metrics), colnames(input)) input = merge(all_possibilities, unique(input[, intensities, with = FALSE]), diff --git a/R/utils_classes.R b/R/utils_classes.R index dafa9178a..2458fd08a 100644 --- a/R/utils_classes.R +++ b/R/utils_classes.R @@ -8,8 +8,8 @@ setOldClass("MSstatsValidated", S4Class = "MSstatsValidated") #' @importFrom methods new #' @return object of class MSstatsValidated that inherits from data.frame #' @keywords internal -.MSstatsFormat = function(input) { - input = .selectMSstatsColumns(input) +.MSstatsFormat = function(input, anomaly_metrics) { + input = .selectMSstatsColumns(input, anomaly_metrics) new("MSstatsValidated", as.data.frame(input)) } diff --git a/R/utils_clean_features.R b/R/utils_clean_features.R index 74a593c36..8786ed5f0 100644 --- a/R/utils_clean_features.R +++ b/R/utils_clean_features.R @@ -5,7 +5,8 @@ #' See the documentation for `MSstatsImport` for details. #' @return `data.table` #' @keywords internal -.cleanByFeature = function(input, feature_columns, cleaning_control) { +.cleanByFeature = function(input, feature_columns, + cleaning_control, anomaly_metrics) { if (is.element("Channel", colnames(input))) { input = .filterFewMeasurements( input, 0, @@ -21,7 +22,8 @@ input = .summarizeMultipleMeasurements( input, cleaning_control[["summarize_multiple_psms"]], - c(feature_columns, "Run")) + c(feature_columns, "Run"), + anomaly_metrics) msg = paste("** Multiple measurements in a feature and a run", "are summarized by summaryforMultipleRows:", summary_str) getOption("MSstatsLog")("INFO", msg) @@ -87,7 +89,8 @@ #' @param feature_columns chr, vector of names of columns that define features. #' @return `data.table` #' @keywords internal -.summarizeMultipleMeasurements = function(input, aggregator, feature_columns) { +.summarizeMultipleMeasurements = function(input, aggregator, + feature_columns, anomaly_metrics) { Intensity = isZero = NULL info = unique(input[, intersect(colnames(input), @@ -96,14 +99,26 @@ "PeptideSequence", "PrecursorCharge", "IsotopeLabelType")), with = FALSE]) - if (is.element("isZero", colnames(input))) { + + if (is.element("isZero", colnames(input)) & length(anomaly_metrics) == 0) { input = input[, list(Intensity = aggregator(Intensity, na.rm = TRUE), isZero = all(isZero | is.na(Intensity)) & !all(is.na(Intensity))), by = feature_columns] + } else if (length(anomaly_metrics) > 0){ + + input[, row_id := .I] + max_per_group = input[, .(max_intensity = max(Intensity, na.rm = TRUE)), + by = feature_columns] + + input = input[max_per_group, + on = c(feature_columns, "Intensity" = "max_intensity"), + nomatch = 0L, mult = "first"] + input[, row_id := NULL] + } else { input = input[, list(Intensity = aggregator(Intensity, na.rm = TRUE)), - by = feature_columns] + by = c(feature_columns)] } merge(input, info, by = intersect(colnames(input), colnames(info)), sort = FALSE) diff --git a/R/utils_dt_operations.R b/R/utils_dt_operations.R index e6089f9ec..1177823e1 100644 --- a/R/utils_dt_operations.R +++ b/R/utils_dt_operations.R @@ -111,14 +111,14 @@ #' @param input data.table #' @return data.table #' @keywords internal -.selectMSstatsColumns = function(input) { +.selectMSstatsColumns = function(input, anomaly_metrics) { Condition = NULL standard_columns = c( "ProteinName", "PeptideSequence", "PeptideModifiedSequence", "PrecursorCharge", "FragmentIon", "ProductCharge", "IsotopeLabelType", "Condition", "BioReplicate", "Run", "TechReplicate", "StandardType", - "Fraction", "DetectionQValue", "Intensity", "AnomalyScores" + "Fraction", "DetectionQValue", "Intensity", anomaly_metrics ) standard_columns_tmt = c("ProteinName", "PeptideSequence", "PrecursorCharge", diff --git a/man/MSstatsAnomalyScores.Rd b/man/MSstatsAnomalyScores.Rd new file mode 100644 index 000000000..a47a2f284 --- /dev/null +++ b/man/MSstatsAnomalyScores.Rd @@ -0,0 +1,19 @@ +% Generated by roxygen2: do not edit by hand +% Please edit documentation in R/MSstatsConvert_core_functions.R +\name{MSstatsAnomalyScores} +\alias{MSstatsAnomalyScores} +\title{Run Anomaly Model} +\usage{ +MSstatsAnomalyScores(input, quality_metrics, run_order, cores) +} +\arguments{ +\item{input}{data.table preprocessed by the MSstatsBalancedDesign function} + +\item{run_order}{} +} +\value{ +data.table +} +\description{ +Run Anomaly Model +} diff --git a/man/MSstatsBalancedDesign.Rd b/man/MSstatsBalancedDesign.Rd index 0163e4ccf..51180bd3a 100644 --- a/man/MSstatsBalancedDesign.Rd +++ b/man/MSstatsBalancedDesign.Rd @@ -10,7 +10,8 @@ MSstatsBalancedDesign( fill_incomplete = TRUE, handle_fractions = TRUE, fix_missing = NULL, - remove_few = TRUE + remove_few = TRUE, + anomaly_metrics = c() ) } \arguments{ diff --git a/man/MSstatsClean.Rd b/man/MSstatsClean.Rd index 74591b179..135f2469b 100644 --- a/man/MSstatsClean.Rd +++ b/man/MSstatsClean.Rd @@ -48,7 +48,12 @@ MSstatsClean(msstats_object, ...) \S4method{MSstatsClean}{MSstatsSpectroMineFiles}(msstats_object) -\S4method{MSstatsClean}{MSstatsSpectronautFiles}(msstats_object, intensity) +\S4method{MSstatsClean}{MSstatsSpectronautFiles}( + msstats_object, + intensity, + calculateAnomalyScores, + anomalyModelFeatures +) \S4method{MSstatsClean}{MSstatsPhilosopherFiles}( msstats_object, diff --git a/man/MSstatsPreprocess.Rd b/man/MSstatsPreprocess.Rd index fece6afa3..7ac505525 100644 --- a/man/MSstatsPreprocess.Rd +++ b/man/MSstatsPreprocess.Rd @@ -17,6 +17,7 @@ MSstatsPreprocess( pattern_filtering = list(), columns_to_fill = list(), aggregate_isotopic = FALSE, + anomaly_metrics = c(), ... ) } diff --git a/man/SpectronauttoMSstatsFormat.Rd b/man/SpectronauttoMSstatsFormat.Rd index 57af72d04..5eaf58a6f 100644 --- a/man/SpectronauttoMSstatsFormat.Rd +++ b/man/SpectronauttoMSstatsFormat.Rd @@ -8,12 +8,18 @@ SpectronauttoMSstatsFormat( input, annotation = NULL, intensity = "PeakArea", + excludedFromQuantificationFilter = TRUE, + possibleInterferenceFilter = TRUE, filter_with_Qvalue = FALSE, qvalue_cutoff = 0.01, useUniquePeptide = TRUE, removeFewMeasurements = TRUE, removeProtein_with1Feature = FALSE, summaryforMultipleRows = max, + calculateAnomalyScores = FALSE, + anomalyModelFeatures = c(), + runOrder = NULL, + numberOfCores = 1, use_log_file = TRUE, append = FALSE, verbose = TRUE, @@ -28,6 +34,10 @@ SpectronauttoMSstatsFormat( \item{intensity}{'PeakArea'(default) uses not normalized peak area. 'NormalizedPeakArea' uses peak area normalized by Spectronaut.} +\item{excludedFromQuantificationFilter}{Remove rows with F.ExcludedFromQuantification=TRUE Default is TRUE.} + +\item{possibleInterferenceFilter}{Remove rows with F.PossibleInterference=TRUE Default is TRUE.} + \item{filter_with_Qvalue}{FALSE(default) will not perform any filtering. TRUE will filter out the intensities that have greater than qvalue_cutoff in EG.Qvalue column. Those intensities will be replaced with zero and will be considered as censored missing values for imputation purpose.} \item{qvalue_cutoff}{Cutoff for EG.Qvalue. default is 0.01.} diff --git a/man/dot-MSstatsFormat.Rd b/man/dot-MSstatsFormat.Rd index 8cce81200..784a4de8d 100644 --- a/man/dot-MSstatsFormat.Rd +++ b/man/dot-MSstatsFormat.Rd @@ -4,7 +4,7 @@ \alias{.MSstatsFormat} \title{Output format for further analysis by MSstats} \usage{ -.MSstatsFormat(input) +.MSstatsFormat(input, anomaly_metrics) } \arguments{ \item{input}{data.table} diff --git a/man/dot-cleanByFeature.Rd b/man/dot-cleanByFeature.Rd index bf9f309e5..151ed40d6 100644 --- a/man/dot-cleanByFeature.Rd +++ b/man/dot-cleanByFeature.Rd @@ -4,7 +4,7 @@ \alias{.cleanByFeature} \title{Perform by-feature operations.} \usage{ -.cleanByFeature(input, feature_columns, cleaning_control) +.cleanByFeature(input, feature_columns, cleaning_control, anomaly_metrics) } \arguments{ \item{input}{\code{data.table} preprocessed by one of the cleanRaw* functions.} diff --git a/man/dot-cleanRawSpectronaut.Rd b/man/dot-cleanRawSpectronaut.Rd index 56b94717d..a3faf672e 100644 --- a/man/dot-cleanRawSpectronaut.Rd +++ b/man/dot-cleanRawSpectronaut.Rd @@ -4,7 +4,12 @@ \alias{.cleanRawSpectronaut} \title{Clean raw Spectronaut output.} \usage{ -.cleanRawSpectronaut(msstats_object, intensity) +.cleanRawSpectronaut( + msstats_object, + intensity, + calculateAnomalyScores, + anomalyModelFeatures +) } \arguments{ \item{msstats_object}{an object of class \code{MSstatsSpectronautFiles}.} diff --git a/man/dot-makeBalancedDesign.Rd b/man/dot-makeBalancedDesign.Rd index c79b10f16..b02f31c0e 100644 --- a/man/dot-makeBalancedDesign.Rd +++ b/man/dot-makeBalancedDesign.Rd @@ -4,7 +4,7 @@ \alias{.makeBalancedDesign} \title{Fill missing rows to create balanced design} \usage{ -.makeBalancedDesign(input, fill_missing) +.makeBalancedDesign(input, fill_missing, anomaly_metrics) } \arguments{ \item{input}{output of \code{MSstatsPreprocess}} diff --git a/man/dot-runAnomalyModel.Rd b/man/dot-runAnomalyModel.Rd new file mode 100644 index 000000000..58425c7ad --- /dev/null +++ b/man/dot-runAnomalyModel.Rd @@ -0,0 +1,18 @@ +% Generated by roxygen2: do not edit by hand +% Please edit documentation in R/utils_anomly_score.R +\name{.runAnomalyModel} +\alias{.runAnomalyModel} +\title{Train isolation forest model in parallel} +\usage{ +.runAnomalyModel( + input_data, + n_trees, + max_depth, + cores, + split_column, + quality_metrics +) +} +\description{ +Train isolation forest model in parallel +} diff --git a/man/dot-selectMSstatsColumns.Rd b/man/dot-selectMSstatsColumns.Rd index e8c91ee98..f819626ff 100644 --- a/man/dot-selectMSstatsColumns.Rd +++ b/man/dot-selectMSstatsColumns.Rd @@ -4,7 +4,7 @@ \alias{.selectMSstatsColumns} \title{Select columns for MSstats format} \usage{ -.selectMSstatsColumns(input) +.selectMSstatsColumns(input, anomaly_metrics) } \arguments{ \item{input}{data.table} diff --git a/man/dot-summarizeMultipleMeasurements.Rd b/man/dot-summarizeMultipleMeasurements.Rd index ae24ba701..d1653c329 100644 --- a/man/dot-summarizeMultipleMeasurements.Rd +++ b/man/dot-summarizeMultipleMeasurements.Rd @@ -4,7 +4,12 @@ \alias{.summarizeMultipleMeasurements} \title{Summarize multiple measurements per feature in a single run} \usage{ -.summarizeMultipleMeasurements(input, aggregator, feature_columns) +.summarizeMultipleMeasurements( + input, + aggregator, + feature_columns, + anomaly_metrics +) } \arguments{ \item{input}{\code{data.table} pre-processed by one of the .cleanRaw* functions.} diff --git a/src/MSstatsConvert.so b/src/MSstatsConvert.so new file mode 100755 index 0000000000000000000000000000000000000000..3f622b675b7ee593e3cb815577b9c7aece4d748d GIT binary patch literal 197006 zcmeFad3==B+5dlLChRImLK2peNpLIfvZmTHNz_`k)k3OP`!$n9DvF8_Tq@K|0JVM4 z$_Oq+TV@ip%(Q(#X;=fBW&fpB!b3&+s>pUk<-*LyWmAa;%cfXnrsHjVUWDJ@1NAE2;ax 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$(BLAS_LIBS) $(FLIBS) diff --git a/src/Makevars.win b/src/Makevars.win new file mode 100644 index 000000000..3a7f8ac93 --- /dev/null +++ b/src/Makevars.win @@ -0,0 +1,2 @@ +PKG_CXXFLAGS = $(SHLIB_OPENMP_CXXFLAGS) +PKG_LIBS = $(SHLIB_OPENMP_CXXFLAGS) $(LAPACK_LIBS) $(BLAS_LIBS) $(FLIBS) diff --git a/src/RcppExports.cpp b/src/RcppExports.cpp new file mode 100644 index 000000000..3c3d4924c --- /dev/null +++ b/src/RcppExports.cpp @@ -0,0 +1,35 @@ +// Generated by using Rcpp::compileAttributes() -> do not edit by hand +// Generator token: 10BE3573-1514-4C36-9D1C-5A225CD40393 + +#include + +using namespace Rcpp; + +#ifdef RCPP_USE_GLOBAL_ROSTREAM +Rcpp::Rostream& Rcpp::Rcout = Rcpp::Rcpp_cout_get(); +Rcpp::Rostream& Rcpp::Rcerr = Rcpp::Rcpp_cerr_get(); +#endif + +// calculate_anomaly_score +DataFrame calculate_anomaly_score(DataFrame df, int n_trees, int max_depth); +RcppExport SEXP _MSstatsConvert_calculate_anomaly_score(SEXP dfSEXP, SEXP n_treesSEXP, SEXP max_depthSEXP) { +BEGIN_RCPP + Rcpp::RObject rcpp_result_gen; + Rcpp::RNGScope rcpp_rngScope_gen; + Rcpp::traits::input_parameter< DataFrame >::type df(dfSEXP); + Rcpp::traits::input_parameter< int >::type n_trees(n_treesSEXP); + Rcpp::traits::input_parameter< int >::type max_depth(max_depthSEXP); + rcpp_result_gen = Rcpp::wrap(calculate_anomaly_score(df, n_trees, max_depth)); + return rcpp_result_gen; +END_RCPP +} + +static const R_CallMethodDef CallEntries[] = { + {"_MSstatsConvert_calculate_anomaly_score", (DL_FUNC) &_MSstatsConvert_calculate_anomaly_score, 3}, + {NULL, NULL, 0} +}; + +RcppExport void R_init_MSstatsConvert(DllInfo *dll) { + R_registerRoutines(dll, NULL, CallEntries, NULL, NULL); + R_useDynamicSymbols(dll, FALSE); +} diff --git a/src/RcppExports.o b/src/RcppExports.o new file mode 100644 index 0000000000000000000000000000000000000000..e280655d74e3823404e44a7aa493ca7b8224840f GIT binary patch literal 907296 zcmeFa3w%`7wLiYk%t;6dgg}6VN67@xB0hM9M-X)YQ^iN6kXBo5CqoDj$%`bsik0C} 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z->@p@-jmT$O31DuBh#IxFB@P!m~G4T!=Vf{&7I|>+MzxOm`{-62hVTLZv$lBKyC+` zx8;}8@;CS9-u`pd{o@+P5w{LB^Vap1M->@_6s?n2Tk4^svM7 zWw{pE`xzPBceDa|fMqS7IVJm|TWd7x4cVuY?84P$cKwb#KslY8I-kmTlw8!y#j)Hj zx(&H%+tJ4xCp$gW-rTIO%HUd>FXQIv=Oy-TJ$YQBd9uUHSp9fYcKK~>&1zwJ`qw8M zvb5bjt>10dx@XS(Crj1g>H#ZAx^!{}U%H?cX}z9n8NcOuSV>2LEtd^)`R@E` ze*I;f!b@^5Ezj8G5zG}?fSk+qW?-?Pr{_7PyEkQv+&Mg!0V9-R?x8-j+jr%J)2Par zzV1k|%_~yJ6T!2z>C70$gT1Hasb1;jG*LF;6M?SLd3P_YT8g~P$~RZs2dG?1{Z-Uo zSUZqA&y(F~LrzN%eU)>ve{9;W{Kro4ut%ltP;!N|cjr)tuC=6^`Pp!J`Y2e*6@fk$ zUca$dSe13Kyw;X8C`*2cLH~+AE0m|xx|o$yiz%!g&u_uGOD;K2F6(ygmgYq_OIz-9 zrE6QyZn&izTZXIg=GMmg&8L!h{pMEbsnUkwUVB169+!`;k2w2KF&#@X)50}rb{0lP|8{nc$Ici>Fr(4qpHYG>SZzm5Fmyh8K?tJ-4({2!L zJ@=B8&bNycyQt3dkM`%K<^1pvrJp-J96a1(*kp}v{eM@jdDa=AJwYle>xoxw^V54?K?azHiH2o)AuUrsb$pxUzRNe^xlZ+0~l^ z`9tI4LC{J0m6vz`Wb8K&7v#?i$cHZG ze6~!I#gM&ROu;CXdjq_D +#include +#include +#include +#include +#include +#include +// #include + +using namespace Rcpp; +// using namespace RcppParallel; + + +const double EM_CONSTANT = 0.5772156649; // Euler-Mascheroni constant +std::mt19937 gen(42); // Fixed random seed for reproducibility + +// Define a structure for an Isolation Tree Node +struct IsolationTreeNode { + bool is_leaf; + int size; + std::string feature; + double value; + bool is_missing_split; + std::unique_ptr left; + std::unique_ptr right; + + IsolationTreeNode(int s) : is_leaf(true), size(s), value(0), is_missing_split(false) {} + IsolationTreeNode( + std::string feat, + double val, + bool missing_split, + std::unique_ptr l, + std::unique_ptr r) + : is_leaf(false), size(0), + feature(std::move(feat)), + value(val), is_missing_split(missing_split), + left(std::move(l)), right(std::move(r)) {} +}; + +// Convert R DataFrame to C++ data structure +std::vector> convert_dataframe(const DataFrame& df) { + std::vector> data; + int n_rows = df.nrows(); + CharacterVector col_names = df.names(); + int n_cols = col_names.size(); + + for (int i = 0; i < n_rows; ++i) { + std::unordered_map row; + for (int j = 0; j < n_cols; ++j) { + NumericVector col = df[j]; + row[as(col_names[j])] = col[i]; + } + data.push_back(row); + } + return data; +} + +// Function to create an isolation tree +std::unique_ptr isolation_tree( + const std::vector>& data, + int depth = 0, int max_depth = -1) { + + int n = data.size(); + if (max_depth == -1) { + max_depth = static_cast(log2(n)); + } + if (n <= 1 || depth >= max_depth) { + return std::make_unique(n); + } + + // Create vector of features to split on + std::vector features; + for (const auto& [key, _] : data[0]) { + features.push_back(key); + } + + std::uniform_int_distribution<> feature_dist(0, features.size() - 1); + std::string split_feature = features[feature_dist(gen)]; + + // Can split on numeric or missing value + double min_val = data[0].at(split_feature); + double max_val = min_val; + bool has_missing = false; + for (const auto& row : data) { + if (std::isnan(row.at(split_feature))) { + has_missing = true; + continue; + } + min_val = std::min(min_val, row.at(split_feature)); + max_val = std::max(max_val, row.at(split_feature)); + } + + if (min_val == max_val && !has_missing) { + return std::make_unique(n); + } + + // TODO: Chance to chose missing is 50/50. Could make less likely. Test + bool is_missing_split = false; + double split_value = 0.0; + if (has_missing && (std::bernoulli_distribution(0.5)(gen) || min_val == max_val)) { + is_missing_split = true; + } else { + std::uniform_real_distribution<> split_dist(min_val, max_val); + split_value = split_dist(gen); + } + + std::vector> left_data, right_data; + for (const auto& row : data) { + if (is_missing_split) { + if (std::isnan(row.at(split_feature))) { + left_data.push_back(row); + } else { + right_data.push_back(row); + } + } else { + if (row.at(split_feature) < split_value) { + left_data.push_back(row); + } else { + right_data.push_back(row); + } + } + } + + return std::make_unique( + split_feature, split_value, is_missing_split, + isolation_tree(left_data, depth + 1, max_depth), + isolation_tree(right_data, depth + 1, max_depth) + ); +} + +// Train an isolation forest +std::vector> isolation_forest( + const std::vector>& data, + int n_trees, + int max_depth +) { + std::vector> forest; + forest.reserve(n_trees); + + for (int i = 0; i < n_trees; ++i) { + forest.push_back(isolation_tree(data, 0, max_depth)); + } + + return forest; +} + +// Compute path length of a single observation in a tree +int path_length(const IsolationTreeNode* node, const std::unordered_map& obs, int depth = 0) { + if (node->is_leaf) { + return depth + node->size; + } + + auto it = obs.find(node->feature); + if (it == obs.end()) { + return depth; // If feature is missing, return current depth + } + + if (it->second < node->value) { + return path_length(node->left.get(), obs, depth + 1); + } else { + return path_length(node->right.get(), obs, depth + 1); + } +} + +// Compute anomaly scores for data +// [[Rcpp::export]] +DataFrame calculate_anomaly_score( + DataFrame df, + int n_trees, + int max_depth +) { + + std::vector> data = convert_dataframe(df); + + int n = data.size(); + + // Generate the forest + auto forest = isolation_forest(data, n_trees, max_depth); + + // Compute average path lengths + std::vector avg_path_length(n, 0.0); + for (int i = 0; i < n; ++i) { + double total_path_length = 0.0; + for (const auto& tree : forest) { + total_path_length += path_length(tree.get(), data[i]); + } + avg_path_length[i] = total_path_length / n_trees; + } + + // Compute anomaly scores + double c_n = 2 * (log(n - 1) + EM_CONSTANT) - (2 * (n - 1) / n); + std::vector scores(n); + for (int i = 0; i < n; ++i) { + scores[i] = std::pow(2, -(avg_path_length[i] / c_n)); + } + + // Return DataFrame with results + return DataFrame::create( + _["avg_depth"] = avg_path_length, + _["anomaly_score"] = scores + ); +} + +// Parallel task struct to process each data frame +// struct ParallelTask : public Worker { +// // Input list of data frames +// const List& df_list; +// int n_trees; +// int max_depth; +// // Output list to store results +// List& result; +// +// // Constructor to initialize the worker +// ParallelTask(const Rcpp::List& df_list, int n_trees, int max_depth, Rcpp::List& result) +// : df_list(df_list), n_trees(n_trees), max_depth(max_depth), result(result) {} +// +// +// // Function to process each individual task in parallel +// void operator()(std::size_t begin, std::size_t end) { +// for (std::size_t i = begin; i < end; ++i) { +// DataFrame df = Rcpp::as(df_list[i]); +// std::vector> data = convert_dataframe(df); +// Rcpp::DataFrame scores = calculate_anomaly_score(data, +// n_trees, +// max_depth); +// result[i] = scores; +// } +// } +// }; +// Parallelized function to process a vector of data frames +// List train_anomaly_model(List df_list, int n_trees = 100, +// int max_depth = -1, int n_cores = 1) { +// int n = df_list.size(); +// List result(n); +// +// // Create the ParallelTask object +// ParallelTask task(df_list, n_trees, max_depth, result); +// +// // Run the parallel task using parallelFor +// parallelFor(0, n, task); +// +// return result; +// } \ No newline at end of file diff --git a/src/isolation_forest.o b/src/isolation_forest.o new file mode 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z11|_1Nl-^XOqOP;7%yE`hRW#$Sw@nKBB)a2LZWg3#AIofit$RQqVf!0q$){95mYI1 zK2bRjVzM+##dsxDQF#V0Qk5j52&xo0m#CZrFHD9utaUWxuncDzV+ zl8hp#W^&5hfiyO@a3dkcAhtwlmWuI8D5dg@L5q8LF}zE2dfTZ<_dz(MAbGfa^Lk2@ zW=VFyko~0&h?#{2(ZMxr4}S^32^Pg%TG}$5=rqd5>Hl1kl%;aK5_Y2U3|=%iNivFH z^)z++4g8&HQ^)dyO|q5R9+A!U_Xzb@LgsyBUu2*{8D@F%KULm&0=HWeCr#X9jW(N_ zsE!MqybE+c8v(1;XxKR2gqdsX12dbPu5WP@SD)6z2Ps^o!AB%yI2u8zOn-v{N=Ha3 z{oM|H1#6x}U3BFKU*w|;FG6PFOUNKmY^U;d^8QEvJ6=45Txsyx4DWfGP=>4x-EX5r z1>GzuQLcZC4(R3T796CJ#y>N=j2k6nb|7w|0m)fS8h7f=d)2m|HY>qAlS1Y_(qfFp zgl;~o!N(=wfzdAtzNw3GGUqTx$a Date: Tue, 13 May 2025 15:27:36 -0400 Subject: [PATCH 03/39] data health function --- DESCRIPTION | 1 + NAMESPACE | 1 + R/MSstatsConvert_core_functions.R | 42 +++++++++++- R/utils_data_health.R | 104 ++++++++++++++++++++++++++++++ man/CheckDataHealth.Rd | 20 ++++++ 5 files changed, 167 insertions(+), 1 deletion(-) create mode 100644 R/utils_data_health.R create mode 100644 man/CheckDataHealth.Rd diff --git a/DESCRIPTION b/DESCRIPTION index 367c17144..bf765ee93 100644 --- a/DESCRIPTION +++ b/DESCRIPTION @@ -67,6 +67,7 @@ Collate: 'utils_checks.R' 'utils_classes.R' 'utils_clean_features.R' + 'utils_data_health.R' 'utils_documentation.R' 'utils_dt_operations.R' 'utils_filtering.R' diff --git a/NAMESPACE b/NAMESPACE index 72b499d67..810defbf1 100644 --- a/NAMESPACE +++ b/NAMESPACE @@ -3,6 +3,7 @@ S3method(as.data.frame,MSstatsValidated) S3method(as.data.table,MSstatsValidated) export(.runAnomalyModel) +export(CheckDataHealth) export(DIANNtoMSstatsFormat) export(DIAUmpiretoMSstatsFormat) export(FragPipetoMSstatsFormat) diff --git a/R/MSstatsConvert_core_functions.R b/R/MSstatsConvert_core_functions.R index c380a6b17..ccf5913f0 100644 --- a/R/MSstatsConvert_core_functions.R +++ b/R/MSstatsConvert_core_functions.R @@ -546,8 +546,48 @@ MSstatsAnomalyScores = function(input, quality_metrics, run_order, "PrecursorCharge", "FragmentIon", "ProductCharge", "IsotopeLabelType", "Condition", "BioReplicate", - "Fraction", "Intensity", "AnomalyScores")] + "Fraction", "Intensity", "AnomalyScores", + "EGApexRT", + "EGApexRT.mean_increase", + "FGShapeQualityScore(MS1)", + "FGShapeQualityScore(MS1).mean_decrease", + "FGShapeQualityScore(MS2)", + "FGShapeQualityScore(MS2).mean_decrease")] return(input) +} + +#' Takes as input +#' +#' @param input MSstats input which is the output of a converter +#' @return data.table +#' @export +CheckDataHealth = function(input, + quality_metrics = c( + "EGApexRT", + "FGShapeQualityScore(MS1)", + "FGShapeQualityScore(MS2)" + )){ + + input = as.data.table(input) + + # All intensity characteristics + missing_percent = .checkMissing(input) + zero_truncated = .checkIntensityDistribution(input) + + # Feature specific characteristics + input$Feature = paste(input$PeptideSequence, + input$PrecursorCharge, + input$FragmentIon, + input$ProductCharge, sep="_") + feature_data = .checkFeatureSD(input) + outlier_info = .checkFeatureOutliers(input, feature_data) + feature_data = outlier_info[[1]] + outlier_summary = outlier_info[[2]] + feature_data = .checkFeatureCoverage(input, feature_data) + + skew_results = .checkAnomalySkew(input) + + return(list(feature_data, skew_results)) } \ No newline at end of file diff --git a/R/utils_data_health.R b/R/utils_data_health.R new file mode 100644 index 000000000..95f878a4d --- /dev/null +++ b/R/utils_data_health.R @@ -0,0 +1,104 @@ +.checkMissing = function(input){ + + missing_percent = sum(is.na(input$Intensity)) / nrow(input) + msg = paste0(as.character(round(missing_percent,4)*100), + "% of the values are missing across all intensities") + getOption("MSstatsMsg")("INFO", msg) + + return(missing_percent) +} + +.checkIntensityDistribution = function(input){ + log_intensities = log2(input$Intensity) + log_intensities = log_intensities[!is.na(log_intensities)] + mean_int = mean(log_intensities, na.rm=TRUE) #quantile + sd_int = sd(log_intensities, na.rm=TRUE) + + if (mean_int - (2*sd_int) < 0){ + below_zero_warning = TRUE + + msg = paste0("Intensity distribution indicates zero truncated data.", + " More missing values than normal should be expected.") + getOption("MSstatsMsg")("INFO", msg) + } else { + below_zero_warning = FALSE + + msg = paste0("Intensity distribution standard truncated data.") + getOption("MSstatsMsg")("INFO", msg) + } + + return(below_zero_warning) + +} + +.checkFeatureSD = function(input){ + sd_data = input[, .(sd_Intensity = sd(log2(Intensity), na.rm = TRUE), + mean_Intensity = mean(log2(Intensity), na.rm = TRUE), + ratio = sd(Intensity, na.rm = TRUE) / mean( + Intensity, na.rm = TRUE)), + by = Feature] + + high_ratio = nrow(sd_data[sd_data$ratio > .5]) / nrow(sd_data) # by condition + msg = paste0(as.character(round(high_ratio,4)*100), + "% of features have a ratio of standard deviation to mean > 0.5.", + " A high value here could indicate problematic measurements.") + getOption("MSstatsMsg")("INFO", msg) + + return(sd_data) +} + +.checkFeatureOutliers = function(input, feature_data){ + + full_dt = merge(input, feature_data, by = "Feature", all.x = TRUE) + full_dt[, is_outlier := abs( + log2(Intensity) - mean_Intensity) > 2 * sd_Intensity] # switch to quantile + percent_outlier = sum(full_dt$is_outlier == TRUE, na.rm=TRUE + ) / nrow(full_dt[!is.na(full_dt$Intensity)]) + + outlier_info = full_dt[, .(outliers = sum(is_outlier, na.rm=TRUE)), + by = Feature] + feature_data = merge(feature_data, outlier_info, + by = "Feature", all.x = TRUE) + + msg = paste0(as.character(round(percent_outlier,4)*100), + "% of all measured intensities fall within the outlier range") + getOption("MSstatsMsg")("INFO", msg) + + return(list(feature_data, percent_outlier)) +} + +.checkFeatureCoverage = function(input, feature_data){ + n_run = length(unique(input$Run)) + missing_check = input[, .(percent_missing = sum(is.na(Intensity)) / n_run), + by=Feature] + feature_data = merge(feature_data, missing_check, + by = "Feature", all.x = TRUE) + + high_missing = nrow(feature_data[feature_data$percent_missing > .5] + ) / nrow(feature_data) + msg = paste0(as.character(round(high_missing, 4)*100), + "% of features are missing in more than half the runs.", + " These features may need to be removed.") + getOption("MSstatsMsg")("INFO", msg) + + return(feature_data) +} + +pearson_skewness = function(x) { + n = length(x) + mean_x = mean(x) + sd_x = sd(x) # sample standard deviation + skewness = sum((x - mean_x)^3) / n / (sd_x^3) + return(skewness) +} + +.checkAnomalySkew = function(input){ + + input$PSM = paste(input$PeptideSequence, + input$PrecursorCharge, sep="_") + + skew_results = input[, .(skew = pearson_skewness(AnomalyScores)), by = PSM] + + return(skew_results) + +} \ No newline at end of file diff --git a/man/CheckDataHealth.Rd b/man/CheckDataHealth.Rd new file mode 100644 index 000000000..67ac83499 --- /dev/null +++ b/man/CheckDataHealth.Rd @@ -0,0 +1,20 @@ +% Generated by roxygen2: do not edit by hand +% Please edit documentation in R/MSstatsConvert_core_functions.R +\name{CheckDataHealth} +\alias{CheckDataHealth} +\title{Takes as input} +\usage{ +CheckDataHealth( + input, + quality_metrics = c("EGApexRT", "FGShapeQualityScore(MS1)", "FGShapeQualityScore(MS2)") +) +} +\arguments{ +\item{input}{MSstats input which is the output of a converter} +} +\value{ +data.table +} +\description{ +Takes as input +} From e1c19ccd98bc1efa8302a1c11044962369f6d85f Mon Sep 17 00:00:00 2001 From: devonjkohler Date: Tue, 13 May 2025 16:13:59 -0400 Subject: [PATCH 04/39] exposed iso forest hyperparams to user --- R/MSstatsConvert_core_functions.R | 42 +++++++++++------------ R/converters_SpectronauttoMSstatsFormat.R | 6 ++-- 2 files changed, 24 insertions(+), 24 deletions(-) diff --git a/R/MSstatsConvert_core_functions.R b/R/MSstatsConvert_core_functions.R index ccf5913f0..5369c4e17 100644 --- a/R/MSstatsConvert_core_functions.R +++ b/R/MSstatsConvert_core_functions.R @@ -523,36 +523,34 @@ MSstatsMakeAnnotation = function(input, annotation, ...) { #' #' @return data.table #' @export -MSstatsAnomalyScores = function(input, quality_metrics, run_order, - cores){ +MSstatsAnomalyScores = function(input, quality_metrics, temporal_direction, + run_order, n_trees, max_depth, cores){ input = .prepareSpectronautAnomalyInput(input, quality_metrics, run_order) input$PSM = paste0(input$PeptideSequence, input$PrecursorCharge) + for (i in seq_along(quality_metrics)){ + if (temporal_direction[i] != FALSE){ + quality_metrics = c(quality_metrics, + paste0(quality_metrics[i], ".mean_", + temporal_direction[i])) + } + } + input = .runAnomalyModel(input, - n_trees=100, - max_depth=12, + n_trees=n_trees, + max_depth=max_depth, cores=cores, split_column="PSM", - quality_metrics=c( - "EGApexRT", - "EGApexRT.mean_increase", - "FGShapeQualityScore(MS1)", - "FGShapeQualityScore(MS1).mean_decrease", - "FGShapeQualityScore(MS2)", - "FGShapeQualityScore(MS2).mean_decrease")) + quality_metrics=quality_metrics) - input = input[, c("Run", "ProteinName", "PeptideSequence", - "PrecursorCharge", "FragmentIon", - "ProductCharge", "IsotopeLabelType", - "Condition", "BioReplicate", - "Fraction", "Intensity", "AnomalyScores", - "EGApexRT", - "EGApexRT.mean_increase", - "FGShapeQualityScore(MS1)", - "FGShapeQualityScore(MS1).mean_decrease", - "FGShapeQualityScore(MS2)", - "FGShapeQualityScore(MS2).mean_decrease")] + subset = c("Run", "ProteinName", "PeptideSequence", + "PrecursorCharge", "FragmentIon", + "ProductCharge", "IsotopeLabelType", + "Condition", "BioReplicate", + "Fraction", "Intensity", "AnomalyScores", + quality_metrics) + input = input[, ..subset] return(input) diff --git a/R/converters_SpectronauttoMSstatsFormat.R b/R/converters_SpectronauttoMSstatsFormat.R index b510f6508..2f5aba023 100644 --- a/R/converters_SpectronauttoMSstatsFormat.R +++ b/R/converters_SpectronauttoMSstatsFormat.R @@ -31,7 +31,8 @@ SpectronauttoMSstatsFormat = function( useUniquePeptide = TRUE, removeFewMeasurements=TRUE, removeProtein_with1Feature = FALSE, summaryforMultipleRows = max, calculateAnomalyScores=FALSE, anomalyModelFeatures=c(), - runOrder=NULL, numberOfCores=1, + anomalyModelFeatureTemporal=c(), + runOrder=NULL, n_trees=100, max_depth=12, numberOfCores=1, use_log_file = TRUE, append = FALSE, verbose = TRUE, log_file_path = NULL, ... ) { @@ -102,7 +103,8 @@ SpectronauttoMSstatsFormat = function( if (calculateAnomalyScores){ input = MSstatsConvert::MSstatsAnomalyScores( - input, anomalyModelFeatures, runOrder, numberOfCores) + input, anomalyModelFeatures, anomalyModelFeatureTemporal, + runOrder, n_trees, max_depth, numberOfCores) } msg_final = paste("** Finished preprocessing. The dataset is ready", From 47b758f3532e09af85b7de6d474ce6c73cfc14c7 Mon Sep 17 00:00:00 2001 From: devonjkohler Date: Tue, 13 May 2025 16:28:55 -0400 Subject: [PATCH 05/39] added auto option for max_depth --- R/converters_SpectronauttoMSstatsFormat.R | 2 +- R/utils_anomly_score.R | 8 +++++++- 2 files changed, 8 insertions(+), 2 deletions(-) diff --git a/R/converters_SpectronauttoMSstatsFormat.R b/R/converters_SpectronauttoMSstatsFormat.R index 2f5aba023..5a0e3b1c0 100644 --- a/R/converters_SpectronauttoMSstatsFormat.R +++ b/R/converters_SpectronauttoMSstatsFormat.R @@ -32,7 +32,7 @@ SpectronauttoMSstatsFormat = function( removeProtein_with1Feature = FALSE, summaryforMultipleRows = max, calculateAnomalyScores=FALSE, anomalyModelFeatures=c(), anomalyModelFeatureTemporal=c(), - runOrder=NULL, n_trees=100, max_depth=12, numberOfCores=1, + runOrder=NULL, n_trees=100, max_depth="auto", numberOfCores=1, use_log_file = TRUE, append = FALSE, verbose = TRUE, log_file_path = NULL, ... ) { diff --git a/R/utils_anomly_score.R b/R/utils_anomly_score.R index 78b6363e4..90c620294 100644 --- a/R/utils_anomly_score.R +++ b/R/utils_anomly_score.R @@ -183,7 +183,8 @@ parallel::clusterExport(cl, c( "calculate_anomaly_score", - "as.data.table"), + "as.data.table", + "max_depth"), envir = function_environment) model_results = parallel::parLapply( @@ -191,6 +192,11 @@ function(i){ single_psm = input_data[get(split_column) == i, ..quality_metrics] + + if (max_depth == "auto"){ + max_depth = round(log2(nrow(single_psm))) + } + forest = calculate_anomaly_score( single_psm, n_trees, max_depth) forest$anomaly_score From a1552b946ab17dbfda154c59cd0088e9066b0ffd Mon Sep 17 00:00:00 2001 From: devonjkohler Date: Fri, 23 May 2025 16:57:06 -0400 Subject: [PATCH 06/39] flexible temporal params --- R/MSstatsConvert_core_functions.R | 4 ++-- 1 file changed, 2 insertions(+), 2 deletions(-) diff --git a/R/MSstatsConvert_core_functions.R b/R/MSstatsConvert_core_functions.R index 5369c4e17..3b82db8ae 100644 --- a/R/MSstatsConvert_core_functions.R +++ b/R/MSstatsConvert_core_functions.R @@ -531,8 +531,8 @@ MSstatsAnomalyScores = function(input, quality_metrics, temporal_direction, for (i in seq_along(quality_metrics)){ if (temporal_direction[i] != FALSE){ - quality_metrics = c(quality_metrics, - paste0(quality_metrics[i], ".mean_", + quality_metrics = c(quality_metrics, + paste0(quality_metrics[i], ".", temporal_direction[i])) } } From 7db28eb220822f568883a9cf85cd5743fcc06245 Mon Sep 17 00:00:00 2001 From: devonjkohler Date: Mon, 26 May 2025 08:10:22 -0400 Subject: [PATCH 07/39] handle missing temporal values --- R/utils_anomly_score.R | 19 +++++++++++++------ 1 file changed, 13 insertions(+), 6 deletions(-) diff --git a/R/utils_anomly_score.R b/R/utils_anomly_score.R index 90c620294..40eff180b 100644 --- a/R/utils_anomly_score.R +++ b/R/utils_anomly_score.R @@ -117,9 +117,11 @@ for(k in 2:length(quality_vector)) { # 5 is reference (3 sigma) if (mean_increase[k] > 5){ - mean_increase[k] = max(0,(quality_vector[k] - d)) + mean_increase[k] = max(0,(quality_vector[k] - d), na.rm = TRUE) } else { - mean_increase[k] = max(0,(quality_vector[k] - d + mean_increase[k-1])) # positive CuSum + mean_increase[k] = max(0, + (quality_vector[k] - d + mean_increase[k-1]), + na.rm = TRUE) # positive CuSum } } return(mean_increase) @@ -136,9 +138,11 @@ for(k in 2:length(quality_vector)) { # 5 is reference (3 sigma) if (mean_decrease[k]>5){ - mean_decrease[k] <- max(0,(d - quality_vector[k] + 0)) + mean_decrease[k] <- max(0,(d - quality_vector[k] + 0), na.rm = TRUE) } else { - mean_decrease[k] <- max(0,(d - quality_vector[k] + mean_decrease[k-1])) # negative CuSum + mean_decrease[k] <- max(0, + (d - quality_vector[k] + mean_decrease[k-1]), + na.rm = TRUE) # negative CuSum } } return(mean_decrease) @@ -158,9 +162,12 @@ v[k] = (sqrt(abs(quality_vector[k]))-0.822)/0.349 if (dispersion_increase[k] > 5){ - dispersion_increase[k] = max(0,(v[k] - d)) + dispersion_increase[k] = max(0,(v[k] - d), + na.rm = TRUE) } else { - dispersion_increase[k] = max(0,(v[k] - d + dispersion_increase[k-1])) # CuSum variance + dispersion_increase[k] = max(0, + (v[k] - d + dispersion_increase[k-1]), + na.rm = TRUE) # CuSum variance } } return(dispersion_increase) From 843c58646c0e998065d321ad6e48f0c1a5459023 Mon Sep 17 00:00:00 2001 From: devonjkohler Date: Tue, 27 May 2025 11:49:37 -0400 Subject: [PATCH 08/39] bug in column selection --- R/MSstatsConvert_core_functions.R | 16 +++++++++------- 1 file changed, 9 insertions(+), 7 deletions(-) diff --git a/R/MSstatsConvert_core_functions.R b/R/MSstatsConvert_core_functions.R index 5369c4e17..d415a1ced 100644 --- a/R/MSstatsConvert_core_functions.R +++ b/R/MSstatsConvert_core_functions.R @@ -544,13 +544,15 @@ MSstatsAnomalyScores = function(input, quality_metrics, temporal_direction, split_column="PSM", quality_metrics=quality_metrics) - subset = c("Run", "ProteinName", "PeptideSequence", - "PrecursorCharge", "FragmentIon", - "ProductCharge", "IsotopeLabelType", - "Condition", "BioReplicate", - "Fraction", "Intensity", "AnomalyScores", - quality_metrics) - input = input[, ..subset] + subset_cols = c("Run", "ProteinName", "PeptideSequence", + "PrecursorCharge", "FragmentIon", + "ProductCharge", "IsotopeLabelType", + "Condition", "BioReplicate", + "Fraction", "Intensity", "AnomalyScores", + quality_metrics) + + subset_cols = subset_cols[subset_cols %in% names(input)] + input = input[, ..subset_cols] return(input) From c28dcfa9e8dd5f0ef5366659874972d8357a6457 Mon Sep 17 00:00:00 2001 From: tonywu1999 Date: Wed, 18 Jun 2025 16:16:00 -0400 Subject: [PATCH 09/39] fix(anomaly-model): Add n_trees and other variables for parallelization --- R/{utils_anomly_score.R => utils_anomaly_score.R} | 5 ++++- 1 file changed, 4 insertions(+), 1 deletion(-) rename R/{utils_anomly_score.R => utils_anomaly_score.R} (98%) diff --git a/R/utils_anomly_score.R b/R/utils_anomaly_score.R similarity index 98% rename from R/utils_anomly_score.R rename to R/utils_anomaly_score.R index 40eff180b..1440700b3 100644 --- a/R/utils_anomly_score.R +++ b/R/utils_anomaly_score.R @@ -191,7 +191,10 @@ parallel::clusterExport(cl, c( "calculate_anomaly_score", "as.data.table", - "max_depth"), + "max_depth", + "n_trees", + "split_column", + "quality_metrics"), envir = function_environment) model_results = parallel::parLapply( From 2841f12fe0b272757ff4094249def289e41bebf9 Mon Sep 17 00:00:00 2001 From: Tony Wu Date: Thu, 19 Jun 2025 09:56:18 -0400 Subject: [PATCH 10/39] run devtools::document after renaming runAnomalyModel file name --- DESCRIPTION | 2 +- NAMESPACE | 1 - R/RcppExports.R | 2 +- man/MSstatsAnomalyScores.Rd | 10 +++++++++- man/SpectronauttoMSstatsFormat.Rd | 3 +++ man/dot-runAnomalyModel.Rd | 2 +- src/MSstatsConvert.so | Bin 197006 -> 181950 bytes src/RcppExports.o | Bin 907296 -> 601024 bytes src/isolation_forest.o | Bin 1813184 -> 1103312 bytes 9 files changed, 15 insertions(+), 5 deletions(-) diff --git a/DESCRIPTION b/DESCRIPTION index bf765ee93..7639196fc 100644 --- a/DESCRIPTION +++ b/DESCRIPTION @@ -62,7 +62,7 @@ Collate: 'converters_SpectronauttoMSstatsFormat.R' 'utils_MSstatsConvert.R' 'utils_annotation.R' - 'utils_anomly_score.R' + 'utils_anomaly_score.R' 'utils_balanced_design.R' 'utils_checks.R' 'utils_classes.R' diff --git a/NAMESPACE b/NAMESPACE index 810defbf1..ef2a31c7e 100644 --- a/NAMESPACE +++ b/NAMESPACE @@ -42,4 +42,3 @@ importFrom(log4r,file_appender) importFrom(methods,new) importFrom(stats,na.omit) importFrom(utils,sessionInfo) -useDynLib(MSstatsConvert, .registration=TRUE) diff --git a/R/RcppExports.R b/R/RcppExports.R index 93ddc27b2..53249132e 100644 --- a/R/RcppExports.R +++ b/R/RcppExports.R @@ -2,6 +2,6 @@ # Generator token: 10BE3573-1514-4C36-9D1C-5A225CD40393 calculate_anomaly_score <- function(df, n_trees, max_depth) { - .Call(`_MSstatsConvert_calculate_anomaly_score`, df, n_trees, max_depth) + .Call('_MSstatsConvert_calculate_anomaly_score', PACKAGE = 'MSstatsConvert', df, n_trees, max_depth) } diff --git a/man/MSstatsAnomalyScores.Rd b/man/MSstatsAnomalyScores.Rd index a47a2f284..8046ef404 100644 --- a/man/MSstatsAnomalyScores.Rd +++ b/man/MSstatsAnomalyScores.Rd @@ -4,7 +4,15 @@ \alias{MSstatsAnomalyScores} \title{Run Anomaly Model} \usage{ -MSstatsAnomalyScores(input, quality_metrics, run_order, cores) +MSstatsAnomalyScores( + input, + quality_metrics, + temporal_direction, + run_order, + n_trees, + max_depth, + cores +) } \arguments{ \item{input}{data.table preprocessed by the MSstatsBalancedDesign function} diff --git a/man/SpectronauttoMSstatsFormat.Rd b/man/SpectronauttoMSstatsFormat.Rd index 5eaf58a6f..0af33aa56 100644 --- a/man/SpectronauttoMSstatsFormat.Rd +++ b/man/SpectronauttoMSstatsFormat.Rd @@ -18,7 +18,10 @@ SpectronauttoMSstatsFormat( summaryforMultipleRows = max, calculateAnomalyScores = FALSE, anomalyModelFeatures = c(), + anomalyModelFeatureTemporal = c(), runOrder = NULL, + n_trees = 100, + max_depth = "auto", numberOfCores = 1, use_log_file = TRUE, append = FALSE, diff --git a/man/dot-runAnomalyModel.Rd b/man/dot-runAnomalyModel.Rd index 58425c7ad..590dd5e11 100644 --- a/man/dot-runAnomalyModel.Rd +++ b/man/dot-runAnomalyModel.Rd @@ -1,5 +1,5 @@ % Generated by roxygen2: do not edit by hand -% Please edit documentation in R/utils_anomly_score.R +% Please edit documentation in R/utils_anomaly_score.R \name{.runAnomalyModel} \alias{.runAnomalyModel} \title{Train isolation forest model in parallel} diff --git a/src/MSstatsConvert.so b/src/MSstatsConvert.so index 3f622b675b7ee593e3cb815577b9c7aece4d748d..24f9ef0014cd3e73f898ec8d8693ca99842f7b05 100755 GIT binary patch literal 181950 zcmeFad3aPs_BUR)J4<&GAdpT%0J9L(1Z0y%GUCu7E+M!=km!si0hd77!39~8h&qv= zUn3|=90};mq+6K*0R_L~5X6~@;07peGeZZQu^})**t!{Fzn@Rly-BC(1aRKx_j~_H zo~LtfRh_Cjb?VfqQ>RYV{q*e7AESiO1pdPCi^Z?pD#VkeT^S`3@T)Tkk)NM?Ltd_o zYW>eHv$n+P;ZVfzXVFvg^XJ|F=)4xN!1C;R*@OP9U>GJo&3_@HwD}z``T29_Jv3=< 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z->@p@-jmT$O31DuBh#IxFB@P!m~G4T!=Vf{&7I|>+MzxOm`{-62hVTLZv$lBKyC+` zx8;}8@;CS9-u`pd{o@+P5w{LB^Vap1M->@_6s?n2Tk4^svM7 zWw{pE`xzPBceDa|fMqS7IVJm|TWd7x4cVuY?84P$cKwb#KslY8I-kmTlw8!y#j)Hj zx(&H%+tJ4xCp$gW-rTIO%HUd>FXQIv=Oy-TJ$YQBd9uUHSp9fYcKK~>&1zwJ`qw8M zvb5bjt>10dx@XS(Crj1g>H#ZAx^!{}U%H?cX}z9n8NcOuSV>2LEtd^)`R@E` ze*I;f!b@^5Ezj8G5zG}?fSk+qW?-?Pr{_7PyEkQv+&Mg!0V9-R?x8-j+jr%J)2Par zzV1k|%_~yJ6T!2z>C70$gT1Hasb1;jG*LF;6M?SLd3P_YT8g~P$~RZs2dG?1{Z-Uo zSUZqA&y(F~LrzN%eU)>ve{9;W{Kro4ut%ltP;!N|cjr)tuC=6^`Pp!J`Y2e*6@fk$ zUca$dSe13Kyw;X8C`*2cLH~+AE0m|xx|o$yiz%!g&u_uGOD;K2F6(ygmgYq_OIz-9 zrE6QyZn&izTZXIg=GMmg&8L!h{pMEbsnUkwUVB169+!`;k2w2KF&#@X)50}rb{0lP|8{nc$Ici>Fr(4qpHYG>SZzm5Fmyh8K?tJ-4({2!L zJ@=B8&bNycyQt3dkM`%K<^1pvrJp-J96a1(*kp}v{eM@jdDa=AJwYle>xoxw^V54?K?azHiH2o)AuUrsb$pxUzRNe^xlZ+0~l^ z`9tI4LC{J0m6vz`Wb8K&7v#?i$cHZG ze6~!I#gM&ROu;CXdjq_D +#include +#include +#include +#include +#include +#include +// #include + +using namespace Rcpp; +// using namespace RcppParallel; + + +const double EM_CONSTANT = 0.5772156649; // Euler-Mascheroni constant +std::mt19937 gen(42); // Fixed random seed for reproducibility + +// Define a structure for an Isolation Tree Node +struct IsolationTreeNode { + bool is_leaf; + int size; + std::string feature; + double value; + bool is_missing_split; + std::unique_ptr left; + std::unique_ptr right; + + IsolationTreeNode(int s) : is_leaf(true), size(s), value(0), is_missing_split(false) {} + IsolationTreeNode( + std::string feat, + double val, + bool missing_split, + std::unique_ptr l, + std::unique_ptr r) + : is_leaf(false), size(0), + feature(std::move(feat)), + value(val), is_missing_split(missing_split), + left(std::move(l)), right(std::move(r)) {} +}; + +// Convert R DataFrame to C++ data structure +std::vector> convert_dataframe(const DataFrame& df) { + std::vector> data; + int n_rows = df.nrows(); + CharacterVector col_names = df.names(); + int n_cols = col_names.size(); + + for (int i = 0; i < n_rows; ++i) { + std::unordered_map row; + for (int j = 0; j < n_cols; ++j) { + NumericVector col = df[j]; + row[as(col_names[j])] = col[i]; + } + data.push_back(row); + } + return data; +} + +// Function to create an isolation tree +std::unique_ptr isolation_tree( + const std::vector>& data, + int depth = 0, int max_depth = -1) { + + int n = data.size(); + if (max_depth == -1) { + max_depth = static_cast(log2(n)); + } + if (n <= 1 || depth >= max_depth) { + return std::make_unique(n); + } + + // Create vector of features to split on + std::vector features; + for (const auto& [key, _] : data[0]) { + features.push_back(key); + } + + std::uniform_int_distribution<> feature_dist(0, features.size() - 1); + std::string split_feature = features[feature_dist(gen)]; + + // Can split on numeric or missing value + double min_val = data[0].at(split_feature); + double max_val = min_val; + bool has_missing = false; + for (const auto& row : data) { + if (std::isnan(row.at(split_feature))) { + has_missing = true; + continue; + } + min_val = std::min(min_val, row.at(split_feature)); + max_val = std::max(max_val, row.at(split_feature)); + } + + if (min_val == max_val && !has_missing) { + return std::make_unique(n); + } + + // TODO: Chance to chose missing is 50/50. Could make less likely. Test + bool is_missing_split = false; + double split_value = 0.0; + if (has_missing && (std::bernoulli_distribution(0.5)(gen) || min_val == max_val)) { + is_missing_split = true; + } else { + std::uniform_real_distribution<> split_dist(min_val, max_val); + split_value = split_dist(gen); + } + + std::vector> left_data, right_data; + for (const auto& row : data) { + if (is_missing_split) { + if (std::isnan(row.at(split_feature))) { + left_data.push_back(row); + } else { + right_data.push_back(row); + } + } else { + if (row.at(split_feature) < split_value) { + left_data.push_back(row); + } else { + right_data.push_back(row); + } + } + } + + return std::make_unique( + split_feature, split_value, is_missing_split, + isolation_tree(left_data, depth + 1, max_depth), + isolation_tree(right_data, depth + 1, max_depth) + ); +} + +// Train an isolation forest +std::vector> isolation_forest( + const std::vector>& data, + int n_trees, + int max_depth +) { + std::vector> forest; + forest.reserve(n_trees); + + for (int i = 0; i < n_trees; ++i) { + forest.push_back(isolation_tree(data, 0, max_depth)); + } + + return forest; +} + +// Compute path length of a single observation in a tree +int path_length(const IsolationTreeNode* node, const std::unordered_map& obs, int depth = 0) { + if (node->is_leaf) { + return depth + node->size; + } + + auto it = obs.find(node->feature); + if (it == obs.end()) { + return depth; // If feature is missing, return current depth + } + + if (it->second < node->value) { + return path_length(node->left.get(), obs, depth + 1); + } else { + return path_length(node->right.get(), obs, depth + 1); + } +} + +// Compute anomaly scores for data +// [[Rcpp::export]] +DataFrame calculate_anomaly_score( + DataFrame df, + int n_trees, + int max_depth +) { + + std::vector> data = convert_dataframe(df); + + int n = data.size(); + + // Generate the forest + auto forest = isolation_forest(data, n_trees, max_depth); + + // Compute average path lengths + std::vector avg_path_length(n, 0.0); + for (int i = 0; i < n; ++i) { + double total_path_length = 0.0; + for (const auto& tree : forest) { + total_path_length += path_length(tree.get(), data[i]); + } + avg_path_length[i] = total_path_length / n_trees; + } + + // Compute anomaly scores + double c_n = 2 * (log(n - 1) + EM_CONSTANT) - (2 * (n - 1) / n); + std::vector scores(n); + for (int i = 0; i < n; ++i) { + scores[i] = std::pow(2, -(avg_path_length[i] / c_n)); + } + + // Return DataFrame with results + return DataFrame::create( + _["avg_depth"] = avg_path_length, + _["anomaly_score"] = scores + ); +} + +// Parallel task struct to process each data frame +// struct ParallelTask : public Worker { +// // Input list of data frames +// const List& df_list; +// int n_trees; +// int max_depth; +// // Output list to store results +// List& result; +// +// // Constructor to initialize the worker +// ParallelTask(const Rcpp::List& df_list, int n_trees, int max_depth, Rcpp::List& result) +// : df_list(df_list), n_trees(n_trees), max_depth(max_depth), result(result) {} +// +// +// // Function to process each individual task in parallel +// void operator()(std::size_t begin, std::size_t end) { +// for (std::size_t i = begin; i < end; ++i) { +// DataFrame df = Rcpp::as(df_list[i]); +// std::vector> data = convert_dataframe(df); +// Rcpp::DataFrame scores = calculate_anomaly_score(data, +// n_trees, +// max_depth); +// result[i] = scores; +// } +// } +// }; +// Parallelized function to process a vector of data frames +// List train_anomaly_model(List df_list, int n_trees = 100, +// int max_depth = -1, int n_cores = 1) { +// int n = df_list.size(); +// List result(n); +// +// // Create the ParallelTask object +// ParallelTask task(df_list, n_trees, max_depth, result); +// +// // Run the parallel task using parallelFor +// parallelFor(0, n, task); +// +// return result; +// } \ No newline at end of file diff --git a/src/isolation_forest.o b/src/isolation_forest.o new file mode 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z11|_1Nl-^XOqOP;7%yE`hRW#$Sw@nKBB)a2LZWg3#AIofit$RQqVf!0q$){95mYI1 zK2bRjVzM+##dsxDQF#V0Qk5j52&xo0m#CZrFHD9utaUWxuncDzV+ zl8hp#W^&5hfiyO@a3dkcAhtwlmWuI8D5dg@L5q8LF}zE2dfTZ<_dz(MAbGfa^Lk2@ zW=VFyko~0&h?#{2(ZMxr4}S^32^Pg%TG}$5=rqd5>Hl1kl%;aK5_Y2U3|=%iNivFH z^)z++4g8&HQ^)dyO|q5R9+A!U_Xzb@LgsyBUu2*{8D@F%KULm&0=HWeCr#X9jW(N_ zsE!MqybE+c8v(1;XxKR2gqdsX12dbPu5WP@SD)6z2Ps^o!AB%yI2u8zOn-v{N=Ha3 z{oM|H1#6x}U3BFKU*w|;FG6PFOUNKmY^U;d^8QEvJ6=45Txsyx4DWfGP=>4x-EX5r z1>GzuQLcZC4(R3T796CJ#y>N=j2k6nb|7w|0m)fS8h7f=d)2m|HY>qAlS1Y_(qfFp zgl;~o!N(=wfzdAtzNw3GGUqTx$a Date: Tue, 13 May 2025 15:27:36 -0400 Subject: [PATCH 19/39] data health function --- DESCRIPTION | 1 + NAMESPACE | 1 + R/MSstatsConvert_core_functions.R | 42 +++++++++++- R/utils_data_health.R | 104 ++++++++++++++++++++++++++++++ man/CheckDataHealth.Rd | 20 ++++++ 5 files changed, 167 insertions(+), 1 deletion(-) create mode 100644 R/utils_data_health.R create mode 100644 man/CheckDataHealth.Rd diff --git a/DESCRIPTION b/DESCRIPTION index 9b6423aa0..40b8b5415 100644 --- a/DESCRIPTION +++ b/DESCRIPTION @@ -68,6 +68,7 @@ Collate: 'utils_checks.R' 'utils_classes.R' 'utils_clean_features.R' + 'utils_data_health.R' 'utils_documentation.R' 'utils_dt_operations.R' 'utils_filtering.R' diff --git a/NAMESPACE b/NAMESPACE index 72b499d67..810defbf1 100644 --- a/NAMESPACE +++ b/NAMESPACE @@ -3,6 +3,7 @@ S3method(as.data.frame,MSstatsValidated) S3method(as.data.table,MSstatsValidated) export(.runAnomalyModel) +export(CheckDataHealth) export(DIANNtoMSstatsFormat) export(DIAUmpiretoMSstatsFormat) export(FragPipetoMSstatsFormat) diff --git a/R/MSstatsConvert_core_functions.R b/R/MSstatsConvert_core_functions.R index c380a6b17..ccf5913f0 100644 --- a/R/MSstatsConvert_core_functions.R +++ b/R/MSstatsConvert_core_functions.R @@ -546,8 +546,48 @@ MSstatsAnomalyScores = function(input, quality_metrics, run_order, "PrecursorCharge", "FragmentIon", "ProductCharge", "IsotopeLabelType", "Condition", "BioReplicate", - "Fraction", "Intensity", "AnomalyScores")] + "Fraction", "Intensity", "AnomalyScores", + "EGApexRT", + "EGApexRT.mean_increase", + "FGShapeQualityScore(MS1)", + "FGShapeQualityScore(MS1).mean_decrease", + "FGShapeQualityScore(MS2)", + "FGShapeQualityScore(MS2).mean_decrease")] return(input) +} + +#' Takes as input +#' +#' @param input MSstats input which is the output of a converter +#' @return data.table +#' @export +CheckDataHealth = function(input, + quality_metrics = c( + "EGApexRT", + "FGShapeQualityScore(MS1)", + "FGShapeQualityScore(MS2)" + )){ + + input = as.data.table(input) + + # All intensity characteristics + missing_percent = .checkMissing(input) + zero_truncated = .checkIntensityDistribution(input) + + # Feature specific characteristics + input$Feature = paste(input$PeptideSequence, + input$PrecursorCharge, + input$FragmentIon, + input$ProductCharge, sep="_") + feature_data = .checkFeatureSD(input) + outlier_info = .checkFeatureOutliers(input, feature_data) + feature_data = outlier_info[[1]] + outlier_summary = outlier_info[[2]] + feature_data = .checkFeatureCoverage(input, feature_data) + + skew_results = .checkAnomalySkew(input) + + return(list(feature_data, skew_results)) } \ No newline at end of file diff --git a/R/utils_data_health.R b/R/utils_data_health.R new file mode 100644 index 000000000..95f878a4d --- /dev/null +++ b/R/utils_data_health.R @@ -0,0 +1,104 @@ +.checkMissing = function(input){ + + missing_percent = sum(is.na(input$Intensity)) / nrow(input) + msg = paste0(as.character(round(missing_percent,4)*100), + "% of the values are missing across all intensities") + getOption("MSstatsMsg")("INFO", msg) + + return(missing_percent) +} + +.checkIntensityDistribution = function(input){ + log_intensities = log2(input$Intensity) + log_intensities = log_intensities[!is.na(log_intensities)] + mean_int = mean(log_intensities, na.rm=TRUE) #quantile + sd_int = sd(log_intensities, na.rm=TRUE) + + if (mean_int - (2*sd_int) < 0){ + below_zero_warning = TRUE + + msg = paste0("Intensity distribution indicates zero truncated data.", + " More missing values than normal should be expected.") + getOption("MSstatsMsg")("INFO", msg) + } else { + below_zero_warning = FALSE + + msg = paste0("Intensity distribution standard truncated data.") + getOption("MSstatsMsg")("INFO", msg) + } + + return(below_zero_warning) + +} + +.checkFeatureSD = function(input){ + sd_data = input[, .(sd_Intensity = sd(log2(Intensity), na.rm = TRUE), + mean_Intensity = mean(log2(Intensity), na.rm = TRUE), + ratio = sd(Intensity, na.rm = TRUE) / mean( + Intensity, na.rm = TRUE)), + by = Feature] + + high_ratio = nrow(sd_data[sd_data$ratio > .5]) / nrow(sd_data) # by condition + msg = paste0(as.character(round(high_ratio,4)*100), + "% of features have a ratio of standard deviation to mean > 0.5.", + " A high value here could indicate problematic measurements.") + getOption("MSstatsMsg")("INFO", msg) + + return(sd_data) +} + +.checkFeatureOutliers = function(input, feature_data){ + + full_dt = merge(input, feature_data, by = "Feature", all.x = TRUE) + full_dt[, is_outlier := abs( + log2(Intensity) - mean_Intensity) > 2 * sd_Intensity] # switch to quantile + percent_outlier = sum(full_dt$is_outlier == TRUE, na.rm=TRUE + ) / nrow(full_dt[!is.na(full_dt$Intensity)]) + + outlier_info = full_dt[, .(outliers = sum(is_outlier, na.rm=TRUE)), + by = Feature] + feature_data = merge(feature_data, outlier_info, + by = "Feature", all.x = TRUE) + + msg = paste0(as.character(round(percent_outlier,4)*100), + "% of all measured intensities fall within the outlier range") + getOption("MSstatsMsg")("INFO", msg) + + return(list(feature_data, percent_outlier)) +} + +.checkFeatureCoverage = function(input, feature_data){ + n_run = length(unique(input$Run)) + missing_check = input[, .(percent_missing = sum(is.na(Intensity)) / n_run), + by=Feature] + feature_data = merge(feature_data, missing_check, + by = "Feature", all.x = TRUE) + + high_missing = nrow(feature_data[feature_data$percent_missing > .5] + ) / nrow(feature_data) + msg = paste0(as.character(round(high_missing, 4)*100), + "% of features are missing in more than half the runs.", + " These features may need to be removed.") + getOption("MSstatsMsg")("INFO", msg) + + return(feature_data) +} + +pearson_skewness = function(x) { + n = length(x) + mean_x = mean(x) + sd_x = sd(x) # sample standard deviation + skewness = sum((x - mean_x)^3) / n / (sd_x^3) + return(skewness) +} + +.checkAnomalySkew = function(input){ + + input$PSM = paste(input$PeptideSequence, + input$PrecursorCharge, sep="_") + + skew_results = input[, .(skew = pearson_skewness(AnomalyScores)), by = PSM] + + return(skew_results) + +} \ No newline at end of file diff --git a/man/CheckDataHealth.Rd b/man/CheckDataHealth.Rd new file mode 100644 index 000000000..67ac83499 --- /dev/null +++ b/man/CheckDataHealth.Rd @@ -0,0 +1,20 @@ +% Generated by roxygen2: do not edit by hand +% Please edit documentation in R/MSstatsConvert_core_functions.R +\name{CheckDataHealth} +\alias{CheckDataHealth} +\title{Takes as input} +\usage{ +CheckDataHealth( + input, + quality_metrics = c("EGApexRT", "FGShapeQualityScore(MS1)", "FGShapeQualityScore(MS2)") +) +} +\arguments{ +\item{input}{MSstats input which is the output of a converter} +} +\value{ +data.table +} +\description{ +Takes as input +} From e82625a576225344c5398fd50c169522b04ff2b0 Mon Sep 17 00:00:00 2001 From: devonjkohler Date: Tue, 13 May 2025 16:13:59 -0400 Subject: [PATCH 20/39] exposed iso forest hyperparams to user --- R/MSstatsConvert_core_functions.R | 42 +++++++++++------------ R/converters_SpectronauttoMSstatsFormat.R | 6 ++-- 2 files changed, 24 insertions(+), 24 deletions(-) diff --git a/R/MSstatsConvert_core_functions.R b/R/MSstatsConvert_core_functions.R index ccf5913f0..5369c4e17 100644 --- a/R/MSstatsConvert_core_functions.R +++ b/R/MSstatsConvert_core_functions.R @@ -523,36 +523,34 @@ MSstatsMakeAnnotation = function(input, annotation, ...) { #' #' @return data.table #' @export -MSstatsAnomalyScores = function(input, quality_metrics, run_order, - cores){ +MSstatsAnomalyScores = function(input, quality_metrics, temporal_direction, + run_order, n_trees, max_depth, cores){ input = .prepareSpectronautAnomalyInput(input, quality_metrics, run_order) input$PSM = paste0(input$PeptideSequence, input$PrecursorCharge) + for (i in seq_along(quality_metrics)){ + if (temporal_direction[i] != FALSE){ + quality_metrics = c(quality_metrics, + paste0(quality_metrics[i], ".mean_", + temporal_direction[i])) + } + } + input = .runAnomalyModel(input, - n_trees=100, - max_depth=12, + n_trees=n_trees, + max_depth=max_depth, cores=cores, split_column="PSM", - quality_metrics=c( - "EGApexRT", - "EGApexRT.mean_increase", - "FGShapeQualityScore(MS1)", - "FGShapeQualityScore(MS1).mean_decrease", - "FGShapeQualityScore(MS2)", - "FGShapeQualityScore(MS2).mean_decrease")) + quality_metrics=quality_metrics) - input = input[, c("Run", "ProteinName", "PeptideSequence", - "PrecursorCharge", "FragmentIon", - "ProductCharge", "IsotopeLabelType", - "Condition", "BioReplicate", - "Fraction", "Intensity", "AnomalyScores", - "EGApexRT", - "EGApexRT.mean_increase", - "FGShapeQualityScore(MS1)", - "FGShapeQualityScore(MS1).mean_decrease", - "FGShapeQualityScore(MS2)", - "FGShapeQualityScore(MS2).mean_decrease")] + subset = c("Run", "ProteinName", "PeptideSequence", + "PrecursorCharge", "FragmentIon", + "ProductCharge", "IsotopeLabelType", + "Condition", "BioReplicate", + "Fraction", "Intensity", "AnomalyScores", + quality_metrics) + input = input[, ..subset] return(input) diff --git a/R/converters_SpectronauttoMSstatsFormat.R b/R/converters_SpectronauttoMSstatsFormat.R index b510f6508..2f5aba023 100644 --- a/R/converters_SpectronauttoMSstatsFormat.R +++ b/R/converters_SpectronauttoMSstatsFormat.R @@ -31,7 +31,8 @@ SpectronauttoMSstatsFormat = function( useUniquePeptide = TRUE, removeFewMeasurements=TRUE, removeProtein_with1Feature = FALSE, summaryforMultipleRows = max, calculateAnomalyScores=FALSE, anomalyModelFeatures=c(), - runOrder=NULL, numberOfCores=1, + anomalyModelFeatureTemporal=c(), + runOrder=NULL, n_trees=100, max_depth=12, numberOfCores=1, use_log_file = TRUE, append = FALSE, verbose = TRUE, log_file_path = NULL, ... ) { @@ -102,7 +103,8 @@ SpectronauttoMSstatsFormat = function( if (calculateAnomalyScores){ input = MSstatsConvert::MSstatsAnomalyScores( - input, anomalyModelFeatures, runOrder, numberOfCores) + input, anomalyModelFeatures, anomalyModelFeatureTemporal, + runOrder, n_trees, max_depth, numberOfCores) } msg_final = paste("** Finished preprocessing. The dataset is ready", From 4803d4e36f9584b8eaf597f308d77982e767bab2 Mon Sep 17 00:00:00 2001 From: devonjkohler Date: Tue, 13 May 2025 16:28:55 -0400 Subject: [PATCH 21/39] added auto option for max_depth --- R/converters_SpectronauttoMSstatsFormat.R | 2 +- R/utils_anomly_score.R | 8 +++++++- 2 files changed, 8 insertions(+), 2 deletions(-) diff --git a/R/converters_SpectronauttoMSstatsFormat.R b/R/converters_SpectronauttoMSstatsFormat.R index 2f5aba023..5a0e3b1c0 100644 --- a/R/converters_SpectronauttoMSstatsFormat.R +++ b/R/converters_SpectronauttoMSstatsFormat.R @@ -32,7 +32,7 @@ SpectronauttoMSstatsFormat = function( removeProtein_with1Feature = FALSE, summaryforMultipleRows = max, calculateAnomalyScores=FALSE, anomalyModelFeatures=c(), anomalyModelFeatureTemporal=c(), - runOrder=NULL, n_trees=100, max_depth=12, numberOfCores=1, + runOrder=NULL, n_trees=100, max_depth="auto", numberOfCores=1, use_log_file = TRUE, append = FALSE, verbose = TRUE, log_file_path = NULL, ... ) { diff --git a/R/utils_anomly_score.R b/R/utils_anomly_score.R index 78b6363e4..90c620294 100644 --- a/R/utils_anomly_score.R +++ b/R/utils_anomly_score.R @@ -183,7 +183,8 @@ parallel::clusterExport(cl, c( "calculate_anomaly_score", - "as.data.table"), + "as.data.table", + "max_depth"), envir = function_environment) model_results = parallel::parLapply( @@ -191,6 +192,11 @@ function(i){ single_psm = input_data[get(split_column) == i, ..quality_metrics] + + if (max_depth == "auto"){ + max_depth = round(log2(nrow(single_psm))) + } + forest = calculate_anomaly_score( single_psm, n_trees, max_depth) forest$anomaly_score From fdb863dc252d4ad1519ce2331c8715d86d6630be Mon Sep 17 00:00:00 2001 From: devonjkohler Date: Tue, 27 May 2025 11:49:37 -0400 Subject: [PATCH 22/39] bug in column selection --- R/MSstatsConvert_core_functions.R | 16 +++++++++------- 1 file changed, 9 insertions(+), 7 deletions(-) diff --git a/R/MSstatsConvert_core_functions.R b/R/MSstatsConvert_core_functions.R index 5369c4e17..d415a1ced 100644 --- a/R/MSstatsConvert_core_functions.R +++ b/R/MSstatsConvert_core_functions.R @@ -544,13 +544,15 @@ MSstatsAnomalyScores = function(input, quality_metrics, temporal_direction, split_column="PSM", quality_metrics=quality_metrics) - subset = c("Run", "ProteinName", "PeptideSequence", - "PrecursorCharge", "FragmentIon", - "ProductCharge", "IsotopeLabelType", - "Condition", "BioReplicate", - "Fraction", "Intensity", "AnomalyScores", - quality_metrics) - input = input[, ..subset] + subset_cols = c("Run", "ProteinName", "PeptideSequence", + "PrecursorCharge", "FragmentIon", + "ProductCharge", "IsotopeLabelType", + "Condition", "BioReplicate", + "Fraction", "Intensity", "AnomalyScores", + quality_metrics) + + subset_cols = subset_cols[subset_cols %in% names(input)] + input = input[, ..subset_cols] return(input) From 71bad8db9136e527a3f2591655edbc28cef4e6b2 Mon Sep 17 00:00:00 2001 From: devonjkohler Date: Fri, 23 May 2025 16:57:06 -0400 Subject: [PATCH 23/39] flexible temporal params --- R/MSstatsConvert_core_functions.R | 4 ++-- 1 file changed, 2 insertions(+), 2 deletions(-) diff --git a/R/MSstatsConvert_core_functions.R b/R/MSstatsConvert_core_functions.R index d415a1ced..f0673e051 100644 --- a/R/MSstatsConvert_core_functions.R +++ b/R/MSstatsConvert_core_functions.R @@ -531,8 +531,8 @@ MSstatsAnomalyScores = function(input, quality_metrics, temporal_direction, for (i in seq_along(quality_metrics)){ if (temporal_direction[i] != FALSE){ - quality_metrics = c(quality_metrics, - paste0(quality_metrics[i], ".mean_", + quality_metrics = c(quality_metrics, + paste0(quality_metrics[i], ".", temporal_direction[i])) } } From e6bcd1b8796bd87d2a2a22e5dc0cbb9e8aa8d1e7 Mon Sep 17 00:00:00 2001 From: devonjkohler Date: Mon, 26 May 2025 08:10:22 -0400 Subject: [PATCH 24/39] handle missing temporal values --- R/utils_anomly_score.R | 19 +++++++++++++------ 1 file changed, 13 insertions(+), 6 deletions(-) diff --git a/R/utils_anomly_score.R b/R/utils_anomly_score.R index 90c620294..40eff180b 100644 --- a/R/utils_anomly_score.R +++ b/R/utils_anomly_score.R @@ -117,9 +117,11 @@ for(k in 2:length(quality_vector)) { # 5 is reference (3 sigma) if (mean_increase[k] > 5){ - mean_increase[k] = max(0,(quality_vector[k] - d)) + mean_increase[k] = max(0,(quality_vector[k] - d), na.rm = TRUE) } else { - mean_increase[k] = max(0,(quality_vector[k] - d + mean_increase[k-1])) # positive CuSum + mean_increase[k] = max(0, + (quality_vector[k] - d + mean_increase[k-1]), + na.rm = TRUE) # positive CuSum } } return(mean_increase) @@ -136,9 +138,11 @@ for(k in 2:length(quality_vector)) { # 5 is reference (3 sigma) if (mean_decrease[k]>5){ - mean_decrease[k] <- max(0,(d - quality_vector[k] + 0)) + mean_decrease[k] <- max(0,(d - quality_vector[k] + 0), na.rm = TRUE) } else { - mean_decrease[k] <- max(0,(d - quality_vector[k] + mean_decrease[k-1])) # negative CuSum + mean_decrease[k] <- max(0, + (d - quality_vector[k] + mean_decrease[k-1]), + na.rm = TRUE) # negative CuSum } } return(mean_decrease) @@ -158,9 +162,12 @@ v[k] = (sqrt(abs(quality_vector[k]))-0.822)/0.349 if (dispersion_increase[k] > 5){ - dispersion_increase[k] = max(0,(v[k] - d)) + dispersion_increase[k] = max(0,(v[k] - d), + na.rm = TRUE) } else { - dispersion_increase[k] = max(0,(v[k] - d + dispersion_increase[k-1])) # CuSum variance + dispersion_increase[k] = max(0, + (v[k] - d + dispersion_increase[k-1]), + na.rm = TRUE) # CuSum variance } } return(dispersion_increase) From 8ca9b3627e333b16f4cc2c0cc9aa72ad04930e02 Mon Sep 17 00:00:00 2001 From: tonywu1999 Date: Wed, 18 Jun 2025 16:16:00 -0400 Subject: [PATCH 25/39] fix(anomaly-model): Add n_trees and other variables for parallelization --- R/{utils_anomly_score.R => utils_anomaly_score.R} | 5 ++++- 1 file changed, 4 insertions(+), 1 deletion(-) rename R/{utils_anomly_score.R => utils_anomaly_score.R} (98%) diff --git a/R/utils_anomly_score.R b/R/utils_anomaly_score.R similarity index 98% rename from R/utils_anomly_score.R rename to R/utils_anomaly_score.R index 40eff180b..1440700b3 100644 --- a/R/utils_anomly_score.R +++ b/R/utils_anomaly_score.R @@ -191,7 +191,10 @@ parallel::clusterExport(cl, c( "calculate_anomaly_score", "as.data.table", - "max_depth"), + "max_depth", + "n_trees", + "split_column", + "quality_metrics"), envir = function_environment) model_results = parallel::parLapply( From fc641fcce95e07e11f3aa84259862ef3c2663a55 Mon Sep 17 00:00:00 2001 From: Tony Wu Date: Thu, 19 Jun 2025 09:56:18 -0400 Subject: [PATCH 26/39] run devtools::document after renaming runAnomalyModel file name --- DESCRIPTION | 2 +- NAMESPACE | 1 - R/RcppExports.R | 2 +- man/MSstatsAnomalyScores.Rd | 10 +++++++++- man/SpectronauttoMSstatsFormat.Rd | 3 +++ man/dot-runAnomalyModel.Rd | 2 +- src/MSstatsConvert.so | Bin 197006 -> 181950 bytes src/RcppExports.o | Bin 907296 -> 601024 bytes src/isolation_forest.o | Bin 1813184 -> 1103312 bytes 9 files changed, 15 insertions(+), 5 deletions(-) diff --git a/DESCRIPTION b/DESCRIPTION index 40b8b5415..9eb92fdb4 100644 --- a/DESCRIPTION +++ b/DESCRIPTION @@ -63,7 +63,7 @@ Collate: 'converters_SpectronauttoMSstatsFormat.R' 'utils_MSstatsConvert.R' 'utils_annotation.R' - 'utils_anomly_score.R' + 'utils_anomaly_score.R' 'utils_balanced_design.R' 'utils_checks.R' 'utils_classes.R' diff --git a/NAMESPACE b/NAMESPACE index 810defbf1..ef2a31c7e 100644 --- a/NAMESPACE +++ b/NAMESPACE @@ -42,4 +42,3 @@ importFrom(log4r,file_appender) importFrom(methods,new) importFrom(stats,na.omit) importFrom(utils,sessionInfo) -useDynLib(MSstatsConvert, .registration=TRUE) diff --git a/R/RcppExports.R b/R/RcppExports.R index 93ddc27b2..53249132e 100644 --- a/R/RcppExports.R +++ b/R/RcppExports.R @@ -2,6 +2,6 @@ # Generator token: 10BE3573-1514-4C36-9D1C-5A225CD40393 calculate_anomaly_score <- function(df, n_trees, max_depth) { - .Call(`_MSstatsConvert_calculate_anomaly_score`, df, n_trees, max_depth) + .Call('_MSstatsConvert_calculate_anomaly_score', PACKAGE = 'MSstatsConvert', df, n_trees, max_depth) } diff --git a/man/MSstatsAnomalyScores.Rd b/man/MSstatsAnomalyScores.Rd index a47a2f284..8046ef404 100644 --- a/man/MSstatsAnomalyScores.Rd +++ b/man/MSstatsAnomalyScores.Rd @@ -4,7 +4,15 @@ \alias{MSstatsAnomalyScores} \title{Run Anomaly Model} \usage{ -MSstatsAnomalyScores(input, quality_metrics, run_order, cores) +MSstatsAnomalyScores( + input, + quality_metrics, + temporal_direction, + run_order, + n_trees, + max_depth, + cores +) } \arguments{ \item{input}{data.table preprocessed by the MSstatsBalancedDesign function} diff --git a/man/SpectronauttoMSstatsFormat.Rd b/man/SpectronauttoMSstatsFormat.Rd index 5eaf58a6f..0af33aa56 100644 --- a/man/SpectronauttoMSstatsFormat.Rd +++ b/man/SpectronauttoMSstatsFormat.Rd @@ -18,7 +18,10 @@ SpectronauttoMSstatsFormat( summaryforMultipleRows = max, calculateAnomalyScores = FALSE, anomalyModelFeatures = c(), + anomalyModelFeatureTemporal = c(), runOrder = NULL, + n_trees = 100, + max_depth = "auto", numberOfCores = 1, use_log_file = TRUE, append = FALSE, diff --git a/man/dot-runAnomalyModel.Rd b/man/dot-runAnomalyModel.Rd index 58425c7ad..590dd5e11 100644 --- a/man/dot-runAnomalyModel.Rd +++ b/man/dot-runAnomalyModel.Rd @@ -1,5 +1,5 @@ % Generated by roxygen2: do not edit by hand -% Please edit documentation in R/utils_anomly_score.R +% Please edit documentation in R/utils_anomaly_score.R \name{.runAnomalyModel} \alias{.runAnomalyModel} \title{Train isolation forest model in parallel} diff --git a/src/MSstatsConvert.so b/src/MSstatsConvert.so index 3f622b675b7ee593e3cb815577b9c7aece4d748d..24f9ef0014cd3e73f898ec8d8693ca99842f7b05 100755 GIT binary patch literal 181950 zcmeFad3aPs_BUR)J4<&GAdpT%0J9L(1Z0y%GUCu7E+M!=km!si0hd77!39~8h&qv= zUn3|=90};mq+6K*0R_L~5X6~@;07peGeZZQu^})**t!{Fzn@Rly-BC(1aRKx_j~_H zo~LtfRh_Cjb?VfqQ>RYV{q*e7AESiO1pdPCi^Z?pD#VkeT^S`3@T)Tkk)NM?Ltd_o zYW>eHv$n+P;ZVfzXVFvg^XJ|F=)4xN!1C;R*@OP9U>GJo&3_@HwD}z``T29_Jv3=< 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zujY3zD@&`zT83jEJDJKG9`qE)sfo}?R(e?<0%wJZNUOol8vUD24^r?fkvT%$&ziwC zw;AETtQoPma@)i&HRG;QypQHR9Cuho47^5i+fLF=8^C^<7AL!AQ;E@1k;ZFZMHRYr9ut;O?Vp|j!`_W=w49N>e+*xHOShNrpQ!Mk6Ocl<=biHB*&f8873&Q+Z zX!SXm9}cZP2lFGMrE^%u0HmWn)52P;KU>13ESSm(HMdy^&xlRJx@PPZ)_YQgbbH9N zsjiN%(86}Z33SLERpXATc1KmYqx|kD%@^VuO z-BJFasTST`f_)YhZ!W54QSs)YdMzqmpmddsCFG8(aYy;9EDha6&1X^Z=F&m4sCaWx zy%rTO&@kX)amR$*Q8n(UYIju79aZIy3Iwdex`{q_6pVi}K_#kYQ5WA3g|hm^jRd;+ z;&+w0#vK)OM+N+*WWV+1bF*ohMa3JYo_3#5z(=27wBauxrq-} zZuYy0K8uJqSMzHYmEKS%nkTinIpPoLnv1!{9Tjv(Rk@=A$dvVS6E&Yjr8iQc0#l_Z zD_x}oUJa{?-nMI(-i}>q7C)+k4;b`LuaJPhvXEYPA>C2c?x>(Us>&S|a7Sr=$mY6m TQ+*bZ-l!_vJR0IS2fY1Xi|^*} From f1e2e4a703e319fa24868f61f5e239531662a3a8 Mon Sep 17 00:00:00 2001 From: Tony Wu Date: Fri, 22 Aug 2025 17:18:07 -0400 Subject: [PATCH 34/39] test(anomaly_model): finalized unit tests for anomaly subfunctions --- .gitignore | 2 - R/utils_checks.R | 18 +- inst/tinytest/test_cleanRaw.R | 7 +- ...st_converters_SpectronauttoMSstatsFormat.R | 32 +- inst/tinytest/test_utils_anomaly_score.R | 369 ++++++++++++++++++ inst/tinytest/test_utils_data_health.R | 235 +++++++++++ src/MSstatsConvert.so | Bin 164576 -> 164576 bytes 7 files changed, 624 insertions(+), 39 deletions(-) create mode 100644 inst/tinytest/test_utils_anomaly_score.R create mode 100644 inst/tinytest/test_utils_data_health.R diff --git a/.gitignore b/.gitignore index 273a382e4..ee6edbaa1 100644 --- a/.gitignore +++ b/.gitignore @@ -6,5 +6,3 @@ inst/doc *.Rproj *.DS_Store *.log -inst/tinytest/raw_data/Spectronaut/spectronaut_quality_input.csv -inst/tinytest/raw_data/Spectronaut/annotation.csv diff --git a/R/utils_checks.R b/R/utils_checks.R index a8f0dc9de..5dbfa59d2 100644 --- a/R/utils_checks.R +++ b/R/utils_checks.R @@ -197,20 +197,14 @@ } } - # Validate anomaly model parameters using existing function (if available) - if (exists(".validateParameters")) { - .validateParameters(n_trees, max_depth, anomalyModelFeatureCount, removeMissingFeatures) + checkmate::assertInt(n_trees, lower = 1) + if (is.character(max_depth)) { + checkmate::assertChoice(max_depth, choices = "auto") } else { - # Fallback validation if .validateParameters doesn't exist - checkmate::assertInt(n_trees, lower = 1) - if (is.character(max_depth)) { - checkmate::assertChoice(max_depth, choices = "auto") - } else { - checkmate::assertInt(max_depth, lower = 1) - } - checkmate::assertInt(anomalyModelFeatureCount, lower = 1) - checkmate::assertNumber(removeMissingFeatures, lower = 0, upper = 1) + checkmate::assertInt(max_depth, lower = 1) } + checkmate::assertInt(anomalyModelFeatureCount, lower = 1) + checkmate::assertNumber(removeMissingFeatures, lower = 0, upper = 1) if (!is.null(runOrder)) { if (!is.data.frame(runOrder) && !data.table::is.data.table(runOrder)) { diff --git a/inst/tinytest/test_cleanRaw.R b/inst/tinytest/test_cleanRaw.R index ba586e59e..a94889f8c 100644 --- a/inst/tinytest/test_cleanRaw.R +++ b/inst/tinytest/test_cleanRaw.R @@ -202,7 +202,12 @@ sn_cleaned = MSstatsConvert::MSstatsClean(spectronaut_import, expect_equal(ncol(sn_cleaned), 12) expect_true(nrow(sn_cleaned) > 0) -spectronaut_input_2 = data.table::fread("./raw_data/Spectronaut/spectronaut_quality_input.csv") +# Test new peak quality columns +spectronaut_input_2 = spectronaut_input +spectronaut_input_2$`FG.ShapeQualityScore (MS2)` = 1 +spectronaut_input_2$`FG.ShapeQualityScore (MS1)` = 1 +spectronaut_input_2$`EG.ApexRT` = 1 +spectronaut_input_2$`F.PossibleInterference` = TRUE spectronaut_import_2 = MSstatsConvert::MSstatsImport(list(input = spectronaut_input_2), "MSstats", "Spectronaut") sn_cleaned_2 = MSstatsConvert::MSstatsClean(spectronaut_import_2, diff --git a/inst/tinytest/test_converters_SpectronauttoMSstatsFormat.R b/inst/tinytest/test_converters_SpectronauttoMSstatsFormat.R index 93bae8c35..091075631 100644 --- a/inst/tinytest/test_converters_SpectronauttoMSstatsFormat.R +++ b/inst/tinytest/test_converters_SpectronauttoMSstatsFormat.R @@ -57,19 +57,21 @@ expect_error( # Test SpectronauttoMSstatsFormat Quality Metrics --------------------------- -spectronaut_raw = system.file("tinytest/raw_data/Spectronaut/spectronaut_quality_input.csv", +spectronaut_raw = system.file("tinytest/raw_data/Spectronaut/spectronaut_input.csv", package = "MSstatsConvert") spectronaut_raw = data.table::fread(spectronaut_raw) -annotation = system.file("tinytest/raw_data/Spectronaut/annotation.csv", - package = "MSstatsConvert") -annotation = data.table::fread(annotation) -temporal = annotation +spectronaut_raw$`FG.ShapeQualityScore (MS2)` = 1 +spectronaut_raw$`FG.ShapeQualityScore (MS1)` = 1 +spectronaut_raw$`EG.ApexRT` = 1 +spectronaut_raw$`F.PossibleInterference` = TRUE +temporal = spectronaut_raw[, .(R.Replicate, R.Condition), by = R.FileName] +temporal = unique(temporal) +data.table::setnames(temporal, "R.FileName", "Run") temporal$Order = seq(1:nrow(temporal)) temporal = temporal[, c("Run", "Order")] msstats_format = SpectronauttoMSstatsFormat( spectronaut_raw, - annotation = annotation, calculateAnomalyScores = TRUE, anomalyModelFeatures = c("FG.ShapeQualityScore (MS2)", "FG.ShapeQualityScore (MS1)", @@ -284,24 +286,6 @@ expect_error(SpectronauttoMSstatsFormat( max_depth = "auto" )) -# anomalyModelFeatureTemporal contains duplicate feature temporal -# expect_error(SpectronauttoMSstatsFormat( -# spectronaut_raw, -# annotation = annotation, -# calculateAnomalyScores = TRUE, -# anomalyModelFeatures =c("FG.ShapeQualityScore (MS2)", -# "FG.ShapeQualityScore (MS1)", -# "EG.ApexRT"), -# anomalyModelFeatureTemporal = c("mean_increase", -# "mean_increase", -# "dispersion_increase"), -# removeMissingFeatures = 0.5, -# anomalyModelFeatureCount = 100, -# runOrder = temporal, -# n_trees = 100, -# max_depth = "auto" -# )) - # anomalyModelFeatureTemporal is empty expect_error(SpectronauttoMSstatsFormat( spectronaut_raw, diff --git a/inst/tinytest/test_utils_anomaly_score.R b/inst/tinytest/test_utils_anomaly_score.R new file mode 100644 index 000000000..80dd0a91b --- /dev/null +++ b/inst/tinytest/test_utils_anomaly_score.R @@ -0,0 +1,369 @@ +# Comprehensive Unit Tests for Anomaly Detection Function using tinytest + +# Helper function to create test data with quality metrics +run_quality_metrics = function(df, mean_increase, mean_decrease, dispersion_increase) { + df$QualityMetric.mean_increase = mean_increase + df$QualityMetric.mean_decrease = mean_decrease + df$QualityMetric.dispersion_increase = dispersion_increase + anomaly_output = MSstatsConvert:::.runAnomalyModel(df, + n_trees=100, + max_depth="auto", + cores=1, + split_column="PSM", + quality_metrics=c("QualityMetric.mean_increase", + "QualityMetric.mean_decrease", + "QualityMetric.dispersion_increase")) + return(anomaly_output) +} + +# Create base dataframe for testing +create_base_df = function(n_rows) { + data.table::data.table( + PSM = rep("PSM1", n_rows) + ) +} + +# Test 1: Property-Based Testing - Monotonicity with Cumulative Sums +base_df_10 = create_base_df(10) + +# Baseline data with low values +baseline_scores = run_quality_metrics( + base_df_10, + rep(0.1, 10), # mean_increase + rep(0.1, 10), # mean_decrease + rep(0.1, 10) # dispersion_increase +) + +# Data with progressively higher cumulative sums +high_scores = run_quality_metrics( + base_df_10, + c(rep(0.1, 5), seq(2.0, 5.0, length.out = 5)), # mean_increase + c(rep(0.1, 5), seq(2.0, 5.0, length.out = 5)), # mean_decrease + c(rep(0.1, 5), seq(2.0, 5.0, length.out = 5)) # dispersion_increase +) + +# The last 5 rows (with high values) should have higher mean anomaly scores +expect_true(mean(high_scores$AnomalyScores[6:10]) > mean(high_scores$AnomalyScores[1:5]), + info = "Higher cumulative sum values should produce higher anomaly scores") + +# Test 2: Extreme Value Testing - Obvious Outliers +base_df_20 = create_base_df(20) + +extreme_scores = run_quality_metrics( + base_df_20, + c(rep(0.1, 19), 10.0), # Last value is extreme + c(rep(0.1, 19), 8.0), # Last value is extreme + c(rep(0.1, 19), 12.0) # Last value is extreme +) + +# The extreme outlier (last row) should have the highest anomaly score +expect_true(extreme_scores$AnomalyScores[20] == max(extreme_scores$AnomalyScores), + info = "Extreme outlier should have highest anomaly score") + +# The outlier should score significantly higher than the median +expect_true(extreme_scores$AnomalyScores[20] > median(extreme_scores$AnomalyScores[1:19]) * 2, + info = "Outlier should score significantly higher than median") + +# Test 3: Consistency/Reproducibility Testing +base_df_20_orig = create_base_df(20) + +# Run multiple times with original test data +scores1 = run_quality_metrics( + base_df_20_orig, + c(0.00, 0.00, 0.26, 0.00, 0.00, + 0.00, 0.50, 0.00, 0.00, 0.00, + 0.00, 0.00, 0.00, 0.00, 0.55, + 0.87, 1.11, 1.42, 1.71, 2.94), + c(0.00, 0.00, 0.00, 0.29, 0.50, + 0.56, 0.00, 1.16, 0.99, 0.15, + 0.00, 0.00, 1.27, 1.84, 0.29, + 0.00, 0.00, 0.00, 0.00, 0.00), + c(0.00, 0.00, 0.00, 0.00, 0.00, + 0.00, 0.01, 0.85, 0.00, 0.00, + 0.00, 0.00, 0.96, 1.07, 1.15, + 0.89, 0.50, 0.22, 0.00, 0.91) +) + +scores2 = run_quality_metrics( + base_df_20_orig, + c(0.00, 0.00, 0.26, 0.00, 0.00, + 0.00, 0.50, 0.00, 0.00, 0.00, + 0.00, 0.00, 0.00, 0.00, 0.55, + 0.87, 1.11, 1.42, 1.71, 2.94), + c(0.00, 0.00, 0.00, 0.29, 0.50, + 0.56, 0.00, 1.16, 0.99, 0.15, + 0.00, 0.00, 1.27, 1.84, 0.29, + 0.00, 0.00, 0.00, 0.00, 0.00), + c(0.00, 0.00, 0.00, 0.00, 0.00, + 0.00, 0.01, 0.85, 0.00, 0.00, + 0.00, 0.00, 0.96, 1.07, 1.15, + 0.89, 0.50, 0.22, 0.00, 0.91) +) + +# Correlation between runs should be high (>0.7) even if not identical +correlation = cor(scores1$AnomalyScores, scores2$AnomalyScores) +expect_true(correlation > 0.95, + info = "Multiple runs should produce correlated results") + +# Top anomalies should be largely consistent +top5_run1 = order(scores1$AnomalyScores, decreasing = TRUE)[1:5] +top5_run2 = order(scores2$AnomalyScores, decreasing = TRUE)[1:5] +overlap = length(intersect(top5_run1, top5_run2)) +expect_true(overlap >= 3, + info = "At least 3 of top 5 anomalies should overlap between runs") + +# Test 4: Expected Anomaly Identification from Original Data +original_anomaly_scores = run_quality_metrics( + base_df_20_orig, + c(0.00, 0.00, 0.26, 0.00, 0.00, + 0.00, 0.50, 0.00, 0.00, 0.00, + 0.00, 0.00, 0.00, 0.00, 0.55, + 0.87, 1.11, 1.42, 1.71, 2.94), + c(0.00, 0.00, 0.00, 0.29, 0.50, + 0.56, 0.00, 1.16, 0.99, 0.15, + 0.00, 0.00, 1.27, 1.84, 0.29, + 0.00, 0.00, 0.00, 0.00, 0.00), + c(0.00, 0.00, 0.00, 0.00, 0.00, + 0.00, 0.01, 0.85, 0.00, 0.00, + 0.00, 0.00, 0.96, 1.07, 1.15, + 0.89, 0.50, 0.22, 0.00, 0.91) +) + +# Row 20 has highest mean_increase (2.94) - should be highly anomalous +top_anomalies = order(original_anomaly_scores$AnomalyScores, decreasing = TRUE)[1:5] +expect_true(20 %in% top_anomalies, + info = "Row 20 with highest mean_increase should be in top anomalies") + +# Create test data vectors for comparison +mean_increase_vals = c(0.00, 0.00, 0.26, 0.00, 0.00, + 0.00, 0.50, 0.00, 0.00, 0.00, + 0.00, 0.00, 0.00, 0.00, 0.55, + 0.87, 1.11, 1.42, 1.71, 2.94) +mean_decrease_vals = c(0.00, 0.00, 0.00, 0.29, 0.50, + 0.56, 0.00, 1.16, 0.99, 0.15, + 0.00, 0.00, 1.27, 1.84, 0.29, + 0.00, 0.00, 0.00, 0.00, 0.00) +dispersion_vals = c(0.00, 0.00, 0.00, 0.00, 0.00, + 0.00, 0.01, 0.85, 0.00, 0.00, + 0.00, 0.00, 0.96, 1.07, 1.15, + 0.89, 0.50, 0.22, 0.00, 0.91) + +# Rows with all zeros should score lower than rows with high values +zero_rows = which(mean_increase_vals == 0 & mean_decrease_vals == 0 & dispersion_vals == 0) +high_value_rows = c(14, 16, 17, 18, 19, 20) # Rows with notably high values + +expect_true(mean(original_anomaly_scores$AnomalyScores[high_value_rows]) > + mean(original_anomaly_scores$AnomalyScores[zero_rows]), + info = "High value rows should score higher than zero rows") + +# Test 5: Edge Cases and Boundary Conditions +base_df_10_edge = create_base_df(10) + +# Test with all identical values +identical_scores = run_quality_metrics( + base_df_10_edge, + rep(1.0, 10), # All identical + rep(1.0, 10), # All identical + rep(1.0, 10) # All identical +) + +expect_true(is.data.frame(identical_scores) && nrow(identical_scores) == 10, + info = "Function should handle identical values gracefully") + +# Test with minimum viable dataset +base_df_3 = create_base_df(3) +minimal_scores = run_quality_metrics( + base_df_3, + c(0.1, 0.2, 5.0), # Clear outlier + c(0.1, 0.2, 0.1), + c(0.1, 0.1, 0.1) +) + +# The outlier (row 3) should have highest score +expect_equal(which.max(minimal_scores$AnomalyScores), 3, + info = "Clear outlier should have highest score in minimal dataset") + +# Test 6: Scale Invariance Testing +base_df_5 = create_base_df(5) + +# Original data +original_scale_scores = run_quality_metrics( + base_df_5, + c(0.1, 0.2, 0.3, 1.0, 2.0), + c(0.1, 0.1, 0.5, 0.2, 0.1), + c(0.1, 0.3, 0.1, 0.8, 0.2) +) + +# Scaled data (multiply by 10) +scaled_scale_scores = run_quality_metrics( + base_df_5, + c(0.1, 0.2, 0.3, 1.0, 2.0) * 10, + c(0.1, 0.1, 0.5, 0.2, 0.1) * 10, + c(0.1, 0.3, 0.1, 0.8, 0.2) * 10 +) + +# Relative ranking should be preserved under scaling +original_ranking = order(original_scale_scores$AnomalyScores, decreasing = TRUE) +scaled_ranking = order(scaled_scale_scores$AnomalyScores, decreasing = TRUE) + +# Rankings should be identical or very similar +expect_true(cor(original_ranking, scaled_ranking, method = "spearman") > 0.95, + info = "Relative rankings should be preserved under scaling") + +# Test 7: Regression Testing with Original Data +regression_scores = run_quality_metrics( + base_df_20_orig, + c(0.00, 0.00, 0.26, 0.00, 0.00, + 0.00, 0.50, 0.00, 0.00, 0.00, + 0.00, 0.00, 0.00, 0.00, 0.55, + 0.87, 1.11, 1.42, 1.71, 2.94), + c(0.00, 0.00, 0.00, 0.29, 0.50, + 0.56, 0.00, 1.16, 0.99, 0.15, + 0.00, 0.00, 1.27, 1.84, 0.29, + 0.00, 0.00, 0.00, 0.00, 0.00), + c(0.00, 0.00, 0.00, 0.00, 0.00, + 0.00, 0.01, 0.85, 0.00, 0.00, + 0.00, 0.00, 0.96, 1.07, 1.15, + 0.89, 0.50, 0.22, 0.00, 0.91) +) + +# Basic sanity checks +expect_equal(nrow(regression_scores), 20, + info = "Output should have same number of rows as input") +expect_true(all(regression_scores$AnomalyScores >= 0), + info = "All anomaly scores should be non-negative") +expect_true(all(is.finite(regression_scores$AnomalyScores)), + info = "All anomaly scores should be finite") + +# Row 20 (highest mean_increase = 2.94) should be highly anomalous +expect_true(regression_scores$AnomalyScores[20] > quantile(regression_scores$AnomalyScores, 0.8), + info = "Row with highest mean_increase should be highly anomalous") + +# Store results for regression testing (compare against future runs) +cat("Top 5 anomalous rows:", order(regression_scores$AnomalyScores, decreasing = TRUE)[1:5], "\n") +cat("Score range:", range(regression_scores$AnomalyScores), "\n") + +# Test 8: Zero/Null Data Handling +base_df_10_zero = create_base_df(10) + +# All zeros data +zero_scores = run_quality_metrics( + base_df_10_zero, + rep(0, 10), # All zeros + rep(0, 10), # All zeros + rep(0, 10) # All zeros +) + +expect_true(is.data.frame(zero_scores) && nrow(zero_scores) == 10, + info = "Function should handle all-zero data gracefully") + +# All scores should be similar/low for identical data +expect_true(sd(zero_scores$AnomalyScores) < 0.1, + info = "All-zero data should have low variance in scores") + +# Test 9: Relative Ranking Preservation +base_df_6_rank = create_base_df(6) + +# Create data with obvious ranking: Row 6 > Row 5 > Row 4 > Rows 1,2,3 +ranking_scores = run_quality_metrics( + base_df_6_rank, + c(0.1, 0.1, 0.1, 1.0, 2.0, 5.0), + c(0.1, 0.1, 0.1, 1.0, 2.0, 5.0), + c(0.1, 0.1, 0.1, 1.0, 2.0, 5.0) +) + +# Row 5 should have highest score, Row 4 second highest, etc. +expect_true(ranking_scores$AnomalyScores[6] > ranking_scores$AnomalyScores[5], + info = "Row 6 should score higher than Row 5") +expect_true(ranking_scores$AnomalyScores[5] > ranking_scores$AnomalyScores[4], + info = "Row 5 should score higher than Row 4") +expect_true(ranking_scores$AnomalyScores[4] > max(ranking_scores$AnomalyScores[1:3]), + info = "Row 4 should score higher than Rows 1-3") + +# Test 10: Original Quality Metrics Calculation Test (from the beginning of the file) +# Test add_increase, add_decrease, add_dispersion +quality_vector = c( + 1.31, 0.05, 0.76, -0.79, -0.71, + -0.56, 1.00, -1.66, -0.33, 0.34, + 0.00, -0.40, -1.77, -1.07, 1.05, + 0.82, 0.74, 0.81, 0.79, 1.73 +) + +mean_increase = MSstatsConvert:::.add_mean_increase(quality_vector) +mean_decrease = MSstatsConvert:::.add_mean_decrease(quality_vector) +dispersion_increase = MSstatsConvert:::.add_dispersion_increase(quality_vector) + +expect_equal( + mean_increase, + c(0.00, 0.00, 0.26, 0.00, 0.00, + 0.00, 0.50, 0.00, 0.00, 0.00, + 0.00, 0.00, 0.00, 0.00, 0.55, + 0.87, 1.11, 1.42, 1.71, 2.94), + info = "Mean increase calculation should match expected values" +) + +expect_equal( + mean_decrease, + c(0.00, 0.00, 0.00, 0.29, 0.50, + 0.56, 0.00, 1.16, 0.99, 0.15, + 0.00, 0.00, 1.27, 1.84, 0.29, + 0.00, 0.00, 0.00, 0.00, 0.00), + info = "Mean decrease calculation should match expected values" +) + +expect_equal( + dispersion_increase, + c(0.00, 0.00, 0.00, 0.00, 0.00, + 0.00, 0.01, 0.85, 0.00, 0.00, + 0.00, 0.00, 0.96, 1.07, 1.15, + 0.89, 0.50, 0.22, 0.00, 0.91), + tolerance = 1e-2, + info = "Dispersion increase calculation should match expected values" +) + +cat("All anomaly detection tests completed successfully!\n") + +# Test n_feat and missing_run_count parameters in .prepareSpectronautAnomalyInput +spectronaut_raw = data.table::data.table( + ProteinName = c(rep("Q9UFW8", 10), rep("Q96S19", 15)), + PeptideSequence = c(rep("AEFEEQNVR", 5), rep("TALYVTPLDR", 5), + rep("AFPLAEWQPSDVDQR", 5), rep("ASGLLLER", 5), + rep("LowAbundancePeptide", 5)), + PrecursorCharge = rep(2, 25), + FragmentIon = rep("y3", 25), + ProductCharge = rep(1, 25), + IsotopeLabelType = rep("L", 25), + Condition = rep(c("A", "A", "A", "B", "B"), 5), + BioReplicate = rep(seq(1:5), 5), + Run = rep(paste0("Run", seq(1:5)), 5), + Intensity = c(1000, 1500, 2000, 2500, 3000, + 1100, 1600, 2100, 2600, 3100, + 1200, NA, 2200, NA, NA, + 1300, 1800, NA, 2800, NA, + 100, 200, 300, 400, 500), + QualityMetric1 = rep(0.5, 25) +) + +temporal = spectronaut_raw[, .(Condition = unique(Condition), + Run = unique(Run)), + by = BioReplicate] +temporal$Order = seq(1:nrow(temporal)) +temporal = temporal[, c("Run", "Order")] + +missing_run_excluded = MSstatsConvert:::.prepareSpectronautAnomalyInput( + spectronaut_raw, + quality_metrics = c("QualityMetric1"), + run_order = temporal, + n_feat = 2, + missing_run_count = 0.5) +expect_false("AFPLAEWQPSDVDQR" %in% missing_run_excluded$PeptideSequence) +expect_true("LowAbundancePeptide" %in% missing_run_excluded$PeptideSequence) + +low_abundance_excluded = MSstatsConvert:::.prepareSpectronautAnomalyInput( + spectronaut_raw, + quality_metrics = c("QualityMetric1"), + run_order = temporal, + n_feat = 2, + missing_run_count = 0.95) +expect_true("AFPLAEWQPSDVDQR" %in% low_abundance_excluded$PeptideSequence) +expect_false("LowAbundancePeptide" %in% low_abundance_excluded$PeptideSequence) diff --git a/inst/tinytest/test_utils_data_health.R b/inst/tinytest/test_utils_data_health.R new file mode 100644 index 000000000..4feb54f48 --- /dev/null +++ b/inst/tinytest/test_utils_data_health.R @@ -0,0 +1,235 @@ +# Test data setup +create_test_data = function() { + data.table::data.table( + ProteinName = c(rep("Q9UFW8", 10), rep("Q96S19", 15)), + PeptideSequence = c(rep("AEFEEQNVR", 5), rep("TALYVTPLDR", 5), + rep("AFPLAEWQPSDVDQR", 5), rep("ASGLLLER", 5), + rep("LowAbundancePeptide", 5)), + PrecursorCharge = rep(2, 25), + FragmentIon = rep("y3", 25), + ProductCharge = rep(1, 25), + IsotopeLabelType = rep("L", 25), + Condition = rep(c("A", "A", "A", "B", "B"), 5), + BioReplicate = rep(seq(1:5), 5), + Run = rep(paste0("Run", seq(1:5)), 5), + Intensity = c(1000, 1500, 2000, 2500, 3000, + 1100, 1600, 2100, 2600, 3100, + 1200, 1700, 2200, 2000, 1700, + 1300, 1800, 1200, 2800, 1800, + 100, 200, 300, 400, 500), + AnomalyScores = rep(c(0.01,0.01,0.01,0.7,0.5), 5) + ) +} + +# Test .checkMissing function +test_data = create_test_data() + +# Test with no missing values +result = MSstatsConvert:::.checkMissing(test_data) +expect_equal(result, 0, info = ".checkMissing returns 0 for no missing values") +expect_true(is.numeric(result), info = ".checkMissing returns numeric value") + +# Test with some missing values +test_data_missing = test_data +test_data_missing$Intensity[1:5] = NA +result_missing = MSstatsConvert:::.checkMissing(test_data_missing) +expect_equal(result_missing, 5/25, info = ".checkMissing correctly calculates missing percentage") + +# Test with all missing values +test_data_all_missing = test_data +test_data_all_missing$Intensity = NA +result_all_missing = MSstatsConvert:::.checkMissing(test_data_all_missing) +expect_equal(result_all_missing, 1, info = ".checkMissing returns 1 for all missing values") + +# Test .checkIntensityDistribution function +test_data = create_test_data() + +# Test normal distribution +result = MSstatsConvert:::.checkIntensityDistribution(test_data) +expect_true(is.logical(result), info = ".checkIntensityDistribution returns logical value") + +# Test with low intensities that would trigger zero truncation warning +test_data_low = test_data +test_data_low$Intensity = c(rep(1, 10), rep(2, 15)) +result_low = MSstatsConvert:::.checkIntensityDistribution(test_data_low) +expect_true(is.logical(result_low), info = ".checkIntensityDistribution handles low intensity data") + +# Test .checkFeatureSD function +test_data = create_test_data() +test_data$Feature = paste(test_data$PeptideSequence, + test_data$PrecursorCharge, + test_data$FragmentIon, + test_data$ProductCharge, sep="_") + +result = MSstatsConvert:::.checkFeatureSD(test_data) + +# Check structure +expect_true(inherits(result, "data.table"), info = ".checkFeatureSD returns data.table") +expect_true("Feature" %in% names(result), info = ".checkFeatureSD includes Feature column") +expect_true("sd_Intensity" %in% names(result), info = ".checkFeatureSD includes sd_Intensity column") +expect_true("mean_Intensity" %in% names(result), info = ".checkFeatureSD includes mean_Intensity column") +expect_true("ratio" %in% names(result), info = ".checkFeatureSD includes ratio column") + +# Check that we get one row per unique feature +expected_features = unique(test_data$Feature) +expect_equal(nrow(result), length(expected_features), info = ".checkFeatureSD returns one row per feature") + +# Check that calculations make sense +expect_true(all(result$mean_Intensity > 0, na.rm = TRUE), info = ".checkFeatureSD mean intensities are positive") +expect_true(all(result$sd_Intensity >= 0, na.rm = TRUE), info = ".checkFeatureSD standard deviations are non-negative") +expect_true(all(result$ratio >= 0, na.rm = TRUE), info = ".checkFeatureSD ratios are non-negative") + +# Test .checkFeatureOutliers function +test_data = create_test_data() +test_data$Feature = paste(test_data$PeptideSequence, + test_data$PrecursorCharge, + test_data$FragmentIon, + test_data$ProductCharge, sep="_") + +feature_data = MSstatsConvert:::.checkFeatureSD(test_data) +result = MSstatsConvert:::.checkFeatureOutliers(test_data, feature_data) + +# Check structure +expect_true(is.list(result), info = ".checkFeatureOutliers returns list") +expect_equal(length(result), 2, info = ".checkFeatureOutliers returns list of length 2") + +enhanced_feature_data = result[[1]] +outlier_percent = result[[2]] + +expect_true("outliers" %in% names(enhanced_feature_data), info = ".checkFeatureOutliers adds outliers column") +expect_true(inherits(enhanced_feature_data, "data.table"), info = ".checkFeatureOutliers returns data.table as first element") +expect_true(is.numeric(outlier_percent), info = ".checkFeatureOutliers returns numeric outlier percentage") +expect_true(outlier_percent >= 0 && outlier_percent <= 1, info = ".checkFeatureOutliers outlier percentage is between 0 and 1") + +# Test .checkFeatureCoverage function +test_data = create_test_data() +test_data$Feature = paste(test_data$PeptideSequence, + test_data$PrecursorCharge, + test_data$FragmentIon, + test_data$ProductCharge, sep="_") + +feature_data = MSstatsConvert:::.checkFeatureSD(test_data) +result = MSstatsConvert:::.checkFeatureCoverage(test_data, feature_data) + +# Check structure +expect_true(inherits(result, "data.table"), info = ".checkFeatureCoverage returns data.table") +expect_true("percent_missing" %in% names(result), info = ".checkFeatureCoverage includes percent_missing column") + +# With no missing values, percent_missing should be 0 +expect_true(all(result$percent_missing == 0), info = ".checkFeatureCoverage shows 0% missing for complete data") + +# Test with missing values +test_data_missing = test_data +test_data_missing$Intensity[1:3] = NA +result_missing = MSstatsConvert:::.checkFeatureCoverage(test_data_missing, feature_data) + +# First feature should have some missing percentage +first_feature = result_missing$Feature[1] +first_feature_missing = result_missing[Feature == first_feature]$percent_missing +expect_true(first_feature_missing > 0, info = ".checkFeatureCoverage detects missing values") + +# Test pearson_skewness function +# Test symmetric distribution (should be near 0) +symmetric_data = c(1, 2, 3, 4, 4, 3, 2, 1, 5) +skew_symmetric = MSstatsConvert:::pearson_skewness(symmetric_data) +expect_true(abs(skew_symmetric) < 0.5, info = "pearson_skewness returns near-zero for symmetric data") + +# Test right-skewed distribution (should be positive) +right_skewed = c(1, 1, 1, 1, 2, 2, 3, 4, 10) +skew_right = MSstatsConvert:::pearson_skewness(right_skewed) +expect_true(skew_right > 0, info = "pearson_skewness returns positive for right-skewed data") + +# Test left-skewed distribution (should be negative) +left_skewed = c(10, 10, 10, 10, 9, 9, 8, 7, 1) +skew_left = MSstatsConvert:::pearson_skewness(left_skewed) +expect_true(skew_left < 0, info = "pearson_skewness returns negative for left-skewed data") + +# Test .checkAnomalySkew function +test_data = create_test_data() +result = MSstatsConvert:::.checkAnomalySkew(test_data) + +# Check structure +expect_true(inherits(result, "data.table"), info = ".checkAnomalySkew returns data.table") +expect_true("PSM" %in% names(result), info = ".checkAnomalySkew includes PSM column") +expect_true("skew" %in% names(result), info = ".checkAnomalySkew includes skew column") + +# Check that we get one row per unique PSM +expected_psms = unique(paste(test_data$PeptideSequence, + test_data$PrecursorCharge, sep="_")) +expect_equal(nrow(result), length(expected_psms), info = ".checkAnomalySkew returns one row per PSM") + +# Check that skewness values are numeric and finite (FAIL) +expect_true(all(is.numeric(result$skew)), info = ".checkAnomalySkew returns numeric skewness values") +expect_true(all(is.finite(result$skew)), info = ".checkAnomalySkew returns finite skewness values") + +# Verify PSM creation +expected_psm_1 = paste("AEFEEQNVR", "2", sep="_") +expect_true(expected_psm_1 %in% result$PSM, info = ".checkAnomalySkew creates correct PSM identifiers") + +# Test CheckDataHealth main function +test_data = create_test_data() +result = CheckDataHealth(test_data) + +# Check structure +expect_true(is.list(result), info = "CheckDataHealth returns list") +expect_equal(length(result), 2, info = "CheckDataHealth returns list of length 2") + +feature_data = result[[1]] +skew_results = result[[2]] + +# Check feature_data structure +expect_true(inherits(feature_data, "data.table"), info = "CheckDataHealth returns feature_data as data.table") +expected_cols = c("Feature", "sd_Intensity", "mean_Intensity", + "ratio", "outliers", "percent_missing") +expect_true(all(expected_cols %in% names(feature_data)), info = "CheckDataHealth feature_data has all expected columns") + +# Check skew_results structure +expect_true(inherits(skew_results, "data.table"), info = "CheckDataHealth returns skew_results as data.table") +expect_true(all(c("PSM", "skew") %in% names(skew_results)), info = "CheckDataHealth skew_results has expected columns") + +# Verify Feature creation in main function +expected_feature = paste("AEFEEQNVR", "2", "y3", "1", sep="_") +expect_true(expected_feature %in% feature_data$Feature, info = "CheckDataHealth creates correct Feature identifiers") + +# Test with all same intensities (zero variance) +test_data_same = create_test_data() +test_data_same$Intensity = 1000 +result_same = CheckDataHealth(test_data_same) +expect_true(is.list(result_same), info = "CheckDataHealth handles zero variance data") + +# Check that SD is 0 for features with same intensities +feature_data_same = result_same[[1]] +expect_true(all(feature_data_same$sd_Intensity == 0), info = "CheckDataHealth correctly calculates zero SD for identical intensities") + +# Test CheckDataHealth with different anomaly score patterns +test_data = create_test_data() + +# Test with highly skewed anomaly scores +test_data_skewed = test_data +test_data_skewed$AnomalyScores = c(rep(0.01, 20), rep(0.99, 5)) +result_skewed = CheckDataHealth(test_data_skewed) + +skew_results = result_skewed[[2]] +expect_true(inherits(skew_results, "data.table"), info = "CheckDataHealth handles skewed anomaly scores") +expect_true(all(c("PSM", "skew") %in% names(skew_results)), info = "CheckDataHealth skew results maintain structure with skewed data") + +# Test with uniform anomaly scores +test_data_uniform = test_data +test_data_uniform$AnomalyScores = 0.5 +result_uniform = CheckDataHealth(test_data_uniform) + +skew_uniform = result_uniform[[2]] +# Uniform distribution should have skewness near 0 (but will be NaN for truly uniform) +expect_true(all(is.finite(skew_uniform$skew) | is.nan(skew_uniform$skew)), info = "CheckDataHealth handles uniform anomaly scores appropriately") + +# Test additional edge case: different anomaly score distributions per PSM +test_data_mixed = create_test_data() +# Create more varied anomaly scores to test skewness calculation +test_data_mixed$AnomalyScores[1:5] = c(0.1, 0.2, 0.3, 0.8, 0.9) # Right skewed for first PSM +test_data_mixed$AnomalyScores[6:10] = c(0.9, 0.8, 0.3, 0.2, 0.1) # Left skewed for second PSM +result_mixed = CheckDataHealth(test_data_mixed) + +skew_mixed = result_mixed[[2]] +expect_equal(nrow(skew_mixed), 5, info = "CheckDataHealth calculates skewness for all unique PSMs") +expect_true(any(skew_mixed$skew > 0) || any(skew_mixed$skew < 0), info = "CheckDataHealth detects skewness in anomaly scores") + diff --git a/src/MSstatsConvert.so b/src/MSstatsConvert.so index bd6b8c99dcfffb9a1796fe1e5273ec2684507308..f0db2a6ed235ce4176437fbaf61ec90dab2de7ec 100755 GIT binary patch delta 170 zcmV;b09F6sg$m$>3b1en5Zb)CdD`kcF|d_o`CdDI&x3#lw}1u#i01>DCa$*&?g70T z1DYnTx623u6LlcENW5MXoM73b1en5U{`#o|%N}LYJ4}*XPw}1u#i01=Y-H^8n?g70T z16tjXx623u6Llb0&U7$01)uErN2^IF=O*m+_7xCfO5=q4qI6)sx6_rk{(S Date: Thu, 4 Sep 2025 14:06:19 -0400 Subject: [PATCH 35/39] example data --- .../raw_data/Spectronaut/annotation.csv | 41 + .../Spectronaut/spectronaut_quality_input.csv | 2321 +++++++++++++++++ 2 files changed, 2362 insertions(+) create mode 100644 inst/tinytest/raw_data/Spectronaut/annotation.csv create mode 100644 inst/tinytest/raw_data/Spectronaut/spectronaut_quality_input.csv diff --git a/inst/tinytest/raw_data/Spectronaut/annotation.csv b/inst/tinytest/raw_data/Spectronaut/annotation.csv new file mode 100644 index 000000000..cad8618a8 --- /dev/null +++ b/inst/tinytest/raw_data/Spectronaut/annotation.csv @@ -0,0 +1,41 @@ +"Run","Condition","BioReplicate" +"20250102_Tulum_NeatK562_Seq1","Condition1",31 +"20250102_Tulum_NeatK562_Seq2","Condition1",37 +"20250102_Tulum_1to2K562_Seq3","Condition2",13 +"20250102_Tulum_1to2K563_Seq4","Condition2",18 +"20250102_Tulum_NeatK562_Seq5","Condition1",43 +"20250102_Tulum_NeatK562_Seq6","Condition1",44 +"20250102_Tulum_1to2K562_Seq7","Condition2",16 +"20250102_Tulum_NeatK562_Seq8","Condition1",45 +"20250102_Tulum_1to2K562_Seq9","Condition2",17 +"20250102_Tulum_NeatK562_Seq10","Condition1",32 +"20250102_Tulum_NeatK562_Seq11","Condition1",33 +"20250102_Tulum_1to2K562_Seq12","Condition2",3 +"20250102_Tulum_1to2K562_Seq13","Condition2",4 +"20250102_Tulum_1to2K562_Seq14","Condition2",5 +"20250102_Tulum_NeatK562_Seq15","Condition1",34 +"20250102_Tulum_NeatK562_Seq16","Condition1",35 +"20250102_Tulum_1to2K562_Seq17","Condition2",6 +"20250102_Tulum_NeatK562_Seq18","Condition1",36 +"20250102_Tulum_1to2K562_Seq19","Condition2",7 +"20250102_Tulum_NeatK562_Seq20","Condition1",38 +"20250102_Tulum_1to2K562_Seq21","Condition2",8 +"20250102_Tulum_NeatK562_Seq22","Condition1",39 +"20250102_Tulum_NeatK562_Seq23","Condition1",40 +"20250102_Tulum_1to2K562_Seq24","Condition2",9 +"20250102_Tulum_1to2K562_Seq25","Condition2",10 +"20250102_Tulum_NeatK562_Seq26","Condition1",41 +"20250102_Tulum_NeatK562_Seq27","Condition1",42 +"20250102_Tulum_1to2K562_Seq28","Condition2",11 +"20250102_Tulum_1to2K562_Seq29","Condition2",12 +"20250102_Tulum_1to2K562_Seq30","Condition2",14 +"20250102_Tulum_1to4K562_Seq31","Condition2",21 +"20250102_Tulum_1to2K562_Seq32","Condition1",15 +"20250102_Tulum_1to8K562_Seq33","Condition2",24 +"20250102_Tulum_1to4K562_Seq34","Condition1",22 +"20250102_Tulum_1to16K562_Seq35","Condition2",1 +"20250102_Tulum_1to8K562_Seq36","Condition1",25 +"20250102_Tulum_1to32K562_Seq37","Condition2",19 +"20250102_Tulum_1to16K562_Seq38","Condition1",2 +"20250102_Tulum_1to64K562_Seq39","Condition2",23 +"20250102_Tulum_1to32K562_Seq40","Condition1",20 diff --git a/inst/tinytest/raw_data/Spectronaut/spectronaut_quality_input.csv b/inst/tinytest/raw_data/Spectronaut/spectronaut_quality_input.csv new file mode 100644 index 000000000..2a69d5ba7 --- /dev/null +++ b/inst/tinytest/raw_data/Spectronaut/spectronaut_quality_input.csv @@ -0,0 +1,2321 @@ +"R.Run Date (Formatted)","R.Empirical MS1 Resolution","R.Condition","R.FileName","R.Replicate","PG.ProteinAccessions","PG.ProteinGroups","PG.Qvalue","PG.Quantity","PEP.GroupingKey","PEP.StrippedSequence","PEP.Quantity","EG.iRTPredicted","EG.Library","EG.ModifiedSequence","EG.PrecursorId","EG.Qvalue","EG.ApexRT","EG.DeltaRT","EG.FWHM","EG.PeakWidth","FG.ShapeQualityScore (MS1)","FG.ShapeQualityScore (MS2)","FG.MS1IsotopeIntensities (Measured)","FG.MS1IsotopeRelativeIntensities (Measured)","F.PriorIonRatio","FG.Charge","FG.Id","FG.PrecMz","FG.ShapeQualityScore","FG.MS2RawQuantity","FG.HasPossibleInterference (MS1)","FG.HasPossibleInterference (MS2)","FG.Quantity","FG.CalibratedMassAccuracy (PPM)","FG.Noise","FG.RawMassAccuracy (PPM)","F.Charge","F.FrgIon","F.FrgLossType","F.FrgMz","F.FrgNum","F.FrgType","F.ExcludedFromQuantification","F.NormalizedPeakArea","F.NormalizedPeakHeight","F.PeakArea","F.PeakHeight","F.CalibratedMassAccuracy (PPM)","F.CalibratedMz","F.HasChannelInterference","F.InterferenceScore","F.IsotopicPatternTheoretical","F.Log10SignalToNoise","F.MSPeakApexMeasuredMz","F.Noise","F.PossibleInterference","F.PPMTolerance","F.MassAccuracyPPM","F.TheoreticalMz","F.Tolerance" +"1/3/2025 5:46:12 AM","223,600","Neat","20250102_Tulum_NeatK562_Seq1",1,"Q96DR4","Q96DR4",0,NA,"MEGLSDVASFATK","MEGLSDVASFATK",NA,88.646858215332,"directDIA™","_[Acetyl (Protein N-term)]MEGLSDVASFATK_","_[Acetyl (Protein N-term)]MEGLSDVASFATK_.2",1.2236603470671e-08,52.9555931091309,0.0617904045571294,0.0404209494590759,0.0790519714355469,-0.114803373813629,0.405601130177577,"21275.8;15221.1;16176;0.9;0.9","0.404;0.289;0.307;0;0",0.00202889321371913,2,"_[Acetyl (Protein N-term)]MEGLSDVASFATK_.2",699.33447265625,0.281222520023584,62.6824111938477,TRUE,TRUE,62.6824111938477,NA,1351.20629882813,NA,1,"y9","noloss",925.462524414062,9,"y",FALSE,NA,NA,30.8159866333008,697.204223632813,2.21629569073688,925.460547187764,FALSE,0.177343249320984,"1;0.48;0.151;0.035",NA,NA,NA,FALSE,3.85012061297943,4.35276460647583,925.462524414062,0.00356314234178656 +"1/3/2025 5:46:12 AM","223,600","Neat","20250102_Tulum_NeatK562_Seq1",1,"Q96DR4","Q96DR4",0,NA,"MEGLSDVASFATK","MEGLSDVASFATK",NA,88.646858215332,"directDIA™","_[Acetyl (Protein N-term)]MEGLSDVASFATK_","_[Acetyl (Protein N-term)]MEGLSDVASFATK_.2",1.2236603470671e-08,52.9555931091309,0.0617904045571294,0.0404209494590759,0.0790519714355469,-0.114803373813629,0.405601130177577,"21275.8;15221.1;16176;0.9;0.9","0.404;0.289;0.307;0;0",0.00468330224975944,2,"_[Acetyl (Protein N-term)]MEGLSDVASFATK_.2",699.33447265625,0.281222520023584,62.6824111938477,TRUE,TRUE,62.6824111938477,NA,1351.20629882813,NA,1,"b3","noloss",360.122375488281,3,"b",FALSE,NA,NA,17.5773582458496,391.307556152344,-0.147807732743801,360.121650872807,FALSE,0,"1;0.205;0.015",NA,NA,NA,FALSE,4.04100937897008,1.86432933807373,360.122375488281,0.00145525789692513 +"1/3/2025 5:46:12 AM","223,600","Neat","20250102_Tulum_NeatK562_Seq1",1,"Q96DR4","Q96DR4",0,NA,"MEGLSDVASFATK","MEGLSDVASFATK",NA,88.646858215332,"directDIA™","_[Acetyl (Protein N-term)]MEGLSDVASFATK_","_[Acetyl (Protein N-term)]MEGLSDVASFATK_.2",1.2236603470671e-08,52.9555931091309,0.0617904045571294,0.0404209494590759,0.0790519714355469,-0.114803373813629,0.405601130177577,"21275.8;15221.1;16176;0.9;0.9","0.404;0.289;0.307;0;0",0.0061023854650557,2,"_[Acetyl (Protein N-term)]MEGLSDVASFATK_.2",699.33447265625,0.281222520023584,62.6824111938477,TRUE,TRUE,62.6824111938477,NA,1351.20629882813,NA,1,"y8","noloss",838.430480957031,8,"y",FALSE,NA,NA,14.2890672683716,623.336975097656,0.124703776541678,838.42875445764,FALSE,0.478773534297943,"1;0.436;0.125;0.027",NA,NA,NA,TRUE,3.77589863138638,2.1839075088501,838.430480957031,0.00316582850555828 +"1/3/2025 5:46:12 AM","223,600","Neat","20250102_Tulum_NeatK562_Seq1",1,"Q96DR4","Q96DR4",0,NA,"MEGLSDVASFATK","MEGLSDVASFATK",NA,88.646858215332,"directDIA™","_[Acetyl (Protein N-term)]MEGLSDVASFATK_","_[Acetyl (Protein N-term)]MEGLSDVASFATK_.2",1.2236603470671e-08,52.9555931091309,0.0617904045571294,0.0404209494590759,0.0790519714355469,-0.114803373813629,0.405601130177577,"21275.8;15221.1;16176;0.9;0.9","0.404;0.289;0.307;0;0",0.241955474019051,2,"_[Acetyl (Protein 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AM","223,600","Neat","20250102_Tulum_NeatK562_Seq1",1,"Q96S19","Q96S19",0,36.381519317627,"ASGLLLER","ASGLLLER",63.0007057189942,20.7292003631592,"directDIA™","_ASGLLLER_","_ASGLLLER_.2",4.5044900908034e-07,28.0995311737061,0.189373446010123,0.0318486988544464,0.0371608734130859,0.0705914050340653,0.185488206644853,"35651.8;18479.6;15581.8;18810.1","0.403;0.209;0.176;0.212",0.00153713149484247,2,"_ASGLLLER_.2",429.755798339844,0.119965065270662,63.0007057189942,TRUE,TRUE,63.0007057189942,-0.0294428173146487,1039.28259277344,-1.6332631111145,1,"y6","noloss",700.435180664063,6,"y",FALSE,NA,NA,7.62500476837158,700.415466308594,-1.89580494795994,700.43342553281,FALSE,0.536880552768707,"1;0.367;0.089;0.017",NA,NA,NA,TRUE,3.98928732182315,0.609972357749939,700.435180664063,0.00279423718598205 +"1/3/2025 5:46:12 AM","223,600","Neat","20250102_Tulum_NeatK562_Seq1",1,"Q96S19","Q96S19",0,36.381519317627,"ASGLLLER","ASGLLLER",63.0007057189942,20.7292003631592,"directDIA™","_ASGLLLER_","_ASGLLLER_.2",4.5044900908034e-07,28.0995311737061,0.189373446010123,0.0318486988544464,0.0371608734130859,0.0705914050340653,0.185488206644853,"35651.8;18479.6;15581.8;18810.1","0.403;0.209;0.176;0.212",0.048034131526947,2,"_ASGLLLER_.2",429.755798339844,0.119965065270662,63.0007057189942,TRUE,TRUE,63.0007057189942,-0.0294428173146487,1039.28259277344,-1.6332631111145,1,"b4","noloss",329.181945800781,4,"b",TRUE,NA,NA,0.0371608734130859,0.626404762268066,NA,329.181155262595,FALSE,0,"1;0.19;0.01",NA,NA,NA,FALSE,4.42083144440078,NA,329.181945800781,0.00145525789692513 +"1/3/2025 5:46:12 AM","223,600","Neat","20250102_Tulum_NeatK562_Seq1",1,"Q96S19","Q96S19",0,36.381519317627,"ASGLLLER","ASGLLLER",63.0007057189942,20.7292003631592,"directDIA™","_ASGLLLER_","_ASGLLLER_.2",4.5044900908034e-07,28.0995311737061,0.189373446010123,0.0318486988544464,0.0371608734130859,0.0705914050340653,0.185488206644853,"35651.8;18479.6;15581.8;18810.1","0.403;0.209;0.176;0.212",0.00191317172721028,2,"_ASGLLLER_.2",429.755798339844,0.119965065270662,63.0007057189942,TRUE,TRUE,63.0007057189942,-0.0294428173146487,1039.28259277344,-1.6332631111145,1,"y4","noloss",530.329650878906,4,"y",FALSE,NA,NA,26.8574714660645,1338.416015625,NA,530.328346472201,FALSE,0.536880552768707,"1;0.285;0.049",NA,NA,NA,TRUE,4.02218154500781,NA,530.329650878906,0.00213308213453557 +"1/3/2025 5:46:12 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AM","223,600","Neat","20250102_Tulum_NeatK562_Seq1",1,"Q96S19","Q96S19",0,36.381519317627,"DTALLEDLGK","DTALLEDLGK",38.9535217285156,47.9610748291016,"directDIA™","_DTALLEDLGK_","_DTALLEDLGK_.2",1.74911168316237e-12,39.2361526489258,0.10598793151128,0.054688036441803,0.0399208068847656,0.271134227514267,0.244060558577379,"17684.7;11236.1;14647.1;0.8","0.406;0.258;0.336;0",0.136267006397247,2,"_DTALLEDLGK_.2",537.787475585938,0.229663564264774,38.9535217285156,FALSE,TRUE,38.9535217285156,NA,787.36767578125,NA,1,"y8","noloss",858.493103027344,8,"y",TRUE,NA,NA,0.988804161548615,104.402870178223,NA,858.491099563073,FALSE,0.353447020053864,"1;0.446;0.131;0.029",NA,NA,NA,TRUE,3.77015143830078,NA,858.493103027344,0.00323664900714984 +"1/3/2025 5:46:12 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AM","223,600","Neat","20250102_Tulum_NeatK562_Seq1",1,"Q96S19","Q96S19",0,36.381519317627,"DTALLEDLGK","DTALLEDLGK",38.9535217285156,47.9610748291016,"directDIA™","_DTALLEDLGK_","_DTALLEDLGK_.2",1.74911168316237e-12,39.2361526489258,0.10598793151128,0.054688036441803,0.0399208068847656,0.271134227514267,0.244060558577379,"17684.7;11236.1;14647.1;0.8","0.406;0.258;0.336;0",0.0902678146958351,2,"_DTALLEDLGK_.2",537.787475585938,0.229663564264774,38.9535217285156,FALSE,TRUE,38.9535217285156,NA,787.36767578125,NA,1,"y5","noloss",561.287841796875,5,"y",FALSE,NA,NA,0.814125716686249,86.8460922241211,NA,561.286320989215,FALSE,0.502444088459015,"1;0.3;0.056",NA,NA,NA,TRUE,4.01894626670779,NA,561.287841796875,0.00225578567633802 +"1/3/2025 5:46:12 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AM","223,600","Neat","20250102_Tulum_NeatK562_Seq1",1,"Q96S19","Q96S19",0,36.381519317627,"AFPLAEWQPSDVDQR","AFPLAEWQPSDVDQR",33.8095169067383,70.179313659668,"directDIA™","_AFPLAEWQPSDVDQR_","_AFPLAEWQPSDVDQR_.2",1.43560435543008e-22,47.8468551635742,-0.052841877746566,0.0466184355318546,0.0398101806640625,-0.0789012312889099,0.252960883080959,"19550.3;15757.5;0.9;0.8;0.9","0.554;0.446;0;0;0",0.00084147258894518,2,"_AFPLAEWQPSDVDQR_.2",879.925903320313,0.179961885511875,33.8095169067383,TRUE,TRUE,33.8095169067383,-0.396242587354187,460.481658935547,-1.8034633398056,2,"y13","noloss",770.873168945313,13,"y",FALSE,NA,NA,24.5761985778809,1007.11590576172,1.80880044133631,770.871267398996,FALSE,0,"1;0.8;0.382;0.135;0.039",NA,NA,NA,FALSE,3.88652171712576,4.27553939819336,770.873168945313,0.00299601531225551 +"1/3/2025 5:46:12 AM","223,600","Neat","20250102_Tulum_NeatK562_Seq1",1,"Q96S19","Q96S19",0,36.381519317627,"AFPLAEWQPSDVDQR","AFPLAEWQPSDVDQR",33.8095169067383,70.179313659668,"directDIA™","_AFPLAEWQPSDVDQR_","_AFPLAEWQPSDVDQR_.2",1.43560435543008e-22,47.8468551635742,-0.052841877746566,0.0466184355318546,0.0398101806640625,-0.0789012312889099,0.252960883080959,"19550.3;15757.5;0.9;0.8;0.9","0.554;0.446;0;0;0",0.0831388011574745,2,"_AFPLAEWQPSDVDQR_.2",879.925903320313,0.179961885511875,33.8095169067383,TRUE,TRUE,33.8095169067383,-0.396242587354187,460.481658935547,-1.8034633398056,1,"y7","noloss",816.384643554688,7,"y",TRUE,NA,NA,11.235634803772,573.011779785156,NA,816.382762244692,FALSE,0.400136888027191,"1;0.425;0.119;0.025",NA,NA,NA,TRUE,3.78395996577085,NA,816.384643554688,0.00308916680788104 +"1/3/2025 5:46:12 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AM","223,600","Neat","20250102_Tulum_NeatK562_Seq1",1,"Q9UFW8","Q9UFW8",0,231.727600097656,"VTEFGGELHEDGGK","VTEFGGELHEDGGK",189.306579589844,3.26279950141907,"directDIA™","_VTEFGGELHEDGGK_","_VTEFGGELHEDGGK_.3",6.6637744878494e-11,20.8489322662354,-0.0284736383745496,0.0852675959467888,0.0996646881103516,0.478545844554901,0.332585252821445,"98799;70113.2;31011.5;22687.1;0.9","0.444;0.315;0.139;0.102;0",0.00262759951874614,3,"_VTEFGGELHEDGGK_.3",492.231811523438,0.337578828632832,189.306579589844,TRUE,TRUE,189.306579589844,0.210980119696371,575.803405761719,-1.61195802688599,2,"y11","noloss",573.264709472656,11,"y",FALSE,NA,NA,86.0647201538086,1471.53857421875,-1.17137378454193,573.263183475018,FALSE,0.596185922622681,"1;0.592;0.222;0.062",NA,NA,NA,TRUE,4.01426739176554,1.49057173728943,573.264709472656,0.00230123783008603 +"1/3/2025 5:46:12 AM","223,600","Neat","20250102_Tulum_NeatK562_Seq1",1,"Q9UFW8","Q9UFW8",0,231.727600097656,"VTEFGGELHEDGGK","VTEFGGELHEDGGK",189.306579589844,3.26279950141907,"directDIA™","_VTEFGGELHEDGGK_","_VTEFGGELHEDGGK_.3",6.6637744878494e-11,20.8489322662354,-0.0284736383745496,0.0852675959467888,0.0996646881103516,0.478545844554901,0.332585252821445,"98799;70113.2;31011.5;22687.1;0.9","0.444;0.315;0.139;0.102;0",0.00268414313904941,3,"_VTEFGGELHEDGGK_.3",492.231811523438,0.337578828632832,189.306579589844,TRUE,TRUE,189.306579589844,0.210980119696371,575.803405761719,-1.61195802688599,2,"y12","noloss",637.786010742188,12,"y",TRUE,NA,NA,19.746036529541,909.518127441406,NA,637.784260608138,FALSE,0.372060596942902,"1;0.66;0.27;0.082",NA,NA,NA,TRUE,3.94441518908749,NA,637.786010742188,0.002515692828159 +"1/3/2025 5:46:12 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AM","223,100","Neat","20250102_Tulum_NeatK562_Seq2",2,"Q96S19","Q96S19",0,37.1145248413086,"VLEVASGSGQHAAHFAR","VLEVASGSGQHAAHFAR",13.650200843811,1.09695625305176,"directDIA™","_VLEVASGSGQHAAHFAR_","_VLEVASGSGQHAAHFAR_.4",5.50277651604007e-06,19.6316051483154,-0.152751428501002,0.0264393743127584,0.0364246368408203,0.256062209606171,0.304361414164305,"22364.9;29540.9;10117.9;0.9;0.9","0.361;0.476;0.163;0;0",0.0221286881715059,4,"_VLEVASGSGQHAAHFAR_.4",434.976135253906,0.308202255517244,13.650200843811,TRUE,FALSE,13.650200843811,0.797623919751782,580.814697265625,-0.631432831287384,2,"y13","noloss",648.813232421875,13,"y",FALSE,NA,NA,6.17339134216309,726.702575683594,NA,648.81121766727,FALSE,0.000880660838447511,"1;0.671;0.279;0.085;0.021",NA,NA,NA,FALSE,3.7926675335937,NA,648.813232421875,0.00246073288197243 +"1/3/2025 7:07:06 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AM","223,100","Neat","20250102_Tulum_NeatK562_Seq2",2,"Q96S19","Q96S19",0,37.1145248413086,"VLEVASGSGQHAAHFAR","VLEVASGSGQHAAHFAR",13.650200843811,1.09695625305176,"directDIA™","_VLEVASGSGQHAAHFAR_","_VLEVASGSGQHAAHFAR_.4",5.50277651604007e-06,19.6316051483154,-0.152751428501002,0.0264393743127584,0.0364246368408203,0.256062209606171,0.304361414164305,"22364.9;29540.9;10117.9;0.9;0.9","0.361;0.476;0.163;0;0",0.0120120933279395,4,"_VLEVASGSGQHAAHFAR_.4",434.976135253906,0.308202255517244,13.650200843811,TRUE,FALSE,13.650200843811,0.797623919751782,580.814697265625,-0.631432831287384,1,"y5","noloss",601.320495605469,5,"y",TRUE,NA,NA,2.46149849891663,125.136848449707,1.20774656656288,601.31853629888,FALSE,0,"1;0.319;0.065",NA,NA,NA,FALSE,3.81426594174134,4.46608257293701,601.320495605469,0.00229359628645896 +"1/3/2025 7:07:06 AM","223,100","Neat","20250102_Tulum_NeatK562_Seq2",2,"Q9UFW8","Q9UFW8",0,361.147918701172,"VSVIQDFVK","VSVIQDFVK",510.868682861328,52.5564918518067,"directDIA™","_VSVIQDFVK_","_VSVIQDFVK_.2",1.33646603892085e-17,40.8099403381348,0.0515540590007362,0.0888831242918968,0.101497650146484,0.380267977714539,0.491470997532209,"106737.8;59826.5;14668.2;0.9","0.589;0.33;0.081;0",0.00207496923394501,2,"_VSVIQDFVK_.2",517.797668457031,0.482928016781807,510.868682861328,TRUE,TRUE,510.868682861328,-0.642882133582018,636.233093261719,-2.12174153327942,1,"y6","noloss",749.419189453125,6,"y",FALSE,NA,NA,141.97380065918,2755.39721679688,NA,749.417236390188,FALSE,0.4459388256073,"1;0.392;0.101;0.02",NA,NA,NA,TRUE,3.89506442236101,NA,749.419189453125,0.00291903602227349 +"1/3/2025 7:07:06 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PM","224,000","Neat","20250102_Tulum_NeatK562_Seq5",3,"Q96S19","Q96S19",0,95.1822967529297,"ASGLLLER","ASGLLLER",138.019805908203,20.7292003631592,"directDIA™","_ASGLLLER_","_ASGLLLER_.2",7.02787757928397e-07,27.5470561981201,0.0464980102508292,0.073294959962368,0.0481815338134766,0.111694268882275,0.394374638795853,"37182.6;41510.4;0.8;1","0.472;0.527;0;0",0.00109689054079354,2,"_ASGLLLER_.2",429.755798339844,0.278610856831074,138.019805908203,TRUE,TRUE,138.019805908203,1.03017961730715,1071.67053222656,-1.91730892658234,1,"y3","noloss",417.24560546875,3,"y",FALSE,NA,NA,81.0834045410156,2532.78002929688,-0.30112681789911,417.244716885704,FALSE,0.632544815540314,"1;0.231;0.026",NA,NA,NA,TRUE,4.03253055734512,1.82851409912109,417.24560546875,0.0016825556539707 +"1/3/2025 6:21:49 PM","224,000","Neat","20250102_Tulum_NeatK562_Seq5",3,"Q96S19","Q96S19",0,95.1822967529297,"ASGLLLER","ASGLLLER",138.019805908203,20.7292003631592,"directDIA™","_ASGLLLER_","_ASGLLLER_.2",7.02787757928397e-07,27.5470561981201,0.0464980102508292,0.073294959962368,0.0481815338134766,0.111694268882275,0.394374638795853,"37182.6;41510.4;0.8;1","0.472;0.527;0;0",0.00376755394972861,2,"_ASGLLLER_.2",429.755798339844,0.278610856831074,138.019805908203,TRUE,TRUE,138.019805908203,1.03017961730715,1071.67053222656,-1.91730892658234,1,"y6","noloss",700.435180664063,6,"y",FALSE,NA,NA,11.6866912841797,563.274780273438,0.491395419752106,700.433571728937,FALSE,0.0288499798625708,"1;0.367;0.089;0.017",NA,NA,NA,FALSE,3.823413667818,2.78844499588013,700.435180664063,0.00267805344317154 +"1/3/2025 6:21:49 PM","224,000","Neat","20250102_Tulum_NeatK562_Seq5",3,"Q96S19","Q96S19",0,95.1822967529297,"ASGLLLER","ASGLLLER",138.019805908203,20.7292003631592,"directDIA™","_ASGLLLER_","_ASGLLLER_.2",7.02787757928397e-07,27.5470561981201,0.0464980102508292,0.073294959962368,0.0481815338134766,0.111694268882275,0.394374638795853,"37182.6;41510.4;0.8;1","0.472;0.527;0;0",0.00289509422145784,2,"_ASGLLLER_.2",429.755798339844,0.278610856831074,138.019805908203,TRUE,TRUE,138.019805908203,1.03017961730715,1071.67053222656,-1.91730892658234,1,"b4","noloss",329.181945800781,4,"b",TRUE,NA,NA,4.49120712280273,203.384719848633,-1.3293569793647,329.181233543199,FALSE,0,"1;0.19;0.01",NA,NA,NA,FALSE,4.76480106855974,0.834365963935852,329.181945800781,0.00156848648710214 +"1/3/2025 6:21:49 PM","224,000","Neat","20250102_Tulum_NeatK562_Seq5",3,"Q96S19","Q96S19",0,95.1822967529297,"ASGLLLER","ASGLLLER",138.019805908203,20.7292003631592,"directDIA™","_ASGLLLER_","_ASGLLLER_.2",7.02787757928397e-07,27.5470561981201,0.0464980102508292,0.073294959962368,0.0481815338134766,0.111694268882275,0.394374638795853,"37182.6;41510.4;0.8;1","0.472;0.527;0;0",0.00168920902069658,2,"_ASGLLLER_.2",429.755798339844,0.278610856831074,138.019805908203,TRUE,TRUE,138.019805908203,1.03017961730715,1071.67053222656,-1.91730892658234,1,"y4","noloss",530.329650878906,4,"y",FALSE,NA,NA,45.2497100830078,1867.9560546875,-0.113292476560069,530.328431128701,FALSE,0.0288499798625708,"1;0.285;0.049",NA,NA,NA,FALSE,3.98276695014121,2.18669271469116,530.329650878906,0.00211217940620044 +"1/3/2025 6:21:49 PM","224,000","Neat","20250102_Tulum_NeatK562_Seq5",3,"Q96S19","Q96S19",0,95.1822967529297,"ASGLLLER","ASGLLLER",138.019805908203,20.7292003631592,"directDIA™","_ASGLLLER_","_ASGLLLER_.2",7.02787757928397e-07,27.5470561981201,0.0464980102508292,0.073294959962368,0.0481815338134766,0.111694268882275,0.394374638795853,"37182.6;41510.4;0.8;1","0.472;0.527;0;0",0.0160498078912497,2,"_ASGLLLER_.2",429.755798339844,0.278610856831074,138.019805908203,TRUE,TRUE,138.019805908203,1.03017961730715,1071.67053222656,-1.91730892658234,1,"y7","noloss",787.467224121094,7,"y",TRUE,NA,NA,8.13293075561523,526.596496582031,3.14377328691112,787.465610378975,FALSE,0.588394343852997,"1;0.41;0.111;0.023",NA,NA,NA,TRUE,3.73938491606971,5.19304847717285,787.467224121094,0.0029446430597777 +"1/3/2025 6:21:49 PM","224,000","Neat","20250102_Tulum_NeatK562_Seq5",3,"Q96S19","Q96S19",0,95.1822967529297,"DTALLEDLGK","DTALLEDLGK",108.288604736328,47.9610748291016,"directDIA™","_DTALLEDLGK_","_DTALLEDLGK_.2",2.25556168070669e-13,38.7578620910645,0.0316930284054848,0.0433975644409657,0.127590179443359,0.124378122389317,0.393685614069303,"24702.8;17837.7;11837.7;0.8","0.454;0.328;0.218;0",0.00411285227164626,2,"_DTALLEDLGK_.2",537.787475585938,0.267794314771891,108.288604736328,TRUE,TRUE,108.288604736328,-0.0326029247027792,339.721893310547,-2.15636849403381,1,"y6","noloss",674.371948242188,6,"y",FALSE,NA,NA,73.6197128295899,902.189819335937,0.314514200414886,674.370268251293,FALSE,0,"1;0.355;0.082;0.016",NA,NA,NA,FALSE,3.92458068710911,2.80570673942566,674.371948242188,0.00264662712399943 +"1/3/2025 6:21:49 PM","224,000","Neat","20250102_Tulum_NeatK562_Seq5",3,"Q96S19","Q96S19",0,95.1822967529297,"DTALLEDLGK","DTALLEDLGK",108.288604736328,47.9610748291016,"directDIA™","_DTALLEDLGK_","_DTALLEDLGK_.2",2.25556168070669e-13,38.7578620910645,0.0316930284054848,0.0433975644409657,0.127590179443359,0.124378122389317,0.393685614069303,"24702.8;17837.7;11837.7;0.8","0.454;0.328;0.218;0",0.00269437395036221,2,"_DTALLEDLGK_.2",537.787475585938,0.267794314771891,108.288604736328,TRUE,TRUE,108.288604736328,-0.0326029247027792,339.721893310547,-2.15636849403381,1,"y8","noloss",858.493103027344,8,"y",TRUE,NA,NA,25.7648429870606,541.033386230469,-3.84401976338709,858.491389883548,FALSE,0.416972368955612,"1;0.446;0.131;0.029",NA,NA,NA,TRUE,4.16414092147508,-1.84848785400391,858.493103027344,0.00357488626112029 +"1/3/2025 6:21:49 PM","224,000","Neat","20250102_Tulum_NeatK562_Seq5",3,"Q96S19","Q96S19",0,95.1822967529297,"DTALLEDLGK","DTALLEDLGK",108.288604736328,47.9610748291016,"directDIA™","_DTALLEDLGK_","_DTALLEDLGK_.2",2.25556168070669e-13,38.7578620910645,0.0316930284054848,0.0433975644409657,0.127590179443359,0.124378122389317,0.393685614069303,"24702.8;17837.7;11837.7;0.8","0.454;0.328;0.218;0",0.0189551673829556,2,"_DTALLEDLGK_.2",537.787475585938,0.267794314771891,108.288604736328,TRUE,TRUE,108.288604736328,-0.0326029247027792,339.721893310547,-2.15636849403381,1,"b4","noloss",401.203063964844,4,"b",TRUE,NA,NA,43.6306610107422,966.531066894531,3.29669136300988,401.202158821308,FALSE,0.666666686534882,"1;0.224;0.023",NA,NA,NA,TRUE,4.08313926893555,5.55275726318359,401.203063964844,0.00163816798529211 +"1/3/2025 6:21:49 PM","224,000","Neat","20250102_Tulum_NeatK562_Seq5",3,"Q96S19","Q96S19",0,95.1822967529297,"DTALLEDLGK","DTALLEDLGK",108.288604736328,47.9610748291016,"directDIA™","_DTALLEDLGK_","_DTALLEDLGK_.2",2.25556168070669e-13,38.7578620910645,0.0316930284054848,0.0433975644409657,0.127590179443359,0.124378122389317,0.393685614069303,"24702.8;17837.7;11837.7;0.8","0.454;0.328;0.218;0",0.118841342628002,2,"_DTALLEDLGK_.2",537.787475585938,0.267794314771891,108.288604736328,TRUE,TRUE,108.288604736328,-0.0326029247027792,339.721893310547,-2.15636849403381,1,"y5","noloss",561.287841796875,5,"y",FALSE,NA,NA,14.1476564407349,364.441131591797,NA,561.286446415198,FALSE,0.500509679317474,"1;0.3;0.056",NA,NA,NA,TRUE,3.9788656995516,NA,561.287841796875,0.00223328894130093 +"1/3/2025 6:21:49 PM","224,000","Neat","20250102_Tulum_NeatK562_Seq5",3,"Q96S19","Q96S19",0,95.1822967529297,"DTALLEDLGK","DTALLEDLGK",108.288604736328,47.9610748291016,"directDIA™","_DTALLEDLGK_","_DTALLEDLGK_.2",2.25556168070669e-13,38.7578620910645,0.0316930284054848,0.0433975644409657,0.127590179443359,0.124378122389317,0.393685614069303,"24702.8;17837.7;11837.7;0.8","0.454;0.328;0.218;0",0.159633681178093,2,"_DTALLEDLGK_.2",537.787475585938,0.267794314771891,108.288604736328,TRUE,TRUE,108.288604736328,-0.0326029247027792,339.721893310547,-2.15636849403381,1,"y7","noloss",787.455993652344,7,"y",FALSE,NA,NA,20.5212345123291,604.239074707031,NA,787.454327452256,FALSE,0.44378787279129,"1;0.41;0.111;0.023",NA,NA,NA,TRUE,3.7393604670151,NA,787.455993652344,0.00294458181217767 +"1/3/2025 6:21:49 PM","224,000","Neat","20250102_Tulum_NeatK562_Seq5",3,"Q96S19","Q96S19",0,95.1822967529297,"DTALLEDLGK","DTALLEDLGK",108.288604736328,47.9610748291016,"directDIA™","_DTALLEDLGK_","_DTALLEDLGK_.2",2.25556168070669e-13,38.7578620910645,0.0316930284054848,0.0433975644409657,0.127590179443359,0.124378122389317,0.393685614069303,"24702.8;17837.7;11837.7;0.8","0.454;0.328;0.218;0",0.114920809864998,2,"_DTALLEDLGK_.2",537.787475585938,0.267794314771891,108.288604736328,TRUE,TRUE,108.288604736328,-0.0326029247027792,339.721893310547,-2.15636849403381,1,"y4","noloss",432.245269775391,4,"y",TRUE,NA,NA,6.30777502059937,170.789855957031,NA,432.244288145924,FALSE,0.44378787279129,"1;0.238;0.029",NA,NA,NA,TRUE,3.98861002040041,NA,432.245269775391,0.0017240578142968 +"1/3/2025 6:21:49 PM","224,000","Neat","20250102_Tulum_NeatK562_Seq5",3,"Q96S19","Q96S19",0,95.1822967529297,"AFPLAEWQPSDVDQR","AFPLAEWQPSDVDQR",82.0759811401367,70.179313659668,"directDIA™","_AFPLAEWQPSDVDQR_","_AFPLAEWQPSDVDQR_.2",4.49817694382625e-07,47.5202903747559,-0.00192537209953514,0.0231807846575975,0.0748405456542969,-0.176569983363152,0.319967893262704,"20192.4;0.8;0.9;0.9;0.9","1;0;0;0;0",0.000456345733255148,2,"_AFPLAEWQPSDVDQR_.2",879.925903320313,0.185238681733608,82.0759811401367,TRUE,FALSE,82.0759811401367,NA,632.731079101563,NA,2,"y13","noloss",770.873168945313,13,"y",FALSE,NA,NA,71.4708099365234,1906.14489746094,-0.854125644647929,770.871533961692,FALSE,0,"1;0.8;0.382;0.135;0.039",NA,NA,NA,FALSE,3.70248205146888,1.26682639122009,770.873168945313,0.00285414407197896 +"1/3/2025 6:21:49 PM","224,000","Neat","20250102_Tulum_NeatK562_Seq5",3,"Q96S19","Q96S19",0,95.1822967529297,"AFPLAEWQPSDVDQR","AFPLAEWQPSDVDQR",82.0759811401367,70.179313659668,"directDIA™","_AFPLAEWQPSDVDQR_","_AFPLAEWQPSDVDQR_.2",4.49817694382625e-07,47.5202903747559,-0.00192537209953514,0.0231807846575975,0.0748405456542969,-0.176569983363152,0.319967893262704,"20192.4;0.8;0.9;0.9;0.9","1;0;0;0;0",0.00992599129676819,2,"_AFPLAEWQPSDVDQR_.2",879.925903320313,0.185238681733608,82.0759811401367,TRUE,FALSE,82.0759811401367,NA,632.731079101563,NA,1,"y7","noloss",816.384643554688,7,"y",TRUE,NA,NA,40.4516677856445,1062.97607421875,-2.61199212214487,816.383060484953,FALSE,0.0710150748491287,"1;0.425;0.119;0.025",NA,NA,NA,FALSE,3.86825993695749,-0.672864675521851,816.384643554688,0.00315798800980992 +"1/3/2025 6:21:49 PM","224,000","Neat","20250102_Tulum_NeatK562_Seq5",3,"Q96S19","Q96S19",0,95.1822967529297,"AFPLAEWQPSDVDQR","AFPLAEWQPSDVDQR",82.0759811401367,70.179313659668,"directDIA™","_AFPLAEWQPSDVDQR_","_AFPLAEWQPSDVDQR_.2",4.49817694382625e-07,47.5202903747559,-0.00192537209953514,0.0231807846575975,0.0748405456542969,-0.176569983363152,0.319967893262704,"20192.4;0.8;0.9;0.9;0.9","1;0;0;0;0",0.0110501926392317,2,"_AFPLAEWQPSDVDQR_.2",879.925903320313,0.185238681733608,82.0759811401367,TRUE,FALSE,82.0759811401367,NA,632.731079101563,NA,1,"y9","noloss",1130.5224609375,9,"y",FALSE,NA,NA,7.78182172775269,1022.07165527344,NA,1130.52027326824,FALSE,0.0768892467021942,"1;0.585;0.217;0.059",NA,NA,NA,FALSE,3.97391074698707,NA,1130.5224609375,0.0044925953572298 +"1/3/2025 6:21:49 PM","224,000","Neat","20250102_Tulum_NeatK562_Seq5",3,"Q96S19","Q96S19",0,95.1822967529297,"AFPLAEWQPSDVDQR","AFPLAEWQPSDVDQR",82.0759811401367,70.179313659668,"directDIA™","_AFPLAEWQPSDVDQR_","_AFPLAEWQPSDVDQR_.2",4.49817694382625e-07,47.5202903747559,-0.00192537209953514,0.0231807846575975,0.0748405456542969,-0.176569983363152,0.319967893262704,"20192.4;0.8;0.9;0.9;0.9","1;0;0;0;0",0.0102223660796881,2,"_AFPLAEWQPSDVDQR_.2",879.925903320313,0.185238681733608,82.0759811401367,TRUE,FALSE,82.0759811401367,NA,632.731079101563,NA,1,"y8","noloss",944.443176269531,8,"y",TRUE,NA,NA,19.5199337005615,467.682556152344,NA,944.441292482681,FALSE,0.0100408960133791,"1;0.489;0.156;0.037",NA,NA,NA,FALSE,3.94811501497462,NA,944.443176269531,0.00372877028502006 +"1/3/2025 6:21:49 PM","224,000","Neat","20250102_Tulum_NeatK562_Seq5",3,"Q96S19","Q96S19",0,95.1822967529297,"AFPLAEWQPSDVDQR","AFPLAEWQPSDVDQR",82.0759811401367,70.179313659668,"directDIA™","_AFPLAEWQPSDVDQR_","_AFPLAEWQPSDVDQR_.2",4.49817694382625e-07,47.5202903747559,-0.00192537209953514,0.0231807846575975,0.0748405456542969,-0.176569983363152,0.319967893262704,"20192.4;0.8;0.9;0.9;0.9","1;0;0;0;0",0.0272456202656031,2,"_AFPLAEWQPSDVDQR_.2",879.925903320313,0.185238681733608,82.0759811401367,TRUE,FALSE,82.0759811401367,NA,632.731079101563,NA,1,"y10","noloss",1259.56506347656,10,"y",FALSE,NA,NA,2.82334876060486,141.884689331055,NA,1259.5631999713,FALSE,0.0602632947266102,"1;0.652;0.264;0.079",NA,NA,NA,FALSE,4.32712663408064,NA,1259.56506347656,0.0054502975335269 +"1/3/2025 6:21:49 PM","224,000","Neat","20250102_Tulum_NeatK562_Seq5",3,"Q96S19","Q96S19",0,95.1822967529297,"AFPLAEWQPSDVDQR","AFPLAEWQPSDVDQR",82.0759811401367,70.179313659668,"directDIA™","_AFPLAEWQPSDVDQR_","_AFPLAEWQPSDVDQR_.2",4.49817694382625e-07,47.5202903747559,-0.00192537209953514,0.0231807846575975,0.0748405456542969,-0.176569983363152,0.319967893262704,"20192.4;0.8;0.9;0.9;0.9","1;0;0;0;0",0.160773858428001,2,"_AFPLAEWQPSDVDQR_.2",879.925903320313,0.185238681733608,82.0759811401367,TRUE,FALSE,82.0759811401367,NA,632.731079101563,NA,1,"y11","noloss",1330.60217285156,11,"y",TRUE,NA,NA,3.84229230880737,193.280426025391,-0.326416197709002,1330.60027367826,FALSE,0.0566718280315399,"1;0.689;0.292;0.091;0.023",NA,NA,NA,FALSE,4.46260430283661,1.10088789463043,1330.60217285156,0.00593795098193113 +"1/3/2025 6:21:49 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PM","224,000","Neat","20250102_Tulum_NeatK562_Seq5",3,"Q96S19","Q96S19",0,95.1822967529297,"VLEVASGSGQHAAHFAR","VLEVASGSGQHAAHFAR",15.1777648925781,1.09695625305176,"directDIA™","_VLEVASGSGQHAAHFAR_","_VLEVASGSGQHAAHFAR_.4",1.70991150683474e-06,19.4433460235596,-0.0978608473470644,0.0385746955871582,0.0362396240234375,0.0528417155146599,0.342807195459803,"9771.2;27267.8;20570.8;13698.8;0.6","0.137;0.382;0.288;0.192;0",0.0136069506406784,4,"_VLEVASGSGQHAAHFAR_.4",434.976135253906,0.203473001345992,15.1777648925781,TRUE,TRUE,15.1777648925781,NA,218.618682861328,NA,1,"y5","noloss",601.320495605469,5,"y",TRUE,NA,NA,0.0362396240234375,0.932579934597015,NA,601.318729585979,FALSE,0,"1;0.319;0.065",NA,NA,NA,FALSE,3.99598653501491,NA,601.320495605469,0.00240286860366794 +"1/3/2025 6:21:49 PM","224,000","Neat","20250102_Tulum_NeatK562_Seq5",3,"Q9UFW8","Q9UFW8",0,363.562927246094,"VSVIQDFVK","VSVIQDFVK",568.908569335938,52.5564918518067,"directDIA™","_VSVIQDFVK_","_VSVIQDFVK_.2",1.93436618198092e-10,40.6532897949219,0.0302721579178211,0.0677773207426071,0.121513366699219,0.29263710975647,0.768489201863607,"123101.6;56034.4;14246.8;1","0.637;0.29;0.074;0",0.00168056273832917,2,"_VSVIQDFVK_.2",517.797668457031,0.679879522323608,568.908569335938,TRUE,TRUE,568.908569335938,0.0223891570430282,480.892028808594,-2.00386691093445,1,"y6","noloss",749.419189453125,6,"y",FALSE,NA,NA,204.376388549805,2933.11669921875,2.0309966100775,749.417476654054,FALSE,1.10997593402863,"1;0.392;0.101;0.02",NA,NA,NA,TRUE,3.67660097632313,4.31649398803711,749.419189453125,0.00275531532361865 +"1/3/2025 6:21:49 PM","224,000","Neat","20250102_Tulum_NeatK562_Seq5",3,"Q9UFW8","Q9UFW8",0,363.562927246094,"VSVIQDFVK","VSVIQDFVK",568.908569335938,52.5564918518067,"directDIA™","_VSVIQDFVK_","_VSVIQDFVK_.2",1.93436618198092e-10,40.6532897949219,0.0302721579178211,0.0677773207426071,0.121513366699219,0.29263710975647,0.768489201863607,"123101.6;56034.4;14246.8;1","0.637;0.29;0.074;0",0.000931991031393409,2,"_VSVIQDFVK_.2",517.797668457031,0.679879522323608,568.908569335938,TRUE,TRUE,568.908569335938,0.0223891570430282,480.892028808594,-2.00386691093445,1,"y8","noloss",935.519653320313,8,"y",FALSE,NA,NA,207.874374389648,3634.47998046875,0.0354280679490744,935.517733338804,FALSE,0,"1;0.485;0.154;0.036",NA,NA,NA,FALSE,3.99932440452641,2.08774352073669,935.519653320313,0.00374144658043801 +"1/3/2025 6:21:49 PM","224,000","Neat","20250102_Tulum_NeatK562_Seq5",3,"Q9UFW8","Q9UFW8",0,363.562927246094,"VSVIQDFVK","VSVIQDFVK",568.908569335938,52.5564918518067,"directDIA™","_VSVIQDFVK_","_VSVIQDFVK_.2",1.93436618198092e-10,40.6532897949219,0.0302721579178211,0.0677773207426071,0.121513366699219,0.29263710975647,0.768489201863607,"123101.6;56034.4;14246.8;1","0.637;0.29;0.074;0",0.00208931299857795,2,"_VSVIQDFVK_.2",517.797668457031,0.679879522323608,568.908569335938,TRUE,TRUE,568.908569335938,0.0223891570430282,480.892028808594,-2.00386691093445,1,"y7","noloss",848.487609863281,7,"y",FALSE,NA,NA,156.657806396484,1854.009765625,-3.49107752440646,848.485929471429,FALSE,0.603953182697296,"1;0.441;0.128;0.028",NA,NA,NA,TRUE,4.125909945921,-1.51061522960663,848.487609863281,0.00350078346852565 +"1/3/2025 6:21:49 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PM","224,000","Neat","20250102_Tulum_NeatK562_Seq5",3,"Q9UFW8","Q9UFW8",0,363.562927246094,"TALYVTPLDR","TALYVTPLDR",535.987182617188,38.7000007629395,"directDIA™","_TALYVTPLDR_","_TALYVTPLDR_.2",6.77979816863404e-13,35.0039100646973,0.0462867343184783,0.0908213034272194,0.116569519042969,0.263288676738739,0.583173910776774,"106191.1;62910.4;18126.5;13731.1","0.528;0.313;0.09;0.068",0.000455303146736696,2,"_TALYVTPLDR_.2",574.819152832031,0.513186204433441,535.987182617188,TRUE,TRUE,535.987182617188,0.517271276337011,380.763916015625,-1.59272241592407,1,"y7","noloss",863.462158203125,7,"y",FALSE,NA,NA,121.758155822754,2465.45922851563,1.68330400316159,863.460437841314,FALSE,0.287183851003647,"1;0.448;0.132;0.029",NA,NA,NA,FALSE,4.16665404053892,3.67570042610168,863.462158203125,0.00359774809032951 +"1/3/2025 6:21:49 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PM","224,000","Neat","20250102_Tulum_NeatK562_Seq5",3,"Q9UFW8","Q9UFW8",0,363.562927246094,"MCLEANIPLEK","MCLEANIPLEK",149.545288085938,48.6897315979004,"directDIA™","_MC[Carbamidomethyl (C)]LEANIPLEK_","_MC[Carbamidomethyl (C)]LEANIPLEK_.2",3.32522266791314e-08,39.1313018798828,0.110360036852811,0.0769509822130203,0.0694313049316406,0.179195448756218,0.38280447324117,"30823.1;18163.9;29050.9;19820.4;1","0.315;0.186;0.297;0.203;0",0.0450021922588348,2,"_MC[Carbamidomethyl (C)]LEANIPLEK_.2",659.330688476563,0.353509786725044,149.545288085938,TRUE,TRUE,149.545288085938,-0.290393846099317,469.863555908203,-2.49942755699158,1,"b3","noloss",405.162475585938,3,"b",TRUE,NA,NA,8.10670280456543,554.787353515625,1.9035132504634,405.161568349492,FALSE,0.251624554395676,"1;0.226;0.024",NA,NA,NA,FALSE,4.07027617864285,4.14270067214966,405.162475585938,0.0016491231728574 +"1/3/2025 6:21:49 PM","224,000","Neat","20250102_Tulum_NeatK562_Seq5",3,"Q9UFW8","Q9UFW8",0,363.562927246094,"MCLEANIPLEK","MCLEANIPLEK",149.545288085938,48.6897315979004,"directDIA™","_MC[Carbamidomethyl (C)]LEANIPLEK_","_MC[Carbamidomethyl (C)]LEANIPLEK_.2",3.32522266791314e-08,39.1313018798828,0.110360036852811,0.0769509822130203,0.0694313049316406,0.179195448756218,0.38280447324117,"30823.1;18163.9;29050.9;19820.4;1","0.315;0.186;0.297;0.203;0",0.000736643618438393,2,"_MC[Carbamidomethyl (C)]LEANIPLEK_.2",659.330688476563,0.353509786725044,149.545288085938,TRUE,TRUE,149.545288085938,-0.290393846099317,469.863555908203,-2.49942755699158,1,"y8","noloss",913.498901367188,8,"y",FALSE,NA,NA,42.6166229248047,1074.57299804688,-1.38769625022435,913.497023359218,FALSE,0.406675487756729,"1;0.474;0.147;0.034",NA,NA,NA,TRUE,4.12997554424788,0.668147027492523,913.498901367188,0.00377272812234379 +"1/3/2025 6:21:49 PM","224,000","Neat","20250102_Tulum_NeatK562_Seq5",3,"Q9UFW8","Q9UFW8",0,363.562927246094,"MCLEANIPLEK","MCLEANIPLEK",149.545288085938,48.6897315979004,"directDIA™","_MC[Carbamidomethyl (C)]LEANIPLEK_","_MC[Carbamidomethyl (C)]LEANIPLEK_.2",3.32522266791314e-08,39.1313018798828,0.110360036852811,0.0769509822130203,0.0694313049316406,0.179195448756218,0.38280447324117,"30823.1;18163.9;29050.9;19820.4;1","0.315;0.186;0.297;0.203;0",0.0990375503897667,2,"_MC[Carbamidomethyl (C)]LEANIPLEK_.2",659.330688476563,0.353509786725044,149.545288085938,TRUE,TRUE,149.545288085938,-0.290393846099317,469.863555908203,-2.49942755699158,1,"y5","noloss",599.376281738281,5,"y",TRUE,NA,NA,2.34865140914917,118.242027282715,-2.30687138190044,599.374715952431,FALSE,0.319918155670166,"1;0.318;0.065",NA,NA,NA,TRUE,3.9945836265397,0.305493354797363,599.376281738281,0.00239425868116798 +"1/3/2025 7:42:44 PM","223,600","Neat","20250102_Tulum_NeatK562_Seq6",4,"Q96DR4","Q96DR4",0,NA,"MEGLSDVASFATK","MEGLSDVASFATK",NA,88.646858215332,"directDIA™","_[Acetyl (Protein N-term)]MEGLSDVASFATK_","_[Acetyl (Protein N-term)]MEGLSDVASFATK_.2",1.48018343939441e-05,52.5083885192871,-0.00147272778239937,0.0406508184969425,0.0362548828125,0.145008742809296,0.200034355123838,"13851.9;0.7;0.9;0.8;0.7","1;0;0;0;0",0.0731617882847786,2,"_[Acetyl (Protein N-term)]MEGLSDVASFATK_.2",699.33447265625,0.221113041043282,23.0490474700928,TRUE,FALSE,23.0490474700928,NA,459.243530273438,NA,1,"y9","noloss",925.462524414062,9,"y",FALSE,NA,NA,0.0362548828125,0.936716914176941,NA,925.4607289064,FALSE,0.285766810178757,"1;0.48;0.151;0.035",NA,NA,NA,FALSE,3.91073303975015,NA,925.462524414062,0.00361923687127665 +"1/3/2025 7:42:44 PM","223,600","Neat","20250102_Tulum_NeatK562_Seq6",4,"Q96DR4","Q96DR4",0,NA,"MEGLSDVASFATK","MEGLSDVASFATK",NA,88.646858215332,"directDIA™","_[Acetyl (Protein N-term)]MEGLSDVASFATK_","_[Acetyl 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PM","223,600","Neat","20250102_Tulum_NeatK562_Seq6",4,"Q96S19","Q96S19",0,63.6798706054688,"ASGLLLER","ASGLLLER",223.048004150391,20.7292003631592,"directDIA™","_ASGLLLER_","_ASGLLLER_.2",5.31453478050592e-07,27.3843498229981,0.0221278072832618,0.0527596399188042,0.0940971374511719,0.03365508466959,0.36920057485501,"37376.1;48541.5;21174.5;16144.5","0.303;0.394;0.172;0.131",0.00375607004389167,2,"_ASGLLLER_.2",429.755798339844,0.245501451194286,223.048004150391,TRUE,TRUE,223.048004150391,0.178281503673296,810.605712890625,-1.34921741485596,1,"y3","noloss",417.24560546875,3,"y",FALSE,NA,NA,87.7530975341797,1524.05883789063,0.665946862426774,417.244662628408,FALSE,0.224167793989182,"1;0.231;0.026",NA,NA,NA,FALSE,3.93387220332917,2.92562246322632,417.24560546875,0.00164139088931476 +"1/3/2025 7:42:44 PM","223,600","Neat","20250102_Tulum_NeatK562_Seq6",4,"Q96S19","Q96S19",0,63.6798706054688,"ASGLLLER","ASGLLLER",223.048004150391,20.7292003631592,"directDIA™","_ASGLLLER_","_ASGLLLER_.2",5.31453478050592e-07,27.3843498229981,0.0221278072832618,0.0527596399188042,0.0940971374511719,0.03365508466959,0.36920057485501,"37376.1;48541.5;21174.5;16144.5","0.303;0.394;0.172;0.131",0.00372797786258161,2,"_ASGLLLER_.2",429.755798339844,0.245501451194286,223.048004150391,TRUE,TRUE,223.048004150391,0.178281503673296,810.605712890625,-1.34921741485596,1,"y6","noloss",700.435180664063,6,"y",FALSE,NA,NA,60.8825340270996,1226.65832519531,-1.11983644261743,700.433419730706,FALSE,0,"1;0.367;0.089;0.017",NA,NA,NA,FALSE,3.8658834146521,1.39422249794006,700.435180664063,0.00270780074796804 +"1/3/2025 7:42:44 PM","223,600","Neat","20250102_Tulum_NeatK562_Seq6",4,"Q96S19","Q96S19",0,63.6798706054688,"ASGLLLER","ASGLLLER",223.048004150391,20.7292003631592,"directDIA™","_ASGLLLER_","_ASGLLLER_.2",5.31453478050592e-07,27.3843498229981,0.0221278072832618,0.0527596399188042,0.0940971374511719,0.03365508466959,0.36920057485501,"37376.1;48541.5;21174.5;16144.5","0.303;0.394;0.172;0.131",0.0197999998927116,2,"_ASGLLLER_.2",429.755798339844,0.245501451194286,223.048004150391,TRUE,TRUE,223.048004150391,0.178281503673296,810.605712890625,-1.34921741485596,1,"b4","noloss",329.181945800781,4,"b",TRUE,NA,NA,10.1999015808105,321.051788330078,NA,329.181145191612,FALSE,0.239527672529221,"1;0.19;0.01",NA,NA,NA,FALSE,4.56265750211836,NA,329.181945800781,0.00150194447456985 +"1/3/2025 7:42:44 PM","223,600","Neat","20250102_Tulum_NeatK562_Seq6",4,"Q96S19","Q96S19",0,63.6798706054688,"ASGLLLER","ASGLLLER",223.048004150391,20.7292003631592,"directDIA™","_ASGLLLER_","_ASGLLLER_.2",5.31453478050592e-07,27.3843498229981,0.0221278072832618,0.0527596399188042,0.0940971374511719,0.03365508466959,0.36920057485501,"37376.1;48541.5;21174.5;16144.5","0.303;0.394;0.172;0.131",0.00155035289935768,2,"_ASGLLLER_.2",429.755798339844,0.245501451194286,223.048004150391,TRUE,TRUE,223.048004150391,0.178281503673296,810.605712890625,-1.34921741485596,1,"y4","noloss",530.329650878906,4,"y",FALSE,NA,NA,74.4123764038086,1590.74377441406,-2.76138050861384,530.328308510964,FALSE,0.137946665287018,"1;0.285;0.049",NA,NA,NA,FALSE,4.1504421219112,-0.23017817735672,530.329650878906,0.00220110252150627 +"1/3/2025 7:42:44 PM","223,600","Neat","20250102_Tulum_NeatK562_Seq6",4,"Q96S19","Q96S19",0,63.6798706054688,"ASGLLLER","ASGLLLER",223.048004150391,20.7292003631592,"directDIA™","_ASGLLLER_","_ASGLLLER_.2",5.31453478050592e-07,27.3843498229981,0.0221278072832618,0.0527596399188042,0.0940971374511719,0.03365508466959,0.36920057485501,"37376.1;48541.5;21174.5;16144.5","0.303;0.394;0.172;0.131",0.138054385781288,2,"_ASGLLLER_.2",429.755798339844,0.245501451194286,223.048004150391,TRUE,TRUE,223.048004150391,0.178281503673296,810.605712890625,-1.34921741485596,1,"y7","noloss",787.467224121094,7,"y",TRUE,NA,NA,4.55880403518677,218.011917114258,NA,787.465508723855,FALSE,0.776300489902496,"1;0.41;0.111;0.023",NA,NA,NA,TRUE,4.1162145716657,NA,787.467224121094,0.00324138406263638 +"1/3/2025 7:42:44 PM","223,600","Neat","20250102_Tulum_NeatK562_Seq6",4,"Q96S19","Q96S19",0,63.6798706054688,"DTALLEDLGK","DTALLEDLGK",56.9880142211914,47.9610748291016,"directDIA™","_DTALLEDLGK_","_DTALLEDLGK_.2",3.49450890908105e-07,38.6110000610352,0.00939285527220335,0.0307314209640026,0.055816650390625,-0.142879188060761,0.521388640006383,"29026.7;12498.1;22502.4;10826.1","0.388;0.167;0.301;0.145",0.00365659547969699,2,"_DTALLEDLGK_.2",537.787475585938,0.322229474782944,56.9880142211914,TRUE,TRUE,56.9880142211914,0.10546827063505,256.721252441406,-1.47540998458862,1,"y6","noloss",674.371948242188,6,"y",FALSE,NA,NA,11.0308876037598,454.441497802734,-1.30131176165384,674.370216184116,FALSE,0.154904291033745,"1;0.355;0.082;0.016",NA,NA,NA,FALSE,3.85851238618186,1.2670933008194,674.371948242188,0.00260207251518607 +"1/3/2025 7:42:44 PM","223,600","Neat","20250102_Tulum_NeatK562_Seq6",4,"Q96S19","Q96S19",0,63.6798706054688,"DTALLEDLGK","DTALLEDLGK",56.9880142211914,47.9610748291016,"directDIA™","_DTALLEDLGK_","_DTALLEDLGK_.2",3.49450890908105e-07,38.6110000610352,0.00939285527220335,0.0307314209640026,0.055816650390625,-0.142879188060761,0.521388640006383,"29026.7;12498.1;22502.4;10826.1","0.388;0.167;0.301;0.145",0.00326130725443363,2,"_DTALLEDLGK_.2",537.787475585938,0.322229474782944,56.9880142211914,TRUE,TRUE,56.9880142211914,0.10546827063505,256.721252441406,-1.47540998458862,1,"y8","noloss",858.493103027344,8,"y",TRUE,NA,NA,32.1102638244629,1029.26037597656,0.385029603185157,858.491297341486,FALSE,0,"1;0.446;0.131;0.029",NA,NA,NA,FALSE,3.87754653893542,2.48834896087647,858.493103027344,0.00332884696034361 +"1/3/2025 7:42:44 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PM","223,600","Neat","20250102_Tulum_NeatK562_Seq6",4,"Q96S19","Q96S19",0,63.6798706054688,"DTALLEDLGK","DTALLEDLGK",56.9880142211914,47.9610748291016,"directDIA™","_DTALLEDLGK_","_DTALLEDLGK_.2",3.49450890908105e-07,38.6110000610352,0.00939285527220335,0.0307314209640026,0.055816650390625,-0.142879188060761,0.521388640006383,"29026.7;12498.1;22502.4;10826.1","0.388;0.167;0.301;0.145",0.128642469644547,2,"_DTALLEDLGK_.2",537.787475585938,0.322229474782944,56.9880142211914,TRUE,TRUE,56.9880142211914,0.10546827063505,256.721252441406,-1.47540998458862,1,"y4","noloss",432.245269775391,4,"y",TRUE,NA,NA,0.055816650390625,0.930320620536804,NA,432.244273586872,FALSE,0.130814611911774,"1;0.238;0.029",NA,NA,NA,FALSE,3.92260650027021,NA,432.245269775391,0.001695528104932 +"1/3/2025 7:42:44 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PM","223,600","Neat","20250102_Tulum_NeatK562_Seq6",4,"Q96S19","Q96S19",0,63.6798706054688,"AFPLAEWQPSDVDQR","AFPLAEWQPSDVDQR",70.3717269897461,70.179313659668,"directDIA™","_AFPLAEWQPSDVDQR_","_AFPLAEWQPSDVDQR_.2",1.53288497981106e-05,47.3298797607422,-0.0395206353903745,0.0419324487447739,0.0717124938964844,0.0400005877017975,0.397032471994559,"1;0.8;0.9;0.8;0.9","0.22;0.185;0.207;0.174;0.214",0.0348752364516258,2,"_AFPLAEWQPSDVDQR_.2",879.925903320313,0.256157769262791,70.3717269897461,TRUE,TRUE,70.3717269897461,NA,352.708160400391,NA,1,"y9","noloss",1130.5224609375,9,"y",FALSE,NA,NA,8.55949115753174,433.835876464844,NA,1130.52019554218,FALSE,0.635154485702515,"1;0.585;0.217;0.059",NA,NA,NA,TRUE,4.39364541257544,NA,1130.5224609375,0.00496711482431154 +"1/3/2025 7:42:44 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PM","223,600","Neat","20250102_Tulum_NeatK562_Seq6",4,"Q9UFW8","Q9UFW8",0,362.511474609375,"VTEFGGELHEDGGK","VTEFGGELHEDGGK",199.409942626953,3.26279950141907,"directDIA™","_VTEFGGELHEDGGK_","_VTEFGGELHEDGGK_.3",3.5124878550958e-07,20.2996807098389,-0.0049115317679771,0.0877530574798584,0.08135986328125,0.251217544078827,0.337548866868019,"98167.4;71244.2;35345;14774.6;12067.7","0.424;0.308;0.153;0.064;0.052",0.000775922206230462,3,"_VTEFGGELHEDGGK_.3",492.231811523438,0.307096186280251,199.409942626953,TRUE,TRUE,199.409942626953,-0.000777698139295674,2881.29541015625,-1.42596292495728,2,"y11","noloss",573.264709472656,11,"y",FALSE,NA,NA,106.325630187988,1701.96008300781,-1.08013770912141,573.263235777244,FALSE,0.201084062457085,"1;0.592;0.222;0.062",NA,NA,NA,FALSE,4.06515644656194,1.49057173728943,573.264709472656,0.00233041072929923 +"1/3/2025 7:42:44 PM","223,600","Neat","20250102_Tulum_NeatK562_Seq6",4,"Q9UFW8","Q9UFW8",0,362.511474609375,"VTEFGGELHEDGGK","VTEFGGELHEDGGK",199.409942626953,3.26279950141907,"directDIA™","_VTEFGGELHEDGGK_","_VTEFGGELHEDGGK_.3",3.5124878550958e-07,20.2996807098389,-0.0049115317679771,0.0877530574798584,0.08135986328125,0.251217544078827,0.337548866868019,"98167.4;71244.2;35345;14774.6;12067.7","0.424;0.308;0.153;0.064;0.052",0.0273490510880947,3,"_VTEFGGELHEDGGK_.3",492.231811523438,0.307096186280251,199.409942626953,TRUE,TRUE,199.409942626953,-0.000777698139295674,2881.29541015625,-1.42596292495728,2,"y12","noloss",637.786010742188,12,"y",TRUE,NA,NA,82.4298706054688,2001.1279296875,2.14259943301138,637.784325500609,FALSE,0,"1;0.66;0.27;0.082",NA,NA,NA,FALSE,3.88113222277842,4.78492450714111,637.786010742188,0.0024753318375288 +"1/3/2025 7:42:44 PM","223,600","Neat","20250102_Tulum_NeatK562_Seq6",4,"Q9UFW8","Q9UFW8",0,362.511474609375,"VTEFGGELHEDGGK","VTEFGGELHEDGGK",199.409942626953,3.26279950141907,"directDIA™","_VTEFGGELHEDGGK_","_VTEFGGELHEDGGK_.3",3.5124878550958e-07,20.2996807098389,-0.0049115317679771,0.0877530574798584,0.08135986328125,0.251217544078827,0.337548866868019,"98167.4;71244.2;35345;14774.6;12067.7","0.424;0.308;0.153;0.064;0.052",0.0184987857937813,3,"_VTEFGGELHEDGGK_.3",492.231811523438,0.307096186280251,199.409942626953,TRUE,TRUE,199.409942626953,-0.000777698139295674,2881.29541015625,-1.42596292495728,1,"y10","noloss",998.453735351563,10,"y",FALSE,NA,NA,17.2915687561035,370.669403076172,-2.45058110901978,998.451471670718,FALSE,0.161090761423111,"1;0.517;0.173;0.043",NA,NA,NA,FALSE,4.08978817398347,-0.183389037847519,998.453735351563,0.00408346427911044 +"1/3/2025 7:42:44 PM","223,600","Neat","20250102_Tulum_NeatK562_Seq6",4,"Q9UFW8","Q9UFW8",0,362.511474609375,"VTEFGGELHEDGGK","VTEFGGELHEDGGK",199.409942626953,3.26279950141907,"directDIA™","_VTEFGGELHEDGGK_","_VTEFGGELHEDGGK_.3",3.5124878550958e-07,20.2996807098389,-0.0049115317679771,0.0877530574798584,0.08135986328125,0.251217544078827,0.337548866868019,"98167.4;71244.2;35345;14774.6;12067.7","0.424;0.308;0.153;0.064;0.052",0.0051687378436327,3,"_VTEFGGELHEDGGK_.3",492.231811523438,0.307096186280251,199.409942626953,TRUE,TRUE,199.409942626953,-0.000777698139295674,2881.29541015625,-1.42596292495728,2,"y12","H2O",628.78076171875,12,"y",TRUE,NA,NA,89.6402816772461,3051.24560546875,0.633157540181893,628.779084639612,FALSE,0.23770497739315,"1;0.65;0.263;0.079",NA,NA,NA,FALSE,3.90066428555155,3.30034804344177,628.78076171875,0.00245266266067823 +"1/3/2025 7:42:44 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PM","223,600","Neat","20250102_Tulum_NeatK562_Seq6",4,"Q9UFW8","Q9UFW8",0,362.511474609375,"VTEFGGELHEDGGK","VTEFGGELHEDGGK",199.409942626953,3.26279950141907,"directDIA™","_VTEFGGELHEDGGK_","_VTEFGGELHEDGGK_.3",3.5124878550958e-07,20.2996807098389,-0.0049115317679771,0.0877530574798584,0.08135986328125,0.251217544078827,0.337548866868019,"98167.4;71244.2;35345;14774.6;12067.7","0.424;0.308;0.153;0.064;0.052",0.00114298250991851,3,"_VTEFGGELHEDGGK_.3",492.231811523438,0.307096186280251,199.409942626953,TRUE,TRUE,199.409942626953,-0.000777698139295674,2881.29541015625,-1.42596292495728,2,"y13","noloss",688.309875488281,13,"y",FALSE,NA,NA,75.7927474975586,1620.75402832031,0.544034181833432,688.308113720917,FALSE,0.406229823827744,"1;0.713;0.31;0.1;0.026",NA,NA,NA,TRUE,3.86252365673679,3.10358834266663,688.309875488281,0.00265861317723904 +"1/3/2025 7:42:44 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PM","223,400","1to2","20250102_Tulum_1to2K562_Seq7",3,"Q9UFW8","Q9UFW8",0,137.859191894531,"MCLEANIPLEK","MCLEANIPLEK",56.076416015625,48.6897315979004,"directDIA™","_MC[Carbamidomethyl (C)]LEANIPLEK_","_MC[Carbamidomethyl (C)]LEANIPLEK_.2",1.17457418257502e-10,39.1659355163574,0.0679798409726189,0.0164611730724573,0.0397834777832031,0.17482040822506,0.390224744876226,"14629.7;9874.4;0.5;1;0.7","0.597;0.403;0;0;0",0.00285335583612323,2,"_MC[Carbamidomethyl (C)]LEANIPLEK_.2",659.330688476563,0.219036623835564,56.076416015625,TRUE,TRUE,56.076416015625,NA,866.489624023438,NA,1,"y4","noloss",486.292236328125,4,"y",FALSE,NA,NA,16.5504875183105,750.123596191406,-0.321020140289681,486.290951068524,FALSE,0,"1;0.264;0.04",NA,NA,NA,FALSE,4.60634710588547,2.32195854187012,486.292236328125,0.00224003083542463 +"1/3/2025 9:03:40 PM","223,400","1to2","20250102_Tulum_1to2K562_Seq7",3,"Q9UFW8","Q9UFW8",0,137.859191894531,"MCLEANIPLEK","MCLEANIPLEK",56.076416015625,48.6897315979004,"directDIA™","_MC[Carbamidomethyl (C)]LEANIPLEK_","_MC[Carbamidomethyl (C)]LEANIPLEK_.2",1.17457418257502e-10,39.1659355163574,0.0679798409726189,0.0164611730724573,0.0397834777832031,0.17482040822506,0.390224744876226,"14629.7;9874.4;0.5;1;0.7","0.597;0.403;0;0;0",0.132109314203262,2,"_MC[Carbamidomethyl (C)]LEANIPLEK_.2",659.330688476563,0.219036623835564,56.076416015625,TRUE,TRUE,56.076416015625,NA,866.489624023438,NA,1,"y7","noloss",784.456359863281,7,"y",TRUE,NA,NA,1.33932077884674,158.052703857422,NA,784.454576703839,FALSE,0.474329054355621,"1;0.409;0.11;0.023",NA,NA,NA,TRUE,4.56362235343805,NA,784.456359863281,0.00357996257916872 +"1/3/2025 9:03:40 PM","223,400","1to2","20250102_Tulum_1to2K562_Seq7",3,"Q9UFW8","Q9UFW8",0,137.859191894531,"MCLEANIPLEK","MCLEANIPLEK",56.076416015625,48.6897315979004,"directDIA™","_MC[Carbamidomethyl (C)]LEANIPLEK_","_MC[Carbamidomethyl (C)]LEANIPLEK_.2",1.17457418257502e-10,39.1659355163574,0.0679798409726189,0.0164611730724573,0.0397834777832031,0.17482040822506,0.390224744876226,"14629.7;9874.4;0.5;1;0.7","0.597;0.403;0;0;0",0.118925295770168,2,"_MC[Carbamidomethyl (C)]LEANIPLEK_.2",659.330688476563,0.219036623835564,56.076416015625,TRUE,TRUE,56.076416015625,NA,866.489624023438,NA,1,"b3","noloss",405.162475585938,3,"b",TRUE,NA,NA,0.0397834777832031,0.824135780334473,NA,405.161491563042,FALSE,0.414459496736527,"1;0.226;0.024",NA,NA,NA,TRUE,4.42634572031978,NA,405.162475585938,0.00179338918984398 +"1/3/2025 9:03:40 PM","223,400","1to2","20250102_Tulum_1to2K562_Seq7",3,"Q9UFW8","Q9UFW8",0,137.859191894531,"MCLEANIPLEK","MCLEANIPLEK",56.076416015625,48.6897315979004,"directDIA™","_MC[Carbamidomethyl 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(C)]LEANIPLEK_.2",1.17457418257502e-10,39.1659355163574,0.0679798409726189,0.0164611730724573,0.0397834777832031,0.17482040822506,0.390224744876226,"14629.7;9874.4;0.5;1;0.7","0.597;0.403;0;0;0",0.178793340921402,2,"_MC[Carbamidomethyl (C)]LEANIPLEK_.2",659.330688476563,0.219036623835564,56.076416015625,TRUE,TRUE,56.076416015625,NA,866.489624023438,NA,1,"y5","noloss",599.376281738281,5,"y",TRUE,NA,NA,0.0397834777832031,0.534369587898254,NA,599.374672900278,FALSE,0.145825698971748,"1;0.318;0.065",NA,NA,NA,FALSE,4.42924972158691,NA,599.376281738281,0.00265478722901508 +"1/3/2025 10:24:36 PM","224,200","Neat","20250102_Tulum_NeatK562_Seq8",5,"Q96DR4","Q96DR4",0,NA,"MEGLSDVASFATK","MEGLSDVASFATK",NA,88.646858215332,"directDIA™","_[Acetyl (Protein N-term)]MEGLSDVASFATK_","_[Acetyl (Protein 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PM","224,200","Neat","20250102_Tulum_NeatK562_Seq8",5,"Q96S19","Q96S19",0,47.9277954101563,"ASGLLLER","ASGLLLER",166.643051147461,20.7292003631592,"directDIA™","_ASGLLLER_","_ASGLLLER_.2",1.97063453754153e-20,27.6437702178955,0.0289156432485775,0.105697795748711,0.0817089080810547,-0.284484356641769,0.365788305799166,"34723.7;63681.5;17693.1;9688.2","0.276;0.506;0.141;0.077",0.000390415429137647,2,"_ASGLLLER_.2",429.755798339844,0.157109631970525,166.643051147461,TRUE,TRUE,166.643051147461,0.207376655023391,630.858520507813,-1.06517159938812,1,"y3","noloss",417.24560546875,3,"y",FALSE,NA,NA,85.9395599365234,1644.62268066406,1.81375334552649,417.244500675182,FALSE,0.433812171220779,"1;0.231;0.026",NA,NA,NA,TRUE,4.34035894474561,4.4615740776062,417.24560546875,0.00181099569585209 +"1/3/2025 10:24:36 PM","224,200","Neat","20250102_Tulum_NeatK562_Seq8",5,"Q96S19","Q96S19",0,47.9277954101563,"ASGLLLER","ASGLLLER",166.643051147461,20.7292003631592,"directDIA™","_ASGLLLER_","_ASGLLLER_.2",1.97063453754153e-20,27.6437702178955,0.0289156432485775,0.105697795748711,0.0817089080810547,-0.284484356641769,0.365788305799166,"34723.7;63681.5;17693.1;9688.2","0.276;0.506;0.141;0.077",0.0859322622418404,2,"_ASGLLLER_.2",429.755798339844,0.157109631970525,166.643051147461,TRUE,TRUE,166.643051147461,0.207376655023391,630.858520507813,-1.06517159938812,1,"y6","noloss",700.435180664063,6,"y",FALSE,NA,NA,14.9749116897583,741.591552734375,NA,700.43334353853,FALSE,0.746996819972992,"1;0.367;0.089;0.017",NA,NA,NA,TRUE,3.75075198979084,NA,700.435180664063,0.00262715864759524 +"1/3/2025 10:24:36 PM","224,200","Neat","20250102_Tulum_NeatK562_Seq8",5,"Q96S19","Q96S19",0,47.9277954101563,"ASGLLLER","ASGLLLER",166.643051147461,20.7292003631592,"directDIA™","_ASGLLLER_","_ASGLLLER_.2",1.97063453754153e-20,27.6437702178955,0.0289156432485775,0.105697795748711,0.0817089080810547,-0.284484356641769,0.365788305799166,"34723.7;63681.5;17693.1;9688.2","0.276;0.506;0.141;0.077",0.0400143228471279,2,"_ASGLLLER_.2",429.755798339844,0.157109631970525,166.643051147461,TRUE,TRUE,166.643051147461,0.207376655023391,630.858520507813,-1.06517159938812,1,"b4","noloss",329.181945800781,4,"b",TRUE,NA,NA,6.35036659240723,461.183563232422,NA,329.181048738718,FALSE,0.856614351272583,"1;0.19;0.01",NA,NA,NA,TRUE,4.74486614444042,NA,329.181945800781,0.00156192426999115 +"1/3/2025 10:24:36 PM","224,200","Neat","20250102_Tulum_NeatK562_Seq8",5,"Q96S19","Q96S19",0,47.9277954101563,"ASGLLLER","ASGLLLER",166.643051147461,20.7292003631592,"directDIA™","_ASGLLLER_","_ASGLLLER_.2",1.97063453754153e-20,27.6437702178955,0.0289156432485775,0.105697795748711,0.0817089080810547,-0.284484356641769,0.365788305799166,"34723.7;63681.5;17693.1;9688.2","0.276;0.506;0.141;0.077",0.00342539721168578,2,"_ASGLLLER_.2",429.755798339844,0.157109631970525,166.643051147461,TRUE,TRUE,166.643051147461,0.207376655023391,630.858520507813,-1.06517159938812,1,"y4","noloss",530.329650878906,4,"y",FALSE,NA,NA,65.7285766601563,1295.87280273438,-0.367447723167689,530.328174272761,FALSE,0,"1;0.285;0.049",NA,NA,NA,FALSE,4.30017240517294,2.41687083244324,530.329650878906,0.00228050893035447 +"1/3/2025 10:24:36 PM","224,200","Neat","20250102_Tulum_NeatK562_Seq8",5,"Q96S19","Q96S19",0,47.9277954101563,"ASGLLLER","ASGLLLER",166.643051147461,20.7292003631592,"directDIA™","_ASGLLLER_","_ASGLLLER_.2",1.97063453754153e-20,27.6437702178955,0.0289156432485775,0.105697795748711,0.0817089080810547,-0.284484356641769,0.365788305799166,"34723.7;63681.5;17693.1;9688.2","0.276;0.506;0.141;0.077",0.0284780971705914,2,"_ASGLLLER_.2",429.755798339844,0.157109631970525,166.643051147461,TRUE,TRUE,166.643051147461,0.207376655023391,630.858520507813,-1.06517159938812,1,"y7","noloss",787.467224121094,7,"y",TRUE,NA,NA,7.85867691040039,337.111633300781,-1.45263051328628,787.465286767985,FALSE,0.433812171220779,"1;0.41;0.111;0.023",NA,NA,NA,TRUE,3.76375776486334,1.00760638713837,787.467224121094,0.00296383587936115 +"1/3/2025 10:24:36 PM","224,200","Neat","20250102_Tulum_NeatK562_Seq8",5,"Q96S19","Q96S19",0,47.9277954101563,"DTALLEDLGK","DTALLEDLGK",63.6018218994141,47.9610748291016,"directDIA™","_DTALLEDLGK_","_DTALLEDLGK_.2",3.34347735249391e-26,38.852912902832,0.05745001180793,0.0421238429844379,0.056671142578125,0.261679917573929,0.538631622989973,"26967.8;20984.2;20684.9;0.9","0.393;0.306;0.301;0",0.00125900178682059,2,"_DTALLEDLGK_.2",537.787475585938,0.457664433121681,63.6018218994141,TRUE,TRUE,63.6018218994141,-0.0904647957363843,472.204742431641,-1.02143776416779,1,"y6","noloss",674.371948242188,6,"y",FALSE,NA,NA,26.2378158569336,723.978515625,0.927448444355732,674.370071244289,FALSE,0.321535170078278,"1;0.355;0.082;0.016",NA,NA,NA,TRUE,3.68102998128166,3.710773229599,674.371948242188,0.00248238336001481 +"1/3/2025 10:24:36 PM","224,200","Neat","20250102_Tulum_NeatK562_Seq8",5,"Q96S19","Q96S19",0,47.9277954101563,"DTALLEDLGK","DTALLEDLGK",63.6018218994141,47.9610748291016,"directDIA™","_DTALLEDLGK_","_DTALLEDLGK_.2",3.34347735249391e-26,38.852912902832,0.05745001180793,0.0421238429844379,0.056671142578125,0.261679917573929,0.538631622989973,"26967.8;20984.2;20684.9;0.9","0.393;0.306;0.301;0",0.00226240255869925,2,"_DTALLEDLGK_.2",537.787475585938,0.457664433121681,63.6018218994141,TRUE,TRUE,63.6018218994141,-0.0904647957363843,472.204742431641,-1.02143776416779,1,"y8","noloss",858.493103027344,8,"y",TRUE,NA,NA,26.46311378479,1198.44812011719,NA,858.491061980916,FALSE,0,"1;0.446;0.131;0.029",NA,NA,NA,FALSE,3.75142018258398,NA,858.493103027344,0.00322056835330593 +"1/3/2025 10:24:36 PM","224,200","Neat","20250102_Tulum_NeatK562_Seq8",5,"Q96S19","Q96S19",0,47.9277954101563,"DTALLEDLGK","DTALLEDLGK",63.6018218994141,47.9610748291016,"directDIA™","_DTALLEDLGK_","_DTALLEDLGK_.2",3.34347735249391e-26,38.852912902832,0.05745001180793,0.0421238429844379,0.056671142578125,0.261679917573929,0.538631622989973,"26967.8;20984.2;20684.9;0.9","0.393;0.306;0.301;0",0.00528151914477348,2,"_DTALLEDLGK_.2",537.787475585938,0.457664433121681,63.6018218994141,TRUE,TRUE,63.6018218994141,-0.0904647957363843,472.204742431641,-1.02143776416779,1,"b4","noloss",401.203063964844,4,"b",TRUE,NA,NA,17.5580291748047,879.480346679688,NA,401.201986921101,FALSE,0.509027540683746,"1;0.224;0.023",NA,NA,NA,TRUE,4.32641444401395,NA,401.203063964844,0.00173577073092015 +"1/3/2025 10:24:36 PM","224,200","Neat","20250102_Tulum_NeatK562_Seq8",5,"Q96S19","Q96S19",0,47.9277954101563,"DTALLEDLGK","DTALLEDLGK",63.6018218994141,47.9610748291016,"directDIA™","_DTALLEDLGK_","_DTALLEDLGK_.2",3.34347735249391e-26,38.852912902832,0.05745001180793,0.0421238429844379,0.056671142578125,0.261679917573929,0.538631622989973,"26967.8;20984.2;20684.9;0.9","0.393;0.306;0.301;0",0.00477055599913001,2,"_DTALLEDLGK_.2",537.787475585938,0.457664433121681,63.6018218994141,TRUE,TRUE,63.6018218994141,-0.0904647957363843,472.204742431641,-1.02143776416779,1,"y5","noloss",561.287841796875,5,"y",FALSE,NA,NA,26.0194282531738,921.86474609375,2.40876443832353,561.286264115842,FALSE,0.22683584690094,"1;0.3;0.056",NA,NA,NA,FALSE,4.09281881893282,5.21958112716675,561.287841796875,0.00229724944174444 +"1/3/2025 10:24:36 PM","224,200","Neat","20250102_Tulum_NeatK562_Seq8",5,"Q96S19","Q96S19",0,47.9277954101563,"DTALLEDLGK","DTALLEDLGK",63.6018218994141,47.9610748291016,"directDIA™","_DTALLEDLGK_","_DTALLEDLGK_.2",3.34347735249391e-26,38.852912902832,0.05745001180793,0.0421238429844379,0.056671142578125,0.261679917573929,0.538631622989973,"26967.8;20984.2;20684.9;0.9","0.393;0.306;0.301;0",0.00202855933457613,2,"_DTALLEDLGK_.2",537.787475585938,0.457664433121681,63.6018218994141,TRUE,TRUE,63.6018218994141,-0.0904647957363843,472.204742431641,-1.02143776416779,1,"y7","noloss",787.455993652344,7,"y",FALSE,NA,NA,11.3445768356323,634.590698242188,NA,787.454040474179,FALSE,0.509027540683746,"1;0.41;0.111;0.023",NA,NA,NA,TRUE,3.76375998978989,NA,787.455993652344,0.00296379536262894 +"1/3/2025 10:24:36 PM","224,200","Neat","20250102_Tulum_NeatK562_Seq8",5,"Q96S19","Q96S19",0,47.9277954101563,"DTALLEDLGK","DTALLEDLGK",63.6018218994141,47.9610748291016,"directDIA™","_DTALLEDLGK_","_DTALLEDLGK_.2",3.34347735249391e-26,38.852912902832,0.05745001180793,0.0421238429844379,0.056671142578125,0.261679917573929,0.538631622989973,"26967.8;20984.2;20684.9;0.9","0.393;0.306;0.301;0",0.0646295994520187,2,"_DTALLEDLGK_.2",537.787475585938,0.457664433121681,63.6018218994141,TRUE,TRUE,63.6018218994141,-0.0904647957363843,472.204742431641,-1.02143776416779,1,"y4","noloss",432.245269775391,4,"y",TRUE,NA,NA,9.43253803253174,289.235198974609,0.0546059061510584,432.24410319288,FALSE,0.829232335090637,"1;0.238;0.029",NA,NA,NA,TRUE,4.35246061539309,2.75349593162537,432.245269775391,0.00188133051288735 +"1/3/2025 10:24:36 PM","224,200","Neat","20250102_Tulum_NeatK562_Seq8",5,"Q96S19","Q96S19",0,47.9277954101563,"AFPLAEWQPSDVDQR","AFPLAEWQPSDVDQR",12.5045385360718,70.179313659668,"directDIA™","_AFPLAEWQPSDVDQR_","_AFPLAEWQPSDVDQR_.2",4.88181408920456e-11,47.5314292907715,-0.0429625692492053,0.0586320199072361,0.0444488525390625,-0.0339113250374794,0.363518536090851,"0.7;20817.1;0.9;0.9;0.9","0;1;0;0;0",0.00128269183915108,2,"_AFPLAEWQPSDVDQR_.2",879.925903320313,0.197201821208,12.5045385360718,TRUE,TRUE,12.5045385360718,NA,412.255126953125,NA,2,"y13","noloss",770.873168945313,13,"y",FALSE,NA,NA,0.53624027967453,0.362477540969849,NA,770.871333974951,FALSE,0.568626821041107,"1;0.8;0.382;0.135;0.039",NA,NA,NA,TRUE,3.76711602000958,NA,770.873168945313,0.00290396866412944 +"1/3/2025 10:24:36 PM","224,200","Neat","20250102_Tulum_NeatK562_Seq8",5,"Q96S19","Q96S19",0,47.9277954101563,"AFPLAEWQPSDVDQR","AFPLAEWQPSDVDQR",12.5045385360718,70.179313659668,"directDIA™","_AFPLAEWQPSDVDQR_","_AFPLAEWQPSDVDQR_.2",4.88181408920456e-11,47.5314292907715,-0.0429625692492053,0.0586320199072361,0.0444488525390625,-0.0339113250374794,0.363518536090851,"0.7;20817.1;0.9;0.9;0.9","0;1;0;0;0",0.00277138175442815,2,"_AFPLAEWQPSDVDQR_.2",879.925903320313,0.197201821208,12.5045385360718,TRUE,TRUE,12.5045385360718,NA,412.255126953125,NA,1,"y7","noloss",816.384643554688,7,"y",TRUE,NA,NA,30.9095363616943,1325.88830566406,2.36213652504593,816.382787782595,FALSE,0.441149681806564,"1;0.425;0.119;0.025",NA,NA,NA,TRUE,3.75409208067827,4.63529014587402,816.384643554688,0.00306478312515601 +"1/3/2025 10:24:36 PM","224,200","Neat","20250102_Tulum_NeatK562_Seq8",5,"Q96S19","Q96S19",0,47.9277954101563,"AFPLAEWQPSDVDQR","AFPLAEWQPSDVDQR",12.5045385360718,70.179313659668,"directDIA™","_AFPLAEWQPSDVDQR_","_AFPLAEWQPSDVDQR_.2",4.88181408920456e-11,47.5314292907715,-0.0429625692492053,0.0586320199072361,0.0444488525390625,-0.0339113250374794,0.363518536090851,"0.7;20817.1;0.9;0.9;0.9","0;1;0;0;0",0.672787249088287,2,"_AFPLAEWQPSDVDQR_.2",879.925903320313,0.197201821208,12.5045385360718,TRUE,TRUE,12.5045385360718,NA,412.255126953125,NA,1,"y9","noloss",1130.5224609375,9,"y",FALSE,NA,NA,11.923849105835,652.830871582031,3.50565787279645,1130.51995442694,FALSE,0.472320556640625,"1;0.585;0.217;0.059",NA,NA,NA,TRUE,4.19525274809978,5.72277593612671,1130.5224609375,0.00474282746103657 +"1/3/2025 10:24:36 PM","224,200","Neat","20250102_Tulum_NeatK562_Seq8",5,"Q96S19","Q96S19",0,47.9277954101563,"AFPLAEWQPSDVDQR","AFPLAEWQPSDVDQR",12.5045385360718,70.179313659668,"directDIA™","_AFPLAEWQPSDVDQR_","_AFPLAEWQPSDVDQR_.2",4.88181408920456e-11,47.5314292907715,-0.0429625692492053,0.0586320199072361,0.0444488525390625,-0.0339113250374794,0.363518536090851,"0.7;20817.1;0.9;0.9;0.9","0;1;0;0;0",0.00411475542932749,2,"_AFPLAEWQPSDVDQR_.2",879.925903320313,0.197201821208,12.5045385360718,TRUE,TRUE,12.5045385360718,NA,412.255126953125,NA,1,"y8","noloss",944.443176269531,8,"y",TRUE,NA,NA,7.49640893936157,380.668701171875,NA,944.44094113477,FALSE,0.568626821041107,"1;0.489;0.156;0.037",NA,NA,NA,TRUE,4.03278932043385,NA,944.443176269531,0.00380874035501639 +"1/3/2025 10:24:36 PM","224,200","Neat","20250102_Tulum_NeatK562_Seq8",5,"Q96S19","Q96S19",0,47.9277954101563,"AFPLAEWQPSDVDQR","AFPLAEWQPSDVDQR",12.5045385360718,70.179313659668,"directDIA™","_AFPLAEWQPSDVDQR_","_AFPLAEWQPSDVDQR_.2",4.88181408920456e-11,47.5314292907715,-0.0429625692492053,0.0586320199072361,0.0444488525390625,-0.0339113250374794,0.363518536090851,"0.7;20817.1;0.9;0.9;0.9","0;1;0;0;0",0.0956824868917465,2,"_AFPLAEWQPSDVDQR_.2",879.925903320313,0.197201821208,12.5045385360718,TRUE,TRUE,12.5045385360718,NA,412.255126953125,NA,1,"y10","noloss",1259.56506347656,10,"y",FALSE,NA,NA,0.0444488525390625,0.738949179649353,NA,1259.56256048234,FALSE,0,"1;0.652;0.264;0.079",NA,NA,NA,FALSE,4.25137936428818,NA,1259.56506347656,0.00535488891884259 +"1/3/2025 10:24:36 PM","224,200","Neat","20250102_Tulum_NeatK562_Seq8",5,"Q96S19","Q96S19",0,47.9277954101563,"AFPLAEWQPSDVDQR","AFPLAEWQPSDVDQR",12.5045385360718,70.179313659668,"directDIA™","_AFPLAEWQPSDVDQR_","_AFPLAEWQPSDVDQR_.2",4.88181408920456e-11,47.5314292907715,-0.0429625692492053,0.0586320199072361,0.0444488525390625,-0.0339113250374794,0.363518536090851,"0.7;20817.1;0.9;0.9;0.9","0;1;0;0;0",0.0713751688599587,2,"_AFPLAEWQPSDVDQR_.2",879.925903320313,0.197201821208,12.5045385360718,TRUE,TRUE,12.5045385360718,NA,412.255126953125,NA,1,"y11","noloss",1330.60217285156,11,"y",TRUE,NA,NA,0.0444488525390625,0.77858179807663,NA,1330.59978739203,FALSE,0.441149681806564,"1;0.689;0.292;0.091;0.023",NA,NA,NA,TRUE,4.29923475950676,NA,1330.60217285156,0.00572057111259865 +"1/3/2025 10:24:36 PM","224,200","Neat","20250102_Tulum_NeatK562_Seq8",5,"Q96S19","Q96S19",0,47.9277954101563,"VLEVASGSGQHAAHFAR","VLEVASGSGQHAAHFAR",32.2537727355957,1.09695625305176,"directDIA™","_VLEVASGSGQHAAHFAR_","_VLEVASGSGQHAAHFAR_.4",9.65329201687496e-08,19.5662746429443,-0.089666353451193,0.0578675754368305,0.0363025665283203,-0.135329782962799,0.278481058776379,"24237.8;41986.8;15477.9;0.9;0.8","0.297;0.514;0.189;0;0",0.00142736698035151,4,"_VLEVASGSGQHAAHFAR_.4",434.976135253906,0.109403191506863,32.2537727355957,TRUE,TRUE,32.2537727355957,1.53592611286324,565.022888183594,0.491114407777786,2,"y13","noloss",648.813232421875,13,"y",FALSE,NA,NA,12.0242137908936,436.464691162109,-2.46866162994229,648.811325550471,FALSE,0,"1;0.671;0.279;0.085;0.021",NA,NA,NA,FALSE,3.60077027604271,0.470359981060028,648.813232421875,0.00233622740200788 +"1/3/2025 10:24:36 PM","224,200","Neat","20250102_Tulum_NeatK562_Seq8",5,"Q96S19","Q96S19",0,47.9277954101563,"VLEVASGSGQHAAHFAR","VLEVASGSGQHAAHFAR",32.2537727355957,1.09695625305176,"directDIA™","_VLEVASGSGQHAAHFAR_","_VLEVASGSGQHAAHFAR_.4",9.65329201687496e-08,19.5662746429443,-0.089666353451193,0.0578675754368305,0.0363025665283203,-0.135329782962799,0.278481058776379,"24237.8;41986.8;15477.9;0.9;0.8","0.297;0.514;0.189;0;0",0.0355626381933689,4,"_VLEVASGSGQHAAHFAR_.4",434.976135253906,0.109403191506863,32.2537727355957,TRUE,TRUE,32.2537727355957,1.53592611286324,565.022888183594,0.491114407777786,2,"y12","noloss",613.294677734375,12,"y",TRUE,NA,NA,11.869854927063,896.914367675781,NA,613.292880120771,FALSE,0.626438140869141,"1;0.634;0.251;0.074",NA,NA,NA,TRUE,3.68968101763526,NA,613.294677734375,0.00226286173065326 +"1/3/2025 10:24:36 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PM","224,200","Neat","20250102_Tulum_NeatK562_Seq8",5,"Q96S19","Q96S19",0,47.9277954101563,"VLEVASGSGQHAAHFAR","VLEVASGSGQHAAHFAR",32.2537727355957,1.09695625305176,"directDIA™","_VLEVASGSGQHAAHFAR_","_VLEVASGSGQHAAHFAR_.4",9.65329201687496e-08,19.5662746429443,-0.089666353451193,0.0578675754368305,0.0363025665283203,-0.135329782962799,0.278481058776379,"24237.8;41986.8;15477.9;0.9;0.8","0.297;0.514;0.189;0;0",0.120871894061565,4,"_VLEVASGSGQHAAHFAR_.4",434.976135253906,0.109403191506863,32.2537727355957,TRUE,TRUE,32.2537727355957,1.53592611286324,565.022888183594,0.491114407777786,1,"y6","noloss",672.357604980469,6,"y",FALSE,NA,NA,0.0363025665283203,0.402022063732147,NA,672.355665840561,FALSE,0.334773600101471,"1;0.354;0.082;0.016",NA,NA,NA,TRUE,3.67492602536499,NA,672.357604980469,0.0024708644608948 +"1/3/2025 10:24:36 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PM","224,200","Neat","20250102_Tulum_NeatK562_Seq8",5,"Q96S19","Q96S19",0,47.9277954101563,"VLEVASGSGQHAAHFAR","VLEVASGSGQHAAHFAR",32.2537727355957,1.09695625305176,"directDIA™","_VLEVASGSGQHAAHFAR_","_VLEVASGSGQHAAHFAR_.4",9.65329201687496e-08,19.5662746429443,-0.089666353451193,0.0578675754368305,0.0363025665283203,-0.135329782962799,0.278481058776379,"24237.8;41986.8;15477.9;0.9;0.8","0.297;0.514;0.189;0;0",0.0850451290607452,4,"_VLEVASGSGQHAAHFAR_.4",434.976135253906,0.109403191506863,32.2537727355957,TRUE,TRUE,32.2537727355957,1.53592611286324,565.022888183594,0.491114407777786,1,"y5","noloss",601.320495605469,5,"y",TRUE,NA,NA,0.0363025665283203,0.518589496612549,NA,601.318739916659,FALSE,0.405918657779694,"1;0.319;0.065",NA,NA,NA,TRUE,3.72281508099457,NA,601.320495605469,0.00223860500955117 +"1/3/2025 10:24:36 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PM","224,200","Neat","20250102_Tulum_NeatK562_Seq8",5,"Q9UFW8","Q9UFW8",0,386.592895507813,"VSVIQDFVK","VSVIQDFVK",386.592895507813,52.5564918518067,"directDIA™","_VSVIQDFVK_","_VSVIQDFVK_.2",3.59027304257078e-17,40.7410125732422,0.0447571466954884,0.0791062042117119,0.116554260253906,0.346961617469788,0.577441578110059,"114569.7;69248;22216.3;1","0.556;0.336;0.108;0",0.00138405489269644,2,"_VSVIQDFVK_.2",517.797668457031,0.536978355050087,386.592895507813,TRUE,TRUE,386.592895507813,0.154406432567453,397.512725830078,-0.589372634887695,1,"y7","noloss",848.487609863281,7,"y",FALSE,NA,NA,126.492362976074,2047.65307617188,1.14810691225159,848.485654327941,FALSE,0,"1;0.441;0.128;0.028",NA,NA,NA,FALSE,3.73983755426881,3.45283484458923,848.487609863281,0.00317320582769848 +"1/3/2025 10:24:36 PM","224,200","Neat","20250102_Tulum_NeatK562_Seq8",5,"Q9UFW8","Q9UFW8",0,386.592895507813,"VSVIQDFVK","VSVIQDFVK",386.592895507813,52.5564918518067,"directDIA™","_VSVIQDFVK_","_VSVIQDFVK_.2",3.59027304257078e-17,40.7410125732422,0.0447571466954884,0.0791062042117119,0.116554260253906,0.346961617469788,0.577441578110059,"114569.7;69248;22216.3;1","0.556;0.336;0.108;0",0.000740340037737042,2,"_VSVIQDFVK_.2",517.797668457031,0.536978355050087,386.592895507813,TRUE,TRUE,386.592895507813,0.154406432567453,397.512725830078,-0.589372634887695,1,"y5","noloss",636.335144042969,5,"y",TRUE,NA,NA,144.602890014648,1913.04052734375,1.6324360285637,636.333375199224,FALSE,0,"1;0.336;0.073",NA,NA,NA,FALSE,3.62943335530906,4.4121675491333,636.335144042969,0.00230953599694495 +"1/3/2025 10:24:36 PM","224,200","Neat","20250102_Tulum_NeatK562_Seq8",5,"Q9UFW8","Q9UFW8",0,386.592895507813,"VSVIQDFVK","VSVIQDFVK",386.592895507813,52.5564918518067,"directDIA™","_VSVIQDFVK_","_VSVIQDFVK_.2",3.59027304257078e-17,40.7410125732422,0.0447571466954884,0.0791062042117119,0.116554260253906,0.346961617469788,0.577441578110059,"114569.7;69248;22216.3;1","0.556;0.336;0.108;0",0.1165531873703,2,"_VSVIQDFVK_.2",517.797668457031,0.536978355050087,386.592895507813,TRUE,TRUE,386.592895507813,0.154406432567453,397.512725830078,-0.589372634887695,2,"y7","noloss",424.747467041016,7,"y",TRUE,NA,NA,6.59541130065918,331.499237060547,NA,424.746367297364,FALSE,0.666666686534882,"1;0.441;0.128;0.028",NA,NA,NA,TRUE,4.34651825793017,NA,424.747467041016,0.00184617262050337 +"1/3/2025 10:24:36 PM","224,200","Neat","20250102_Tulum_NeatK562_Seq8",5,"Q9UFW8","Q9UFW8",0,386.592895507813,"TALYVTPLDR","TALYVTPLDR",505.063934326172,38.7000007629395,"directDIA™","_TALYVTPLDR_","_TALYVTPLDR_.2",1.24727706805753e-11,35.0436134338379,0.0170265393146707,0.0873914211988449,0.133346557617188,0.385091572999954,0.554748569925626,"92139.5;44267.2;24771.1;22531.6","0.502;0.241;0.135;0.123",0.0017694178968668,2,"_TALYVTPLDR_.2",574.819152832031,0.454694718122482,505.063934326172,TRUE,TRUE,505.063934326172,-0.0795304615648228,329.787902832031,-0.849451959133148,1,"y7","noloss",863.462158203125,7,"y",FALSE,NA,NA,112.060371398926,1901.13757324219,NA,863.460066125165,FALSE,0.108655020594597,"1;0.448;0.132;0.029",NA,NA,NA,FALSE,3.76445156723307,NA,863.462158203125,0.00325046147469421 +"1/3/2025 10:24:36 PM","224,200","Neat","20250102_Tulum_NeatK562_Seq8",5,"Q9UFW8","Q9UFW8",0,386.592895507813,"TALYVTPLDR","TALYVTPLDR",505.063934326172,38.7000007629395,"directDIA™","_TALYVTPLDR_","_TALYVTPLDR_.2",1.24727706805753e-11,35.0436134338379,0.0170265393146707,0.0873914211988449,0.133346557617188,0.385091572999954,0.554748569925626,"92139.5;44267.2;24771.1;22531.6","0.502;0.241;0.135;0.123",0.00117956520989537,2,"_TALYVTPLDR_.2",574.819152832031,0.454694718122482,505.063934326172,TRUE,TRUE,505.063934326172,-0.0795304615648228,329.787902832031,-0.849451959133148,1,"y6","noloss",700.398803710938,6,"y",FALSE,NA,NA,203.377166748047,3796.06420898438,-0.0518179813751154,700.396936363177,FALSE,0,"1;0.367;0.089;0.017",NA,NA,NA,FALSE,3.75073652931405,2.61430287361145,700.398803710938,0.00262701137816647 +"1/3/2025 10:24:36 PM","224,200","Neat","20250102_Tulum_NeatK562_Seq8",5,"Q9UFW8","Q9UFW8",0,386.592895507813,"TALYVTPLDR","TALYVTPLDR",505.063934326172,38.7000007629395,"directDIA™","_TALYVTPLDR_","_TALYVTPLDR_.2",1.24727706805753e-11,35.0436134338379,0.0170265393146707,0.0873914211988449,0.133346557617188,0.385091572999954,0.554748569925626,"92139.5;44267.2;24771.1;22531.6","0.502;0.241;0.135;0.123",0.00166948908008635,2,"_TALYVTPLDR_.2",574.819152832031,0.454694718122482,505.063934326172,TRUE,TRUE,505.063934326172,-0.0795304615648228,329.787902832031,-0.849451959133148,1,"y5","noloss",601.330383300781,5,"y",FALSE,NA,NA,189.626403808594,2465.58081054688,-2.84310864789255,601.328673658029,FALSE,0.0196343492716551,"1;0.319;0.065",NA,NA,NA,FALSE,3.72278717612724,0,601.330383300781,0.00223862503956783 +"1/3/2025 10:24:36 PM","224,200","Neat","20250102_Tulum_NeatK562_Seq8",5,"Q9UFW8","Q9UFW8",0,386.592895507813,"TALYVTPLDR","TALYVTPLDR",505.063934326172,38.7000007629395,"directDIA™","_TALYVTPLDR_","_TALYVTPLDR_.2",1.24727706805753e-11,35.0436134338379,0.0170265393146707,0.0873914211988449,0.133346557617188,0.385091572999954,0.554748569925626,"92139.5;44267.2;24771.1;22531.6","0.502;0.241;0.135;0.123",0.00890273880213499,2,"_TALYVTPLDR_.2",574.819152832031,0.454694718122482,505.063934326172,TRUE,TRUE,505.063934326172,-0.0795304615648228,329.787902832031,-0.849451959133148,1,"y4","noloss",500.28271484375,4,"y",TRUE,NA,NA,22.9614181518555,950.882690429687,1.76939026586761,500.281311218259,FALSE,0.438946664333344,"1;0.27;0.043",NA,NA,NA,TRUE,4.39057598235001,4.57504987716675,500.28271484375,0.00219652927217783 +"1/3/2025 10:24:36 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PM","224,200","Neat","20250102_Tulum_NeatK562_Seq8",5,"Q9UFW8","Q9UFW8",0,386.592895507813,"AEFEEQNVR","AEFEEQNVR",506.649993896484,-11.0587348937988,"directDIA™","_AEFEEQNVR_","_AEFEEQNVR_.2",2.24878752758296e-25,15.1096134185791,0.0165420846145956,0.0519953109323978,0.112297058105469,0.336535841226578,0.621020863453547,"92984.2;57647.1;21075.5;1","0.542;0.336;0.123;0",0.00144604220986366,2,"_AEFEEQNVR_.2",561.264709472656,0.58077963590622,506.649993896484,TRUE,TRUE,506.649993896484,-0.825151281848321,564.214477539063,-1.52244055271149,1,"y7","noloss",921.442443847656,7,"y",FALSE,NA,NA,207.909042358398,3544.93579101563,-0.472396826774393,921.440116472318,FALSE,0,"1;0.478;0.149;0.035",NA,NA,NA,FALSE,3.93789127635831,2.05340003967285,921.442443847656,0.00362854016129396 +"1/3/2025 10:24:36 PM","224,200","Neat","20250102_Tulum_NeatK562_Seq8",5,"Q9UFW8","Q9UFW8",0,386.592895507813,"AEFEEQNVR","AEFEEQNVR",506.649993896484,-11.0587348937988,"directDIA™","_AEFEEQNVR_","_AEFEEQNVR_.2",2.24878752758296e-25,15.1096134185791,0.0165420846145956,0.0519953109323978,0.112297058105469,0.336535841226578,0.621020863453547,"92984.2;57647.1;21075.5;1","0.542;0.336;0.123;0",0.00104559981264174,2,"_AEFEEQNVR_.2",561.264709472656,0.58077963590622,506.649993896484,TRUE,TRUE,506.649993896484,-0.825151281848321,564.214477539063,-1.52244055271149,1,"y5","noloss",645.331481933594,5,"y",FALSE,NA,NA,174.971038818359,2417.3681640625,-0.827257735415315,645.329605306212,FALSE,0.0538480952382088,"1;0.34;0.075",NA,NA,NA,FALSE,3.60707699819866,2.08074998855591,645.331481933594,0.00232776034469612 +"1/3/2025 10:24:36 PM","224,200","Neat","20250102_Tulum_NeatK562_Seq8",5,"Q9UFW8","Q9UFW8",0,386.592895507813,"AEFEEQNVR","AEFEEQNVR",506.649993896484,-11.0587348937988,"directDIA™","_AEFEEQNVR_","_AEFEEQNVR_.2",2.24878752758296e-25,15.1096134185791,0.0165420846145956,0.0519953109323978,0.112297058105469,0.336535841226578,0.621020863453547,"92984.2;57647.1;21075.5;1","0.542;0.336;0.123;0",0.0015951911918819,2,"_AEFEEQNVR_.2",561.264709472656,0.58077963590622,506.649993896484,TRUE,TRUE,506.649993896484,-0.825151281848321,564.214477539063,-1.52244055271149,1,"y6","noloss",774.374084472656,6,"y",FALSE,NA,NA,123.769905090332,2546.09399414063,1.35657437424981,774.372083208128,FALSE,0.478552371263504,"1;0.404;0.108;0.022",NA,NA,NA,TRUE,3.76639553579936,3.94093489646912,774.374084472656,0.00291659909479653 +"1/3/2025 10:24:36 PM","224,200","Neat","20250102_Tulum_NeatK562_Seq8",5,"Q9UFW8","Q9UFW8",0,386.592895507813,"AEFEEQNVR","AEFEEQNVR",506.649993896484,-11.0587348937988,"directDIA™","_AEFEEQNVR_","_AEFEEQNVR_.2",2.24878752758296e-25,15.1096134185791,0.0165420846145956,0.0519953109323978,0.112297058105469,0.336535841226578,0.621020863453547,"92984.2;57647.1;21075.5;1","0.542;0.336;0.123;0",0.00545550789684057,2,"_AEFEEQNVR_.2",561.264709472656,0.58077963590622,506.649993896484,TRUE,TRUE,506.649993896484,-0.825151281848321,564.214477539063,-1.52244055271149,1,"y4","noloss",516.288879394531,4,"y",TRUE,NA,NA,24.417688369751,791.6943359375,NA,516.287391023347,FALSE,0.643194079399109,"1;0.278;0.046",NA,NA,NA,TRUE,4.34110781299352,NA,516.288879394531,0.00224126568810127 +"1/3/2025 10:24:36 PM","224,200","Neat","20250102_Tulum_NeatK562_Seq8",5,"Q9UFW8","Q9UFW8",0,386.592895507813,"AEFEEQNVR","AEFEEQNVR",506.649993896484,-11.0587348937988,"directDIA™","_AEFEEQNVR_","_AEFEEQNVR_.2",2.24878752758296e-25,15.1096134185791,0.0165420846145956,0.0519953109323978,0.112297058105469,0.336535841226578,0.621020863453547,"92984.2;57647.1;21075.5;1","0.542;0.336;0.123;0",0.122863203287125,2,"_AEFEEQNVR_.2",561.264709472656,0.58077963590622,506.649993896484,TRUE,TRUE,506.649993896484,-0.825151281848321,564.214477539063,-1.52244055271149,1,"y5","NH3",628.304931640625,5,"y",TRUE,NA,NA,56.4038467407227,1092.35852050781,1.07862404604862,628.303106902116,FALSE,0.54975563287735,"1;0.332;0.071",NA,NA,NA,TRUE,3.64992961882483,3.98284530639648,628.304931640625,0.00229326877964883 +"1/3/2025 10:24:36 PM","224,200","Neat","20250102_Tulum_NeatK562_Seq8",5,"Q9UFW8","Q9UFW8",0,386.592895507813,"AEFEEQNVR","AEFEEQNVR",506.649993896484,-11.0587348937988,"directDIA™","_AEFEEQNVR_","_AEFEEQNVR_.2",2.24878752758296e-25,15.1096134185791,0.0165420846145956,0.0519953109323978,0.112297058105469,0.336535841226578,0.621020863453547,"92984.2;57647.1;21075.5;1","0.542;0.336;0.123;0",0.00907814223319292,2,"_AEFEEQNVR_.2",561.264709472656,0.58077963590622,506.649993896484,TRUE,TRUE,506.649993896484,-0.825151281848321,564.214477539063,-1.52244055271149,1,"b3","noloss",348.155395507813,3,"b",TRUE,NA,NA,44.1469192504883,1123.39111328125,-0.540179331582039,348.154413984958,FALSE,0.626567959785461,"1;0.199;0.013",NA,NA,NA,TRUE,4.48628483184342,2.27903127670288,348.155395507813,0.00156192426999115 +"1/3/2025 10:24:36 PM","224,200","Neat","20250102_Tulum_NeatK562_Seq8",5,"Q9UFW8","Q9UFW8",0,386.592895507813,"VTEFGGELHEDGGK","VTEFGGELHEDGGK",325.132690429688,3.26279950141907,"directDIA™","_VTEFGGELHEDGGK_","_VTEFGGELHEDGGK_.3",4.08877344264169e-14,20.5542697906494,0.0128135614758591,0.0706115514039993,0.105291366577148,0.454579263925552,0.66710231701533,"90282.6;85014.4;30150.4;16842.6;1","0.406;0.382;0.136;0.076;0",0.000538619526196271,3,"_VTEFGGELHEDGGK_.3",492.231811523438,0.632008987665176,325.132690429688,TRUE,TRUE,325.132690429688,-0.00209568497644165,601.675964355469,-1.05397260189056,2,"y11","noloss",573.264709472656,11,"y",FALSE,NA,NA,219.727508544922,4523.8671875,0.532613476038542,573.263061675222,FALSE,0.329269826412201,"1;0.592;0.222;0.062",NA,NA,NA,TRUE,3.97032693612464,3.40702128410339,573.264709472656,0.00227604831754896 +"1/3/2025 10:24:36 PM","224,200","Neat","20250102_Tulum_NeatK562_Seq8",5,"Q9UFW8","Q9UFW8",0,386.592895507813,"VTEFGGELHEDGGK","VTEFGGELHEDGGK",325.132690429688,3.26279950141907,"directDIA™","_VTEFGGELHEDGGK_","_VTEFGGELHEDGGK_.3",4.08877344264169e-14,20.5542697906494,0.0128135614758591,0.0706115514039993,0.105291366577148,0.454579263925552,0.66710231701533,"90282.6;85014.4;30150.4;16842.6;1","0.406;0.382;0.136;0.076;0",0.00346131902188063,3,"_VTEFGGELHEDGGK_.3",492.231811523438,0.632008987665176,325.132690429688,TRUE,TRUE,325.132690429688,-0.00209568497644165,601.675964355469,-1.05397260189056,2,"y12","noloss",637.786010742188,12,"y",TRUE,NA,NA,74.2252807617188,1235.2294921875,1.01063579828127,637.784152868341,FALSE,0,"1;0.66;0.27;0.082",NA,NA,NA,FALSE,3.6257852223721,3.92363786697388,637.786010742188,0.00231247509278468 +"1/3/2025 10:24:36 PM","224,200","Neat","20250102_Tulum_NeatK562_Seq8",5,"Q9UFW8","Q9UFW8",0,386.592895507813,"VTEFGGELHEDGGK","VTEFGGELHEDGGK",325.132690429688,3.26279950141907,"directDIA™","_VTEFGGELHEDGGK_","_VTEFGGELHEDGGK_.3",4.08877344264169e-14,20.5542697906494,0.0128135614758591,0.0706115514039993,0.105291366577148,0.454579263925552,0.66710231701533,"90282.6;85014.4;30150.4;16842.6;1","0.406;0.382;0.136;0.076;0",0.00729479547590017,3,"_VTEFGGELHEDGGK_.3",492.231811523438,0.632008987665176,325.132690429688,TRUE,TRUE,325.132690429688,-0.00209568497644165,601.675964355469,-1.05397260189056,1,"y10","noloss",998.453735351563,10,"y",FALSE,NA,NA,35.9831924438477,765.304382324219,1.83194949395511,998.451292002958,FALSE,0.00550590502098203,"1;0.517;0.173;0.043",NA,NA,NA,FALSE,4.0916411555538,4.27907752990723,998.453735351563,0.00408531439548088 +"1/3/2025 10:24:36 PM","224,200","Neat","20250102_Tulum_NeatK562_Seq8",5,"Q9UFW8","Q9UFW8",0,386.592895507813,"VTEFGGELHEDGGK","VTEFGGELHEDGGK",325.132690429688,3.26279950141907,"directDIA™","_VTEFGGELHEDGGK_","_VTEFGGELHEDGGK_.3",4.08877344264169e-14,20.5542697906494,0.0128135614758591,0.0706115514039993,0.105291366577148,0.454579263925552,0.66710231701533,"90282.6;85014.4;30150.4;16842.6;1","0.406;0.382;0.136;0.076;0",0.00216623861342669,3,"_VTEFGGELHEDGGK_.3",492.231811523438,0.632008987665176,325.132690429688,TRUE,TRUE,325.132690429688,-0.00209568497644165,601.675964355469,-1.05397260189056,2,"y12","H2O",628.78076171875,12,"y",TRUE,NA,NA,71.6990509033203,1348.10095214844,0.100016344642815,628.77893251712,FALSE,1.03275310993195,"1;0.65;0.263;0.079",NA,NA,NA,TRUE,3.64870052165542,3.00914072990418,628.78076171875,0.00229423269329009 +"1/3/2025 10:24:36 PM","224,200","Neat","20250102_Tulum_NeatK562_Seq8",5,"Q9UFW8","Q9UFW8",0,386.592895507813,"VTEFGGELHEDGGK","VTEFGGELHEDGGK",325.132690429688,3.26279950141907,"directDIA™","_VTEFGGELHEDGGK_","_VTEFGGELHEDGGK_.3",4.08877344264169e-14,20.5542697906494,0.0128135614758591,0.0706115514039993,0.105291366577148,0.454579263925552,0.66710231701533,"90282.6;85014.4;30150.4;16842.6;1","0.406;0.382;0.136;0.076;0",0.0016436711885035,3,"_VTEFGGELHEDGGK_.3",492.231811523438,0.632008987665176,325.132690429688,TRUE,TRUE,325.132690429688,-0.00209568497644165,601.675964355469,-1.05397260189056,1,"y6","noloss",642.2841796875,6,"y",TRUE,NA,NA,22.6453418731689,697.647094726563,-2.34473971830434,642.282307491732,FALSE,0.232377216219902,"1;0.339;0.075",NA,NA,NA,FALSE,3.61457955852162,0.570169627666473,642.2841796875,0.00232158726666027 +"1/3/2025 10:24:36 PM","224,200","Neat","20250102_Tulum_NeatK562_Seq8",5,"Q9UFW8","Q9UFW8",0,386.592895507813,"VTEFGGELHEDGGK","VTEFGGELHEDGGK",325.132690429688,3.26279950141907,"directDIA™","_VTEFGGELHEDGGK_","_VTEFGGELHEDGGK_.3",4.08877344264169e-14,20.5542697906494,0.0128135614758591,0.0706115514039993,0.105291366577148,0.454579263925552,0.66710231701533,"90282.6;85014.4;30150.4;16842.6;1","0.406;0.382;0.136;0.076;0",0.0036134731490165,3,"_VTEFGGELHEDGGK_.3",492.231811523438,0.632008987665176,325.132690429688,TRUE,TRUE,325.132690429688,-0.00209568497644165,601.675964355469,-1.05397260189056,2,"y13","noloss",688.309875488281,13,"y",FALSE,NA,NA,69.4219818115234,1063.107421875,1.04434791976245,688.307969809532,FALSE,0.343549460172653,"1;0.713;0.31;0.1;0.026",NA,NA,NA,TRUE,3.72228648514735,3.81297993659973,688.309875488281,0.00256208654712349 +"1/3/2025 10:24:36 PM","224,200","Neat","20250102_Tulum_NeatK562_Seq8",5,"Q9UFW8","Q9UFW8",0,386.592895507813,"MCLEANIPLEK","MCLEANIPLEK",209.937225341797,48.6897315979004,"directDIA™","_MC[Carbamidomethyl (C)]LEANIPLEK_","_MC[Carbamidomethyl (C)]LEANIPLEK_.2",7.80828851676533e-27,39.2097587585449,0.117653044627666,0.0322524681687355,0.0788459777832031,-0.139054030179977,0.310812796155612,"38389.5;39994.1;20617.5;0.9;0.9","0.388;0.404;0.208;0;0",0.00225300062447786,2,"_MC[Carbamidomethyl (C)]LEANIPLEK_.2",659.330688476563,0.235940292477608,209.937225341797,TRUE,TRUE,209.937225341797,-1.49832571851588,510.5263671875,-2.49942755699158,1,"y9","noloss",1026.5830078125,9,"y",FALSE,NA,NA,76.6104125976563,2157.34497070313,-0.487816072906111,1026.58055390501,FALSE,0,"1;0.531;0.182;0.046",NA,NA,NA,FALSE,4.05452065442394,1.90254950523376,1026.5830078125,0.00416230200865643 +"1/3/2025 10:24:36 PM","224,200","Neat","20250102_Tulum_NeatK562_Seq8",5,"Q9UFW8","Q9UFW8",0,386.592895507813,"MCLEANIPLEK","MCLEANIPLEK",209.937225341797,48.6897315979004,"directDIA™","_MC[Carbamidomethyl (C)]LEANIPLEK_","_MC[Carbamidomethyl (C)]LEANIPLEK_.2",7.80828851676533e-27,39.2097587585449,0.117653044627666,0.0322524681687355,0.0788459777832031,-0.139054030179977,0.310812796155612,"38389.5;39994.1;20617.5;0.9;0.9","0.388;0.404;0.208;0;0",0.00544963916763663,2,"_MC[Carbamidomethyl (C)]LEANIPLEK_.2",659.330688476563,0.235940292477608,209.937225341797,TRUE,TRUE,209.937225341797,-1.49832571851588,510.5263671875,-2.49942755699158,1,"y4","noloss",486.292236328125,4,"y",FALSE,NA,NA,60.099422454834,1327.48205566406,-0.75223402636919,486.290954996159,FALSE,0.245299994945526,"1;0.264;0.04",NA,NA,NA,FALSE,4.39168172876815,1.88266909122467,486.292236328125,0.00213564072912403 +"1/3/2025 10:24:36 PM","224,200","Neat","20250102_Tulum_NeatK562_Seq8",5,"Q9UFW8","Q9UFW8",0,386.592895507813,"MCLEANIPLEK","MCLEANIPLEK",209.937225341797,48.6897315979004,"directDIA™","_MC[Carbamidomethyl (C)]LEANIPLEK_","_MC[Carbamidomethyl (C)]LEANIPLEK_.2",7.80828851676533e-27,39.2097587585449,0.117653044627666,0.0322524681687355,0.0788459777832031,-0.139054030179977,0.310812796155612,"38389.5;39994.1;20617.5;0.9;0.9","0.388;0.404;0.208;0;0",0.0136081008240581,2,"_MC[Carbamidomethyl (C)]LEANIPLEK_.2",659.330688476563,0.235940292477608,209.937225341797,TRUE,TRUE,209.937225341797,-1.49832571851588,510.5263671875,-2.49942755699158,1,"y7","noloss",784.456359863281,7,"y",TRUE,NA,NA,12.0617980957031,530.977233886719,NA,784.454425280305,FALSE,0.62300044298172,"1;0.409;0.11;0.023",NA,NA,NA,TRUE,3.76435654374779,NA,784.456359863281,0.00295297343153592 +"1/3/2025 10:24:36 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PM","223,300","1to2","20250102_Tulum_1to2K562_Seq9",4,"Q9UFW8","Q9UFW8",0,127.780891418457,"MCLEANIPLEK","MCLEANIPLEK",77.5078582763672,48.6897315979004,"directDIA™","_MC[Carbamidomethyl (C)]LEANIPLEK_","_MC[Carbamidomethyl (C)]LEANIPLEK_.2",6.85702469197309e-16,39.3246917724609,0.0893792860963742,0.0382230281829834,0.0579032897949219,-0.0950240045785904,0.288265373945857,"18894.6;17317.4;0.9;1;1","0.522;0.478;0;0;0",0.00594863062724471,2,"_MC[Carbamidomethyl (C)]LEANIPLEK_.2",659.330688476563,0.198278067493811,77.5078582763672,TRUE,TRUE,77.5078582763672,NA,589.633850097656,NA,1,"y9","noloss",1026.5830078125,9,"y",FALSE,NA,NA,18.4841442108154,651.028686523438,-2.65400047489927,1026.58064947792,FALSE,0.613035500049591,"1;0.531;0.182;0.046",NA,NA,NA,TRUE,4.23552065286612,-0.356728047132492,1026.5830078125,0.00434811353147126 +"1/3/2025 11:45:35 PM","223,300","1to2","20250102_Tulum_1to2K562_Seq9",4,"Q9UFW8","Q9UFW8",0,127.780891418457,"MCLEANIPLEK","MCLEANIPLEK",77.5078582763672,48.6897315979004,"directDIA™","_MC[Carbamidomethyl (C)]LEANIPLEK_","_MC[Carbamidomethyl (C)]LEANIPLEK_.2",6.85702469197309e-16,39.3246917724609,0.0893792860963742,0.0382230281829834,0.0579032897949219,-0.0950240045785904,0.288265373945857,"18894.6;17317.4;0.9;1;1","0.522;0.478;0;0;0",0.0103286309167743,2,"_MC[Carbamidomethyl (C)]LEANIPLEK_.2",659.330688476563,0.198278067493811,77.5078582763672,TRUE,TRUE,77.5078582763672,NA,589.633850097656,NA,1,"y4","noloss",486.292236328125,4,"y",FALSE,NA,NA,27.8458137512207,842.773864746094,-2.34767286302076,486.2910031232,FALSE,0.46679425239563,"1;0.264;0.04",NA,NA,NA,TRUE,4.38729414294419,0.188266903162003,486.292236328125,0.00213350708020161 +"1/3/2025 11:45:35 PM","223,300","1to2","20250102_Tulum_1to2K562_Seq9",4,"Q9UFW8","Q9UFW8",0,127.780891418457,"MCLEANIPLEK","MCLEANIPLEK",77.5078582763672,48.6897315979004,"directDIA™","_MC[Carbamidomethyl (C)]LEANIPLEK_","_MC[Carbamidomethyl (C)]LEANIPLEK_.2",6.85702469197309e-16,39.3246917724609,0.0893792860963742,0.0382230281829834,0.0579032897949219,-0.0950240045785904,0.288265373945857,"18894.6;17317.4;0.9;1;1","0.522;0.478;0;0;0",0.157304406166077,2,"_MC[Carbamidomethyl (C)]LEANIPLEK_.2",659.330688476563,0.198278067493811,77.5078582763672,TRUE,TRUE,77.5078582763672,NA,589.633850097656,NA,1,"y7","noloss",784.456359863281,7,"y",TRUE,NA,NA,4.01821851730347,398.943664550781,NA,784.454364753682,FALSE,0.625701546669006,"1;0.409;0.11;0.023",NA,NA,NA,TRUE,3.62130022406321,NA,784.456359863281,0.00284075199174071 +"1/3/2025 11:45:35 PM","223,300","1to2","20250102_Tulum_1to2K562_Seq9",4,"Q9UFW8","Q9UFW8",0,127.780891418457,"MCLEANIPLEK","MCLEANIPLEK",77.5078582763672,48.6897315979004,"directDIA™","_MC[Carbamidomethyl (C)]LEANIPLEK_","_MC[Carbamidomethyl (C)]LEANIPLEK_.2",6.85702469197309e-16,39.3246917724609,0.0893792860963742,0.0382230281829834,0.0579032897949219,-0.0950240045785904,0.288265373945857,"18894.6;17317.4;0.9;1;1","0.522;0.478;0;0;0",0.188887193799019,2,"_MC[Carbamidomethyl (C)]LEANIPLEK_.2",659.330688476563,0.198278067493811,77.5078582763672,TRUE,TRUE,77.5078582763672,NA,589.633850097656,NA,1,"b3","noloss",405.162475585938,3,"b",TRUE,NA,NA,0.0579032897949219,0.99870365858078,NA,405.161430399964,FALSE,0.190659359097481,"1;0.226;0.024",NA,NA,NA,FALSE,4.4413495366428,NA,405.162475585938,0.00179946817320865 +"1/3/2025 11:45:35 PM","223,300","1to2","20250102_Tulum_1to2K562_Seq9",4,"Q9UFW8","Q9UFW8",0,127.780891418457,"MCLEANIPLEK","MCLEANIPLEK",77.5078582763672,48.6897315979004,"directDIA™","_MC[Carbamidomethyl (C)]LEANIPLEK_","_MC[Carbamidomethyl (C)]LEANIPLEK_.2",6.85702469197309e-16,39.3246917724609,0.0893792860963742,0.0382230281829834,0.0579032897949219,-0.0950240045785904,0.288265373945857,"18894.6;17317.4;0.9;1;1","0.522;0.478;0;0;0",0.00259691826067865,2,"_MC[Carbamidomethyl (C)]LEANIPLEK_.2",659.330688476563,0.198278067493811,77.5078582763672,TRUE,TRUE,77.5078582763672,NA,589.633850097656,NA,1,"y8","noloss",913.498901367188,8,"y",FALSE,NA,NA,31.1779022216797,1089.10083007813,2.55719894999795,913.496781793648,FALSE,0.190659359097481,"1;0.474;0.147;0.034",NA,NA,NA,FALSE,3.92773541255284,4.8774733543396,913.498901367188,0.00358798198422801 +"1/3/2025 11:45:35 PM","223,300","1to2","20250102_Tulum_1to2K562_Seq9",4,"Q9UFW8","Q9UFW8",0,127.780891418457,"MCLEANIPLEK","MCLEANIPLEK",77.5078582763672,48.6897315979004,"directDIA™","_MC[Carbamidomethyl (C)]LEANIPLEK_","_MC[Carbamidomethyl (C)]LEANIPLEK_.2",6.85702469197309e-16,39.3246917724609,0.0893792860963742,0.0382230281829834,0.0579032897949219,-0.0950240045785904,0.288265373945857,"18894.6;17317.4;0.9;1;1","0.522;0.478;0;0;0",0.0273399669677019,2,"_MC[Carbamidomethyl (C)]LEANIPLEK_.2",659.330688476563,0.198278067493811,77.5078582763672,TRUE,TRUE,77.5078582763672,NA,589.633850097656,NA,1,"y5","noloss",599.376281738281,5,"y",TRUE,NA,NA,3.00387287139893,151.275177001953,3.77044466349447,599.37457436193,FALSE,0,"1;0.318;0.065",NA,NA,NA,FALSE,4.14189949736838,6.61902236938477,599.376281738281,0.00248255632006631 +"1/4/2025 1:06:32 AM","224,200","Neat","20250102_Tulum_NeatK562_Seq10",6,"Q96DR4","Q96DR4",0,NA,"MEGLSDVASFATK","MEGLSDVASFATK",NA,88.646858215332,"directDIA™","_[Acetyl (Protein 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AM","224,200","Neat","20250102_Tulum_NeatK562_Seq10",6,"Q96S19","Q96S19",0,65.1455841064453,"ASGLLLER","ASGLLLER",269.030487060547,20.7292003631592,"directDIA™","_ASGLLLER_","_ASGLLLER_.2",4.94676721164153e-18,27.7176780700684,0.0595806243422814,0.0647834911942482,0.112173080444336,-0.211923956871033,0.543486878275871,"43840;46254.2;15169.2;15840.4","0.362;0.382;0.125;0.131",0.00197563855908811,2,"_ASGLLLER_.2",429.755798339844,0.352678689360619,269.030487060547,TRUE,TRUE,269.030487060547,-0.255058914805131,1728.29748535156,-1.77528595924377,1,"y3","noloss",417.24560546875,3,"y",FALSE,NA,NA,146.002899169922,2178.4404296875,1.25090743468009,417.244357383251,FALSE,0.0639555975794792,"1;0.231;0.026",NA,NA,NA,FALSE,3.91986660207789,4.24215269088745,417.24560546875,0.00163554711374072 +"1/4/2025 1:06:32 AM","224,200","Neat","20250102_Tulum_NeatK562_Seq10",6,"Q96S19","Q96S19",0,65.1455841064453,"ASGLLLER","ASGLLLER",269.030487060547,20.7292003631592,"directDIA™","_ASGLLLER_","_ASGLLLER_.2",4.94676721164153e-18,27.7176780700684,0.0595806243422814,0.0647834911942482,0.112173080444336,-0.211923956871033,0.543486878275871,"43840;46254.2;15169.2;15840.4","0.362;0.382;0.125;0.131",0.00833358615636826,2,"_ASGLLLER_.2",429.755798339844,0.352678689360619,269.030487060547,TRUE,TRUE,269.030487060547,-0.255058914805131,1728.29748535156,-1.77528595924377,1,"y6","noloss",700.435180664063,6,"y",FALSE,NA,NA,41.2099304199219,535.287963867188,2.08844270098169,700.433164474826,FALSE,0,"1;0.367;0.089;0.017",NA,NA,NA,FALSE,3.94908122348823,4.96691751480103,700.435180664063,0.00276607542023103 +"1/4/2025 1:06:32 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AM","224,200","Neat","20250102_Tulum_NeatK562_Seq10",6,"Q96S19","Q96S19",0,65.1455841064453,"AFPLAEWQPSDVDQR","AFPLAEWQPSDVDQR",19.9820652008057,70.179313659668,"directDIA™","_AFPLAEWQPSDVDQR_","_AFPLAEWQPSDVDQR_.2",0.000203358604474819,47.6397666931152,0.00716422320714116,0.020619248971343,0.0554771423339844,-0.0802487432956696,0.273880502829949,"21613.3;19557.9;1;0.9;0.9","0.525;0.475;0;0;0",0.00364893046207726,2,"_AFPLAEWQPSDVDQR_.2",879.925903320313,0.0988388605415821,19.9820652008057,TRUE,TRUE,19.9820652008057,NA,614.393920898438,NA,2,"y13","noloss",770.873168945313,13,"y",FALSE,NA,NA,3.59857106208801,429.193756103516,NA,770.87117260693,FALSE,0.350121945142746,"1;0.8;0.382;0.135;0.039",NA,NA,NA,TRUE,3.60521641577557,NA,770.873168945313,0.00277916460316258 +"1/4/2025 1:06:32 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AM","224,200","Neat","20250102_Tulum_NeatK562_Seq10",6,"Q9UFW8","Q9UFW8",0,438.843017578125,"MCLEANIPLEK","MCLEANIPLEK",229.446212768555,48.6897315979004,"directDIA™","_MC[Carbamidomethyl (C)]LEANIPLEK_","_MC[Carbamidomethyl (C)]LEANIPLEK_.2",2.01357428395598e-07,39.2458229064941,0.0876367385605548,0.0274437163025141,0.126567840576172,0.128977835178375,0.304062301913897,"41596.1;32169.8;45733.8;15546.8;0.9","0.308;0.238;0.339;0.115;0",0.159562826156616,2,"_MC[Carbamidomethyl (C)]LEANIPLEK_.2",659.330688476563,0.290314844250679,229.446212768555,TRUE,TRUE,229.446212768555,NA,143.701187133789,NA,1,"y5","noloss",599.376281738281,5,"y",TRUE,NA,NA,4.64403915405273,233.139633178711,-0.223325048554079,599.374499933702,FALSE,0.666666686534882,"1;0.318;0.065",NA,NA,NA,TRUE,4.23500874605713,2.74944019317627,599.376281738281,0.00253836379534083 +"1/4/2025 2:27:31 AM","224,400","Neat","20250102_Tulum_NeatK562_Seq11",7,"Q96DR4","Q96DR4",0,NA,"MEGLSDVASFATK","MEGLSDVASFATK",NA,88.646858215332,"directDIA™","_[Acetyl (Protein N-term)]MEGLSDVASFATK_","_[Acetyl (Protein N-term)]MEGLSDVASFATK_.2",7.18365620191928e-10,52.7441482543945,0.0251501754999595,0.0222825556993485,0.118278503417969,-0.219306290149689,0.470853527386983,"23391.2;14784.6;1;0.9;16325.1","0.429;0.271;0;0;0.3",0.00157939770724624,2,"_[Acetyl (Protein N-term)]MEGLSDVASFATK_.2",699.33447265625,0.281222406029701,70.5518035888672,TRUE,TRUE,70.5518035888672,-0.518661386707634,852.841247558594,-1.22186481952667,1,"y9","noloss",925.462524414062,9,"y",FALSE,NA,NA,42.1091499328613,1107.0908203125,-3.60193459639355,925.460350634407,FALSE,0.269614636898041,"1;0.48;0.151;0.035",NA,NA,NA,FALSE,3.82694781259755,-1.25306856632233,925.462524414062,0.0035416967834474 +"1/4/2025 2:27:31 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AM","224,400","Neat","20250102_Tulum_NeatK562_Seq11",7,"Q96DR4","Q96DR4",0,NA,"MEGLSDVASFATK","MEGLSDVASFATK",NA,88.646858215332,"directDIA™","_[Acetyl (Protein N-term)]MEGLSDVASFATK_","_[Acetyl (Protein N-term)]MEGLSDVASFATK_.2",7.18365620191928e-10,52.7441482543945,0.0251501754999595,0.0222825556993485,0.118278503417969,-0.219306290149689,0.470853527386983,"23391.2;14784.6;1;0.9;16325.1","0.429;0.271;0;0;0.3",0.0334854051470757,2,"_[Acetyl (Protein N-term)]MEGLSDVASFATK_.2",699.33447265625,0.281222406029701,70.5518035888672,TRUE,TRUE,70.5518035888672,-0.518661386707634,852.841247558594,-1.22186481952667,1,"y6","noloss",624.335144042969,6,"y",TRUE,NA,NA,9.90656471252441,330.524780273438,-0.457931257534604,624.333454332606,FALSE,0.269614636898041,"1;0.33;0.07",NA,NA,NA,FALSE,3.97810151469095,2.24848556518555,624.335144042969,0.00248366858219213 +"1/4/2025 2:27:31 AM","224,400","Neat","20250102_Tulum_NeatK562_Seq11",7,"Q96DR4","Q96DR4",0,NA,"MEGLSDVASFATK","MEGLSDVASFATK",NA,88.646858215332,"directDIA™","_[Acetyl (Protein N-term)]MEGLSDVASFATK_","_[Acetyl (Protein N-term)]MEGLSDVASFATK_.2",7.18365620191928e-10,52.7441482543945,0.0251501754999595,0.0222825556993485,0.118278503417969,-0.219306290149689,0.470853527386983,"23391.2;14784.6;1;0.9;16325.1","0.429;0.271;0;0;0.3",0.0157013889402151,2,"_[Acetyl (Protein N-term)]MEGLSDVASFATK_.2",699.33447265625,0.281222406029701,70.5518035888672,TRUE,TRUE,70.5518035888672,-0.518661386707634,852.841247558594,-1.22186481952667,1,"y11","noloss",1095.56811523438,11,"y",TRUE,NA,NA,5.87428855895996,218.723281860352,NA,1095.56573944767,FALSE,0.62639981508255,"1;0.567;0.205;0.055",NA,NA,NA,TRUE,3.89734873911956,NA,1095.56811523438,0.00426981101252829 +"1/4/2025 2:27:31 AM","224,400","Neat","20250102_Tulum_NeatK562_Seq11",7,"Q96DR4","Q96DR4",0,NA,"MEGLSDVASFATK","MEGLSDVASFATK",NA,88.646858215332,"directDIA™","_[Acetyl (Protein N-term)]MEGLSDVASFATK_","_[Acetyl (Protein N-term)]MEGLSDVASFATK_.2",7.18365620191928e-10,52.7441482543945,0.0251501754999595,0.0222825556993485,0.118278503417969,-0.219306290149689,0.470853527386983,"23391.2;14784.6;1;0.9;16325.1","0.429;0.271;0;0;0.3",0.0192910823971033,2,"_[Acetyl (Protein N-term)]MEGLSDVASFATK_.2",699.33447265625,0.281222406029701,70.5518035888672,TRUE,TRUE,70.5518035888672,-0.518661386707634,852.841247558594,-1.22186481952667,1,"b4","noloss",473.206451416016,4,"b",TRUE,NA,NA,9.27858924865723,276.352966308594,0.405864197130585,473.205209146905,FALSE,0.202212452888489,"1;0.258;0.037",NA,NA,NA,FALSE,3.78835261697706,3.03107905387878,473.206451416016,0.00179267289859229 +"1/4/2025 2:27:31 AM","224,400","Neat","20250102_Tulum_NeatK562_Seq11",7,"Q96S19","Q96S19",0,87.3341064453125,"ASGLLLER","ASGLLLER",154.520278930664,20.7292003631592,"directDIA™","_ASGLLLER_","_ASGLLLER_.2",4.68231188839857e-07,27.7958431243897,0.0773784995037516,0.101373501121998,0.0648040771484375,0.0763094127178192,0.581212590138117,"44951.2;37637.7;7878.8;0.9","0.497;0.416;0.087;0",0.000190293620107695,2,"_ASGLLLER_.2",429.755798339844,0.469470381736755,154.520278930664,TRUE,TRUE,154.520278930664,-1.26803468069307,447.305297851563,-1.98832035064697,1,"y3","noloss",417.24560546875,3,"y",FALSE,NA,NA,98.3986434936524,2784.52465820313,-0.210530343924595,417.244541063621,FALSE,0,"1;0.231;0.026",NA,NA,NA,FALSE,3.81594759050503,2.34049797058105,417.24560546875,0.00159218736283729 +"1/4/2025 2:27:31 AM","224,400","Neat","20250102_Tulum_NeatK562_Seq11",7,"Q96S19","Q96S19",0,87.3341064453125,"ASGLLLER","ASGLLLER",154.520278930664,20.7292003631592,"directDIA™","_ASGLLLER_","_ASGLLLER_.2",4.68231188839857e-07,27.7958431243897,0.0773784995037516,0.101373501121998,0.0648040771484375,0.0763094127178192,0.581212590138117,"44951.2;37637.7;7878.8;0.9","0.497;0.416;0.087;0",0.00297496048733592,2,"_ASGLLLER_.2",429.755798339844,0.469470381736755,154.520278930664,TRUE,TRUE,154.520278930664,-1.26803468069307,447.305297851563,-1.98832035064697,1,"y6","noloss",700.435180664063,6,"y",FALSE,NA,NA,19.1343040466309,663.363098144531,-1.00222815556904,700.433319002063,FALSE,0.261825770139694,"1;0.367;0.089;0.017",NA,NA,NA,FALSE,3.94041279412145,1.65563929080963,700.435180664063,0.00276000374734144 +"1/4/2025 2:27:31 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AM","224,400","Neat","20250102_Tulum_NeatK562_Seq11",7,"Q96S19","Q96S19",0,87.3341064453125,"DTALLEDLGK","DTALLEDLGK",130.912841796875,47.9610748291016,"directDIA™","_DTALLEDLGK_","_DTALLEDLGK_.2",2.39766435506665e-11,38.9423370361328,0.0230297508339987,0.0292914677411318,0.0954093933105469,-0.0311882346868515,0.457860863457124,"28898.3;22084.1;17136;11781.1","0.362;0.276;0.214;0.147",0.00205915560945869,2,"_DTALLEDLGK_.2",537.787475585938,0.315503955632448,130.912841796875,TRUE,TRUE,130.912841796875,NA,543.1328125,NA,1,"y6","noloss",674.371948242188,6,"y",FALSE,NA,NA,77.8739776611328,1448.22644042969,0.830767472574382,674.370189151036,FALSE,0,"1;0.355;0.082;0.016",NA,NA,NA,FALSE,3.98540129710637,3.43925333023071,674.371948242188,0.00268764283725656 +"1/4/2025 2:27:31 AM","224,400","Neat","20250102_Tulum_NeatK562_Seq11",7,"Q96S19","Q96S19",0,87.3341064453125,"DTALLEDLGK","DTALLEDLGK",130.912841796875,47.9610748291016,"directDIA™","_DTALLEDLGK_","_DTALLEDLGK_.2",2.39766435506665e-11,38.9423370361328,0.0230297508339987,0.0292914677411318,0.0954093933105469,-0.0311882346868515,0.457860863457124,"28898.3;22084.1;17136;11781.1","0.362;0.276;0.214;0.147",0.0014176529366523,2,"_DTALLEDLGK_.2",537.787475585938,0.315503955632448,130.912841796875,TRUE,TRUE,130.912841796875,NA,543.1328125,NA,1,"y8","noloss",858.493103027344,8,"y",TRUE,NA,NA,43.6311759948731,919.772033691406,NA,858.491156698591,FALSE,0.558967053890228,"1;0.446;0.131;0.029",NA,NA,NA,TRUE,3.82340347199193,NA,858.493103027344,0.00328236551079587 +"1/4/2025 2:27:31 AM","224,400","Neat","20250102_Tulum_NeatK562_Seq11",7,"Q96S19","Q96S19",0,87.3341064453125,"DTALLEDLGK","DTALLEDLGK",130.912841796875,47.9610748291016,"directDIA™","_DTALLEDLGK_","_DTALLEDLGK_.2",2.39766435506665e-11,38.9423370361328,0.0230297508339987,0.0292914677411318,0.0954093933105469,-0.0311882346868515,0.457860863457124,"28898.3;22084.1;17136;11781.1","0.362;0.276;0.214;0.147",0.151521056890488,2,"_DTALLEDLGK_.2",537.787475585938,0.315503955632448,130.912841796875,TRUE,TRUE,130.912841796875,NA,543.1328125,NA,1,"b4","noloss",401.203063964844,4,"b",TRUE,NA,NA,24.0545482635498,588.263305664063,3.52546491941759,401.202128535309,FALSE,0.568892300128937,"1;0.224;0.023",NA,NA,NA,TRUE,3.83591218604777,5.857017993927,401.203063964844,0.00153897972214245 +"1/4/2025 2:27:31 AM","224,400","Neat","20250102_Tulum_NeatK562_Seq11",7,"Q96S19","Q96S19",0,87.3341064453125,"DTALLEDLGK","DTALLEDLGK",130.912841796875,47.9610748291016,"directDIA™","_DTALLEDLGK_","_DTALLEDLGK_.2",2.39766435506665e-11,38.9423370361328,0.0230297508339987,0.0292914677411318,0.0954093933105469,-0.0311882346868515,0.457860863457124,"28898.3;22084.1;17136;11781.1","0.362;0.276;0.214;0.147",0.0835347920656204,2,"_DTALLEDLGK_.2",537.787475585938,0.315503955632448,130.912841796875,TRUE,TRUE,130.912841796875,NA,543.1328125,NA,1,"y5","noloss",561.287841796875,5,"y",FALSE,NA,NA,5.73138475418091,158.108581542969,-0.418953262860688,561.286324905906,FALSE,0.162453085184097,"1;0.3;0.056",NA,NA,NA,FALSE,3.85586210954003,2.28356671333313,561.287841796875,0.00216424852173007 +"1/4/2025 2:27:31 AM","224,400","Neat","20250102_Tulum_NeatK562_Seq11",7,"Q96S19","Q96S19",0,87.3341064453125,"DTALLEDLGK","DTALLEDLGK",130.912841796875,47.9610748291016,"directDIA™","_DTALLEDLGK_","_DTALLEDLGK_.2",2.39766435506665e-11,38.9423370361328,0.0230297508339987,0.0292914677411318,0.0954093933105469,-0.0311882346868515,0.457860863457124,"28898.3;22084.1;17136;11781.1","0.362;0.276;0.214;0.147",0.000735219509806484,2,"_DTALLEDLGK_.2",537.787475585938,0.315503955632448,130.912841796875,TRUE,TRUE,130.912841796875,NA,543.1328125,NA,1,"y7","noloss",787.455993652344,7,"y",FALSE,NA,NA,47.3074836730957,939.993591308594,3.14257252092852,787.454134788119,FALSE,0.044588565826416,"1;0.41;0.111;0.023",NA,NA,NA,FALSE,3.6866460912172,5.50315952301025,787.455993652344,0.00290307156100397 +"1/4/2025 2:27:31 AM","224,400","Neat","20250102_Tulum_NeatK562_Seq11",7,"Q96S19","Q96S19",0,87.3341064453125,"DTALLEDLGK","DTALLEDLGK",130.912841796875,47.9610748291016,"directDIA™","_DTALLEDLGK_","_DTALLEDLGK_.2",2.39766435506665e-11,38.9423370361328,0.0230297508339987,0.0292914677411318,0.0954093933105469,-0.0311882346868515,0.457860863457124,"28898.3;22084.1;17136;11781.1","0.362;0.276;0.214;0.147",0.939043760299683,2,"_DTALLEDLGK_.2",537.787475585938,0.315503955632448,130.912841796875,TRUE,TRUE,130.912841796875,NA,543.1328125,NA,1,"y4","noloss",432.245269775391,4,"y",TRUE,NA,NA,0.0954093933105469,0.76876175403595,NA,432.244247362738,FALSE,0.772961139678955,"1;0.238;0.029",NA,NA,NA,TRUE,3.79862140834064,NA,432.245269775391,0.00164193613542277 +"1/4/2025 2:27:31 AM","224,400","Neat","20250102_Tulum_NeatK562_Seq11",7,"Q96S19","Q96S19",0,87.3341064453125,"AFPLAEWQPSDVDQR","AFPLAEWQPSDVDQR",43.7553787231445,70.179313659668,"directDIA™","_AFPLAEWQPSDVDQR_","_AFPLAEWQPSDVDQR_.2",9.85859240859681e-05,47.7194709777832,0.0282889494764049,0.020517785102129,0.0631790161132813,0.240982368588448,0.199373575703551,"14539.2;1;14814.9;0.8;0.9","0.495;0;0.505;0;0",0.00405980972573161,2,"_AFPLAEWQPSDVDQR_.2",879.925903320313,0.131069453153759,43.7553787231445,TRUE,FALSE,43.7553787231445,NA,416.314514160156,NA,2,"y13","noloss",770.873168945313,13,"y",FALSE,NA,NA,33.7684020996094,1199.65466308594,-0.866557463536955,770.871341273025,FALSE,0,"1;0.8;0.382;0.135;0.039",NA,NA,NA,FALSE,3.69989850299677,1.50435638427734,770.873168945313,0.00285215248378114 +"1/4/2025 2:27:31 AM","224,400","Neat","20250102_Tulum_NeatK562_Seq11",7,"Q96S19","Q96S19",0,87.3341064453125,"AFPLAEWQPSDVDQR","AFPLAEWQPSDVDQR",43.7553787231445,70.179313659668,"directDIA™","_AFPLAEWQPSDVDQR_","_AFPLAEWQPSDVDQR_.2",9.85859240859681e-05,47.7194709777832,0.0282889494764049,0.020517785102129,0.0631790161132813,0.240982368588448,0.199373575703551,"14539.2;1;14814.9;0.8;0.9","0.495;0;0.505;0;0",0.14250236749649,2,"_AFPLAEWQPSDVDQR_.2",879.925903320313,0.131069453153759,43.7553787231445,TRUE,FALSE,43.7553787231445,NA,416.314514160156,NA,1,"y7","noloss",816.384643554688,7,"y",TRUE,NA,NA,0.0631790161132813,0.652698814868927,NA,816.382764618633,FALSE,0.0989540815353394,"1;0.425;0.119;0.025",NA,NA,NA,FALSE,3.70979820396176,NA,816.384643554688,0.00302862228440114 +"1/4/2025 2:27:31 AM","224,400","Neat","20250102_Tulum_NeatK562_Seq11",7,"Q96S19","Q96S19",0,87.3341064453125,"AFPLAEWQPSDVDQR","AFPLAEWQPSDVDQR",43.7553787231445,70.179313659668,"directDIA™","_AFPLAEWQPSDVDQR_","_AFPLAEWQPSDVDQR_.2",9.85859240859681e-05,47.7194709777832,0.0282889494764049,0.020517785102129,0.0631790161132813,0.240982368588448,0.199373575703551,"14539.2;1;14814.9;0.8;0.9","0.495;0;0.505;0;0",0.112991958856583,2,"_AFPLAEWQPSDVDQR_.2",879.925903320313,0.131069453153759,43.7553787231445,TRUE,FALSE,43.7553787231445,NA,416.314514160156,NA,1,"y9","noloss",1130.5224609375,9,"y",FALSE,NA,NA,9.92379665374756,677.187438964844,NA,1130.52001262953,FALSE,0.0457995310425758,"1;0.585;0.217;0.059",NA,NA,NA,FALSE,3.91419340846179,NA,1130.5224609375,0.00442508356471956 +"1/4/2025 2:27:31 AM","224,400","Neat","20250102_Tulum_NeatK562_Seq11",7,"Q96S19","Q96S19",0,87.3341064453125,"AFPLAEWQPSDVDQR","AFPLAEWQPSDVDQR",43.7553787231445,70.179313659668,"directDIA™","_AFPLAEWQPSDVDQR_","_AFPLAEWQPSDVDQR_.2",9.85859240859681e-05,47.7194709777832,0.0282889494764049,0.020517785102129,0.0631790161132813,0.240982368588448,0.199373575703551,"14539.2;1;14814.9;0.8;0.9","0.495;0;0.505;0;0",0.129629999399185,2,"_AFPLAEWQPSDVDQR_.2",879.925903320313,0.131069453153759,43.7553787231445,TRUE,FALSE,43.7553787231445,NA,416.314514160156,NA,1,"y8","noloss",944.443176269531,8,"y",TRUE,NA,NA,0.0631790161132813,0.968071699142456,NA,944.441088529467,FALSE,0.0981086641550064,"1;0.489;0.156;0.037",NA,NA,NA,FALSE,3.78079292791371,NA,944.443176269531,0.00357074408165621 +"1/4/2025 2:27:31 AM","224,400","Neat","20250102_Tulum_NeatK562_Seq11",7,"Q96S19","Q96S19",0,87.3341064453125,"AFPLAEWQPSDVDQR","AFPLAEWQPSDVDQR",43.7553787231445,70.179313659668,"directDIA™","_AFPLAEWQPSDVDQR_","_AFPLAEWQPSDVDQR_.2",9.85859240859681e-05,47.7194709777832,0.0282889494764049,0.020517785102129,0.0631790161132813,0.240982368588448,0.199373575703551,"14539.2;1;14814.9;0.8;0.9","0.495;0;0.505;0;0",0.077874019742012,2,"_AFPLAEWQPSDVDQR_.2",879.925903320313,0.131069453153759,43.7553787231445,TRUE,FALSE,43.7553787231445,NA,416.314514160156,NA,1,"y10","noloss",1259.56506347656,10,"y",FALSE,NA,NA,0.0631790161132813,0.780190825462341,NA,1259.56247203916,FALSE,0.0457995310425758,"1;0.652;0.264;0.079",NA,NA,NA,FALSE,3.79530986475505,NA,1259.56506347656,0.00478043971071342 +"1/4/2025 2:27:31 AM","224,400","Neat","20250102_Tulum_NeatK562_Seq11",7,"Q96S19","Q96S19",0,87.3341064453125,"AFPLAEWQPSDVDQR","AFPLAEWQPSDVDQR",43.7553787231445,70.179313659668,"directDIA™","_AFPLAEWQPSDVDQR_","_AFPLAEWQPSDVDQR_.2",9.85859240859681e-05,47.7194709777832,0.0282889494764049,0.020517785102129,0.0631790161132813,0.240982368588448,0.199373575703551,"14539.2;1;14814.9;0.8;0.9","0.495;0;0.505;0;0",0.0720344856381416,2,"_AFPLAEWQPSDVDQR_.2",879.925903320313,0.131069453153759,43.7553787231445,TRUE,FALSE,43.7553787231445,NA,416.314514160156,NA,1,"y11","noloss",1330.60217285156,11,"y",TRUE,NA,NA,0.0631790161132813,0.478374481201172,NA,1330.59976653315,FALSE,0.0981086641550064,"1;0.689;0.292;0.091;0.023",NA,NA,NA,FALSE,3.97586837833435,NA,1330.60217285156,0.0052902991031835 +"1/4/2025 2:27:31 AM","224,400","Neat","20250102_Tulum_NeatK562_Seq11",7,"Q96S19","Q96S19",0,87.3341064453125,"VLEVASGSGQHAAHFAR","VLEVASGSGQHAAHFAR",4.79842615127564,1.09695625305176,"directDIA™","_VLEVASGSGQHAAHFAR_","_VLEVASGSGQHAAHFAR_.4",1.66691337943216e-05,19.6211032867432,-0.14711569114667,0.0216005891561508,0.0537338256835938,0.262915313243866,0.0133741324146589,"36735.2;0.9;20582.8;11866;0.9","0.531;0;0.298;0.172;0",0.046204499900341,4,"_VLEVASGSGQHAAHFAR_.4",434.976135253906,0.0986397758126259,4.79842615127564,TRUE,TRUE,4.79842615127564,-0.725781692999231,263.368621826172,-1.47334325313568,2,"y13","noloss",648.813232421875,13,"y",FALSE,NA,NA,4.69095849990845,565.158813476563,NA,648.811437300068,FALSE,0.0400996059179306,"1;0.671;0.279;0.085;0.021",NA,NA,NA,FALSE,4.03302909991871,NA,648.813232421875,0.00261668264676974 +"1/4/2025 2:27:31 AM","224,400","Neat","20250102_Tulum_NeatK562_Seq11",7,"Q96S19","Q96S19",0,87.3341064453125,"VLEVASGSGQHAAHFAR","VLEVASGSGQHAAHFAR",4.79842615127564,1.09695625305176,"directDIA™","_VLEVASGSGQHAAHFAR_","_VLEVASGSGQHAAHFAR_.4",1.66691337943216e-05,19.6211032867432,-0.14711569114667,0.0216005891561508,0.0537338256835938,0.262915313243866,0.0133741324146589,"36735.2;0.9;20582.8;11866;0.9","0.531;0;0.298;0.172;0",0.0646810978651047,4,"_VLEVASGSGQHAAHFAR_.4",434.976135253906,0.0986397758126259,4.79842615127564,TRUE,TRUE,4.79842615127564,-0.725781692999231,263.368621826172,-1.47334325313568,2,"y12","noloss",613.294677734375,12,"y",TRUE,NA,NA,0.0537338256835938,0.990550518035889,NA,613.292929918372,FALSE,0.369969874620438,"1;0.634;0.251;0.074",NA,NA,NA,TRUE,3.94989835605304,NA,613.294677734375,0.00242245163935909 +"1/4/2025 2:27:31 AM","224,400","Neat","20250102_Tulum_NeatK562_Seq11",7,"Q96S19","Q96S19",0,87.3341064453125,"VLEVASGSGQHAAHFAR","VLEVASGSGQHAAHFAR",4.79842615127564,1.09695625305176,"directDIA™","_VLEVASGSGQHAAHFAR_","_VLEVASGSGQHAAHFAR_.4",1.66691337943216e-05,19.6211032867432,-0.14711569114667,0.0216005891561508,0.0537338256835938,0.262915313243866,0.0133741324146589,"36735.2;0.9;20582.8;11866;0.9","0.531;0;0.298;0.172;0",0.0166550446301699,4,"_VLEVASGSGQHAAHFAR_.4",434.976135253906,0.0986397758126259,4.79842615127564,TRUE,TRUE,4.79842615127564,-0.725781692999231,263.368621826172,-1.47334325313568,2,"y11","noloss",569.778686523438,11,"y",FALSE,NA,NA,0.0537338256835938,0.779110193252564,NA,569.777041977379,FALSE,0.335176974534988,"1;0.589;0.22;0.061",NA,NA,NA,TRUE,3.86869602690034,NA,569.778686523438,0.00220430054076572 +"1/4/2025 2:27:31 AM","224,400","Neat","20250102_Tulum_NeatK562_Seq11",7,"Q96S19","Q96S19",0,87.3341064453125,"VLEVASGSGQHAAHFAR","VLEVASGSGQHAAHFAR",4.79842615127564,1.09695625305176,"directDIA™","_VLEVASGSGQHAAHFAR_","_VLEVASGSGQHAAHFAR_.4",1.66691337943216e-05,19.6211032867432,-0.14711569114667,0.0216005891561508,0.0537338256835938,0.262915313243866,0.0133741324146589,"36735.2;0.9;20582.8;11866;0.9","0.531;0;0.298;0.172;0",0.066396489739418,4,"_VLEVASGSGQHAAHFAR_.4",434.976135253906,0.0986397758126259,4.79842615127564,TRUE,TRUE,4.79842615127564,-0.725781692999231,263.368621826172,-1.47334325313568,1,"y6","noloss",672.357604980469,6,"y",FALSE,NA,NA,0.0537338256835938,0.719399273395538,NA,672.355759778004,FALSE,0,"1;0.354;0.082;0.016",NA,NA,NA,FALSE,3.98902351335933,NA,672.357604980469,0.00268205029565305 +"1/4/2025 2:27:31 AM","224,400","Neat","20250102_Tulum_NeatK562_Seq11",7,"Q96S19","Q96S19",0,87.3341064453125,"VLEVASGSGQHAAHFAR","VLEVASGSGQHAAHFAR",4.79842615127564,1.09695625305176,"directDIA™","_VLEVASGSGQHAAHFAR_","_VLEVASGSGQHAAHFAR_.4",1.66691337943216e-05,19.6211032867432,-0.14711569114667,0.0216005891561508,0.0537338256835938,0.262915313243866,0.0133741324146589,"36735.2;0.9;20582.8;11866;0.9","0.531;0;0.298;0.172;0",0.121028818190098,4,"_VLEVASGSGQHAAHFAR_.4",434.976135253906,0.0986397758126259,4.79842615127564,TRUE,TRUE,4.79842615127564,-0.725781692999231,263.368621826172,-1.47334325313568,2,"y14","noloss",698.347473144531,14,"y",TRUE,NA,NA,0.0537338256835938,0.667801201343536,NA,698.345627111029,FALSE,0.249771386384964,"1;0.723;0.319;0.104;0.027",NA,NA,NA,FALSE,3.9438927268713,NA,698.347473144531,0.00275420752016367 +"1/4/2025 2:27:31 AM","224,400","Neat","20250102_Tulum_NeatK562_Seq11",7,"Q96S19","Q96S19",0,87.3341064453125,"VLEVASGSGQHAAHFAR","VLEVASGSGQHAAHFAR",4.79842615127564,1.09695625305176,"directDIA™","_VLEVASGSGQHAAHFAR_","_VLEVASGSGQHAAHFAR_.4",1.66691337943216e-05,19.6211032867432,-0.14711569114667,0.0216005891561508,0.0537338256835938,0.262915313243866,0.0133741324146589,"36735.2;0.9;20582.8;11866;0.9","0.531;0;0.298;0.172;0",0.000935708696488291,4,"_VLEVASGSGQHAAHFAR_.4",434.976135253906,0.0986397758126259,4.79842615127564,TRUE,TRUE,4.79842615127564,-0.725781692999231,263.368621826172,-1.47334325313568,1,"y5","noloss",601.320495605469,5,"y",TRUE,NA,NA,56.5570259094238,1969.83996582031,-0.594130014926419,601.318734535412,FALSE,0.249771386384964,"1;0.319;0.065",NA,NA,NA,FALSE,3.91813927201498,2.33454298973084,601.320495605469,0.0023560574488993 +"1/4/2025 2:27:31 AM","224,400","Neat","20250102_Tulum_NeatK562_Seq11",7,"Q9UFW8","Q9UFW8",0,316.154479980469,"VSVIQDFVK","VSVIQDFVK",514.472351074219,52.5564918518067,"directDIA™","_VSVIQDFVK_","_VSVIQDFVK_.2",2.40919712486741e-08,40.8565292358399,0.037026742809239,0.0833853185176849,0.114776611328125,0.358153849840164,0.586186448733012,"115998.4;57373.9;21257.2;0.9","0.596;0.295;0.109;0",0.000835830403957516,2,"_VSVIQDFVK_.2",517.797668457031,0.546542304754257,514.472351074219,TRUE,TRUE,514.472351074219,0.138356824778209,488.380767822266,-0.707247197628021,1,"y6","noloss",749.419189453125,6,"y",FALSE,NA,NA,245.901580810547,4768.43115234375,1.09541283809373,749.417263792425,FALSE,0.00781040359288454,"1;0.392;0.101;0.02",NA,NA,NA,FALSE,3.73426095162021,3.66494750976563,749.419189453125,0.00279852681556967 +"1/4/2025 2:27:31 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AM","223,400","1to2","20250102_Tulum_1to2K562_Seq14",7,"Q9UFW8","Q9UFW8",0,159.042877197266,"MCLEANIPLEK","MCLEANIPLEK",60.2432556152344,48.6897315979004,"directDIA™","_MC[Carbamidomethyl (C)]LEANIPLEK_","_MC[Carbamidomethyl (C)]LEANIPLEK_.2",1.12793222810248e-11,39.2660827636719,0.0775849832334501,0.0236404817551374,0.0568504333496094,0.00178942829370499,0.37578509002924,"22582.3;0.9;22535.1;1;0.9","0.5;0;0.499;0;0",0.0174911096692085,2,"_MC[Carbamidomethyl (C)]LEANIPLEK_.2",659.330688476563,0.268600246310234,60.2432556152344,TRUE,FALSE,60.2432556152344,NA,327.460815429688,NA,1,"b3","noloss",405.162475585938,3,"b",TRUE,NA,NA,5.82539701461792,219.909484863281,-0.900156014615698,405.161561560921,FALSE,0.179606586694717,"1;0.226;0.024",NA,NA,NA,FALSE,4.47622672573601,1.35579288005829,405.162475585938,0.00181359910148314 +"1/4/2025 6:30:31 AM","223,400","1to2","20250102_Tulum_1to2K562_Seq14",7,"Q9UFW8","Q9UFW8",0,159.042877197266,"MCLEANIPLEK","MCLEANIPLEK",60.2432556152344,48.6897315979004,"directDIA™","_MC[Carbamidomethyl (C)]LEANIPLEK_","_MC[Carbamidomethyl (C)]LEANIPLEK_.2",1.12793222810248e-11,39.2660827636719,0.0775849832334501,0.0236404817551374,0.0568504333496094,0.00178942829370499,0.37578509002924,"22582.3;0.9;22535.1;1;0.9","0.5;0;0.499;0;0",0.00524630350992084,2,"_MC[Carbamidomethyl (C)]LEANIPLEK_.2",659.330688476563,0.268600246310234,60.2432556152344,TRUE,FALSE,60.2432556152344,NA,327.460815429688,NA,1,"y8","noloss",913.498901367188,8,"y",FALSE,NA,NA,17.5561618804932,579.205200195313,0.455764632580003,913.496998370966,FALSE,0.0364063903689384,"1;0.474;0.147;0.034",NA,NA,NA,FALSE,4.42873084688959,2.53895854949951,913.498901367188,0.00404564076308461 +"1/4/2025 6:30:31 AM","223,400","1to2","20250102_Tulum_1to2K562_Seq14",7,"Q9UFW8","Q9UFW8",0,159.042877197266,"MCLEANIPLEK","MCLEANIPLEK",60.2432556152344,48.6897315979004,"directDIA™","_MC[Carbamidomethyl (C)]LEANIPLEK_","_MC[Carbamidomethyl (C)]LEANIPLEK_.2",1.12793222810248e-11,39.2660827636719,0.0775849832334501,0.0236404817551374,0.0568504333496094,0.00178942829370499,0.37578509002924,"22582.3;0.9;22535.1;1;0.9","0.5;0;0.499;0;0",0.150115475058556,2,"_MC[Carbamidomethyl (C)]LEANIPLEK_.2",659.330688476563,0.268600246310234,60.2432556152344,TRUE,FALSE,60.2432556152344,NA,327.460815429688,NA,1,"y5","noloss",599.376281738281,5,"y",TRUE,NA,NA,2.39472365379334,120.144683837891,NA,599.374731733473,FALSE,0.249776408076286,"1;0.318;0.065",NA,NA,NA,FALSE,4.03690510430069,NA,599.376281738281,0.00241962517114603 +"1/4/2025 7:51:32 AM","223,900","Neat","20250102_Tulum_NeatK562_Seq15",8,"Q96DR4","Q96DR4",0,NA,"MEGLSDVASFATK","MEGLSDVASFATK",NA,88.646858215332,"directDIA™","_[Acetyl (Protein 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AM","223,900","Neat","20250102_Tulum_NeatK562_Seq15",8,"Q96S19","Q96S19",0,62.004035949707,"ASGLLLER","ASGLLLER",160.894882202148,20.7292003631592,"directDIA™","_ASGLLLER_","_ASGLLLER_.2",7.71307468027878e-16,27.7245922088623,0.0570886033786486,0.0991044044494629,0.0569248199462891,-0.238349631428719,0.549738397200902,"38998.9;28466.7;23976.7;15358.6","0.365;0.267;0.224;0.144",0.001463349792175,2,"_ASGLLLER_.2",429.755798339844,0.327434957027435,160.894882202148,TRUE,TRUE,160.894882202148,0.180196932325531,1615.88000488281,-0.568091511726379,1,"y3","noloss",417.24560546875,3,"y",FALSE,NA,NA,99.4114227294922,2127.80541992188,0.843268606043118,417.244645062235,FALSE,0.055495522916317,"1;0.231;0.026",NA,NA,NA,FALSE,3.69330382351294,3.14504408836365,417.24560546875,0.00154101479002171 +"1/4/2025 7:51:32 AM","223,900","Neat","20250102_Tulum_NeatK562_Seq15",8,"Q96S19","Q96S19",0,62.004035949707,"ASGLLLER","ASGLLLER",160.894882202148,20.7292003631592,"directDIA™","_ASGLLLER_","_ASGLLLER_.2",7.71307468027878e-16,27.7245922088623,0.0570886033786486,0.0991044044494629,0.0569248199462891,-0.238349631428719,0.549738397200902,"38998.9;28466.7;23976.7;15358.6","0.365;0.267;0.224;0.144",0.00183770433068275,2,"_ASGLLLER_.2",429.755798339844,0.327434957027435,160.894882202148,TRUE,TRUE,160.894882202148,0.180196932325531,1615.88000488281,-0.568091511726379,1,"y6","noloss",700.435180664063,6,"y",FALSE,NA,NA,26.4015960693359,904.116882324219,0.101628757775105,700.433481828708,FALSE,0.055495522916317,"1;0.367;0.089;0.017",NA,NA,NA,FALSE,3.68904431075673,2.52702832221985,700.435180664063,0.00258393641828262 +"1/4/2025 7:51:32 AM","223,900","Neat","20250102_Tulum_NeatK562_Seq15",8,"Q96S19","Q96S19",0,62.004035949707,"ASGLLLER","ASGLLLER",160.894882202148,20.7292003631592,"directDIA™","_ASGLLLER_","_ASGLLLER_.2",7.71307468027878e-16,27.7245922088623,0.0570886033786486,0.0991044044494629,0.0569248199462891,-0.238349631428719,0.549738397200902,"38998.9;28466.7;23976.7;15358.6","0.365;0.267;0.224;0.144",0.0188980363309383,2,"_ASGLLLER_.2",429.755798339844,0.327434957027435,160.894882202148,TRUE,TRUE,160.894882202148,0.180196932325531,1615.88000488281,-0.568091511726379,1,"b4","noloss",329.181945800781,4,"b",TRUE,NA,NA,3.8271656036377,193.382354736328,-2.08800863898945,329.181166914927,FALSE,0,"1;0.19;0.01",NA,NA,NA,FALSE,4.23771799530695,0.27812197804451,329.181945800781,0.00139498025545013 +"1/4/2025 7:51:32 AM","223,900","Neat","20250102_Tulum_NeatK562_Seq15",8,"Q96S19","Q96S19",0,62.004035949707,"ASGLLLER","ASGLLLER",160.894882202148,20.7292003631592,"directDIA™","_ASGLLLER_","_ASGLLLER_.2",7.71307468027878e-16,27.7245922088623,0.0570886033786486,0.0991044044494629,0.0569248199462891,-0.238349631428719,0.549738397200902,"38998.9;28466.7;23976.7;15358.6","0.365;0.267;0.224;0.144",0.0837568640708923,2,"_ASGLLLER_.2",429.755798339844,0.327434957027435,160.894882202148,TRUE,TRUE,160.894882202148,0.180196932325531,1615.88000488281,-0.568091511726379,1,"y4","noloss",530.329650878906,4,"y",FALSE,NA,NA,35.0818634033203,1498.15576171875,NA,530.328327304622,FALSE,0.515446126461029,"1;0.285;0.049",NA,NA,NA,TRUE,3.4927089788026,NA,530.329650878906,0.00185228713335 +"1/4/2025 7:51:32 AM","223,900","Neat","20250102_Tulum_NeatK562_Seq15",8,"Q96S19","Q96S19",0,62.004035949707,"ASGLLLER","ASGLLLER",160.894882202148,20.7292003631592,"directDIA™","_ASGLLLER_","_ASGLLLER_.2",7.71307468027878e-16,27.7245922088623,0.0570886033786486,0.0991044044494629,0.0569248199462891,-0.238349631428719,0.549738397200902,"38998.9;28466.7;23976.7;15358.6","0.365;0.267;0.224;0.144",0.0072312499396503,2,"_ASGLLLER_.2",429.755798339844,0.327434957027435,160.894882202148,TRUE,TRUE,160.894882202148,0.180196932325531,1615.88000488281,-0.568091511726379,1,"y7","noloss",787.467224121094,7,"y",TRUE,NA,NA,5.40421056747437,272.749176025391,1.49644837051174,787.465472835014,FALSE,0.107239700853825,"1;0.41;0.111;0.023",NA,NA,NA,FALSE,3.78061158852282,3.72039294242859,787.467224121094,0.0029771077130941 +"1/4/2025 7:51:32 AM","223,900","Neat","20250102_Tulum_NeatK562_Seq15",8,"Q96S19","Q96S19",0,62.004035949707,"DTALLEDLGK","DTALLEDLGK",64.294921875,47.9610748291016,"directDIA™","_DTALLEDLGK_","_DTALLEDLGK_.2",3.37135535077937e-17,38.9436531066895,0.0364601677445506,0.0276454761624336,0.0360908508300781,0.279222369194031,0.431541288892428,"24952.6;31153.4;0.8;0.9","0.445;0.555;0;0",0.0297682415693998,2,"_DTALLEDLGK_.2",537.787475585938,0.252426132559776,64.294921875,FALSE,TRUE,64.294921875,-0.133281272409347,382.169311523438,-1.02143776416779,1,"y6","noloss",674.371948242188,6,"y",FALSE,NA,NA,27.7413806915283,1276.38720703125,2.72243105624872,674.370244129489,FALSE,0.0814375281333923,"1;0.355;0.082;0.016",NA,NA,NA,FALSE,3.61095216043737,5.24938678741455,674.371948242188,0.00243512484344349 +"1/4/2025 7:51:32 AM","223,900","Neat","20250102_Tulum_NeatK562_Seq15",8,"Q96S19","Q96S19",0,62.004035949707,"DTALLEDLGK","DTALLEDLGK",64.294921875,47.9610748291016,"directDIA™","_DTALLEDLGK_","_DTALLEDLGK_.2",3.37135535077937e-17,38.9436531066895,0.0364601677445506,0.0276454761624336,0.0360908508300781,0.279222369194031,0.431541288892428,"24952.6;31153.4;0.8;0.9","0.445;0.555;0;0",0.0107312928885221,2,"_DTALLEDLGK_.2",537.787475585938,0.252426132559776,64.294921875,FALSE,TRUE,64.294921875,-0.133281272409347,382.169311523438,-1.02143776416779,1,"y8","noloss",858.493103027344,8,"y",TRUE,NA,NA,9.19372940063477,825.566040039062,NA,858.491188025157,FALSE,0.567877352237701,"1;0.446;0.131;0.029",NA,NA,NA,TRUE,3.74520776156071,NA,858.493103027344,0.00321523503270435 +"1/4/2025 7:51:32 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AM","224,700","Neat","20250102_Tulum_NeatK562_Seq16",9,"Q96S19","Q96S19",0,73.9696578979492,"ASGLLLER","ASGLLLER",290.350219726563,20.7292003631592,"directDIA™","_ASGLLLER_","_ASGLLLER_.2",5.11347436358414e-20,27.7411708831787,0.0655653363527904,0.0957885012030602,0.093109130859375,0.312225878238678,0.649887084960938,"54998.2;53571.2;24191.9;16593.7","0.368;0.359;0.162;0.111",0.000577556958887726,2,"_ASGLLLER_.2",429.755798339844,0.576722991466522,290.350219726563,TRUE,TRUE,290.350219726563,-0.200990593021771,968.050842285156,-1.6332631111145,1,"y3","noloss",417.24560546875,3,"y",FALSE,NA,NA,173.446533203125,3152.29443359375,1.26794187275014,417.244517078891,FALSE,0.0379693992435932,"1;0.231;0.026",NA,NA,NA,FALSE,3.72751390947733,3.87644982337952,417.24560546875,0.00155528879805306 +"1/4/2025 9:12:33 AM","224,700","Neat","20250102_Tulum_NeatK562_Seq16",9,"Q96S19","Q96S19",0,73.9696578979492,"ASGLLLER","ASGLLLER",290.350219726563,20.7292003631592,"directDIA™","_ASGLLLER_","_ASGLLLER_.2",5.11347436358414e-20,27.7411708831787,0.0655653363527904,0.0957885012030602,0.093109130859375,0.312225878238678,0.649887084960938,"54998.2;53571.2;24191.9;16593.7","0.368;0.359;0.162;0.111",0.00132936553563923,2,"_ASGLLLER_.2",429.755798339844,0.576722991466522,290.350219726563,TRUE,TRUE,290.350219726563,-0.200990593021771,968.050842285156,-1.6332631111145,1,"y6","noloss",700.435180664063,6,"y",FALSE,NA,NA,57.2873802185059,1220.02514648438,-1.18794356176975,700.433372026261,FALSE,0,"1;0.367;0.089;0.017",NA,NA,NA,FALSE,3.49733299193062,1.39422249794006,700.435180664063,0.00244965506604531 +"1/4/2025 9:12:33 AM","224,700","Neat","20250102_Tulum_NeatK562_Seq16",9,"Q96S19","Q96S19",0,73.9696578979492,"ASGLLLER","ASGLLLER",290.350219726563,20.7292003631592,"directDIA™","_ASGLLLER_","_ASGLLLER_.2",5.11347436358414e-20,27.7411708831787,0.0655653363527904,0.0957885012030602,0.093109130859375,0.312225878238678,0.649887084960938,"54998.2;53571.2;24191.9;16593.7","0.368;0.359;0.162;0.111",0.0422440804541111,2,"_ASGLLLER_.2",429.755798339844,0.576722991466522,290.350219726563,TRUE,TRUE,290.350219726563,-0.200990593021771,968.050842285156,-1.6332631111145,1,"b4","noloss",329.181945800781,4,"b",TRUE,NA,NA,7.27506065368652,511.902099609375,NA,329.181031208482,FALSE,0.704636037349701,"1;0.19;0.01",NA,NA,NA,TRUE,4.21826051791265,NA,329.181945800781,0.0013885752051811 +"1/4/2025 9:12:33 AM","224,700","Neat","20250102_Tulum_NeatK562_Seq16",9,"Q96S19","Q96S19",0,73.9696578979492,"ASGLLLER","ASGLLLER",290.350219726563,20.7292003631592,"directDIA™","_ASGLLLER_","_ASGLLLER_.2",5.11347436358414e-20,27.7411708831787,0.0655653363527904,0.0957885012030602,0.093109130859375,0.312225878238678,0.649887084960938,"54998.2;53571.2;24191.9;16593.7","0.368;0.359;0.162;0.111",0.00288724876008928,2,"_ASGLLLER_.2",429.755798339844,0.576722991466522,290.350219726563,TRUE,TRUE,290.350219726563,-0.200990593021771,968.050842285156,-1.6332631111145,1,"y4","noloss",530.329650878906,4,"y",FALSE,NA,NA,59.6163215637207,1082.79077148438,0.304628950099745,530.328164482985,FALSE,0.150671899318695,"1;0.285;0.049",NA,NA,NA,FALSE,3.92377687301076,3.10740542411804,530.329650878906,0.00208089521919052 +"1/4/2025 9:12:33 AM","224,700","Neat","20250102_Tulum_NeatK562_Seq16",9,"Q96S19","Q96S19",0,73.9696578979492,"ASGLLLER","ASGLLLER",290.350219726563,20.7292003631592,"directDIA™","_ASGLLLER_","_ASGLLLER_.2",5.11347436358414e-20,27.7411708831787,0.0655653363527904,0.0957885012030602,0.093109130859375,0.312225878238678,0.649887084960938,"54998.2;53571.2;24191.9;16593.7","0.368;0.359;0.162;0.111",0.00862185843288899,2,"_ASGLLLER_.2",429.755798339844,0.576722991466522,290.350219726563,TRUE,TRUE,290.350219726563,-0.200990593021771,968.050842285156,-1.6332631111145,1,"y7","noloss",787.467224121094,7,"y",TRUE,NA,NA,11.2446784973145,328.188415527344,-0.198864263992349,787.465358538014,FALSE,0.0379693992435932,"1;0.41;0.111;0.023",NA,NA,NA,FALSE,3.43971489381618,2.17022919654846,787.467224121094,0.00270866273920141 +"1/4/2025 9:12:33 AM","224,700","Neat","20250102_Tulum_NeatK562_Seq16",9,"Q96S19","Q96S19",0,73.9696578979492,"DTALLEDLGK","DTALLEDLGK",97.736328125,47.9610748291016,"directDIA™","_DTALLEDLGK_","_DTALLEDLGK_.2",3.5695066305474e-13,38.9068412780762,0.0292942808075196,0.0524779334664345,0.055084228515625,0.133868888020515,0.447694191088279,"36239.1;16819.1;15783.3;13676.4","0.439;0.204;0.191;0.166",0.00209909328259528,2,"_DTALLEDLGK_.2",537.787475585938,0.261014806479216,97.736328125,TRUE,TRUE,97.736328125,NA,402.403137207031,NA,1,"y6","noloss",674.371948242188,6,"y",FALSE,NA,NA,61.479118347168,1953.26513671875,-3.21316767951259,674.370208623718,FALSE,0.0861687660217285,"1;0.355;0.082;0.016",NA,NA,NA,FALSE,3.63551164085316,-0.633546650409699,674.371948242188,0.0024516870680993 +"1/4/2025 9:12:33 AM","224,700","Neat","20250102_Tulum_NeatK562_Seq16",9,"Q96S19","Q96S19",0,73.9696578979492,"DTALLEDLGK","DTALLEDLGK",97.736328125,47.9610748291016,"directDIA™","_DTALLEDLGK_","_DTALLEDLGK_.2",3.5695066305474e-13,38.9068412780762,0.0292942808075196,0.0524779334664345,0.055084228515625,0.133868888020515,0.447694191088279,"36239.1;16819.1;15783.3;13676.4","0.439;0.204;0.191;0.166",0.00484392559155822,2,"_DTALLEDLGK_.2",537.787475585938,0.261014806479216,97.736328125,TRUE,TRUE,97.736328125,NA,402.403137207031,NA,1,"y8","noloss",858.493103027344,8,"y",TRUE,NA,NA,16.1448001861572,817.658264160156,NA,858.491155525891,FALSE,0,"1;0.446;0.131;0.029",NA,NA,NA,FALSE,4.00274754427942,NA,858.493103027344,0.00343633115992352 +"1/4/2025 9:12:33 AM","224,700","Neat","20250102_Tulum_NeatK562_Seq16",9,"Q96S19","Q96S19",0,73.9696578979492,"DTALLEDLGK","DTALLEDLGK",97.736328125,47.9610748291016,"directDIA™","_DTALLEDLGK_","_DTALLEDLGK_.2",3.5695066305474e-13,38.9068412780762,0.0292942808075196,0.0524779334664345,0.055084228515625,0.133868888020515,0.447694191088279,"36239.1;16819.1;15783.3;13676.4","0.439;0.204;0.191;0.166",0.0051824189722538,2,"_DTALLEDLGK_.2",537.787475585938,0.261014806479216,97.736328125,TRUE,TRUE,97.736328125,NA,402.403137207031,NA,1,"b4","noloss",401.203063964844,4,"b",TRUE,NA,NA,14.695086479187,673.536804199219,NA,401.202086843609,FALSE,0.369888424873352,"1;0.224;0.023",NA,NA,NA,TRUE,3.75809348938861,NA,401.203063964844,0.00150775862260904 +"1/4/2025 9:12:33 AM","224,700","Neat","20250102_Tulum_NeatK562_Seq16",9,"Q96S19","Q96S19",0,73.9696578979492,"DTALLEDLGK","DTALLEDLGK",97.736328125,47.9610748291016,"directDIA™","_DTALLEDLGK_","_DTALLEDLGK_.2",3.5695066305474e-13,38.9068412780762,0.0292942808075196,0.0524779334664345,0.055084228515625,0.133868888020515,0.447694191088279,"36239.1;16819.1;15783.3;13676.4","0.439;0.204;0.191;0.166",0.0103261033073068,2,"_DTALLEDLGK_.2",537.787475585938,0.261014806479216,97.736328125,TRUE,TRUE,97.736328125,NA,402.403137207031,NA,1,"y5","noloss",561.287841796875,5,"y",FALSE,NA,NA,15.881986618042,602.665649414063,0.190522534994992,561.28630078537,FALSE,0.0861687660217285,"1;0.3;0.056",NA,NA,NA,FALSE,3.93371905441142,2.93601441383362,561.287841796875,0.00220794867828583 +"1/4/2025 9:12:33 AM","224,700","Neat","20250102_Tulum_NeatK562_Seq16",9,"Q96S19","Q96S19",0,73.9696578979492,"DTALLEDLGK","DTALLEDLGK",97.736328125,47.9610748291016,"directDIA™","_DTALLEDLGK_","_DTALLEDLGK_.2",3.5695066305474e-13,38.9068412780762,0.0292942808075196,0.0524779334664345,0.055084228515625,0.133868888020515,0.447694191088279,"36239.1;16819.1;15783.3;13676.4","0.439;0.204;0.191;0.166",0.00804519839584827,2,"_DTALLEDLGK_.2",537.787475585938,0.261014806479216,97.736328125,TRUE,TRUE,97.736328125,NA,402.403137207031,NA,1,"y7","noloss",787.455993652344,7,"y",FALSE,NA,NA,20.3752250671387,907.919677734375,1.89331759037833,787.454188654909,FALSE,0.124251641333103,"1;0.41;0.111;0.023",NA,NA,NA,FALSE,3.43967355353316,4.18550157546997,787.455993652344,0.00270859155593714 +"1/4/2025 9:12:33 AM","224,700","Neat","20250102_Tulum_NeatK562_Seq16",9,"Q96S19","Q96S19",0,73.9696578979492,"DTALLEDLGK","DTALLEDLGK",97.736328125,47.9610748291016,"directDIA™","_DTALLEDLGK_","_DTALLEDLGK_.2",3.5695066305474e-13,38.9068412780762,0.0292942808075196,0.0524779334664345,0.055084228515625,0.133868888020515,0.447694191088279,"36239.1;16819.1;15783.3;13676.4","0.439;0.204;0.191;0.166",0.00333472713828087,2,"_DTALLEDLGK_.2",537.787475585938,0.261014806479216,97.736328125,TRUE,TRUE,97.736328125,NA,402.403137207031,NA,1,"y4","noloss",432.245269775391,4,"y",TRUE,NA,NA,4.01353311538696,150.633483886719,NA,432.244191235391,FALSE,0.459530979394913,"1;0.238;0.029",NA,NA,NA,TRUE,3.70097556208535,NA,432.245269775391,0.00159972918026571 +"1/4/2025 9:12:33 AM","224,700","Neat","20250102_Tulum_NeatK562_Seq16",9,"Q96S19","Q96S19",0,73.9696578979492,"AFPLAEWQPSDVDQR","AFPLAEWQPSDVDQR",50.2029838562012,70.179313659668,"directDIA™","_AFPLAEWQPSDVDQR_","_AFPLAEWQPSDVDQR_.2",2.17534157492435e-07,47.6642417907715,-0.0046003317090495,0.0230551473796368,0.087188720703125,0.136832565069199,0.37946146974961,"0.9;16435.2;0.9;0.8;0.7","0;1;0;0;0",0.0110430754721165,2,"_AFPLAEWQPSDVDQR_.2",879.925903320313,0.285925804078579,50.2029838562012,TRUE,TRUE,50.2029838562012,NA,774.203002929688,NA,2,"y13","noloss",770.873168945313,13,"y",FALSE,NA,NA,46.1486282348633,1056.66833496094,-0.798003514540424,770.871455154375,FALSE,0.549094974994659,"1;0.8;0.382;0.135;0.039",NA,NA,NA,TRUE,3.37731678104812,1.42517971992493,770.873168945313,0.00260348288953875 +"1/4/2025 9:12:33 AM","224,700","Neat","20250102_Tulum_NeatK562_Seq16",9,"Q96S19","Q96S19",0,73.9696578979492,"AFPLAEWQPSDVDQR","AFPLAEWQPSDVDQR",50.2029838562012,70.179313659668,"directDIA™","_AFPLAEWQPSDVDQR_","_AFPLAEWQPSDVDQR_.2",2.17534157492435e-07,47.6642417907715,-0.0046003317090495,0.0230551473796368,0.087188720703125,0.136832565069199,0.37946146974961,"0.9;16435.2;0.9;0.8;0.7","0;1;0;0;0",0.00441475631669164,2,"_AFPLAEWQPSDVDQR_.2",879.925903320313,0.285925804078579,50.2029838562012,TRUE,TRUE,50.2029838562012,NA,774.203002929688,NA,1,"y7","noloss",816.384643554688,7,"y",TRUE,NA,NA,36.1900444030762,1022.37292480469,2.00020834853282,816.38291955707,FALSE,0.476616650819778,"1;0.425;0.119;0.025",NA,NA,NA,TRUE,3.60510492495422,4.11195087432861,816.384643554688,0.002943152299136 +"1/4/2025 9:12:33 AM","224,700","Neat","20250102_Tulum_NeatK562_Seq16",9,"Q96S19","Q96S19",0,73.9696578979492,"AFPLAEWQPSDVDQR","AFPLAEWQPSDVDQR",50.2029838562012,70.179313659668,"directDIA™","_AFPLAEWQPSDVDQR_","_AFPLAEWQPSDVDQR_.2",2.17534157492435e-07,47.6642417907715,-0.0046003317090495,0.0230551473796368,0.087188720703125,0.136832565069199,0.37946146974961,"0.9;16435.2;0.9;0.8;0.7","0;1;0;0;0",0.145926624536514,2,"_AFPLAEWQPSDVDQR_.2",879.925903320313,0.285925804078579,50.2029838562012,TRUE,TRUE,50.2029838562012,NA,774.203002929688,NA,1,"y9","noloss",1130.5224609375,9,"y",FALSE,NA,NA,3.96716594696045,203.038070678711,NA,1130.52014191137,FALSE,0.44589376449585,"1;0.585;0.217;0.059",NA,NA,NA,TRUE,4.27571059988724,NA,1130.5224609375,0.00483378686964108 +"1/4/2025 9:12:33 AM","224,700","Neat","20250102_Tulum_NeatK562_Seq16",9,"Q96S19","Q96S19",0,73.9696578979492,"AFPLAEWQPSDVDQR","AFPLAEWQPSDVDQR",50.2029838562012,70.179313659668,"directDIA™","_AFPLAEWQPSDVDQR_","_AFPLAEWQPSDVDQR_.2",2.17534157492435e-07,47.6642417907715,-0.0046003317090495,0.0230551473796368,0.087188720703125,0.136832565069199,0.37946146974961,"0.9;16435.2;0.9;0.8;0.7","0;1;0;0;0",0.000798207183834165,2,"_AFPLAEWQPSDVDQR_.2",879.925903320313,0.285925804078579,50.2029838562012,TRUE,TRUE,50.2029838562012,NA,774.203002929688,NA,1,"y8","noloss",944.443176269531,8,"y",TRUE,NA,NA,14.9446640014648,255.010162353516,0.359271478282186,944.441135209271,FALSE,0,"1;0.489;0.156;0.037",NA,NA,NA,FALSE,4.59428381994799,2.52039623260498,944.443176269531,0.00433904000359539 +"1/4/2025 9:12:33 AM","224,700","Neat","20250102_Tulum_NeatK562_Seq16",9,"Q96S19","Q96S19",0,73.9696578979492,"AFPLAEWQPSDVDQR","AFPLAEWQPSDVDQR",50.2029838562012,70.179313659668,"directDIA™","_AFPLAEWQPSDVDQR_","_AFPLAEWQPSDVDQR_.2",2.17534157492435e-07,47.6642417907715,-0.0046003317090495,0.0230551473796368,0.087188720703125,0.136832565069199,0.37946146974961,"0.9;16435.2;0.9;0.8;0.7","0;1;0;0;0",0.00396499317139387,2,"_AFPLAEWQPSDVDQR_.2",879.925903320313,0.285925804078579,50.2029838562012,TRUE,TRUE,50.2029838562012,NA,774.203002929688,NA,1,"y10","noloss",1259.56506347656,10,"y",FALSE,NA,NA,0.087188720703125,0.894659876823425,NA,1259.56281257496,FALSE,0.476616650819778,"1;0.652;0.264;0.079",NA,NA,NA,TRUE,4.26347493093812,NA,1259.56506347656,0.0053701240720178 +"1/4/2025 9:12:33 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AM","224,700","Neat","20250102_Tulum_NeatK562_Seq16",9,"Q96S19","Q96S19",0,73.9696578979492,"VLEVASGSGQHAAHFAR","VLEVASGSGQHAAHFAR",9.81307601928711,1.09695625305176,"directDIA™","_VLEVASGSGQHAAHFAR_","_VLEVASGSGQHAAHFAR_.4",1.3914822162477e-06,19.646354675293,-0.118608178022569,0.0293759666383266,0.0363044738769531,-0.121639281511307,0.359185392657916,"31531.9;11992.6;0.5;13120.6;0.8","0.557;0.212;0;0.232;0",0.00256130984053016,4,"_VLEVASGSGQHAAHFAR_.4",434.976135253906,0.223969703912735,9.81307601928711,TRUE,FALSE,9.81307601928711,0.835528328545703,373.692993164063,-0.350796014070511,2,"y12","noloss",613.294677734375,12,"y",TRUE,NA,NA,16.3307704925537,715.851196289063,0.240558399492119,613.292811106986,FALSE,0.102381736040115,"1;0.634;0.251;0.074",NA,NA,NA,FALSE,3.84295871014472,3.2841637134552,613.294677734375,0.00235686612368472 +"1/4/2025 9:12:33 AM","224,700","Neat","20250102_Tulum_NeatK562_Seq16",9,"Q96S19","Q96S19",0,73.9696578979492,"VLEVASGSGQHAAHFAR","VLEVASGSGQHAAHFAR",9.81307601928711,1.09695625305176,"directDIA™","_VLEVASGSGQHAAHFAR_","_VLEVASGSGQHAAHFAR_.4",1.3914822162477e-06,19.646354675293,-0.118608178022569,0.0293759666383266,0.0363044738769531,-0.121639281511307,0.359185392657916,"31531.9;11992.6;0.5;13120.6;0.8","0.557;0.212;0;0.232;0",0.00749345403164625,4,"_VLEVASGSGQHAAHFAR_.4",434.976135253906,0.223969703912735,9.81307601928711,TRUE,FALSE,9.81307601928711,0.835528328545703,373.692993164063,-0.350796014070511,2,"y11","noloss",569.778686523438,11,"y",FALSE,NA,NA,9.7404670715332,395.481048583984,1.34544593842004,569.776950686043,FALSE,0,"1;0.589;0.22;0.061",NA,NA,NA,FALSE,3.91881883769383,4.39195346832275,569.778686523438,0.0022328594500645 +"1/4/2025 9:12:33 AM","224,700","Neat","20250102_Tulum_NeatK562_Seq16",9,"Q96S19","Q96S19",0,73.9696578979492,"VLEVASGSGQHAAHFAR","VLEVASGSGQHAAHFAR",9.81307601928711,1.09695625305176,"directDIA™","_VLEVASGSGQHAAHFAR_","_VLEVASGSGQHAAHFAR_.4",1.3914822162477e-06,19.646354675293,-0.118608178022569,0.0293759666383266,0.0363044738769531,-0.121639281511307,0.359185392657916,"31531.9;11992.6;0.5;13120.6;0.8","0.557;0.212;0;0.232;0",0.0491119176149368,4,"_VLEVASGSGQHAAHFAR_.4",434.976135253906,0.223969703912735,9.81307601928711,TRUE,FALSE,9.81307601928711,0.835528328545703,373.692993164063,-0.350796014070511,1,"y6","noloss",672.357604980469,6,"y",FALSE,NA,NA,0.0363044738769531,0.743031799793243,NA,672.355704609701,FALSE,0.0554801262915134,"1;0.354;0.082;0.016",NA,NA,NA,FALSE,3.646636993215,NA,672.357604980469,0.00245184411499122 +"1/4/2025 9:12:33 AM","224,700","Neat","20250102_Tulum_NeatK562_Seq16",9,"Q96S19","Q96S19",0,73.9696578979492,"VLEVASGSGQHAAHFAR","VLEVASGSGQHAAHFAR",9.81307601928711,1.09695625305176,"directDIA™","_VLEVASGSGQHAAHFAR_","_VLEVASGSGQHAAHFAR_.4",1.3914822162477e-06,19.646354675293,-0.118608178022569,0.0293759666383266,0.0363044738769531,-0.121639281511307,0.359185392657916,"31531.9;11992.6;0.5;13120.6;0.8","0.557;0.212;0;0.232;0",0.00323314173147082,4,"_VLEVASGSGQHAAHFAR_.4",434.976135253906,0.223969703912735,9.81307601928711,TRUE,FALSE,9.81307601928711,0.835528328545703,373.692993164063,-0.350796014070511,2,"y14","noloss",698.347473144531,14,"y",TRUE,NA,NA,14.0197486877441,715.114501953125,-1.78404787697702,698.345555875921,FALSE,0.266539394855499,"1;0.723;0.319;0.104;0.027",NA,NA,NA,FALSE,3.50802133170215,0.961393475532532,698.347473144531,0.00244981783273131 +"1/4/2025 9:12:33 AM","224,700","Neat","20250102_Tulum_NeatK562_Seq16",9,"Q96S19","Q96S19",0,73.9696578979492,"VLEVASGSGQHAAHFAR","VLEVASGSGQHAAHFAR",9.81307601928711,1.09695625305176,"directDIA™","_VLEVASGSGQHAAHFAR_","_VLEVASGSGQHAAHFAR_.4",1.3914822162477e-06,19.646354675293,-0.118608178022569,0.0293759666383266,0.0363044738769531,-0.121639281511307,0.359185392657916,"31531.9;11992.6;0.5;13120.6;0.8","0.557;0.212;0;0.232;0",0.0370009765028954,4,"_VLEVASGSGQHAAHFAR_.4",434.976135253906,0.223969703912735,9.81307601928711,TRUE,FALSE,9.81307601928711,0.835528328545703,373.692993164063,-0.350796014070511,1,"y5","noloss",601.320495605469,5,"y",TRUE,NA,NA,1.13245749473572,132.652984619141,NA,601.31864140442,FALSE,0.180754408240318,"1;0.319;0.065",NA,NA,NA,FALSE,3.86715247205851,NA,601.320495605469,0.00232539804108014 +"1/4/2025 9:12:33 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AM","224,500","Neat","20250102_Tulum_NeatK562_Seq18",10,"Q96S19","Q96S19",0,58.9639892578125,"ASGLLLER","ASGLLLER",147.137252807617,20.7292003631592,"directDIA™","_ASGLLLER_","_ASGLLLER_.2",2.76849960191243e-06,27.5972366333008,0.0131995940228791,0.0669142752885819,0.11851692199707,0.0601137429475784,0.32915011793375,"41062.2;54025.4;23732.9;12282.2","0.313;0.412;0.181;0.094",0.0279736611992121,2,"_ASGLLLER_.2",429.755798339844,0.292076040804386,147.137252807617,TRUE,TRUE,147.137252807617,0.00714031860345189,2139.43579101563,-1.70427453517914,1,"b4","noloss",329.181945800781,4,"b",TRUE,NA,NA,6.95949363708496,301.748901367188,NA,329.18127150623,FALSE,0.813390791416168,"1;0.19;0.01",NA,NA,NA,TRUE,4.29492067317619,NA,329.181945800781,0.00141381034425614 +"1/4/2025 11:54:38 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PM","224,000","1to2","20250102_Tulum_1to2K562_Seq19",9,"Q9UFW8","Q9UFW8",0,230.405380249023,"MCLEANIPLEK","MCLEANIPLEK",64.4670944213867,48.6897315979004,"directDIA™","_MC[Carbamidomethyl (C)]LEANIPLEK_","_MC[Carbamidomethyl (C)]LEANIPLEK_.2",1.58058043005598e-06,39.1283950805664,0.105295236792429,0.025479719042778,0.0652503967285156,0.136502102017403,0.386892192220936,"20306.9;18138.3;13644.7;0.9;1","0.39;0.348;0.262;0;0",0.0165982786566019,2,"_MC[Carbamidomethyl (C)]LEANIPLEK_.2",659.330688476563,0.305880273971707,64.4670944213867,TRUE,TRUE,64.4670944213867,NA,170.760772705078,NA,1,"y8","noloss",913.498901367188,8,"y",FALSE,NA,NA,27.6152324676514,848.001159667969,1.15851989890784,913.496968949009,FALSE,0,"1;0.474;0.147;0.034",NA,NA,NA,FALSE,3.91033477372891,3.27392029762268,913.498901367188,0.00357208651977927 +"1/4/2025 1:15:42 PM","224,000","1to2","20250102_Tulum_1to2K562_Seq19",9,"Q9UFW8","Q9UFW8",0,230.405380249023,"MCLEANIPLEK","MCLEANIPLEK",64.4670944213867,48.6897315979004,"directDIA™","_MC[Carbamidomethyl (C)]LEANIPLEK_","_MC[Carbamidomethyl (C)]LEANIPLEK_.2",1.58058043005598e-06,39.1283950805664,0.105295236792429,0.025479719042778,0.0652503967285156,0.136502102017403,0.386892192220936,"20306.9;18138.3;13644.7;0.9;1","0.39;0.348;0.262;0;0",0.0315653942525387,2,"_MC[Carbamidomethyl (C)]LEANIPLEK_.2",659.330688476563,0.305880273971707,64.4670944213867,TRUE,TRUE,64.4670944213867,NA,170.760772705078,NA,1,"y5","noloss",599.376281738281,5,"y",TRUE,NA,NA,0.0652503967285156,0.467518150806427,NA,599.374718703682,FALSE,0.631887674331665,"1;0.318;0.065",NA,NA,NA,TRUE,4.26311470963078,NA,599.376281738281,0.00255520984328227 +"1/4/2025 2:36:45 PM","223,900","Neat","20250102_Tulum_NeatK562_Seq20",11,"Q96DR4","Q96DR4",0,NA,"MEGLSDVASFATK","MEGLSDVASFATK",NA,88.646858215332,"directDIA™","_[Acetyl (Protein 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PM","223,900","Neat","20250102_Tulum_NeatK562_Seq20",11,"Q96S19","Q96S19",0,55.1871376037598,"ASGLLLER","ASGLLLER",242.526748657227,20.7292003631592,"directDIA™","_ASGLLLER_","_ASGLLLER_.2",1.42664140983637e-06,27.4611492156982,-0.00965138373876329,0.122319519519806,0.0870780944824219,-0.249892398715019,0.53555100162824,"54781.1;45713.2;17147.4;12072.2","0.422;0.352;0.132;0.093",0.0011449852026999,2,"_ASGLLLER_.2",429.755798339844,0.352604946494103,242.526748657227,TRUE,TRUE,242.526748657227,0.895280614348958,1056.14721679688,-1.27820587158203,1,"y3","noloss",417.24560546875,3,"y",FALSE,NA,NA,154.571960449219,2295.52465820313,0.892563398850362,417.244635112612,FALSE,0.347185701131821,"1;0.231;0.026",NA,NA,NA,TRUE,4.00736275403286,3.21818470954895,417.24560546875,0.00167205449863936 +"1/4/2025 2:36:45 PM","223,900","Neat","20250102_Tulum_NeatK562_Seq20",11,"Q96S19","Q96S19",0,55.1871376037598,"ASGLLLER","ASGLLLER",242.526748657227,20.7292003631592,"directDIA™","_ASGLLLER_","_ASGLLLER_.2",1.42664140983637e-06,27.4611492156982,-0.00965138373876329,0.122319519519806,0.0870780944824219,-0.249892398715019,0.53555100162824,"54781.1;45713.2;17147.4;12072.2","0.422;0.352;0.132;0.093",0.00513435620814562,2,"_ASGLLLER_.2",429.755798339844,0.352604946494103,242.526748657227,TRUE,TRUE,242.526748657227,0.895280614348958,1056.14721679688,-1.27820587158203,1,"y6","noloss",700.435180664063,6,"y",FALSE,NA,NA,28.4880504608154,881.852355957031,-1.05335144328943,700.433588369134,FALSE,0,"1;0.367;0.089;0.017",NA,NA,NA,FALSE,3.50300348877726,1.21994471549988,700.435180664063,0.00245362688152854 +"1/4/2025 2:36:45 PM","223,900","Neat","20250102_Tulum_NeatK562_Seq20",11,"Q96S19","Q96S19",0,55.1871376037598,"ASGLLLER","ASGLLLER",242.526748657227,20.7292003631592,"directDIA™","_ASGLLLER_","_ASGLLLER_.2",1.42664140983637e-06,27.4611492156982,-0.00965138373876329,0.122319519519806,0.0870780944824219,-0.249892398715019,0.53555100162824,"54781.1;45713.2;17147.4;12072.2","0.422;0.352;0.132;0.093",0.0216730087995529,2,"_ASGLLLER_.2",429.755798339844,0.352604946494103,242.526748657227,TRUE,TRUE,242.526748657227,0.895280614348958,1056.14721679688,-1.27820587158203,1,"b4","noloss",329.181945800781,4,"b",TRUE,NA,NA,9.72342109680176,296.765502929688,-1.24225488450128,329.181140145405,FALSE,0.819640457630158,"1;0.19;0.01",NA,NA,NA,TRUE,4.45699776072311,1.20519518852234,329.181945800781,0.00146716319530456 +"1/4/2025 2:36:45 PM","223,900","Neat","20250102_Tulum_NeatK562_Seq20",11,"Q96S19","Q96S19",0,55.1871376037598,"ASGLLLER","ASGLLLER",242.526748657227,20.7292003631592,"directDIA™","_ASGLLLER_","_ASGLLLER_.2",1.42664140983637e-06,27.4611492156982,-0.00965138373876329,0.122319519519806,0.0870780944824219,-0.249892398715019,0.53555100162824,"54781.1;45713.2;17147.4;12072.2","0.422;0.352;0.132;0.093",0.00141797040123492,2,"_ASGLLLER_.2",429.755798339844,0.352604946494103,242.526748657227,TRUE,TRUE,242.526748657227,0.895280614348958,1056.14721679688,-1.27820587158203,1,"y4","noloss",530.329650878906,4,"y",FALSE,NA,NA,59.4667358398438,1059.70324707031,-0.180922920599847,530.32839526236,FALSE,0.152973815798759,"1;0.285;0.049",NA,NA,NA,FALSE,3.90589406557266,2.18669271469116,530.329650878906,0.00207141143616514 +"1/4/2025 2:36:45 PM","223,900","Neat","20250102_Tulum_NeatK562_Seq20",11,"Q96S19","Q96S19",0,55.1871376037598,"ASGLLLER","ASGLLLER",242.526748657227,20.7292003631592,"directDIA™","_ASGLLLER_","_ASGLLLER_.2",1.42664140983637e-06,27.4611492156982,-0.00965138373876329,0.122319519519806,0.0870780944824219,-0.249892398715019,0.53555100162824,"54781.1;45713.2;17147.4;12072.2","0.422;0.352;0.132;0.093",0.0629047453403473,2,"_ASGLLLER_.2",429.755798339844,0.352604946494103,242.526748657227,TRUE,TRUE,242.526748657227,0.895280614348958,1056.14721679688,-1.27820587158203,1,"y7","noloss",787.467224121094,7,"y",TRUE,NA,NA,4.00032329559326,202.482543945313,-0.530491638597667,787.465585674043,FALSE,0.673920154571533,"1;0.41;0.111;0.023",NA,NA,NA,TRUE,3.84554187674155,1.55016374588013,787.467224121094,0.00302823818691909 +"1/4/2025 2:36:45 PM","223,900","Neat","20250102_Tulum_NeatK562_Seq20",11,"Q96S19","Q96S19",0,55.1871376037598,"DTALLEDLGK","DTALLEDLGK",84.5357208251953,47.9610748291016,"directDIA™","_DTALLEDLGK_","_DTALLEDLGK_.2",3.33019923152182e-08,38.6534957885742,-0.00598265889548344,0.0689842402935028,0.0633964538574219,0.24734228849411,0.473029802242915,"27682.1;22532.9;11290.7;0.9","0.45;0.366;0.184;0",0.00328420009464026,2,"_DTALLEDLGK_.2",537.787475585938,0.410125571489334,84.5357208251953,TRUE,TRUE,84.5357208251953,-0.559910114150085,549.068542480469,-2.49684762954712,1,"y6","noloss",674.371948242188,6,"y",FALSE,NA,NA,43.8864212036133,895.600463867188,1.82471859046468,674.370371161081,FALSE,0,"1;0.355;0.082;0.016",NA,NA,NA,FALSE,3.37898025877307,4.16330671310425,674.371948242188,0.00227868950018069 +"1/4/2025 2:36:45 PM","223,900","Neat","20250102_Tulum_NeatK562_Seq20",11,"Q96S19","Q96S19",0,55.1871376037598,"DTALLEDLGK","DTALLEDLGK",84.5357208251953,47.9610748291016,"directDIA™","_DTALLEDLGK_","_DTALLEDLGK_.2",3.33019923152182e-08,38.6534957885742,-0.00598265889548344,0.0689842402935028,0.0633964538574219,0.24734228849411,0.473029802242915,"27682.1;22532.9;11290.7;0.9","0.45;0.366;0.184;0",0.0282099600881338,2,"_DTALLEDLGK_.2",537.787475585938,0.410125571489334,84.5357208251953,TRUE,TRUE,84.5357208251953,-0.559910114150085,549.068542480469,-2.49684762954712,1,"y8","noloss",858.493103027344,8,"y",TRUE,NA,NA,11.9755487442017,619.319519042969,0.489998685891233,858.491326421372,FALSE,0.632555842399597,"1;0.446;0.131;0.029",NA,NA,NA,TRUE,4.04460512401766,2.55944466590881,858.493103027344,0.00347226560343822 +"1/4/2025 2:36:45 PM","223,900","Neat","20250102_Tulum_NeatK562_Seq20",11,"Q96S19","Q96S19",0,55.1871376037598,"DTALLEDLGK","DTALLEDLGK",84.5357208251953,47.9610748291016,"directDIA™","_DTALLEDLGK_","_DTALLEDLGK_.2",3.33019923152182e-08,38.6534957885742,-0.00598265889548344,0.0689842402935028,0.0633964538574219,0.24734228849411,0.473029802242915,"27682.1;22532.9;11290.7;0.9","0.45;0.366;0.184;0",0.00231589050963521,2,"_DTALLEDLGK_.2",537.787475585938,0.410125571489334,84.5357208251953,TRUE,TRUE,84.5357208251953,-0.559910114150085,549.068542480469,-2.49684762954712,1,"b4","noloss",401.203063964844,4,"b",TRUE,NA,NA,27.91455078125,726.685241699219,NA,401.202164707502,FALSE,0.544767379760742,"1;0.224;0.023",NA,NA,NA,TRUE,3.98484538606462,NA,401.203063964844,0.0015987321783153 +"1/4/2025 2:36:45 PM","223,900","Neat","20250102_Tulum_NeatK562_Seq20",11,"Q96S19","Q96S19",0,55.1871376037598,"DTALLEDLGK","DTALLEDLGK",84.5357208251953,47.9610748291016,"directDIA™","_DTALLEDLGK_","_DTALLEDLGK_.2",3.33019923152182e-08,38.6534957885742,-0.00598265889548344,0.0689842402935028,0.0633964538574219,0.24734228849411,0.473029802242915,"27682.1;22532.9;11290.7;0.9","0.45;0.366;0.184;0",0.00527594145387411,2,"_DTALLEDLGK_.2",537.787475585938,0.410125571489334,84.5357208251953,TRUE,TRUE,84.5357208251953,-0.559910114150085,549.068542480469,-2.49684762954712,1,"y5","noloss",561.287841796875,5,"y",FALSE,NA,NA,19.6231880187988,584.807495117188,-2.62737141904584,561.286489159108,FALSE,0.390775680541992,"1;0.3;0.056",NA,NA,NA,TRUE,3.73033432876056,-0.217482551932335,561.287841796875,0.00209379130457081 +"1/4/2025 2:36:45 PM","223,900","Neat","20250102_Tulum_NeatK562_Seq20",11,"Q96S19","Q96S19",0,55.1871376037598,"DTALLEDLGK","DTALLEDLGK",84.5357208251953,47.9610748291016,"directDIA™","_DTALLEDLGK_","_DTALLEDLGK_.2",3.33019923152182e-08,38.6534957885742,-0.00598265889548344,0.0689842402935028,0.0633964538574219,0.24734228849411,0.473029802242915,"27682.1;22532.9;11290.7;0.9","0.45;0.366;0.184;0",0.0090218111872673,2,"_DTALLEDLGK_.2",537.787475585938,0.410125571489334,84.5357208251953,TRUE,TRUE,84.5357208251953,-0.559910114150085,549.068542480469,-2.49684762954712,1,"y7","noloss",787.455993652344,7,"y",FALSE,NA,NA,21.0261135101318,838.017211914062,0.665687935398331,787.454381620684,FALSE,0.632555842399597,"1;0.41;0.111;0.023",NA,NA,NA,TRUE,3.84552586088922,2.71282529830933,787.455993652344,0.00302818238790231 +"1/4/2025 2:36:45 PM","223,900","Neat","20250102_Tulum_NeatK562_Seq20",11,"Q96S19","Q96S19",0,55.1871376037598,"DTALLEDLGK","DTALLEDLGK",84.5357208251953,47.9610748291016,"directDIA™","_DTALLEDLGK_","_DTALLEDLGK_.2",3.33019923152182e-08,38.6534957885742,-0.00598265889548344,0.0689842402935028,0.0633964538574219,0.24734228849411,0.473029802242915,"27682.1;22532.9;11290.7;0.9","0.45;0.366;0.184;0",0.0157397985458374,2,"_DTALLEDLGK_.2",537.787475585938,0.410125571489334,84.5357208251953,TRUE,TRUE,84.5357208251953,-0.559910114150085,549.068542480469,-2.49684762954712,1,"y4","noloss",432.245269775391,4,"y",TRUE,NA,NA,3.41695237159729,172.451858520508,-0.904405615138047,432.244299017256,FALSE,0.370318114757538,"1;0.238;0.029",NA,NA,NA,TRUE,4.02690434797326,1.3414466381073,432.245269775391,0.0017406103562494 +"1/4/2025 2:36:45 PM","223,900","Neat","20250102_Tulum_NeatK562_Seq20",11,"Q96S19","Q96S19",0,55.1871376037598,"AFPLAEWQPSDVDQR","AFPLAEWQPSDVDQR",25.8385562896729,70.179313659668,"directDIA™","_AFPLAEWQPSDVDQR_","_AFPLAEWQPSDVDQR_.2",1.5563765879488e-08,47.432746887207,-0.0243270956713815,0.0208864770829678,0.0769424438476563,-0.0234206281602383,0.203916956981023,"17969.7;13906.3;0.9;1;0.9","0.564;0.436;0;0;0",0.0012175488518551,2,"_AFPLAEWQPSDVDQR_.2",879.925903320313,0.127061706781387,25.8385562896729,TRUE,TRUE,25.8385562896729,NA,582.977294921875,NA,2,"y13","noloss",770.873168945313,13,"y",FALSE,NA,NA,23.8524379730225,898.013366699219,NA,770.871611498533,FALSE,0.544306099414825,"1;0.8;0.382;0.135;0.039",NA,NA,NA,TRUE,3.82136790193988,NA,770.873168945313,0.00294578998427429 +"1/4/2025 2:36:45 PM","223,900","Neat","20250102_Tulum_NeatK562_Seq20",11,"Q96S19","Q96S19",0,55.1871376037598,"AFPLAEWQPSDVDQR","AFPLAEWQPSDVDQR",25.8385562896729,70.179313659668,"directDIA™","_AFPLAEWQPSDVDQR_","_AFPLAEWQPSDVDQR_.2",1.5563765879488e-08,47.432746887207,-0.0243270956713815,0.0208864770829678,0.0769424438476563,-0.0234206281602383,0.203916956981023,"17969.7;13906.3;0.9;1;0.9","0.564;0.436;0;0;0",0.00142029940616339,2,"_AFPLAEWQPSDVDQR_.2",879.925903320313,0.127061706781387,25.8385562896729,TRUE,TRUE,25.8385562896729,NA,582.977294921875,NA,1,"y7","noloss",816.384643554688,7,"y",TRUE,NA,NA,74.004768371582,1769.37976074219,-0.888841876952689,816.383002391974,FALSE,0.428918451070786,"1;0.425;0.119;0.025",NA,NA,NA,TRUE,3.90473258439748,1.12144112586975,816.384643554688,0.00318776371908971 +"1/4/2025 2:36:45 PM","223,900","Neat","20250102_Tulum_NeatK562_Seq20",11,"Q96S19","Q96S19",0,55.1871376037598,"AFPLAEWQPSDVDQR","AFPLAEWQPSDVDQR",25.8385562896729,70.179313659668,"directDIA™","_AFPLAEWQPSDVDQR_","_AFPLAEWQPSDVDQR_.2",1.5563765879488e-08,47.432746887207,-0.0243270956713815,0.0208864770829678,0.0769424438476563,-0.0234206281602383,0.203916956981023,"17969.7;13906.3;0.9;1;0.9","0.564;0.436;0;0;0",0.0865212008357048,2,"_AFPLAEWQPSDVDQR_.2",879.925903320313,0.127061706781387,25.8385562896729,TRUE,TRUE,25.8385562896729,NA,582.977294921875,NA,1,"y9","noloss",1130.5224609375,9,"y",FALSE,NA,NA,0.0769424438476563,0.772367835044861,NA,1130.52037873309,FALSE,0.568292796611786,"1;0.585;0.217;0.059",NA,NA,NA,TRUE,4.21773935766242,NA,1130.5224609375,0.00476824907821747 +"1/4/2025 2:36:45 PM","223,900","Neat","20250102_Tulum_NeatK562_Seq20",11,"Q96S19","Q96S19",0,55.1871376037598,"AFPLAEWQPSDVDQR","AFPLAEWQPSDVDQR",25.8385562896729,70.179313659668,"directDIA™","_AFPLAEWQPSDVDQR_","_AFPLAEWQPSDVDQR_.2",1.5563765879488e-08,47.432746887207,-0.0243270956713815,0.0208864770829678,0.0769424438476563,-0.0234206281602383,0.203916956981023,"17969.7;13906.3;0.9;1;0.9","0.564;0.436;0;0;0",0.0047483341768384,2,"_AFPLAEWQPSDVDQR_.2",879.925903320313,0.127061706781387,25.8385562896729,TRUE,TRUE,25.8385562896729,NA,582.977294921875,NA,1,"y8","noloss",944.443176269531,8,"y",TRUE,NA,NA,9.78690814971924,497.241088867188,3.19497269947624,944.441249885927,FALSE,0,"1;0.489;0.156;0.037",NA,NA,NA,FALSE,4.17336905282205,5.23466920852661,944.443176269531,0.00394150992399222 +"1/4/2025 2:36:45 PM","223,900","Neat","20250102_Tulum_NeatK562_Seq20",11,"Q96S19","Q96S19",0,55.1871376037598,"AFPLAEWQPSDVDQR","AFPLAEWQPSDVDQR",25.8385562896729,70.179313659668,"directDIA™","_AFPLAEWQPSDVDQR_","_AFPLAEWQPSDVDQR_.2",1.5563765879488e-08,47.432746887207,-0.0243270956713815,0.0208864770829678,0.0769424438476563,-0.0234206281602383,0.203916956981023,"17969.7;13906.3;0.9;1;0.9","0.564;0.436;0;0;0",0.0954851880669594,2,"_AFPLAEWQPSDVDQR_.2",879.925903320313,0.127061706781387,25.8385562896729,TRUE,TRUE,25.8385562896729,NA,582.977294921875,NA,1,"y10","noloss",1259.56506347656,10,"y",FALSE,NA,NA,1.90917670726776,225.952880859375,NA,1259.56289146418,FALSE,0.52954363822937,"1;0.652;0.264;0.079",NA,NA,NA,TRUE,4.40676431281136,NA,1259.56506347656,0.00555060637139249 +"1/4/2025 2:36:45 PM","223,900","Neat","20250102_Tulum_NeatK562_Seq20",11,"Q96S19","Q96S19",0,55.1871376037598,"AFPLAEWQPSDVDQR","AFPLAEWQPSDVDQR",25.8385562896729,70.179313659668,"directDIA™","_AFPLAEWQPSDVDQR_","_AFPLAEWQPSDVDQR_.2",1.5563765879488e-08,47.432746887207,-0.0243270956713815,0.0208864770829678,0.0769424438476563,-0.0234206281602383,0.203916956981023,"17969.7;13906.3;0.9;1;0.9","0.564;0.436;0;0;0",0.0587361641228199,2,"_AFPLAEWQPSDVDQR_.2",879.925903320313,0.127061706781387,25.8385562896729,TRUE,TRUE,25.8385562896729,NA,582.977294921875,NA,1,"y11","noloss",1330.60217285156,11,"y",TRUE,NA,NA,0.0769424438476563,0.575740098953247,NA,1330.60008625871,FALSE,0.396840065717697,"1;0.689;0.292;0.091;0.023",NA,NA,NA,TRUE,4.37042092619382,NA,1330.60217285156,0.00581529158066944 +"1/4/2025 2:36:45 PM","223,900","Neat","20250102_Tulum_NeatK562_Seq20",11,"Q96S19","Q96S19",0,55.1871376037598,"VLEVASGSGQHAAHFAR","VLEVASGSGQHAAHFAR",10.7445020675659,1.09695625305176,"directDIA™","_VLEVASGSGQHAAHFAR_","_VLEVASGSGQHAAHFAR_.4",2.49326474375325e-06,19.4690341949463,-0.0576281448581462,0.0236694272607565,0.058990478515625,-0.0441479906439781,0.353958290070295,"11879.2;23431.9;24433.6;12198.9;0.8","0.165;0.326;0.34;0.17;0",0.00493391789495945,4,"_VLEVASGSGQHAAHFAR_.4",434.976135253906,0.158790620416403,10.7445020675659,TRUE,TRUE,10.7445020675659,NA,260.757080078125,NA,2,"y13","noloss",648.813232421875,13,"y",FALSE,NA,NA,4.79649305343628,242.354934692383,-1.68039514960145,648.811653880656,FALSE,0.306489676237106,"1;0.671;0.279;0.085;0.021",NA,NA,NA,TRUE,3.27489667382744,0.752575993537903,648.813232421875,0.00212479629679363 +"1/4/2025 2:36:45 PM","223,900","Neat","20250102_Tulum_NeatK562_Seq20",11,"Q96S19","Q96S19",0,55.1871376037598,"VLEVASGSGQHAAHFAR","VLEVASGSGQHAAHFAR",10.7445020675659,1.09695625305176,"directDIA™","_VLEVASGSGQHAAHFAR_","_VLEVASGSGQHAAHFAR_.4",2.49326474375325e-06,19.4690341949463,-0.0576281448581462,0.0236694272607565,0.058990478515625,-0.0441479906439781,0.353958290070295,"11879.2;23431.9;24433.6;12198.9;0.8","0.165;0.326;0.34;0.17;0",0.00624737190082669,4,"_VLEVASGSGQHAAHFAR_.4",434.976135253906,0.158790620416403,10.7445020675659,TRUE,TRUE,10.7445020675659,NA,260.757080078125,NA,2,"y12","noloss",613.294677734375,12,"y",TRUE,NA,NA,15.4662284851074,409.456878662109,1.18165324033312,613.293144133374,FALSE,0.306489676237106,"1;0.634;0.251;0.074",NA,NA,NA,TRUE,3.39836092175878,3.68224430084229,613.294677734375,0.00208419666633515 +"1/4/2025 2:36:45 PM","223,900","Neat","20250102_Tulum_NeatK562_Seq20",11,"Q96S19","Q96S19",0,55.1871376037598,"VLEVASGSGQHAAHFAR","VLEVASGSGQHAAHFAR",10.7445020675659,1.09695625305176,"directDIA™","_VLEVASGSGQHAAHFAR_","_VLEVASGSGQHAAHFAR_.4",2.49326474375325e-06,19.4690341949463,-0.0576281448581462,0.0236694272607565,0.058990478515625,-0.0441479906439781,0.353958290070295,"11879.2;23431.9;24433.6;12198.9;0.8","0.165;0.326;0.34;0.17;0",0.00706386147066951,4,"_VLEVASGSGQHAAHFAR_.4",434.976135253906,0.158790620416403,10.7445020675659,TRUE,TRUE,10.7445020675659,NA,260.757080078125,NA,2,"y11","noloss",569.778686523438,11,"y",FALSE,NA,NA,5.88901853561401,297.926239013672,NA,569.777295194602,FALSE,0.47898069024086,"1;0.589;0.22;0.061",NA,NA,NA,TRUE,3.66629509506537,NA,569.778686523438,0.00208897680367367 +"1/4/2025 2:36:45 PM","223,900","Neat","20250102_Tulum_NeatK562_Seq20",11,"Q96S19","Q96S19",0,55.1871376037598,"VLEVASGSGQHAAHFAR","VLEVASGSGQHAAHFAR",10.7445020675659,1.09695625305176,"directDIA™","_VLEVASGSGQHAAHFAR_","_VLEVASGSGQHAAHFAR_.4",2.49326474375325e-06,19.4690341949463,-0.0576281448581462,0.0236694272607565,0.058990478515625,-0.0441479906439781,0.353958290070295,"11879.2;23431.9;24433.6;12198.9;0.8","0.165;0.326;0.34;0.17;0",0.119335830211639,4,"_VLEVASGSGQHAAHFAR_.4",434.976135253906,0.158790620416403,10.7445020675659,TRUE,TRUE,10.7445020675659,NA,260.757080078125,NA,1,"y6","noloss",672.357604980469,6,"y",FALSE,NA,NA,0.058990478515625,0.930626928806305,NA,672.356025822834,FALSE,0,"1;0.354;0.082;0.016",NA,NA,NA,FALSE,3.36899461956174,NA,672.357604980469,0.00226516915360061 +"1/4/2025 2:36:45 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PM","223,900","Neat","20250102_Tulum_NeatK562_Seq20",11,"Q9UFW8","Q9UFW8",0,342.745300292969,"VTEFGGELHEDGGK","VTEFGGELHEDGGK",306.581359863281,3.26279950141907,"directDIA™","_VTEFGGELHEDGGK_","_VTEFGGELHEDGGK_.3",1.03832376135007e-09,20.4243106842041,0.0141054648717649,0.0764997154474258,0.0787620544433594,0.369007050991058,0.546416153510412,"102750.6;76571.8;26904;16930.7;0.9","0.46;0.343;0.121;0.076;0",0.00189421232789755,3,"_VTEFGGELHEDGGK_.3",492.231811523438,0.525124567747116,306.581359863281,TRUE,TRUE,306.581359863281,-0.331959396079619,903.685180664062,-2.04594683647156,2,"y11","noloss",573.264709472656,11,"y",FALSE,NA,NA,130.938705444336,3042.35522460938,0.711584308612933,573.263286343177,FALSE,0.560284316539764,"1;0.592;0.222;0.062",NA,NA,NA,TRUE,3.6405522882772,3.19408226013184,573.264709472656,0.00208700014985924 +"1/4/2025 2:36:45 PM","223,900","Neat","20250102_Tulum_NeatK562_Seq20",11,"Q9UFW8","Q9UFW8",0,342.745300292969,"VTEFGGELHEDGGK","VTEFGGELHEDGGK",306.581359863281,3.26279950141907,"directDIA™","_VTEFGGELHEDGGK_","_VTEFGGELHEDGGK_.3",1.03832376135007e-09,20.4243106842041,0.0141054648717649,0.0764997154474258,0.0787620544433594,0.369007050991058,0.546416153510412,"102750.6;76571.8;26904;16930.7;0.9","0.46;0.343;0.121;0.076;0",0.00154113001190126,3,"_VTEFGGELHEDGGK_.3",492.231811523438,0.525124567747116,306.581359863281,TRUE,TRUE,306.581359863281,-0.331959396079619,903.685180664062,-2.04594683647156,2,"y12","noloss",637.786010742188,12,"y",TRUE,NA,NA,109.598968505859,3150.4501953125,-2.3028514837109,637.784419949082,FALSE,0.560284316539764,"1;0.66;0.27;0.082",NA,NA,NA,TRUE,3.31175590242982,0.191396966576576,637.786010742188,0.00211219158556261 +"1/4/2025 2:36:45 PM","223,900","Neat","20250102_Tulum_NeatK562_Seq20",11,"Q9UFW8","Q9UFW8",0,342.745300292969,"VTEFGGELHEDGGK","VTEFGGELHEDGGK",306.581359863281,3.26279950141907,"directDIA™","_VTEFGGELHEDGGK_","_VTEFGGELHEDGGK_.3",1.03832376135007e-09,20.4243106842041,0.0141054648717649,0.0764997154474258,0.0787620544433594,0.369007050991058,0.546416153510412,"102750.6;76571.8;26904;16930.7;0.9","0.46;0.343;0.121;0.076;0",0.00090538029326126,3,"_VTEFGGELHEDGGK_.3",492.231811523438,0.525124567747116,306.581359863281,TRUE,TRUE,306.581359863281,-0.331959396079619,903.685180664062,-2.04594683647156,1,"y10","noloss",998.453735351563,10,"y",FALSE,NA,NA,47.056640625,1019.78698730469,1.50968494604228,998.451641624744,FALSE,0.0992703437805176,"1;0.517;0.173;0.043",NA,NA,NA,FALSE,4.13103768657594,3.60665106773376,998.453735351563,0.00412465000903983 +"1/4/2025 2:36:45 PM","223,900","Neat","20250102_Tulum_NeatK562_Seq20",11,"Q9UFW8","Q9UFW8",0,342.745300292969,"VTEFGGELHEDGGK","VTEFGGELHEDGGK",306.581359863281,3.26279950141907,"directDIA™","_VTEFGGELHEDGGK_","_VTEFGGELHEDGGK_.3",1.03832376135007e-09,20.4243106842041,0.0141054648717649,0.0764997154474258,0.0787620544433594,0.369007050991058,0.546416153510412,"102750.6;76571.8;26904;16930.7;0.9","0.46;0.343;0.121;0.076;0",0.0003833890077658,3,"_VTEFGGELHEDGGK_.3",492.231811523438,0.525124567747116,306.581359863281,TRUE,TRUE,306.581359863281,-0.331959396079619,903.685180664062,-2.04594683647156,2,"y12","H2O",628.78076171875,12,"y",TRUE,NA,NA,79.7851715087891,1384.00280761719,0.000825160538043138,628.779175323471,FALSE,0.591444253921509,"1;0.65;0.263;0.079",NA,NA,NA,TRUE,3.34281553521453,2.52379560470581,628.78076171875,0.00210189809851746 +"1/4/2025 2:36:45 PM","223,900","Neat","20250102_Tulum_NeatK562_Seq20",11,"Q9UFW8","Q9UFW8",0,342.745300292969,"VTEFGGELHEDGGK","VTEFGGELHEDGGK",306.581359863281,3.26279950141907,"directDIA™","_VTEFGGELHEDGGK_","_VTEFGGELHEDGGK_.3",1.03832376135007e-09,20.4243106842041,0.0141054648717649,0.0764997154474258,0.0787620544433594,0.369007050991058,0.546416153510412,"102750.6;76571.8;26904;16930.7;0.9","0.46;0.343;0.121;0.076;0",0.122971378266811,3,"_VTEFGGELHEDGGK_.3",492.231811523438,0.525124567747116,306.581359863281,TRUE,TRUE,306.581359863281,-0.331959396079619,903.685180664062,-2.04594683647156,1,"y6","noloss",642.2841796875,6,"y",TRUE,NA,NA,11.2070617675781,518.921508789063,0.465682776859656,642.282586697657,FALSE,0.58718466758728,"1;0.339;0.075",NA,NA,NA,TRUE,3.29656763017548,2.94587635993958,642.2841796875,0.00211733323613162 +"1/4/2025 2:36:45 PM","223,900","Neat","20250102_Tulum_NeatK562_Seq20",11,"Q9UFW8","Q9UFW8",0,342.745300292969,"VTEFGGELHEDGGK","VTEFGGELHEDGGK",306.581359863281,3.26279950141907,"directDIA™","_VTEFGGELHEDGGK_","_VTEFGGELHEDGGK_.3",1.03832376135007e-09,20.4243106842041,0.0141054648717649,0.0764997154474258,0.0787620544433594,0.369007050991058,0.546416153510412,"102750.6;76571.8;26904;16930.7;0.9","0.46;0.343;0.121;0.076;0",0.000785958138294518,3,"_VTEFGGELHEDGGK_.3",492.231811523438,0.525124567747116,306.581359863281,TRUE,TRUE,306.581359863281,-0.331959396079619,903.685180664062,-2.04594683647156,2,"y13","noloss",688.309875488281,13,"y",FALSE,NA,NA,128.586029052734,3298.51098632813,-0.713532117257898,688.308285725424,FALSE,0,"1;0.713;0.31;0.1;0.026",NA,NA,NA,FALSE,3.44647297470164,1.59613108634949,688.309875488281,0.00237224138409061 +"1/4/2025 2:36:45 PM","223,900","Neat","20250102_Tulum_NeatK562_Seq20",11,"Q9UFW8","Q9UFW8",0,342.745300292969,"MCLEANIPLEK","MCLEANIPLEK",114.999908447266,48.6897315979004,"directDIA™","_MC[Carbamidomethyl (C)]LEANIPLEK_","_MC[Carbamidomethyl (C)]LEANIPLEK_.2",4.49605541875177e-07,39.0689582824707,0.120705379375295,0.0771390721201897,0.0406532287597656,-0.0653649568557739,0.533416897058487,"46314;28858.2;49297.4;1;21496.4","0.317;0.198;0.338;0;0.147",0.000536198436748236,2,"_MC[Carbamidomethyl (C)]LEANIPLEK_.2",659.330688476563,0.359972506761551,114.999908447266,TRUE,TRUE,114.999908447266,-0.293301245204908,297.981231689453,-2.40685606002808,1,"y9","noloss",1026.5830078125,9,"y",FALSE,NA,NA,52.0272827148438,1929.16418457031,-1.43257411653936,1026.58092680766,FALSE,0,"1;0.531;0.182;0.046",NA,NA,NA,FALSE,4.15380616401967,0.594546735286713,1026.5830078125,0.00426422682572942 +"1/4/2025 2:36:45 PM","223,900","Neat","20250102_Tulum_NeatK562_Seq20",11,"Q9UFW8","Q9UFW8",0,342.745300292969,"MCLEANIPLEK","MCLEANIPLEK",114.999908447266,48.6897315979004,"directDIA™","_MC[Carbamidomethyl (C)]LEANIPLEK_","_MC[Carbamidomethyl (C)]LEANIPLEK_.2",4.49605541875177e-07,39.0689582824707,0.120705379375295,0.0771390721201897,0.0406532287597656,-0.0653649568557739,0.533416897058487,"46314;28858.2;49297.4;1;21496.4","0.317;0.198;0.338;0;0.147",0.000620632374193519,2,"_MC[Carbamidomethyl (C)]LEANIPLEK_.2",659.330688476563,0.359972506761551,114.999908447266,TRUE,TRUE,114.999908447266,-0.293301245204908,297.981231689453,-2.40685606002808,1,"y4","noloss",486.292236328125,4,"y",FALSE,NA,NA,37.6039047241211,1249.09484863281,-1.44682703730991,486.291136020445,FALSE,0.182036265730858,"1;0.264;0.04",NA,NA,NA,FALSE,4.05670294000944,0.815823256969452,486.292236328125,0.00197274314481607 +"1/4/2025 2:36:45 PM","223,900","Neat","20250102_Tulum_NeatK562_Seq20",11,"Q9UFW8","Q9UFW8",0,342.745300292969,"MCLEANIPLEK","MCLEANIPLEK",114.999908447266,48.6897315979004,"directDIA™","_MC[Carbamidomethyl (C)]LEANIPLEK_","_MC[Carbamidomethyl (C)]LEANIPLEK_.2",4.49605541875177e-07,39.0689582824707,0.120705379375295,0.0771390721201897,0.0406532287597656,-0.0653649568557739,0.533416897058487,"46314;28858.2;49297.4;1;21496.4","0.317;0.198;0.338;0;0.147",0.00150548154488206,2,"_MC[Carbamidomethyl (C)]LEANIPLEK_.2",659.330688476563,0.359972506761551,114.999908447266,TRUE,TRUE,114.999908447266,-0.293301245204908,297.981231689453,-2.40685606002808,1,"y7","noloss",784.456359863281,7,"y",TRUE,NA,NA,21.8443374633789,874.89892578125,0.590313793861831,784.454747742459,FALSE,0.0382785610854626,"1;0.409;0.11;0.023",NA,NA,NA,FALSE,3.84123164269613,2.64539289474487,784.456359863281,0.00301327859182106 +"1/4/2025 2:36:45 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PM","223,400","1to2","20250102_Tulum_1to2K562_Seq21",10,"Q9UFW8","Q9UFW8",0,236.24967956543,"MCLEANIPLEK","MCLEANIPLEK",61.4173355102539,48.6897315979004,"directDIA™","_MC[Carbamidomethyl (C)]LEANIPLEK_","_MC[Carbamidomethyl (C)]LEANIPLEK_.2",2.87679398388724e-16,39.0550994873047,0.116788357923227,0.0518675185739994,0.0571403503417969,-0.134192749857903,0.563035935163498,"17232.1;21928.5;24806.5;0.9;11812","0.227;0.289;0.327;0;0.156",0.0123285669833422,2,"_MC[Carbamidomethyl (C)]LEANIPLEK_.2",659.330688476563,0.282124850153923,61.4173355102539,TRUE,TRUE,61.4173355102539,NA,313.052398681641,NA,1,"y4","noloss",486.292236328125,4,"y",FALSE,NA,NA,20.2895603179932,528.827880859375,3.45313576714754,486.290985869454,FALSE,0.0966771021485329,"1;0.264;0.04",NA,NA,NA,FALSE,4.11771618073847,6.02454090118408,486.292236328125,0.00200241341009582 +"1/4/2025 3:57:48 PM","223,400","1to2","20250102_Tulum_1to2K562_Seq21",10,"Q9UFW8","Q9UFW8",0,236.24967956543,"MCLEANIPLEK","MCLEANIPLEK",61.4173355102539,48.6897315979004,"directDIA™","_MC[Carbamidomethyl (C)]LEANIPLEK_","_MC[Carbamidomethyl (C)]LEANIPLEK_.2",2.87679398388724e-16,39.0550994873047,0.116788357923227,0.0518675185739994,0.0571403503417969,-0.134192749857903,0.563035935163498,"17232.1;21928.5;24806.5;0.9;11812","0.227;0.289;0.327;0;0.156",0.0169962327927351,2,"_MC[Carbamidomethyl (C)]LEANIPLEK_.2",659.330688476563,0.282124850153923,61.4173355102539,TRUE,TRUE,61.4173355102539,NA,313.052398681641,NA,1,"y7","noloss",784.456359863281,7,"y",TRUE,NA,NA,6.83634948730469,203.109024047852,-0.0055641834814705,784.454585478884,FALSE,0,"1;0.409;0.11;0.023",NA,NA,NA,FALSE,3.59576141535606,2.25636458396912,784.456359863281,0.00282071791082705 +"1/4/2025 3:57:48 PM","223,400","1to2","20250102_Tulum_1to2K562_Seq21",10,"Q9UFW8","Q9UFW8",0,236.24967956543,"MCLEANIPLEK","MCLEANIPLEK",61.4173355102539,48.6897315979004,"directDIA™","_MC[Carbamidomethyl (C)]LEANIPLEK_","_MC[Carbamidomethyl (C)]LEANIPLEK_.2",2.87679398388724e-16,39.0550994873047,0.116788357923227,0.0518675185739994,0.0571403503417969,-0.134192749857903,0.563035935163498,"17232.1;21928.5;24806.5;0.9;11812","0.227;0.289;0.327;0;0.156",0.00861922930926085,2,"_MC[Carbamidomethyl (C)]LEANIPLEK_.2",659.330688476563,0.282124850153923,61.4173355102539,TRUE,TRUE,61.4173355102539,NA,313.052398681641,NA,1,"b3","noloss",405.162475585938,3,"b",TRUE,NA,NA,8.39090728759766,271.960174560547,3.89364673793691,405.161489665086,FALSE,0.147964194417,"1;0.226;0.024",NA,NA,NA,FALSE,4.37093338928857,6.32703351974487,405.162475585938,0.00177093819262539 +"1/4/2025 3:57:48 PM","223,400","1to2","20250102_Tulum_1to2K562_Seq21",10,"Q9UFW8","Q9UFW8",0,236.24967956543,"MCLEANIPLEK","MCLEANIPLEK",61.4173355102539,48.6897315979004,"directDIA™","_MC[Carbamidomethyl (C)]LEANIPLEK_","_MC[Carbamidomethyl (C)]LEANIPLEK_.2",2.87679398388724e-16,39.0550994873047,0.116788357923227,0.0518675185739994,0.0571403503417969,-0.134192749857903,0.563035935163498,"17232.1;21928.5;24806.5;0.9;11812","0.227;0.289;0.327;0;0.156",0.00571424048393965,2,"_MC[Carbamidomethyl (C)]LEANIPLEK_.2",659.330688476563,0.282124850153923,61.4173355102539,TRUE,TRUE,61.4173355102539,NA,313.052398681641,NA,1,"y8","noloss",913.498901367188,8,"y",FALSE,NA,NA,14.3328590393066,498.309326171875,-0.712318674571637,913.496968927967,FALSE,0.0884650051593781,"1;0.474;0.147;0.034",NA,NA,NA,FALSE,4.48078843475336,1.40310871601105,913.498901367188,0.00409319531240599 +"1/4/2025 3:57:48 PM","223,400","1to2","20250102_Tulum_1to2K562_Seq21",10,"Q9UFW8","Q9UFW8",0,236.24967956543,"MCLEANIPLEK","MCLEANIPLEK",61.4173355102539,48.6897315979004,"directDIA™","_MC[Carbamidomethyl (C)]LEANIPLEK_","_MC[Carbamidomethyl (C)]LEANIPLEK_.2",2.87679398388724e-16,39.0550994873047,0.116788357923227,0.0518675185739994,0.0571403503417969,-0.134192749857903,0.563035935163498,"17232.1;21928.5;24806.5;0.9;11812","0.227;0.289;0.327;0;0.156",0.0492129474878311,2,"_MC[Carbamidomethyl (C)]LEANIPLEK_.2",659.330688476563,0.282124850153923,61.4173355102539,TRUE,TRUE,61.4173355102539,NA,313.052398681641,NA,1,"y5","noloss",599.376281738281,5,"y",TRUE,NA,NA,0.0571403503417969,0.578563630580902,NA,599.374768566802,FALSE,0.61455112695694,"1;0.318;0.065",NA,NA,NA,TRUE,4.13225331165084,NA,599.376281738281,0.00247677462513798 +"1/4/2025 5:18:53 PM","224,400","Neat","20250102_Tulum_NeatK562_Seq22",12,"Q96DR4","Q96DR4",0,NA,"MEGLSDVASFATK","MEGLSDVASFATK",NA,88.646858215332,"directDIA™","_[Acetyl (Protein N-term)]MEGLSDVASFATK_","_[Acetyl (Protein N-term)]MEGLSDVASFATK_.2",1.69262586398092e-07,52.4056777954102,-0.0538020694260908,0.0235671028494835,0.0662994384765625,-0.234432697296143,0.374391739567121,"23614.3;14610.8;1;1;0.9","0.618;0.382;0;0;0",0.023599149659276,2,"_[Acetyl (Protein N-term)]MEGLSDVASFATK_.2",699.33447265625,0.204056853055954,40.9103317260742,TRUE,TRUE,40.9103317260742,NA,1239.87109375,NA,1,"y9","noloss",925.462524414062,9,"y",FALSE,NA,NA,15.2461996078491,639.681335449219,-2.75388163957253,925.460769261679,FALSE,0.16321636736393,"1;0.48;0.151;0.035",NA,NA,NA,FALSE,3.92794399729379,-0.857362687587738,925.462524414062,0.00363516496749258 +"1/4/2025 5:18:53 PM","224,400","Neat","20250102_Tulum_NeatK562_Seq22",12,"Q96DR4","Q96DR4",0,NA,"MEGLSDVASFATK","MEGLSDVASFATK",NA,88.646858215332,"directDIA™","_[Acetyl (Protein N-term)]MEGLSDVASFATK_","_[Acetyl (Protein N-term)]MEGLSDVASFATK_.2",1.69262586398092e-07,52.4056777954102,-0.0538020694260908,0.0235671028494835,0.0662994384765625,-0.234432697296143,0.374391739567121,"23614.3;14610.8;1;1;0.9","0.618;0.382;0;0;0",0.00709034595638514,2,"_[Acetyl (Protein N-term)]MEGLSDVASFATK_.2",699.33447265625,0.204056853055954,40.9103317260742,TRUE,TRUE,40.9103317260742,NA,1239.87109375,NA,1,"b3","noloss",360.122375488281,3,"b",FALSE,NA,NA,9.0254955291748,255.265472412109,1.20065376016653,360.121648201708,FALSE,0.208721697330475,"1;0.205;0.015",NA,NA,NA,FALSE,4.34926730825737,3.22020530700684,360.122375488281,0.00156626847468317 +"1/4/2025 5:18:53 PM","224,400","Neat","20250102_Tulum_NeatK562_Seq22",12,"Q96DR4","Q96DR4",0,NA,"MEGLSDVASFATK","MEGLSDVASFATK",NA,88.646858215332,"directDIA™","_[Acetyl (Protein N-term)]MEGLSDVASFATK_","_[Acetyl (Protein N-term)]MEGLSDVASFATK_.2",1.69262586398092e-07,52.4056777954102,-0.0538020694260908,0.0235671028494835,0.0662994384765625,-0.234432697296143,0.374391739567121,"23614.3;14610.8;1;1;0.9","0.618;0.382;0;0;0",0.0555936545133591,2,"_[Acetyl (Protein N-term)]MEGLSDVASFATK_.2",699.33447265625,0.204056853055954,40.9103317260742,TRUE,TRUE,40.9103317260742,NA,1239.87109375,NA,1,"y8","noloss",838.430480957031,8,"y",FALSE,NA,NA,16.638635635376,519.042663574219,3.07616864314351,838.428665573667,FALSE,0,"1;0.436;0.125;0.027",NA,NA,NA,FALSE,3.89883191807778,5.24137830734253,838.430480957031,0.00326889952024458 +"1/4/2025 5:18:53 PM","224,400","Neat","20250102_Tulum_NeatK562_Seq22",12,"Q96DR4","Q96DR4",0,NA,"MEGLSDVASFATK","MEGLSDVASFATK",NA,88.646858215332,"directDIA™","_[Acetyl (Protein N-term)]MEGLSDVASFATK_","_[Acetyl (Protein N-term)]MEGLSDVASFATK_.2",1.69262586398092e-07,52.4056777954102,-0.0538020694260908,0.0235671028494835,0.0662994384765625,-0.234432697296143,0.374391739567121,"23614.3;14610.8;1;1;0.9","0.618;0.382;0;0;0",0.00255901645869017,2,"_[Acetyl (Protein N-term)]MEGLSDVASFATK_.2",699.33447265625,0.204056853055954,40.9103317260742,TRUE,TRUE,40.9103317260742,NA,1239.87109375,NA,1,"y6","noloss",624.335144042969,6,"y",TRUE,NA,NA,9.86328029632568,262.000518798828,-1.17392278735142,624.333617666461,FALSE,0.0641968697309494,"1;0.33;0.07",NA,NA,NA,FALSE,3.80543531858292,1.2708832025528,624.335144042969,0.00237586700777367 +"1/4/2025 5:18:53 PM","224,400","Neat","20250102_Tulum_NeatK562_Seq22",12,"Q96DR4","Q96DR4",0,NA,"MEGLSDVASFATK","MEGLSDVASFATK",NA,88.646858215332,"directDIA™","_[Acetyl (Protein N-term)]MEGLSDVASFATK_","_[Acetyl (Protein N-term)]MEGLSDVASFATK_.2",1.69262586398092e-07,52.4056777954102,-0.0538020694260908,0.0235671028494835,0.0662994384765625,-0.234432697296143,0.374391739567121,"23614.3;14610.8;1;1;0.9","0.618;0.382;0;0;0",0.00654847687110305,2,"_[Acetyl (Protein N-term)]MEGLSDVASFATK_.2",699.33447265625,0.204056853055954,40.9103317260742,TRUE,TRUE,40.9103317260742,NA,1239.87109375,NA,1,"y11","noloss",1095.56811523438,11,"y",TRUE,NA,NA,5.08164310455322,339.054260253906,NA,1095.56590916066,FALSE,0.297752410173416,"1;0.567;0.205;0.055",NA,NA,NA,FALSE,4.56522269429076,NA,1095.56811523438,0.00500151242280932 +"1/4/2025 5:18:53 PM","224,400","Neat","20250102_Tulum_NeatK562_Seq22",12,"Q96DR4","Q96DR4",0,NA,"MEGLSDVASFATK","MEGLSDVASFATK",NA,88.646858215332,"directDIA™","_[Acetyl (Protein N-term)]MEGLSDVASFATK_","_[Acetyl (Protein N-term)]MEGLSDVASFATK_.2",1.69262586398092e-07,52.4056777954102,-0.0538020694260908,0.0235671028494835,0.0662994384765625,-0.234432697296143,0.374391739567121,"23614.3;14610.8;1;1;0.9","0.618;0.382;0;0;0",0.0909727439284325,2,"_[Acetyl (Protein N-term)]MEGLSDVASFATK_.2",699.33447265625,0.204056853055954,40.9103317260742,TRUE,TRUE,40.9103317260742,NA,1239.87109375,NA,1,"b4","noloss",473.206451416016,4,"b",TRUE,NA,NA,6.54083299636841,330.325988769531,NA,473.205469810755,FALSE,0.536863446235657,"1;0.258;0.037",NA,NA,NA,TRUE,3.73141486810306,NA,473.206451416016,0.00176572958849601 +"1/4/2025 5:18:53 PM","224,400","Neat","20250102_Tulum_NeatK562_Seq22",12,"Q96S19","Q96S19",0,81.2546539306641,"ASGLLLER","ASGLLLER",344.697235107422,20.7292003631592,"directDIA™","_ASGLLLER_","_ASGLLLER_.2",3.35321432838005e-07,27.2781829833984,-0.017243450636407,0.0910062938928604,0.124532699584961,0.342268466949463,0.476278314987818,"39230.3;61216.4;36129.6;1","0.287;0.448;0.265;0",0.000297045015031472,2,"_ASGLLLER_.2",429.755798339844,0.407158362865448,344.697235107422,TRUE,TRUE,344.697235107422,1.16198880472023,1048.58862304688,-1.42022883892059,1,"y3","noloss",417.24560546875,3,"y",FALSE,NA,NA,238.025238037109,3190.34375,-0.231737556006213,417.244715320454,FALSE,0.0508338063955307,"1;0.231;0.026",NA,NA,NA,FALSE,4.02221018378303,1.90165460109711,417.24560546875,0.00167824952345512 +"1/4/2025 5:18:53 PM","224,400","Neat","20250102_Tulum_NeatK562_Seq22",12,"Q96S19","Q96S19",0,81.2546539306641,"ASGLLLER","ASGLLLER",344.697235107422,20.7292003631592,"directDIA™","_ASGLLLER_","_ASGLLLER_.2",3.35321432838005e-07,27.2781829833984,-0.017243450636407,0.0910062938928604,0.124532699584961,0.342268466949463,0.476278314987818,"39230.3;61216.4;36129.6;1","0.287;0.448;0.265;0",0.000999221228994429,2,"_ASGLLLER_.2",429.755798339844,0.407158362865448,344.697235107422,TRUE,TRUE,344.697235107422,1.16198880472023,1048.58862304688,-1.42022883892059,1,"y6","noloss",700.435180664063,6,"y",FALSE,NA,NA,73.917839050293,1156.67687988281,3.04945375333597,700.433532424068,FALSE,0.0508338063955307,"1;0.367;0.089;0.017",NA,NA,NA,FALSE,3.69543521919847,5.40261220932007,700.435180664063,0.00258841283539162 +"1/4/2025 5:18:53 PM","224,400","Neat","20250102_Tulum_NeatK562_Seq22",12,"Q96S19","Q96S19",0,81.2546539306641,"ASGLLLER","ASGLLLER",344.697235107422,20.7292003631592,"directDIA™","_ASGLLLER_","_ASGLLLER_.2",3.35321432838005e-07,27.2781829833984,-0.017243450636407,0.0910062938928604,0.124532699584961,0.342268466949463,0.476278314987818,"39230.3;61216.4;36129.6;1","0.287;0.448;0.265;0",0.00806484837085009,2,"_ASGLLLER_.2",429.755798339844,0.407158362865448,344.697235107422,TRUE,TRUE,344.697235107422,1.16198880472023,1048.58862304688,-1.42022883892059,1,"b4","noloss",329.181945800781,4,"b",TRUE,NA,NA,9.449875831604,296.373504638672,NA,329.181180489812,FALSE,0,"1;0.19;0.01",NA,NA,NA,FALSE,4.75806311574287,NA,329.181945800781,0.00156626847468317 +"1/4/2025 5:18:53 PM","224,400","Neat","20250102_Tulum_NeatK562_Seq22",12,"Q96S19","Q96S19",0,81.2546539306641,"ASGLLLER","ASGLLLER",344.697235107422,20.7292003631592,"directDIA™","_ASGLLLER_","_ASGLLLER_.2",3.35321432838005e-07,27.2781829833984,-0.017243450636407,0.0910062938928604,0.124532699584961,0.342268466949463,0.476278314987818,"39230.3;61216.4;36129.6;1","0.287;0.448;0.265;0",0.0343009047210217,2,"_ASGLLLER_.2",429.755798339844,0.407158362865448,344.697235107422,TRUE,TRUE,344.697235107422,1.16198880472023,1048.58862304688,-1.42022883892059,1,"y4","noloss",530.329650878906,4,"y",FALSE,NA,NA,32.7541656494141,1014.3876953125,NA,530.328293696548,FALSE,0.685423016548157,"1;0.285;0.049",NA,NA,NA,TRUE,3.58817662320972,NA,530.329650878906,0.00190291645587866 +"1/4/2025 5:18:53 PM","224,400","Neat","20250102_Tulum_NeatK562_Seq22",12,"Q96S19","Q96S19",0,81.2546539306641,"ASGLLLER","ASGLLLER",344.697235107422,20.7292003631592,"directDIA™","_ASGLLLER_","_ASGLLLER_.2",3.35321432838005e-07,27.2781829833984,-0.017243450636407,0.0910062938928604,0.124532699584961,0.342268466949463,0.476278314987818,"39230.3;61216.4;36129.6;1","0.287;0.448;0.265;0",0.0483799651265144,2,"_ASGLLLER_.2",429.755798339844,0.407158362865448,344.697235107422,TRUE,TRUE,344.697235107422,1.16198880472023,1048.58862304688,-1.42022883892059,1,"y7","noloss",787.467224121094,7,"y",TRUE,NA,NA,1.44596982002258,70.0830917358399,NA,787.465586923645,FALSE,0.64700198173523,"1;0.41;0.111;0.023",NA,NA,NA,TRUE,3.8055657165314,NA,787.467224121094,0.00299675827100738 +"1/4/2025 5:18:53 PM","224,400","Neat","20250102_Tulum_NeatK562_Seq22",12,"Q96S19","Q96S19",0,81.2546539306641,"DTALLEDLGK","DTALLEDLGK",104.810684204102,47.9610748291016,"directDIA™","_DTALLEDLGK_","_DTALLEDLGK_.2",3.44587081175348e-12,38.4533920288086,-0.0523110596919167,0.0539020746946335,0.0685844421386719,-0.0479556806385517,0.42051644064486,"32077;29166.5;0.8;1","0.524;0.476;0;0",0.00354637089185417,2,"_DTALLEDLGK_.2",537.787475585938,0.336499347165227,104.810684204102,TRUE,TRUE,104.810684204102,NA,390.5244140625,NA,1,"y6","noloss",674.371948242188,6,"y",FALSE,NA,NA,41.2485427856445,1511.11279296875,0.409861303485863,674.370271515465,FALSE,0.5131915807724,"1;0.355;0.082;0.016",NA,NA,NA,TRUE,3.77073813392061,2.89621329307556,674.371948242188,0.00254288002168315 +"1/4/2025 5:18:53 PM","224,400","Neat","20250102_Tulum_NeatK562_Seq22",12,"Q96S19","Q96S19",0,81.2546539306641,"DTALLEDLGK","DTALLEDLGK",104.810684204102,47.9610748291016,"directDIA™","_DTALLEDLGK_","_DTALLEDLGK_.2",3.44587081175348e-12,38.4533920288086,-0.0523110596919167,0.0539020746946335,0.0685844421386719,-0.0479556806385517,0.42051644064486,"32077;29166.5;0.8;1","0.524;0.476;0;0",0.0213761609047651,2,"_DTALLEDLGK_.2",537.787475585938,0.336499347165227,104.810684204102,TRUE,TRUE,104.810684204102,NA,390.5244140625,NA,1,"y8","noloss",858.493103027344,8,"y",TRUE,NA,NA,20.0730094909668,745.482116699219,2.60045366871154,858.491124067863,FALSE,0.666503131389618,"1;0.446;0.131;0.029",NA,NA,NA,TRUE,3.89722090338996,4.90560245513916,858.493103027344,0.00334573726653427 +"1/4/2025 5:18:53 PM","224,400","Neat","20250102_Tulum_NeatK562_Seq22",12,"Q96S19","Q96S19",0,81.2546539306641,"DTALLEDLGK","DTALLEDLGK",104.810684204102,47.9610748291016,"directDIA™","_DTALLEDLGK_","_DTALLEDLGK_.2",3.44587081175348e-12,38.4533920288086,-0.0523110596919167,0.0539020746946335,0.0685844421386719,-0.0479556806385517,0.42051644064486,"32077;29166.5;0.8;1","0.524;0.476;0;0",0.00274614105001092,2,"_DTALLEDLGK_.2",537.787475585938,0.336499347165227,104.810684204102,TRUE,TRUE,104.810684204102,NA,390.5244140625,NA,1,"b4","noloss",401.203063964844,4,"b",TRUE,NA,NA,37.2775497436523,956.684814453125,0.00431005017391447,401.202180684242,FALSE,0,"1;0.224;0.023",NA,NA,NA,FALSE,4.11352064820731,2.20588994026184,401.203063964844,0.00165035708774342 +"1/4/2025 5:18:53 PM","224,400","Neat","20250102_Tulum_NeatK562_Seq22",12,"Q96S19","Q96S19",0,81.2546539306641,"DTALLEDLGK","DTALLEDLGK",104.810684204102,47.9610748291016,"directDIA™","_DTALLEDLGK_","_DTALLEDLGK_.2",3.44587081175348e-12,38.4533920288086,-0.0523110596919167,0.0539020746946335,0.0685844421386719,-0.0479556806385517,0.42051644064486,"32077;29166.5;0.8;1","0.524;0.476;0;0",0.00154106866102666,2,"_DTALLEDLGK_.2",537.787475585938,0.336499347165227,104.810684204102,TRUE,TRUE,104.810684204102,NA,390.5244140625,NA,1,"y5","noloss",561.287841796875,5,"y",FALSE,NA,NA,38.517951965332,1260.35083007813,-3.42098459166707,561.286409925964,FALSE,0.5131915807724,"1;0.3;0.056",NA,NA,NA,TRUE,3.62083237310303,-0.86993020772934,561.287841796875,0.00203232918820726 +"1/4/2025 5:18:53 PM","224,400","Neat","20250102_Tulum_NeatK562_Seq22",12,"Q96S19","Q96S19",0,81.2546539306641,"DTALLEDLGK","DTALLEDLGK",104.810684204102,47.9610748291016,"directDIA™","_DTALLEDLGK_","_DTALLEDLGK_.2",3.44587081175348e-12,38.4533920288086,-0.0523110596919167,0.0539020746946335,0.0685844421386719,-0.0479556806385517,0.42051644064486,"32077;29166.5;0.8;1","0.524;0.476;0;0",0.00404946086928248,2,"_DTALLEDLGK_.2",537.787475585938,0.336499347165227,104.810684204102,TRUE,TRUE,104.810684204102,NA,390.5244140625,NA,1,"y7","noloss",787.455993652344,7,"y",FALSE,NA,NA,25.0441856384277,857.435791015625,1.89245594564741,787.454310046746,FALSE,0.666666686534882,"1;0.41;0.111;0.023",NA,NA,NA,TRUE,3.80550947255493,4.03048324584961,787.455993652344,0.00299667124306415 +"1/4/2025 5:18:53 PM","224,400","Neat","20250102_Tulum_NeatK562_Seq22",12,"Q96S19","Q96S19",0,81.2546539306641,"DTALLEDLGK","DTALLEDLGK",104.810684204102,47.9610748291016,"directDIA™","_DTALLEDLGK_","_DTALLEDLGK_.2",3.44587081175348e-12,38.4533920288086,-0.0523110596919167,0.0539020746946335,0.0685844421386719,-0.0479556806385517,0.42051644064486,"32077;29166.5;0.8;1","0.524;0.476;0;0",0.113145858049393,2,"_DTALLEDLGK_.2",537.787475585938,0.336499347165227,104.810684204102,TRUE,TRUE,104.810684204102,NA,390.5244140625,NA,1,"y4","noloss",432.245269775391,4,"y",TRUE,NA,NA,5.45355701446533,247.098327636719,-0.903224434713799,432.244269010229,FALSE,0.00567598827183247,"1;0.238;0.029",NA,NA,NA,FALSE,3.94296681835926,1.41204917430878,432.245269775391,0.00170432875611711 +"1/4/2025 5:18:53 PM","224,400","Neat","20250102_Tulum_NeatK562_Seq22",12,"Q96S19","Q96S19",0,81.2546539306641,"AFPLAEWQPSDVDQR","AFPLAEWQPSDVDQR",57.6986198425293,70.179313659668,"directDIA™","_AFPLAEWQPSDVDQR_","_AFPLAEWQPSDVDQR_.2",1.5624483787331e-06,47.314868927002,0.00558530650264544,0.0277118794620037,0.0568122863769531,-0.113165602087975,0.312358679870764,"15514.8;16756.9;16944.8;0.8;0.6","0.315;0.34;0.344;0;0",0.00042873399797827,2,"_AFPLAEWQPSDVDQR_.2",879.925903320313,0.174731330573559,57.6986198425293,TRUE,TRUE,57.6986198425293,NA,482.062103271484,NA,2,"y13","noloss",770.873168945313,13,"y",FALSE,NA,NA,56.6020355224609,2642.9130859375,0.211707265770019,770.871501089793,FALSE,0.444627851247788,"1;0.8;0.382;0.135;0.039",NA,NA,NA,TRUE,3.72067229708547,2.37529945373535,770.873168945313,0.00286816644426131 +"1/4/2025 5:18:53 PM","224,400","Neat","20250102_Tulum_NeatK562_Seq22",12,"Q96S19","Q96S19",0,81.2546539306641,"AFPLAEWQPSDVDQR","AFPLAEWQPSDVDQR",57.6986198425293,70.179313659668,"directDIA™","_AFPLAEWQPSDVDQR_","_AFPLAEWQPSDVDQR_.2",1.5624483787331e-06,47.314868927002,0.00558530650264544,0.0277118794620037,0.0568122863769531,-0.113165602087975,0.312358679870764,"15514.8;16756.9;16944.8;0.8;0.6","0.315;0.34;0.344;0;0",0.152975499629974,2,"_AFPLAEWQPSDVDQR_.2",879.925903320313,0.174731330573559,57.6986198425293,TRUE,TRUE,57.6986198425293,NA,482.062103271484,NA,1,"y7","noloss",816.384643554688,7,"y",TRUE,NA,NA,8.54098033905029,1024.23120117188,NA,816.382877397518,FALSE,0.304826229810715,"1;0.425;0.119;0.025",NA,NA,NA,TRUE,3.89971211704753,NA,816.384643554688,0.00318366508664174 +"1/4/2025 5:18:53 PM","224,400","Neat","20250102_Tulum_NeatK562_Seq22",12,"Q96S19","Q96S19",0,81.2546539306641,"AFPLAEWQPSDVDQR","AFPLAEWQPSDVDQR",57.6986198425293,70.179313659668,"directDIA™","_AFPLAEWQPSDVDQR_","_AFPLAEWQPSDVDQR_.2",1.5624483787331e-06,47.314868927002,0.00558530650264544,0.0277118794620037,0.0568122863769531,-0.113165602087975,0.312358679870764,"15514.8;16756.9;16944.8;0.8;0.6","0.315;0.34;0.344;0;0",0.0837462618947029,2,"_AFPLAEWQPSDVDQR_.2",879.925903320313,0.174731330573559,57.6986198425293,TRUE,TRUE,57.6986198425293,NA,482.062103271484,NA,1,"y9","noloss",1130.5224609375,9,"y",FALSE,NA,NA,0.0568122863769531,0.951942443847656,NA,1130.5200176962,FALSE,0,"1;0.585;0.217;0.059",NA,NA,NA,FALSE,4.49194461928887,NA,1130.5224609375,0.00507824428539342 +"1/4/2025 5:18:53 PM","224,400","Neat","20250102_Tulum_NeatK562_Seq22",12,"Q96S19","Q96S19",0,81.2546539306641,"AFPLAEWQPSDVDQR","AFPLAEWQPSDVDQR",57.6986198425293,70.179313659668,"directDIA™","_AFPLAEWQPSDVDQR_","_AFPLAEWQPSDVDQR_.2",1.5624483787331e-06,47.314868927002,0.00558530650264544,0.0277118794620037,0.0568122863769531,-0.113165602087975,0.312358679870764,"15514.8;16756.9;16944.8;0.8;0.6","0.315;0.34;0.344;0;0",0.0125804673880339,2,"_AFPLAEWQPSDVDQR_.2",879.925903320313,0.174731330573559,57.6986198425293,TRUE,TRUE,57.6986198425293,NA,482.062103271484,NA,1,"y8","noloss",944.443176269531,8,"y",TRUE,NA,NA,13.371753692627,403.412567138672,-1.61437329243155,944.441285377806,FALSE,0.44235435128212,"1;0.489;0.156;0.037",NA,NA,NA,TRUE,4.04143336976585,0.387753278017044,944.443176269531,0.00381690416842333 +"1/4/2025 5:18:53 PM","224,400","Neat","20250102_Tulum_NeatK562_Seq22",12,"Q96S19","Q96S19",0,81.2546539306641,"AFPLAEWQPSDVDQR","AFPLAEWQPSDVDQR",57.6986198425293,70.179313659668,"directDIA™","_AFPLAEWQPSDVDQR_","_AFPLAEWQPSDVDQR_.2",1.5624483787331e-06,47.314868927002,0.00558530650264544,0.0277118794620037,0.0568122863769531,-0.113165602087975,0.312358679870764,"15514.8;16756.9;16944.8;0.8;0.6","0.315;0.34;0.344;0;0",0.0339464172720909,2,"_AFPLAEWQPSDVDQR_.2",879.925903320313,0.174731330573559,57.6986198425293,TRUE,TRUE,57.6986198425293,NA,482.062103271484,NA,1,"y10","noloss",1259.56506347656,10,"y",FALSE,NA,NA,1.03977203369141,110.560363769531,NA,1259.56277526638,FALSE,0.608726143836975,"1;0.652;0.264;0.079",NA,NA,NA,TRUE,4.05571023552707,NA,1259.56506347656,0.0051084309202542 +"1/4/2025 5:18:53 PM","224,400","Neat","20250102_Tulum_NeatK562_Seq22",12,"Q96S19","Q96S19",0,81.2546539306641,"AFPLAEWQPSDVDQR","AFPLAEWQPSDVDQR",57.6986198425293,70.179313659668,"directDIA™","_AFPLAEWQPSDVDQR_","_AFPLAEWQPSDVDQR_.2",1.5624483787331e-06,47.314868927002,0.00558530650264544,0.0277118794620037,0.0568122863769531,-0.113165602087975,0.312358679870764,"15514.8;16756.9;16944.8;0.8;0.6","0.315;0.34;0.344;0;0",0.01381213683635,2,"_AFPLAEWQPSDVDQR_.2",879.925903320313,0.174731330573559,57.6986198425293,TRUE,TRUE,57.6986198425293,NA,482.062103271484,NA,1,"y11","noloss",1330.60217285156,11,"y",TRUE,NA,NA,9.05745220184326,880.718322753906,NA,1330.60001346789,FALSE,0.44235435128212,"1;0.689;0.292;0.091;0.023",NA,NA,NA,TRUE,4.17383151733055,NA,1330.60217285156,0.00555370928607636 +"1/4/2025 5:18:53 PM","224,400","Neat","20250102_Tulum_NeatK562_Seq22",12,"Q96S19","Q96S19",0,81.2546539306641,"VLEVASGSGQHAAHFAR","VLEVASGSGQHAAHFAR",16.7304458618164,1.09695625305176,"directDIA™","_VLEVASGSGQHAAHFAR_","_VLEVASGSGQHAAHFAR_.4",5.28970227836678e-07,19.3205604553223,-0.043118491001831,0.0376690477132797,0.0363254547119141,0.146400257945061,0.286912649869919,"28334.3;17036.6;15231.8;12337.3;0.9","0.388;0.234;0.209;0.169;0",0.00481094233691692,4,"_VLEVASGSGQHAAHFAR_.4",434.976135253906,0.190279599279165,16.7304458618164,TRUE,TRUE,16.7304458618164,0.800837394023282,400.669036865234,-1.82413923740387,2,"y13","noloss",648.813232421875,13,"y",FALSE,NA,NA,10.4272089004517,531.360473632813,1.23453047691824,648.811591993321,FALSE,0.288391381502152,"1;0.671;0.279;0.085;0.021",NA,NA,NA,FALSE,3.83498529997755,3.76287984848022,648.813232421875,0.00248818920876881 +"1/4/2025 5:18:53 PM","224,400","Neat","20250102_Tulum_NeatK562_Seq22",12,"Q96S19","Q96S19",0,81.2546539306641,"VLEVASGSGQHAAHFAR","VLEVASGSGQHAAHFAR",16.7304458618164,1.09695625305176,"directDIA™","_VLEVASGSGQHAAHFAR_","_VLEVASGSGQHAAHFAR_.4",5.28970227836678e-07,19.3205604553223,-0.043118491001831,0.0376690477132797,0.0363254547119141,0.146400257945061,0.286912649869919,"28334.3;17036.6;15231.8;12337.3;0.9","0.388;0.234;0.209;0.169;0",0.0111537501215935,4,"_VLEVASGSGQHAAHFAR_.4",434.976135253906,0.190279599279165,16.7304458618164,TRUE,TRUE,16.7304458618164,0.800837394023282,400.669036865234,-1.82413923740387,2,"y12","noloss",613.294677734375,12,"y",TRUE,NA,NA,5.92657899856567,297.993560791016,-0.438898515967437,613.29306578759,FALSE,0,"1;0.634;0.251;0.074",NA,NA,NA,FALSE,3.79133536662572,2.18944239616394,613.294677734375,0.00232520580185766 +"1/4/2025 5:18:53 PM","224,400","Neat","20250102_Tulum_NeatK562_Seq22",12,"Q96S19","Q96S19",0,81.2546539306641,"VLEVASGSGQHAAHFAR","VLEVASGSGQHAAHFAR",16.7304458618164,1.09695625305176,"directDIA™","_VLEVASGSGQHAAHFAR_","_VLEVASGSGQHAAHFAR_.4",5.28970227836678e-07,19.3205604553223,-0.043118491001831,0.0376690477132797,0.0363254547119141,0.146400257945061,0.286912649869919,"28334.3;17036.6;15231.8;12337.3;0.9","0.388;0.234;0.209;0.169;0",0.00344161433167756,4,"_VLEVASGSGQHAAHFAR_.4",434.976135253906,0.190279599279165,16.7304458618164,TRUE,TRUE,16.7304458618164,0.800837394023282,400.669036865234,-1.82413923740387,2,"y11","noloss",569.778686523438,11,"y",FALSE,NA,NA,6.26691198348999,748.153076171875,NA,569.777254453915,FALSE,0.147643536329269,"1;0.589;0.22;0.061",NA,NA,NA,FALSE,3.65449829240368,NA,569.778686523438,0.00208225523694791 +"1/4/2025 5:18:53 PM","224,400","Neat","20250102_Tulum_NeatK562_Seq22",12,"Q96S19","Q96S19",0,81.2546539306641,"VLEVASGSGQHAAHFAR","VLEVASGSGQHAAHFAR",16.7304458618164,1.09695625305176,"directDIA™","_VLEVASGSGQHAAHFAR_","_VLEVASGSGQHAAHFAR_.4",5.28970227836678e-07,19.3205604553223,-0.043118491001831,0.0376690477132797,0.0363254547119141,0.146400257945061,0.286912649869919,"28334.3;17036.6;15231.8;12337.3;0.9","0.388;0.234;0.209;0.169;0",0.210257321596146,4,"_VLEVASGSGQHAAHFAR_.4",434.976135253906,0.190279599279165,16.7304458618164,TRUE,TRUE,16.7304458618164,0.800837394023282,400.669036865234,-1.82413923740387,1,"y6","noloss",672.357604980469,6,"y",FALSE,NA,NA,0.0363254547119141,0.970207870006561,NA,672.355940717646,FALSE,0.200932011008263,"1;0.354;0.082;0.016",NA,NA,NA,FALSE,3.77680109275463,NA,672.357604980469,0.00253936093721212 +"1/4/2025 5:18:53 PM","224,400","Neat","20250102_Tulum_NeatK562_Seq22",12,"Q96S19","Q96S19",0,81.2546539306641,"VLEVASGSGQHAAHFAR","VLEVASGSGQHAAHFAR",16.7304458618164,1.09695625305176,"directDIA™","_VLEVASGSGQHAAHFAR_","_VLEVASGSGQHAAHFAR_.4",5.28970227836678e-07,19.3205604553223,-0.043118491001831,0.0376690477132797,0.0363254547119141,0.146400257945061,0.286912649869919,"28334.3;17036.6;15231.8;12337.3;0.9","0.388;0.234;0.209;0.169;0",0.00559039460495114,4,"_VLEVASGSGQHAAHFAR_.4",434.976135253906,0.190279599279165,16.7304458618164,TRUE,TRUE,16.7304458618164,0.800837394023282,400.669036865234,-1.82413923740387,2,"y14","noloss",698.347473144531,14,"y",TRUE,NA,NA,12.4325799942017,633.799987792969,0.121310546762699,698.34578784171,FALSE,0.287558317184448,"1;0.723;0.319;0.104;0.027",NA,NA,NA,FALSE,3.70126002024128,2.53458285331726,698.347473144531,0.00258476558258637 +"1/4/2025 5:18:53 PM","224,400","Neat","20250102_Tulum_NeatK562_Seq22",12,"Q96S19","Q96S19",0,81.2546539306641,"VLEVASGSGQHAAHFAR","VLEVASGSGQHAAHFAR",16.7304458618164,1.09695625305176,"directDIA™","_VLEVASGSGQHAAHFAR_","_VLEVASGSGQHAAHFAR_.4",5.28970227836678e-07,19.3205604553223,-0.043118491001831,0.0376690477132797,0.0363254547119141,0.146400257945061,0.286912649869919,"28334.3;17036.6;15231.8;12337.3;0.9","0.388;0.234;0.209;0.169;0",0.0382804833352566,4,"_VLEVASGSGQHAAHFAR_.4",434.976135253906,0.190279599279165,16.7304458618164,TRUE,TRUE,16.7304458618164,0.800837394023282,400.669036865234,-1.82413923740387,1,"y5","noloss",601.320495605469,5,"y",TRUE,NA,NA,0.0363254547119141,0.72966855764389,NA,601.318924512919,FALSE,0.488655537366867,"1;0.319;0.065",NA,NA,NA,TRUE,3.7712345606744,NA,601.320495605469,0.0022677206350692 +"1/4/2025 5:18:53 PM","224,400","Neat","20250102_Tulum_NeatK562_Seq22",12,"Q9UFW8","Q9UFW8",0,345.819519042969,"VSVIQDFVK","VSVIQDFVK",612.295532226563,52.5564918518067,"directDIA™","_VSVIQDFVK_","_VSVIQDFVK_.2",1.40702723966313e-08,40.3601722717285,-0.0404803162403482,0.0727562755346298,0.150478363037109,0.351574093103409,0.700754741827647,"95666.4;70683.6;16153.3;0.9","0.524;0.387;0.089;0",0.00141708250157535,2,"_VSVIQDFVK_.2",517.797668457031,0.640841835737228,612.295532226563,TRUE,TRUE,612.295532226563,0.325132990511017,276.363922119141,-2.00386691093445,1,"y6","noloss",749.419189453125,6,"y",FALSE,NA,NA,192.67756652832,2465.24755859375,0.596654125616465,749.417500365611,FALSE,0,"1;0.392;0.101;0.02",NA,NA,NA,FALSE,3.65771079534792,2.85051488876343,749.419189453125,0.00274115865950358 +"1/4/2025 5:18:53 PM","224,400","Neat","20250102_Tulum_NeatK562_Seq22",12,"Q9UFW8","Q9UFW8",0,345.819519042969,"VSVIQDFVK","VSVIQDFVK",612.295532226563,52.5564918518067,"directDIA™","_VSVIQDFVK_","_VSVIQDFVK_.2",1.40702723966313e-08,40.3601722717285,-0.0404803162403482,0.0727562755346298,0.150478363037109,0.351574093103409,0.700754741827647,"95666.4;70683.6;16153.3;0.9","0.524;0.387;0.089;0",0.00102358323056251,2,"_VSVIQDFVK_.2",517.797668457031,0.640841835737228,612.295532226563,TRUE,TRUE,612.295532226563,0.325132990511017,276.363922119141,-2.00386691093445,1,"y8","noloss",935.519653320313,8,"y",FALSE,NA,NA,204.019134521484,3097.10009765625,-2.54402633108955,935.517761619767,FALSE,0.19131164252758,"1;0.485;0.154;0.036",NA,NA,NA,FALSE,3.98865130955895,-0.521935880184174,935.519653320313,0.0037314616903342 +"1/4/2025 5:18:53 PM","224,400","Neat","20250102_Tulum_NeatK562_Seq22",12,"Q9UFW8","Q9UFW8",0,345.819519042969,"VSVIQDFVK","VSVIQDFVK",612.295532226563,52.5564918518067,"directDIA™","_VSVIQDFVK_","_VSVIQDFVK_.2",1.40702723966313e-08,40.3601722717285,-0.0404803162403482,0.0727562755346298,0.150478363037109,0.351574093103409,0.700754741827647,"95666.4;70683.6;16153.3;0.9","0.524;0.387;0.089;0",0.000711441389285028,2,"_VSVIQDFVK_.2",517.797668457031,0.640841835737228,612.295532226563,TRUE,TRUE,612.295532226563,0.325132990511017,276.363922119141,-2.00386691093445,1,"y7","noloss",848.487609863281,7,"y",FALSE,NA,NA,215.598815917969,2495.45678710938,-1.07863719523574,848.485657057469,FALSE,0.19131164252758,"1;0.441;0.128;0.028",NA,NA,NA,FALSE,3.89844557103297,1.22287893295288,848.487609863281,0.00330778276474786 +"1/4/2025 5:18:53 PM","224,400","Neat","20250102_Tulum_NeatK562_Seq22",12,"Q9UFW8","Q9UFW8",0,345.819519042969,"VSVIQDFVK","VSVIQDFVK",612.295532226563,52.5564918518067,"directDIA™","_VSVIQDFVK_","_VSVIQDFVK_.2",1.40702723966313e-08,40.3601722717285,-0.0404803162403482,0.0727562755346298,0.150478363037109,0.351574093103409,0.700754741827647,"95666.4;70683.6;16153.3;0.9","0.524;0.387;0.089;0",0.000665258383378387,2,"_VSVIQDFVK_.2",517.797668457031,0.640841835737228,612.295532226563,TRUE,TRUE,612.295532226563,0.325132990511017,276.363922119141,-2.00386691093445,1,"y5","noloss",636.335144042969,5,"y",TRUE,NA,NA,83.8880386352539,1807.54125976563,0.77808404345329,636.333502933512,FALSE,0.246033146977425,"1;0.336;0.073",NA,NA,NA,FALSE,3.8202058033305,3.35708379745483,636.335144042969,0.0024309312101361 +"1/4/2025 5:18:53 PM","224,400","Neat","20250102_Tulum_NeatK562_Seq22",12,"Q9UFW8","Q9UFW8",0,345.819519042969,"VSVIQDFVK","VSVIQDFVK",612.295532226563,52.5564918518067,"directDIA™","_VSVIQDFVK_","_VSVIQDFVK_.2",1.40702723966313e-08,40.3601722717285,-0.0404803162403482,0.0727562755346298,0.150478363037109,0.351574093103409,0.700754741827647,"95666.4;70683.6;16153.3;0.9","0.524;0.387;0.089;0",0.0390234552323818,2,"_VSVIQDFVK_.2",517.797668457031,0.640841835737228,612.295532226563,TRUE,TRUE,612.295532226563,0.325132990511017,276.363922119141,-2.00386691093445,2,"y7","noloss",424.747467041016,7,"y",TRUE,NA,NA,5.29293155670166,264.143280029297,NA,424.746509509811,FALSE,0.857978284358978,"1;0.441;0.128;0.028",NA,NA,NA,TRUE,3.98187817346305,NA,424.747467041016,0.00169129266824434 +"1/4/2025 5:18:53 PM","224,400","Neat","20250102_Tulum_NeatK562_Seq22",12,"Q9UFW8","Q9UFW8",0,345.819519042969,"TALYVTPLDR","TALYVTPLDR",594.573486328125,38.7000007629395,"directDIA™","_TALYVTPLDR_","_TALYVTPLDR_.2",3.44638078150977e-11,34.7418594360352,0.0136544273960411,0.108647294342518,0.103679656982422,0.0786463916301727,0.536181353032589,"93498.6;63666.5;17679.5;1","0.535;0.364;0.101;0",0.000522331625688821,2,"_TALYVTPLDR_.2",574.819152832031,0.360223896801472,594.573486328125,TRUE,TRUE,594.573486328125,0.654535380743055,467.969512939453,-1.38035941123962,1,"y7","noloss",863.462158203125,7,"y",FALSE,NA,NA,209.592636108398,2735.396484375,-2.44381517551737,863.460170136365,FALSE,0.0669741109013557,"1;0.448;0.132;0.029",NA,NA,NA,FALSE,3.89305513454776,-0.141373082995415,863.462158203125,0.00336150578848037 +"1/4/2025 5:18:53 PM","224,400","Neat","20250102_Tulum_NeatK562_Seq22",12,"Q9UFW8","Q9UFW8",0,345.819519042969,"TALYVTPLDR","TALYVTPLDR",594.573486328125,38.7000007629395,"directDIA™","_TALYVTPLDR_","_TALYVTPLDR_.2",3.44638078150977e-11,34.7418594360352,0.0136544273960411,0.108647294342518,0.103679656982422,0.0786463916301727,0.536181353032589,"93498.6;63666.5;17679.5;1","0.535;0.364;0.101;0",0.000378013297449797,2,"_TALYVTPLDR_.2",574.819152832031,0.360223896801472,594.573486328125,TRUE,TRUE,594.573486328125,0.654535380743055,467.969512939453,-1.38035941123962,1,"y6","noloss",700.398803710938,6,"y",FALSE,NA,NA,192.961975097656,2923.96215820313,-0.370511653586567,700.39707936194,FALSE,0,"1;0.367;0.089;0.017",NA,NA,NA,FALSE,3.69553641533475,2.09144234657288,700.398803710938,0.00258834928437066 +"1/4/2025 5:18:53 PM","224,400","Neat","20250102_Tulum_NeatK562_Seq22",12,"Q9UFW8","Q9UFW8",0,345.819519042969,"TALYVTPLDR","TALYVTPLDR",594.573486328125,38.7000007629395,"directDIA™","_TALYVTPLDR_","_TALYVTPLDR_.2",3.44638078150977e-11,34.7418594360352,0.0136544273960411,0.108647294342518,0.103679656982422,0.0786463916301727,0.536181353032589,"93498.6;63666.5;17679.5;1","0.535;0.364;0.101;0",0.00115284638013691,2,"_TALYVTPLDR_.2",574.819152832031,0.360223896801472,594.573486328125,TRUE,TRUE,594.573486328125,0.654535380743055,467.969512939453,-1.38035941123962,1,"y5","noloss",601.330383300781,5,"y",FALSE,NA,NA,192.018905639648,2920.26245117188,1.17779590668008,601.328772207404,FALSE,0.0669741109013557,"1;0.319;0.065",NA,NA,NA,FALSE,3.77126923494502,3.8570077419281,601.330383300781,0.00226777877457993 +"1/4/2025 5:18:53 PM","224,400","Neat","20250102_Tulum_NeatK562_Seq22",12,"Q9UFW8","Q9UFW8",0,345.819519042969,"TALYVTPLDR","TALYVTPLDR",594.573486328125,38.7000007629395,"directDIA™","_TALYVTPLDR_","_TALYVTPLDR_.2",3.44638078150977e-11,34.7418594360352,0.0136544273960411,0.108647294342518,0.103679656982422,0.0786463916301727,0.536181353032589,"93498.6;63666.5;17679.5;1","0.535;0.364;0.101;0",0.0975803732872009,2,"_TALYVTPLDR_.2",574.819152832031,0.360223896801472,594.573486328125,TRUE,TRUE,594.573486328125,0.654535380743055,467.969512939453,-1.38035941123962,1,"y4","noloss",500.28271484375,4,"y",TRUE,NA,NA,22.3816699981689,1131.55432128906,NA,500.281430905687,FALSE,0.75525826215744,"1;0.27;0.043",NA,NA,NA,TRUE,3.61377516195599,NA,500.28271484375,0.00180790924885825 +"1/4/2025 5:18:53 PM","224,400","Neat","20250102_Tulum_NeatK562_Seq22",12,"Q9UFW8","Q9UFW8",0,345.819519042969,"TALYVTPLDR","TALYVTPLDR",594.573486328125,38.7000007629395,"directDIA™","_TALYVTPLDR_","_TALYVTPLDR_.2",3.44638078150977e-11,34.7418594360352,0.0136544273960411,0.108647294342518,0.103679656982422,0.0786463916301727,0.536181353032589,"93498.6;63666.5;17679.5;1","0.535;0.364;0.101;0",0.00143209204543382,2,"_TALYVTPLDR_.2",574.819152832031,0.360223896801472,594.573486328125,TRUE,TRUE,594.573486328125,0.654535380743055,467.969512939453,-1.38035941123962,1,"b4","noloss",449.239471435547,4,"b",TRUE,NA,NA,27.9201545715332,1001.18011474609,-1.36303208001643,449.238401345502,FALSE,0.415389388799667,"1;0.246;0.032",NA,NA,NA,TRUE,3.85869119614962,1.01897478103638,449.239471435547,0.00173347639339125 +"1/4/2025 5:18:53 PM","224,400","Neat","20250102_Tulum_NeatK562_Seq22",12,"Q9UFW8","Q9UFW8",0,345.819519042969,"TALYVTPLDR","TALYVTPLDR",594.573486328125,38.7000007629395,"directDIA™","_TALYVTPLDR_","_TALYVTPLDR_.2",3.44638078150977e-11,34.7418594360352,0.0136544273960411,0.108647294342518,0.103679656982422,0.0786463916301727,0.536181353032589,"93498.6;63666.5;17679.5;1","0.535;0.364;0.101;0",0.00316056958399713,2,"_TALYVTPLDR_.2",574.819152832031,0.360223896801472,594.573486328125,TRUE,TRUE,594.573486328125,0.654535380743055,467.969512939453,-1.38035941123962,1,"y8","noloss",976.546203613281,8,"y",TRUE,NA,NA,94.0080871582031,2119.005859375,3.21779297622347,976.543974836099,FALSE,0,"1;0.506;0.166;0.041",NA,NA,NA,FALSE,4.22867970579704,5.50009155273438,976.546203613281,0.00412950111299262 +"1/4/2025 5:18:53 PM","224,400","Neat","20250102_Tulum_NeatK562_Seq22",12,"Q9UFW8","Q9UFW8",0,345.819519042969,"AEFEEQNVR","AEFEEQNVR",345.819519042969,-11.0587348937988,"directDIA™","_AEFEEQNVR_","_AEFEEQNVR_.2",4.04784199276827e-08,14.8195285797119,-0.00910328292168572,0.0602502189576626,0.0904092788696289,0.401688784360886,0.691545287768046,"119854.3;62998.3;33214.4;0.9","0.555;0.292;0.154;0",0.000478915055282414,2,"_AEFEEQNVR_.2",561.264709472656,0.660973602533341,345.819519042969,TRUE,TRUE,345.819519042969,-0.187998172813318,603.388122558594,-2.50115251541138,1,"y7","noloss",921.442443847656,7,"y",FALSE,NA,NA,152.768600463867,3293.0830078125,-0.292360839528392,921.440526505293,FALSE,0.309864491224289,"1;0.478;0.149;0.035",NA,NA,NA,TRUE,3.90330707531337,1.78844511508942,921.442443847656,0.0035966728105646 +"1/4/2025 5:18:53 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PM","224,400","Neat","20250102_Tulum_NeatK562_Seq22",12,"Q9UFW8","Q9UFW8",0,345.819519042969,"AEFEEQNVR","AEFEEQNVR",345.819519042969,-11.0587348937988,"directDIA™","_AEFEEQNVR_","_AEFEEQNVR_.2",4.04784199276827e-08,14.8195285797119,-0.00910328292168572,0.0602502189576626,0.0904092788696289,0.401688784360886,0.691545287768046,"119854.3;62998.3;33214.4;0.9","0.555;0.292;0.154;0",0.00243649375624955,2,"_AEFEEQNVR_.2",561.264709472656,0.660973602533341,345.819519042969,TRUE,TRUE,345.819519042969,-0.187998172813318,603.388122558594,-2.50115251541138,1,"y6","noloss",774.374084472656,6,"y",FALSE,NA,NA,98.919563293457,1774.05114746094,1.86844928108273,774.372357519994,FALSE,0.468700855970383,"1;0.404;0.108;0.022",NA,NA,NA,TRUE,3.73888543623045,4.09857225418091,774.374084472656,0.0028952959866291 +"1/4/2025 5:18:53 PM","224,400","Neat","20250102_Tulum_NeatK562_Seq22",12,"Q9UFW8","Q9UFW8",0,345.819519042969,"AEFEEQNVR","AEFEEQNVR",345.819519042969,-11.0587348937988,"directDIA™","_AEFEEQNVR_","_AEFEEQNVR_.2",4.04784199276827e-08,14.8195285797119,-0.00910328292168572,0.0602502189576626,0.0904092788696289,0.401688784360886,0.691545287768046,"119854.3;62998.3;33214.4;0.9","0.555;0.292;0.154;0",0.00448834430426359,2,"_AEFEEQNVR_.2",561.264709472656,0.660973602533341,345.819519042969,TRUE,TRUE,345.819519042969,-0.187998172813318,603.388122558594,-2.50115251541138,1,"y4","noloss",516.288879394531,4,"y",TRUE,NA,NA,78.6639175415039,1157.92041015625,-0.27803328296857,516.287515146255,FALSE,0.102231301367283,"1;0.278;0.046",NA,NA,NA,FALSE,3.59976783072507,2.36438012123108,516.288879394531,0.00185852009940553 +"1/4/2025 5:18:53 PM","224,400","Neat","20250102_Tulum_NeatK562_Seq22",12,"Q9UFW8","Q9UFW8",0,345.819519042969,"AEFEEQNVR","AEFEEQNVR",345.819519042969,-11.0587348937988,"directDIA™","_AEFEEQNVR_","_AEFEEQNVR_.2",4.04784199276827e-08,14.8195285797119,-0.00910328292168572,0.0602502189576626,0.0904092788696289,0.401688784360886,0.691545287768046,"119854.3;62998.3;33214.4;0.9","0.555;0.292;0.154;0",0.000746605568565428,2,"_AEFEEQNVR_.2",561.264709472656,0.660973602533341,345.819519042969,TRUE,TRUE,345.819519042969,-0.187998172813318,603.388122558594,-2.50115251541138,1,"y5","NH3",628.304931640625,5,"y",TRUE,NA,NA,85.7369384765625,1551.26525878906,-1.7022255365449,628.303251775219,FALSE,0.0133749227970839,"1;0.332;0.071",NA,NA,NA,FALSE,3.81038407655026,0.971425712108612,628.304931640625,0.00239408310674143 +"1/4/2025 5:18:53 PM","224,400","Neat","20250102_Tulum_NeatK562_Seq22",12,"Q9UFW8","Q9UFW8",0,345.819519042969,"AEFEEQNVR","AEFEEQNVR",345.819519042969,-11.0587348937988,"directDIA™","_AEFEEQNVR_","_AEFEEQNVR_.2",4.04784199276827e-08,14.8195285797119,-0.00910328292168572,0.0602502189576626,0.0904092788696289,0.401688784360886,0.691545287768046,"119854.3;62998.3;33214.4;0.9","0.555;0.292;0.154;0",0.00233714445494115,2,"_AEFEEQNVR_.2",561.264709472656,0.660973602533341,345.819519042969,TRUE,TRUE,345.819519042969,-0.187998172813318,603.388122558594,-2.50115251541138,1,"b3","noloss",348.155395507813,3,"b",TRUE,NA,NA,27.2055435180664,734.362548828125,-1.32298359055938,348.154538176554,FALSE,0.409245431423187,"1;0.199;0.013",NA,NA,NA,TRUE,4.4987626068487,1.13951563835144,348.155395507813,0.00156626847468317 +"1/4/2025 5:18:53 PM","224,400","Neat","20250102_Tulum_NeatK562_Seq22",12,"Q9UFW8","Q9UFW8",0,345.819519042969,"VTEFGGELHEDGGK","VTEFGGELHEDGGK",218.739227294922,3.26279950141907,"directDIA™","_VTEFGGELHEDGGK_","_VTEFGGELHEDGGK_.3",1.72274879079216e-08,20.2693367004395,0.0256006386642333,0.0770872160792351,0.093109130859375,0.336537748575211,0.361792359811564,"163158;60408.6;44451.7;37115.5;11180.6","0.516;0.191;0.141;0.117;0.035",0.00331936683505774,3,"_VTEFGGELHEDGGK_.3",492.231811523438,0.385788323916495,218.739227294922,TRUE,TRUE,218.739227294922,1.09776673821302,1132.42224121094,-1.36396455764771,2,"y11","noloss",573.264709472656,11,"y",FALSE,NA,NA,27.2540130615234,756.776123046875,NA,573.263267940394,FALSE,0.25232070684433,"1;0.592;0.222;0.062",NA,NA,NA,FALSE,3.6680314845719,NA,573.264709472656,0.00210275300333967 +"1/4/2025 5:18:53 PM","224,400","Neat","20250102_Tulum_NeatK562_Seq22",12,"Q9UFW8","Q9UFW8",0,345.819519042969,"VTEFGGELHEDGGK","VTEFGGELHEDGGK",218.739227294922,3.26279950141907,"directDIA™","_VTEFGGELHEDGGK_","_VTEFGGELHEDGGK_.3",1.72274879079216e-08,20.2693367004395,0.0256006386642333,0.0770872160792351,0.093109130859375,0.336537748575211,0.361792359811564,"163158;60408.6;44451.7;37115.5;11180.6","0.516;0.191;0.141;0.117;0.035",0.000825361930765212,3,"_VTEFGGELHEDGGK_.3",492.231811523438,0.385788323916495,218.739227294922,TRUE,TRUE,218.739227294922,1.09776673821302,1132.42224121094,-1.36396455764771,2,"y12","noloss",637.786010742188,12,"y",TRUE,NA,NA,145.521896362305,3304.02270507813,1.05464689658134,637.784364043516,FALSE,0.24468307197094,"1;0.66;0.27;0.082",NA,NA,NA,FALSE,3.82195397391473,3.63654255867004,637.786010742188,0.00243758877826333 +"1/4/2025 5:18:53 PM","224,400","Neat","20250102_Tulum_NeatK562_Seq22",12,"Q9UFW8","Q9UFW8",0,345.819519042969,"VTEFGGELHEDGGK","VTEFGGELHEDGGK",218.739227294922,3.26279950141907,"directDIA™","_VTEFGGELHEDGGK_","_VTEFGGELHEDGGK_.3",1.72274879079216e-08,20.2693367004395,0.0256006386642333,0.0770872160792351,0.093109130859375,0.336537748575211,0.361792359811564,"163158;60408.6;44451.7;37115.5;11180.6","0.516;0.191;0.141;0.117;0.035",0.00567791517823935,3,"_VTEFGGELHEDGGK_.3",492.231811523438,0.385788323916495,218.739227294922,TRUE,TRUE,218.739227294922,1.09776673821302,1132.42224121094,-1.36396455764771,1,"y10","noloss",998.453735351563,10,"y",FALSE,NA,NA,56.5999565124512,1452.97192382813,NA,998.451550285978,FALSE,0,"1;0.517;0.173;0.043",NA,NA,NA,FALSE,4.35714040906018,NA,998.453735351563,0.00435040311687738 +"1/4/2025 5:18:53 PM","224,400","Neat","20250102_Tulum_NeatK562_Seq22",12,"Q9UFW8","Q9UFW8",0,345.819519042969,"VTEFGGELHEDGGK","VTEFGGELHEDGGK",218.739227294922,3.26279950141907,"directDIA™","_VTEFGGELHEDGGK_","_VTEFGGELHEDGGK_.3",1.72274879079216e-08,20.2693367004395,0.0256006386642333,0.0770872160792351,0.093109130859375,0.336537748575211,0.361792359811564,"163158;60408.6;44451.7;37115.5;11180.6","0.516;0.191;0.141;0.117;0.035",0.00726904161274433,3,"_VTEFGGELHEDGGK_.3",492.231811523438,0.385788323916495,218.739227294922,TRUE,TRUE,218.739227294922,1.09776673821302,1132.42224121094,-1.36396455764771,2,"y12","H2O",628.78076171875,12,"y",TRUE,NA,NA,44.2891693115234,1283.26306152344,-0.875980832536011,628.779112287486,FALSE,0.692306399345398,"1;0.65;0.263;0.079",NA,NA,NA,TRUE,3.81097305495479,1.74724304676056,628.78076171875,0.0023962665403841 +"1/4/2025 5:18:53 PM","224,400","Neat","20250102_Tulum_NeatK562_Seq22",12,"Q9UFW8","Q9UFW8",0,345.819519042969,"VTEFGGELHEDGGK","VTEFGGELHEDGGK",218.739227294922,3.26279950141907,"directDIA™","_VTEFGGELHEDGGK_","_VTEFGGELHEDGGK_.3",1.72274879079216e-08,20.2693367004395,0.0256006386642333,0.0770872160792351,0.093109130859375,0.336537748575211,0.361792359811564,"163158;60408.6;44451.7;37115.5;11180.6","0.516;0.191;0.141;0.117;0.035",0.0752620175480843,3,"_VTEFGGELHEDGGK_.3",492.231811523438,0.385788323916495,218.739227294922,TRUE,TRUE,218.739227294922,1.09776673821302,1132.42224121094,-1.36396455764771,1,"y6","noloss",642.2841796875,6,"y",TRUE,NA,NA,18.3112506866455,926.072143554688,NA,642.282534353773,FALSE,0.483750998973846,"1;0.339;0.075",NA,NA,NA,TRUE,3.82732368282026,NA,642.2841796875,0.00245822945201875 +"1/4/2025 5:18:53 PM","224,400","Neat","20250102_Tulum_NeatK562_Seq22",12,"Q9UFW8","Q9UFW8",0,345.819519042969,"VTEFGGELHEDGGK","VTEFGGELHEDGGK",218.739227294922,3.26279950141907,"directDIA™","_VTEFGGELHEDGGK_","_VTEFGGELHEDGGK_.3",1.72274879079216e-08,20.2693367004395,0.0256006386642333,0.0770872160792351,0.093109130859375,0.336537748575211,0.361792359811564,"163158;60408.6;44451.7;37115.5;11180.6","0.516;0.191;0.141;0.117;0.035",0.000704742793459445,3,"_VTEFGGELHEDGGK_.3",492.231811523438,0.385788323916495,218.739227294922,TRUE,TRUE,218.739227294922,1.09776673821302,1132.42224121094,-1.36396455764771,2,"y13","noloss",688.309875488281,13,"y",FALSE,NA,NA,134.88525390625,3246.80493164063,2.86976444921858,688.308188661354,FALSE,0.168777361512184,"1;0.713;0.31;0.1;0.026",NA,NA,NA,FALSE,3.72975872843534,5.32043695449829,688.309875488281,0.00256722976597066 +"1/4/2025 5:18:53 PM","224,400","Neat","20250102_Tulum_NeatK562_Seq22",12,"Q9UFW8","Q9UFW8",0,345.819519042969,"MCLEANIPLEK","MCLEANIPLEK",183.745422363281,48.6897315979004,"directDIA™","_MC[Carbamidomethyl (C)]LEANIPLEK_","_MC[Carbamidomethyl (C)]LEANIPLEK_.2",5.1573713694417e-10,38.9050903320313,0.114303512709952,0.0356842018663883,0.141304016113281,-0.0519717037677765,0.360271954288085,"38991.4;16479.9;53016.6;0.9;15637.8","0.314;0.133;0.427;0;0.126",0.000888486509211361,2,"_MC[Carbamidomethyl (C)]LEANIPLEK_.2",659.330688476563,0.239663004130125,183.745422363281,TRUE,TRUE,183.745422363281,-1.13497072913901,178.901763916016,-3.51771259307861,1,"y9","noloss",1026.5830078125,9,"y",FALSE,NA,NA,129.949310302734,2200.95751953125,1.427257878509,1026.58081089872,FALSE,0,"1;0.531;0.182;0.046",NA,NA,NA,FALSE,4.49021347306577,3.56728029251099,1026.5830078125,0.00460957685290007 +"1/4/2025 5:18:53 PM","224,400","Neat","20250102_Tulum_NeatK562_Seq22",12,"Q9UFW8","Q9UFW8",0,345.819519042969,"MCLEANIPLEK","MCLEANIPLEK",183.745422363281,48.6897315979004,"directDIA™","_MC[Carbamidomethyl (C)]LEANIPLEK_","_MC[Carbamidomethyl (C)]LEANIPLEK_.2",5.1573713694417e-10,38.9050903320313,0.114303512709952,0.0356842018663883,0.141304016113281,-0.0519717037677765,0.360271954288085,"38991.4;16479.9;53016.6;0.9;15637.8","0.314;0.133;0.427;0;0.126",0.00182460411451757,2,"_MC[Carbamidomethyl (C)]LEANIPLEK_.2",659.330688476563,0.239663004130125,183.745422363281,TRUE,TRUE,183.745422363281,-1.13497072913901,178.901763916016,-3.51771259307861,1,"y4","noloss",486.292236328125,4,"y",FALSE,NA,NA,6.64449501037598,330.515319824219,NA,486.29105341612,FALSE,0.146848037838936,"1;0.264;0.04",NA,NA,NA,FALSE,3.66721787699212,NA,486.292236328125,0.00178333958250498 +"1/4/2025 5:18:53 PM","224,400","Neat","20250102_Tulum_NeatK562_Seq22",12,"Q9UFW8","Q9UFW8",0,345.819519042969,"MCLEANIPLEK","MCLEANIPLEK",183.745422363281,48.6897315979004,"directDIA™","_MC[Carbamidomethyl (C)]LEANIPLEK_","_MC[Carbamidomethyl (C)]LEANIPLEK_.2",5.1573713694417e-10,38.9050903320313,0.114303512709952,0.0356842018663883,0.141304016113281,-0.0519717037677765,0.360271954288085,"38991.4;16479.9;53016.6;0.9;15637.8","0.314;0.133;0.427;0;0.126",0.0132021782919765,2,"_MC[Carbamidomethyl (C)]LEANIPLEK_.2",659.330688476563,0.239663004130125,183.745422363281,TRUE,TRUE,183.745422363281,-1.13497072913901,178.901763916016,-3.51771259307861,1,"y7","noloss",784.456359863281,7,"y",TRUE,NA,NA,9.01568222045898,477.214080810547,NA,784.454658112584,FALSE,0.014280023984611,"1;0.409;0.11;0.023",NA,NA,NA,FALSE,3.79042916949145,NA,784.456359863281,0.00297342626861886 +"1/4/2025 5:18:53 PM","224,400","Neat","20250102_Tulum_NeatK562_Seq22",12,"Q9UFW8","Q9UFW8",0,345.819519042969,"MCLEANIPLEK","MCLEANIPLEK",183.745422363281,48.6897315979004,"directDIA™","_MC[Carbamidomethyl (C)]LEANIPLEK_","_MC[Carbamidomethyl (C)]LEANIPLEK_.2",5.1573713694417e-10,38.9050903320313,0.114303512709952,0.0356842018663883,0.141304016113281,-0.0519717037677765,0.360271954288085,"38991.4;16479.9;53016.6;0.9;15637.8","0.314;0.133;0.427;0;0.126",0.00494796549901366,2,"_MC[Carbamidomethyl (C)]LEANIPLEK_.2",659.330688476563,0.239663004130125,183.745422363281,TRUE,TRUE,183.745422363281,-1.13497072913901,178.901763916016,-3.51771259307861,1,"b3","noloss",405.162475585938,3,"b",TRUE,NA,NA,16.4534492492676,550.879089355469,-1.11265748561369,405.161567016229,FALSE,0.146848037838936,"1;0.226;0.024",NA,NA,NA,FALSE,4.09031249467707,1.12982738018036,405.162475585938,0.00165724113626345 +"1/4/2025 5:18:53 PM","224,400","Neat","20250102_Tulum_NeatK562_Seq22",12,"Q9UFW8","Q9UFW8",0,345.819519042969,"MCLEANIPLEK","MCLEANIPLEK",183.745422363281,48.6897315979004,"directDIA™","_MC[Carbamidomethyl (C)]LEANIPLEK_","_MC[Carbamidomethyl (C)]LEANIPLEK_.2",5.1573713694417e-10,38.9050903320313,0.114303512709952,0.0356842018663883,0.141304016113281,-0.0519717037677765,0.360271954288085,"38991.4;16479.9;53016.6;0.9;15637.8","0.314;0.133;0.427;0;0.126",0.00378330238163471,2,"_MC[Carbamidomethyl (C)]LEANIPLEK_.2",659.330688476563,0.239663004130125,183.745422363281,TRUE,TRUE,183.745422363281,-1.13497072913901,178.901763916016,-3.51771259307861,1,"y8","noloss",913.498901367188,8,"y",FALSE,NA,NA,47.1516189575195,568.100463867188,0.502928116715742,913.496980419321,FALSE,0.331036895513535,"1;0.474;0.147;0.034",NA,NA,NA,TRUE,3.85398779602684,2.60577344894409,913.498901367188,0.00352061361755306 +"1/4/2025 5:18:53 PM","224,400","Neat","20250102_Tulum_NeatK562_Seq22",12,"Q9UFW8","Q9UFW8",0,345.819519042969,"MCLEANIPLEK","MCLEANIPLEK",183.745422363281,48.6897315979004,"directDIA™","_MC[Carbamidomethyl (C)]LEANIPLEK_","_MC[Carbamidomethyl (C)]LEANIPLEK_.2",5.1573713694417e-10,38.9050903320313,0.114303512709952,0.0356842018663883,0.141304016113281,-0.0519717037677765,0.360271954288085,"38991.4;16479.9;53016.6;0.9;15637.8","0.314;0.133;0.427;0;0.126",0.145229205489159,2,"_MC[Carbamidomethyl (C)]LEANIPLEK_.2",659.330688476563,0.239663004130125,183.745422363281,TRUE,TRUE,183.745422363281,-1.13497072913901,178.901763916016,-3.51771259307861,1,"y5","noloss",599.376281738281,5,"y",TRUE,NA,NA,0.141304016113281,0.983917951583862,NA,599.374693638069,FALSE,0.959810972213745,"1;0.318;0.065",NA,NA,NA,TRUE,3.76439434350576,NA,599.376281738281,0.0022562886846071 +"1/4/2025 6:39:58 PM","223,400","Neat","20250102_Tulum_NeatK562_Seq23",13,"Q96DR4","Q96DR4",0,NA,"MEGLSDVASFATK","MEGLSDVASFATK",NA,88.646858215332,"directDIA™","_[Acetyl (Protein N-term)]MEGLSDVASFATK_","_[Acetyl (Protein N-term)]MEGLSDVASFATK_.2",6.85724783589441e-08,52.4493865966797,-0.0351859604063023,0.0397362746298313,0.0363349914550781,0.23718386888504,0.455239417652289,"17392.9;0.9;0.6;0.9;0.8","1;0;0;0;0",0.00125674228183925,2,"_[Acetyl (Protein N-term)]MEGLSDVASFATK_.2",699.33447265625,0.350128661096096,62.540340423584,TRUE,TRUE,62.540340423584,0.891091551865801,1772.5537109375,-0.523656368255615,1,"y9","noloss",925.462524414062,9,"y",FALSE,NA,NA,35.5054779052734,2263.15161132813,1.82323492223967,925.460549636772,FALSE,0,"1;0.48;0.151;0.035",NA,NA,NA,FALSE,3.68794744291693,3.95705842971802,925.462524414062,0.00341305715042829 +"1/4/2025 6:39:58 PM","223,400","Neat","20250102_Tulum_NeatK562_Seq23",13,"Q96DR4","Q96DR4",0,NA,"MEGLSDVASFATK","MEGLSDVASFATK",NA,88.646858215332,"directDIA™","_[Acetyl (Protein N-term)]MEGLSDVASFATK_","_[Acetyl (Protein N-term)]MEGLSDVASFATK_.2",6.85724783589441e-08,52.4493865966797,-0.0351859604063023,0.0397362746298313,0.0363349914550781,0.23718386888504,0.455239417652289,"17392.9;0.9;0.6;0.9;0.8","1;0;0;0;0",0.0085489796474576,2,"_[Acetyl (Protein N-term)]MEGLSDVASFATK_.2",699.33447265625,0.350128661096096,62.540340423584,TRUE,TRUE,62.540340423584,0.891091551865801,1772.5537109375,-0.523656368255615,1,"b3","noloss",360.122375488281,3,"b",FALSE,NA,NA,24.9532737731934,1091.97839355469,0.220829632787424,360.121478451311,FALSE,0.267007082700729,"1;0.205;0.015",NA,NA,NA,FALSE,3.86627683150806,2.71175169944763,360.122375488281,0.00139233279685799 +"1/4/2025 6:39:58 PM","223,400","Neat","20250102_Tulum_NeatK562_Seq23",13,"Q96DR4","Q96DR4",0,NA,"MEGLSDVASFATK","MEGLSDVASFATK",NA,88.646858215332,"directDIA™","_[Acetyl (Protein N-term)]MEGLSDVASFATK_","_[Acetyl (Protein N-term)]MEGLSDVASFATK_.2",6.85724783589441e-08,52.4493865966797,-0.0351859604063023,0.0397362746298313,0.0363349914550781,0.23718386888504,0.455239417652289,"17392.9;0.9;0.6;0.9;0.8","1;0;0;0;0",0.0252344030886889,2,"_[Acetyl (Protein N-term)]MEGLSDVASFATK_.2",699.33447265625,0.350128661096096,62.540340423584,TRUE,TRUE,62.540340423584,0.891091551865801,1772.5537109375,-0.523656368255615,1,"y8","noloss",838.430480957031,8,"y",FALSE,NA,NA,2.08158826828003,108.217308044434,1.87761338841714,838.428637232916,FALSE,0.118348464369774,"1;0.436;0.125;0.027",NA,NA,NA,FALSE,3.63760306425354,4.07662773132324,838.430480957031,0.00304987728669287 +"1/4/2025 6:39:58 PM","223,400","Neat","20250102_Tulum_NeatK562_Seq23",13,"Q96DR4","Q96DR4",0,NA,"MEGLSDVASFATK","MEGLSDVASFATK",NA,88.646858215332,"directDIA™","_[Acetyl (Protein N-term)]MEGLSDVASFATK_","_[Acetyl (Protein N-term)]MEGLSDVASFATK_.2",6.85724783589441e-08,52.4493865966797,-0.0351859604063023,0.0397362746298313,0.0363349914550781,0.23718386888504,0.455239417652289,"17392.9;0.9;0.6;0.9;0.8","1;0;0;0;0",0.0543282553553581,2,"_[Acetyl (Protein N-term)]MEGLSDVASFATK_.2",699.33447265625,0.350128661096096,62.540340423584,TRUE,TRUE,62.540340423584,0.891091551865801,1772.5537109375,-0.523656368255615,1,"y6","noloss",624.335144042969,6,"y",TRUE,NA,NA,2.94218611717224,496.893951416016,NA,624.333556810069,FALSE,0.272645473480225,"1;0.33;0.07",NA,NA,NA,FALSE,3.46698508977012,NA,624.335144042969,0.00216456063541645 +"1/4/2025 6:39:58 PM","223,400","Neat","20250102_Tulum_NeatK562_Seq23",13,"Q96DR4","Q96DR4",0,NA,"MEGLSDVASFATK","MEGLSDVASFATK",NA,88.646858215332,"directDIA™","_[Acetyl (Protein N-term)]MEGLSDVASFATK_","_[Acetyl (Protein N-term)]MEGLSDVASFATK_.2",6.85724783589441e-08,52.4493865966797,-0.0351859604063023,0.0397362746298313,0.0363349914550781,0.23718386888504,0.455239417652289,"17392.9;0.9;0.6;0.9;0.8","1;0;0;0;0",0.01857665553689,2,"_[Acetyl (Protein N-term)]MEGLSDVASFATK_.2",699.33447265625,0.350128661096096,62.540340423584,TRUE,TRUE,62.540340423584,0.891091551865801,1772.5537109375,-0.523656368255615,1,"y11","noloss",1095.56811523438,11,"y",TRUE,NA,NA,0.0363349914550781,0.916977763175964,NA,1095.56570257119,FALSE,0.583267509937286,"1;0.567;0.205;0.055",NA,NA,NA,TRUE,4.42928509441472,NA,1095.56811523438,0.00485258352272364 +"1/4/2025 6:39:58 PM","223,400","Neat","20250102_Tulum_NeatK562_Seq23",13,"Q96DR4","Q96DR4",0,NA,"MEGLSDVASFATK","MEGLSDVASFATK",NA,88.646858215332,"directDIA™","_[Acetyl (Protein N-term)]MEGLSDVASFATK_","_[Acetyl (Protein 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PM","223,400","Neat","20250102_Tulum_NeatK562_Seq23",13,"Q96S19","Q96S19",0,36.3991241455078,"ASGLLLER","ASGLLLER",34.4523811340332,20.7292003631592,"directDIA™","_ASGLLLER_","_ASGLLLER_.2",2.24339371815179e-06,27.2439708709717,-0.0654618706158061,0.0742944180965424,0.0363311767578125,0.243821635842323,0.0758673171512783,"40629.6;51347.2;23670.4;15586.8","0.31;0.391;0.18;0.119",0.0148038491606712,2,"_ASGLLLER_.2",429.755798339844,0.108447408396751,34.4523811340332,TRUE,TRUE,34.4523811340332,-0.234021214010247,1592.10485839844,-2.62742328643799,1,"y3","noloss",417.24560546875,3,"y",FALSE,NA,NA,7.66961765289307,579.37109375,-2.81887495023467,417.244734483799,FALSE,0,"1;0.231;0.026",NA,NA,NA,FALSE,3.79640746685254,-0.73140561580658,417.24560546875,0.00158403433211297 +"1/4/2025 6:39:58 PM","223,400","Neat","20250102_Tulum_NeatK562_Seq23",13,"Q96S19","Q96S19",0,36.3991241455078,"ASGLLLER","ASGLLLER",34.4523811340332,20.7292003631592,"directDIA™","_ASGLLLER_","_ASGLLLER_.2",2.24339371815179e-06,27.2439708709717,-0.0654618706158061,0.0742944180965424,0.0363311767578125,0.243821635842323,0.0758673171512783,"40629.6;51347.2;23670.4;15586.8","0.31;0.391;0.18;0.119",0.018805718049407,2,"_ASGLLLER_.2",429.755798339844,0.108447408396751,34.4523811340332,TRUE,TRUE,34.4523811340332,-0.234021214010247,1592.10485839844,-2.62742328643799,1,"y6","noloss",700.435180664063,6,"y",FALSE,NA,NA,11.1734628677368,1339.59155273438,NA,700.433621570127,FALSE,0.539225101470947,"1;0.367;0.089;0.017",NA,NA,NA,TRUE,3.49624039922508,NA,700.435180664063,0.00244888977567622 +"1/4/2025 6:39:58 PM","223,400","Neat","20250102_Tulum_NeatK562_Seq23",13,"Q96S19","Q96S19",0,36.3991241455078,"ASGLLLER","ASGLLLER",34.4523811340332,20.7292003631592,"directDIA™","_ASGLLLER_","_ASGLLLER_.2",2.24339371815179e-06,27.2439708709717,-0.0654618706158061,0.0742944180965424,0.0363311767578125,0.243821635842323,0.0758673171512783,"40629.6;51347.2;23670.4;15586.8","0.31;0.391;0.18;0.119",0.0675162374973297,2,"_ASGLLLER_.2",429.755798339844,0.108447408396751,34.4523811340332,TRUE,TRUE,34.4523811340332,-0.234021214010247,1592.10485839844,-2.62742328643799,1,"b4","noloss",329.181945800781,4,"b",TRUE,NA,NA,2.53039860725403,299.487487792969,NA,329.181215834113,FALSE,0.627638578414917,"1;0.19;0.01",NA,NA,NA,TRUE,4.22967545644383,NA,329.181945800781,0.00139233279685799 +"1/4/2025 6:39:58 PM","223,400","Neat","20250102_Tulum_NeatK562_Seq23",13,"Q96S19","Q96S19",0,36.3991241455078,"ASGLLLER","ASGLLLER",34.4523811340332,20.7292003631592,"directDIA™","_ASGLLLER_","_ASGLLLER_.2",2.24339371815179e-06,27.2439708709717,-0.0654618706158061,0.0742944180965424,0.0363311767578125,0.243821635842323,0.0758673171512783,"40629.6;51347.2;23670.4;15586.8","0.31;0.391;0.18;0.119",0.00494478456676006,2,"_ASGLLLER_.2",429.755798339844,0.108447408396751,34.4523811340332,TRUE,TRUE,34.4523811340332,-0.234021214010247,1592.10485839844,-2.62742328643799,1,"y4","noloss",530.329650878906,4,"y",FALSE,NA,NA,15.6093006134033,795.583251953125,2.36752766788131,530.328465039845,FALSE,0.539225101470947,"1;0.285;0.049",NA,NA,NA,TRUE,3.66199938404988,4.60356378555298,530.329650878906,0.00194206685486194 +"1/4/2025 6:39:58 PM","223,400","Neat","20250102_Tulum_NeatK562_Seq23",13,"Q96S19","Q96S19",0,36.3991241455078,"ASGLLLER","ASGLLLER",34.4523811340332,20.7292003631592,"directDIA™","_ASGLLLER_","_ASGLLLER_.2",2.24339371815179e-06,27.2439708709717,-0.0654618706158061,0.0742944180965424,0.0363311767578125,0.243821635842323,0.0758673171512783,"40629.6;51347.2;23670.4;15586.8","0.31;0.391;0.18;0.119",0.0676508471369743,2,"_ASGLLLER_.2",429.755798339844,0.108447408396751,34.4523811340332,TRUE,TRUE,34.4523811340332,-0.234021214010247,1592.10485839844,-2.62742328643799,1,"y7","noloss",787.467224121094,7,"y",TRUE,NA,NA,1.8675525188446,220.329360961914,NA,787.46563363162,FALSE,0.630978524684906,"1;0.41;0.111;0.023",NA,NA,NA,TRUE,3.7177061750579,NA,787.467224121094,0.00292757176177069 +"1/4/2025 6:39:58 PM","223,400","Neat","20250102_Tulum_NeatK562_Seq23",13,"Q96S19","Q96S19",0,36.3991241455078,"DTALLEDLGK","DTALLEDLGK",42.3756446838379,47.9610748291016,"directDIA™","_DTALLEDLGK_","_DTALLEDLGK_.2",2.86358334105385e-08,38.4337310791016,-0.0965795394070597,0.0301449559628963,0.0425949096679688,0.261760950088501,0.432395341495673,"33541.8;13422.3;0.6;0.8","0.714;0.286;0;0",0.0026617122348398,2,"_DTALLEDLGK_.2",537.787475585938,0.371213622391224,42.3756446838379,FALSE,TRUE,42.3756446838379,-0.339465078393847,453.501586914063,-2.15636849403381,1,"y6","noloss",674.371948242188,6,"y",FALSE,NA,NA,16.291316986084,828.220092773438,0.967380959742446,674.370342314489,FALSE,0.303645879030228,"1;0.355;0.082;0.016",NA,NA,NA,TRUE,3.45865293938225,3.34874653816223,674.371948242188,0.00233241852102478 +"1/4/2025 6:39:58 PM","223,400","Neat","20250102_Tulum_NeatK562_Seq23",13,"Q96S19","Q96S19",0,36.3991241455078,"DTALLEDLGK","DTALLEDLGK",42.3756446838379,47.9610748291016,"directDIA™","_DTALLEDLGK_","_DTALLEDLGK_.2",2.86358334105385e-08,38.4337310791016,-0.0965795394070597,0.0301449559628963,0.0425949096679688,0.261760950088501,0.432395341495673,"33541.8;13422.3;0.6;0.8","0.714;0.286;0;0",0.00589476153254509,2,"_DTALLEDLGK_.2",537.787475585938,0.371213622391224,42.3756446838379,FALSE,TRUE,42.3756446838379,-0.339465078393847,453.501586914063,-2.15636849403381,1,"y8","noloss",858.493103027344,8,"y",TRUE,NA,NA,10.4016695022583,506.211975097656,NA,858.491305674838,FALSE,0.115559652447701,"1;0.446;0.131;0.029",NA,NA,NA,FALSE,3.59006494523819,NA,858.493103027344,0.00308204599490723 +"1/4/2025 6:39:58 PM","223,400","Neat","20250102_Tulum_NeatK562_Seq23",13,"Q96S19","Q96S19",0,36.3991241455078,"DTALLEDLGK","DTALLEDLGK",42.3756446838379,47.9610748291016,"directDIA™","_DTALLEDLGK_","_DTALLEDLGK_.2",2.86358334105385e-08,38.4337310791016,-0.0965795394070597,0.0301449559628963,0.0425949096679688,0.261760950088501,0.432395341495673,"33541.8;13422.3;0.6;0.8","0.714;0.286;0;0",0.00364237884059548,2,"_DTALLEDLGK_.2",537.787475585938,0.371213622391224,42.3756446838379,FALSE,TRUE,42.3756446838379,-0.339465078393847,453.501586914063,-2.15636849403381,1,"b4","noloss",401.203063964844,4,"b",TRUE,NA,NA,24.7291603088379,759.4765625,-1.20791958171801,401.202182616346,FALSE,0,"1;0.224;0.023",NA,NA,NA,FALSE,3.79638808071002,0.988847196102142,401.203063964844,0.00152312252998047 +"1/4/2025 6:39:58 PM","223,400","Neat","20250102_Tulum_NeatK562_Seq23",13,"Q96S19","Q96S19",0,36.3991241455078,"DTALLEDLGK","DTALLEDLGK",42.3756446838379,47.9610748291016,"directDIA™","_DTALLEDLGK_","_DTALLEDLGK_.2",2.86358334105385e-08,38.4337310791016,-0.0965795394070597,0.0301449559628963,0.0425949096679688,0.261760950088501,0.432395341495673,"33541.8;13422.3;0.6;0.8","0.714;0.286;0;0",0.00669115222990513,2,"_DTALLEDLGK_.2",537.787475585938,0.371213622391224,42.3756446838379,FALSE,TRUE,42.3756446838379,-0.339465078393847,453.501586914063,-2.15636849403381,1,"y5","noloss",561.287841796875,5,"y",FALSE,NA,NA,9.67139720916748,373.620971679688,0.30551403904519,561.286487398904,FALSE,0.198385268449783,"1;0.3;0.056",NA,NA,NA,FALSE,3.59747811656576,2.71853184700012,561.287841796875,0.00201922072795868 +"1/4/2025 6:39:58 PM","223,400","Neat","20250102_Tulum_NeatK562_Seq23",13,"Q96S19","Q96S19",0,36.3991241455078,"DTALLEDLGK","DTALLEDLGK",42.3756446838379,47.9610748291016,"directDIA™","_DTALLEDLGK_","_DTALLEDLGK_.2",2.86358334105385e-08,38.4337310791016,-0.0965795394070597,0.0301449559628963,0.0425949096679688,0.261760950088501,0.432395341495673,"33541.8;13422.3;0.6;0.8","0.714;0.286;0;0",0.00929143093526363,2,"_DTALLEDLGK_.2",537.787475585938,0.371213622391224,42.3756446838379,FALSE,TRUE,42.3756446838379,-0.339465078393847,453.501586914063,-2.15636849403381,1,"y7","noloss",787.455993652344,7,"y",FALSE,NA,NA,16.4129314422607,975.354248046875,3.02377425959405,787.454346416046,FALSE,0.303645879030228,"1;0.41;0.111;0.023",NA,NA,NA,TRUE,3.71770656158293,5.11561346054077,787.455993652344,0.00292753031455912 +"1/4/2025 6:39:58 PM","223,400","Neat","20250102_Tulum_NeatK562_Seq23",13,"Q96S19","Q96S19",0,36.3991241455078,"DTALLEDLGK","DTALLEDLGK",42.3756446838379,47.9610748291016,"directDIA™","_DTALLEDLGK_","_DTALLEDLGK_.2",2.86358334105385e-08,38.4337310791016,-0.0965795394070597,0.0301449559628963,0.0425949096679688,0.261760950088501,0.432395341495673,"33541.8;13422.3;0.6;0.8","0.714;0.286;0;0",0.0827678069472313,2,"_DTALLEDLGK_.2",537.787475585938,0.371213622391224,42.3756446838379,FALSE,TRUE,42.3756446838379,-0.339465078393847,453.501586914063,-2.15636849403381,1,"y4","noloss",432.245269775391,4,"y",TRUE,NA,NA,0.0425949096679688,0.708451092243195,NA,432.244302975128,FALSE,0.259986013174057,"1;0.238;0.029",NA,NA,NA,FALSE,3.79642429102692,NA,432.245269775391,0.00164098644185678 +"1/4/2025 6:39:58 PM","223,400","Neat","20250102_Tulum_NeatK562_Seq23",13,"Q96S19","Q96S19",0,36.3991241455078,"AFPLAEWQPSDVDQR","AFPLAEWQPSDVDQR",38.3458709716797,70.179313659668,"directDIA™","_AFPLAEWQPSDVDQR_","_AFPLAEWQPSDVDQR_.2",5.45746675479569e-06,47.3715324401856,0.0337224989258758,0.0239450763911009,0.0590934753417969,0.113032601773739,0.539368768533071,"21394.4;0.8;0.8;1;1","1;0;0;0;0",0.000940403377171606,2,"_AFPLAEWQPSDVDQR_.2",879.925903320313,0.359542778134346,38.3458709716797,TRUE,TRUE,38.3458709716797,NA,380.454040527344,NA,2,"y13","noloss",770.873168945313,13,"y",FALSE,NA,NA,20.421459197998,522.6533203125,1.37406985601373,770.871542629719,FALSE,0,"1;0.8;0.382;0.135;0.039",NA,NA,NA,FALSE,3.71828958742323,3.48377275466919,770.873168945313,0.0028663296773133 +"1/4/2025 6:39:58 PM","223,400","Neat","20250102_Tulum_NeatK562_Seq23",13,"Q96S19","Q96S19",0,36.3991241455078,"AFPLAEWQPSDVDQR","AFPLAEWQPSDVDQR",38.3458709716797,70.179313659668,"directDIA™","_AFPLAEWQPSDVDQR_","_AFPLAEWQPSDVDQR_.2",5.45746675479569e-06,47.3715324401856,0.0337224989258758,0.0239450763911009,0.0590934753417969,0.113032601773739,0.539368768533071,"21394.4;0.8;0.8;1;1","1;0;0;0;0",0.00116419862024486,2,"_AFPLAEWQPSDVDQR_.2",879.925903320313,0.359542778134346,38.3458709716797,TRUE,TRUE,38.3458709716797,NA,380.454040527344,NA,1,"y7","noloss",816.384643554688,7,"y",TRUE,NA,NA,67.4103775024414,1288.76879882813,-2.28896244138491,816.382957990222,FALSE,0.0890151858329773,"1;0.425;0.119;0.025",NA,NA,NA,FALSE,3.69253474469491,-0.22428822517395,816.384643554688,0.00301452866136105 +"1/4/2025 6:39:58 PM","223,400","Neat","20250102_Tulum_NeatK562_Seq23",13,"Q96S19","Q96S19",0,36.3991241455078,"AFPLAEWQPSDVDQR","AFPLAEWQPSDVDQR",38.3458709716797,70.179313659668,"directDIA™","_AFPLAEWQPSDVDQR_","_AFPLAEWQPSDVDQR_.2",5.45746675479569e-06,47.3715324401856,0.0337224989258758,0.0239450763911009,0.0590934753417969,0.113032601773739,0.539368768533071,"21394.4;0.8;0.8;1;1","1;0;0;0;0",0.0058969696983695,2,"_AFPLAEWQPSDVDQR_.2",879.925903320313,0.359542778134346,38.3458709716797,TRUE,TRUE,38.3458709716797,NA,380.454040527344,NA,1,"y9","noloss",1130.5224609375,9,"y",FALSE,NA,NA,11.233362197876,569.280700683594,0.879506934024454,1130.52028140972,FALSE,0.219073295593262,"1;0.585;0.217;0.059",NA,NA,NA,FALSE,4.45852712799541,2.80739951133728,1130.5224609375,0.00504046506089798 +"1/4/2025 6:39:58 PM","223,400","Neat","20250102_Tulum_NeatK562_Seq23",13,"Q96S19","Q96S19",0,36.3991241455078,"AFPLAEWQPSDVDQR","AFPLAEWQPSDVDQR",38.3458709716797,70.179313659668,"directDIA™","_AFPLAEWQPSDVDQR_","_AFPLAEWQPSDVDQR_.2",5.45746675479569e-06,47.3715324401856,0.0337224989258758,0.0239450763911009,0.0590934753417969,0.113032601773739,0.539368768533071,"21394.4;0.8;0.8;1;1","1;0;0;0;0",0.000751996296457946,2,"_AFPLAEWQPSDVDQR_.2",879.925903320313,0.359542778134346,38.3458709716797,TRUE,TRUE,38.3458709716797,NA,380.454040527344,NA,1,"y8","noloss",944.443176269531,8,"y",TRUE,NA,NA,1.20543193817139,141.189086914063,NA,944.441265297503,FALSE,0.666666686534882,"1;0.489;0.156;0.037",NA,NA,NA,TRUE,3.67428574490524,NA,944.443176269531,0.00347015409944017 +"1/4/2025 6:39:58 PM","223,400","Neat","20250102_Tulum_NeatK562_Seq23",13,"Q96S19","Q96S19",0,36.3991241455078,"AFPLAEWQPSDVDQR","AFPLAEWQPSDVDQR",38.3458709716797,70.179313659668,"directDIA™","_AFPLAEWQPSDVDQR_","_AFPLAEWQPSDVDQR_.2",5.45746675479569e-06,47.3715324401856,0.0337224989258758,0.0239450763911009,0.0590934753417969,0.113032601773739,0.539368768533071,"21394.4;0.8;0.8;1;1","1;0;0;0;0",0.0742634162306786,2,"_AFPLAEWQPSDVDQR_.2",879.925903320313,0.359542778134346,38.3458709716797,TRUE,TRUE,38.3458709716797,NA,380.454040527344,NA,1,"y10","noloss",1259.56506347656,10,"y",FALSE,NA,NA,6.69104862213135,338.022308349609,NA,1259.56274396352,FALSE,0.522280216217041,"1;0.652;0.264;0.079",NA,NA,NA,TRUE,4.07881318298724,NA,1259.56506347656,0.00513753058573837 +"1/4/2025 6:39:58 PM","223,400","Neat","20250102_Tulum_NeatK562_Seq23",13,"Q96S19","Q96S19",0,36.3991241455078,"AFPLAEWQPSDVDQR","AFPLAEWQPSDVDQR",38.3458709716797,70.179313659668,"directDIA™","_AFPLAEWQPSDVDQR_","_AFPLAEWQPSDVDQR_.2",5.45746675479569e-06,47.3715324401856,0.0337224989258758,0.0239450763911009,0.0590934753417969,0.113032601773739,0.539368768533071,"21394.4;0.8;0.8;1;1","1;0;0;0;0",0.0162095986306667,2,"_AFPLAEWQPSDVDQR_.2",879.925903320313,0.359542778134346,38.3458709716797,TRUE,TRUE,38.3458709716797,NA,380.454040527344,NA,1,"y11","noloss",1330.60217285156,11,"y",TRUE,NA,NA,0.0590934753417969,0.998694002628326,NA,1330.60000418798,FALSE,0.0926815345883369,"1;0.689;0.292;0.091;0.023",NA,NA,NA,FALSE,3.79153503206687,NA,1330.60217285156,0.005045024752111 +"1/4/2025 6:39:58 PM","223,400","Neat","20250102_Tulum_NeatK562_Seq23",13,"Q96S19","Q96S19",0,36.3991241455078,"VLEVASGSGQHAAHFAR","VLEVASGSGQHAAHFAR",33.3598213195801,1.09695625305176,"directDIA™","_VLEVASGSGQHAAHFAR_","_VLEVASGSGQHAAHFAR_.4",5.08250452964524e-09,19.3480758666992,-0.040506556633634,0.0276375934481621,0.0565109252929688,-0.123477041721344,0.353815049553911,"24841.2;13486.3;1;13412.2;1","0.48;0.261;0;0.259;0",0.0267991553992033,4,"_VLEVASGSGQHAAHFAR_.4",434.976135253906,0.174286108091474,33.3598213195801,TRUE,TRUE,33.3598213195801,NA,292.881164550781,NA,2,"y13","noloss",648.813232421875,13,"y",FALSE,NA,NA,0.0565109252929688,0.929806530475616,NA,648.811647308476,FALSE,0.648981988430023,"1;0.671;0.279;0.085;0.021",NA,NA,NA,TRUE,3.43506768603712,NA,648.813232421875,0.00222871736896567 +"1/4/2025 6:39:58 PM","223,400","Neat","20250102_Tulum_NeatK562_Seq23",13,"Q96S19","Q96S19",0,36.3991241455078,"VLEVASGSGQHAAHFAR","VLEVASGSGQHAAHFAR",33.3598213195801,1.09695625305176,"directDIA™","_VLEVASGSGQHAAHFAR_","_VLEVASGSGQHAAHFAR_.4",5.08250452964524e-09,19.3480758666992,-0.040506556633634,0.0276375934481621,0.0565109252929688,-0.123477041721344,0.353815049553911,"24841.2;13486.3;1;13412.2;1","0.48;0.261;0;0.259;0",0.00394244957715273,4,"_VLEVASGSGQHAAHFAR_.4",434.976135253906,0.174286108091474,33.3598213195801,TRUE,TRUE,33.3598213195801,NA,292.881164550781,NA,2,"y12","noloss",613.294677734375,12,"y",TRUE,NA,NA,30.1334800720215,1004.23223876953,0.640428287490393,613.293178414828,FALSE,0.297845929861069,"1;0.634;0.251;0.074",NA,NA,NA,FALSE,3.48221467158352,3.08512353897095,613.294677734375,0.00213562372481073 +"1/4/2025 6:39:58 PM","223,400","Neat","20250102_Tulum_NeatK562_Seq23",13,"Q96S19","Q96S19",0,36.3991241455078,"VLEVASGSGQHAAHFAR","VLEVASGSGQHAAHFAR",33.3598213195801,1.09695625305176,"directDIA™","_VLEVASGSGQHAAHFAR_","_VLEVASGSGQHAAHFAR_.4",5.08250452964524e-09,19.3480758666992,-0.040506556633634,0.0276375934481621,0.0565109252929688,-0.123477041721344,0.353815049553911,"24841.2;13486.3;1;13412.2;1","0.48;0.261;0;0.259;0",0.0154326837509871,4,"_VLEVASGSGQHAAHFAR_.4",434.976135253906,0.174286108091474,33.3598213195801,TRUE,TRUE,33.3598213195801,NA,292.881164550781,NA,2,"y11","noloss",569.778686523438,11,"y",FALSE,NA,NA,30.185827255249,1003.74133300781,-3.07942811114784,569.777298146142,FALSE,0.273446768522263,"1;0.589;0.22;0.061",NA,NA,NA,FALSE,3.57531718232338,-0.642724871635437,569.778686523438,0.00203713952804889 +"1/4/2025 6:39:58 PM","223,400","Neat","20250102_Tulum_NeatK562_Seq23",13,"Q96S19","Q96S19",0,36.3991241455078,"VLEVASGSGQHAAHFAR","VLEVASGSGQHAAHFAR",33.3598213195801,1.09695625305176,"directDIA™","_VLEVASGSGQHAAHFAR_","_VLEVASGSGQHAAHFAR_.4",5.08250452964524e-09,19.3480758666992,-0.040506556633634,0.0276375934481621,0.0565109252929688,-0.123477041721344,0.353815049553911,"24841.2;13486.3;1;13412.2;1","0.48;0.261;0;0.259;0",0.0100339818745852,4,"_VLEVASGSGQHAAHFAR_.4",434.976135253906,0.174286108091474,33.3598213195801,TRUE,TRUE,33.3598213195801,NA,292.881164550781,NA,1,"y6","noloss",672.357604980469,6,"y",FALSE,NA,NA,3.11748242378235,156.481750488281,-2.40733739700084,672.355986392759,FALSE,0,"1;0.354;0.082;0.016",NA,NA,NA,FALSE,3.45562661267839,0,672.357604980469,0.00232341683300721 +"1/4/2025 6:39:58 PM","223,400","Neat","20250102_Tulum_NeatK562_Seq23",13,"Q96S19","Q96S19",0,36.3991241455078,"VLEVASGSGQHAAHFAR","VLEVASGSGQHAAHFAR",33.3598213195801,1.09695625305176,"directDIA™","_VLEVASGSGQHAAHFAR_","_VLEVASGSGQHAAHFAR_.4",5.08250452964524e-09,19.3480758666992,-0.040506556633634,0.0276375934481621,0.0565109252929688,-0.123477041721344,0.353815049553911,"24841.2;13486.3;1;13412.2;1","0.48;0.261;0;0.259;0",0.0784483626484871,4,"_VLEVASGSGQHAAHFAR_.4",434.976135253906,0.174286108091474,33.3598213195801,TRUE,TRUE,33.3598213195801,NA,292.881164550781,NA,2,"y14","noloss",698.347473144531,14,"y",TRUE,NA,NA,0.0565109252929688,0.766350746154785,NA,698.345846311482,FALSE,0.23996889591217,"1;0.723;0.319;0.104;0.027",NA,NA,NA,FALSE,3.4933329490142,NA,698.347473144531,0.0024395602377966 +"1/4/2025 6:39:58 PM","223,400","Neat","20250102_Tulum_NeatK562_Seq23",13,"Q96S19","Q96S19",0,36.3991241455078,"VLEVASGSGQHAAHFAR","VLEVASGSGQHAAHFAR",33.3598213195801,1.09695625305176,"directDIA™","_VLEVASGSGQHAAHFAR_","_VLEVASGSGQHAAHFAR_.4",5.08250452964524e-09,19.3480758666992,-0.040506556633634,0.0276375934481621,0.0565109252929688,-0.123477041721344,0.353815049553911,"24841.2;13486.3;1;13412.2;1","0.48;0.261;0;0.259;0",0.235390812158585,4,"_VLEVASGSGQHAAHFAR_.4",434.976135253906,0.174286108091474,33.3598213195801,TRUE,TRUE,33.3598213195801,NA,292.881164550781,NA,1,"y5","noloss",601.320495605469,5,"y",TRUE,NA,NA,0.0565109252929688,0.981453776359558,NA,601.319037630156,FALSE,0.271250337362289,"1;0.319;0.065",NA,NA,NA,FALSE,3.49936443749754,NA,601.320495605469,0.00210423955786017 +"1/4/2025 6:39:58 PM","223,400","Neat","20250102_Tulum_NeatK562_Seq23",13,"Q9UFW8","Q9UFW8",0,363.114654541016,"VSVIQDFVK","VSVIQDFVK",681.154113769531,52.5564918518067,"directDIA™","_VSVIQDFVK_","_VSVIQDFVK_.2",2.79533462685025e-09,40.3811912536621,-0.0399901083645631,0.053873635828495,0.124019622802734,0.506199657917023,0.796979188919067,"118510.8;62832.1;28283.7;13375.6","0.531;0.282;0.127;0.06",0.000440764299128205,2,"_VSVIQDFVK_.2",517.797668457031,0.732812070846558,681.154113769531,TRUE,TRUE,681.154113769531,0.598032044393068,264.230682373047,-1.17874526977539,1,"y6","noloss",749.419189453125,6,"y",FALSE,NA,NA,245.375457763672,3338.72827148438,0.537457072035194,749.417456002279,FALSE,0.0598382949829102,"1;0.392;0.101;0.02",NA,NA,NA,FALSE,3.69384545802701,2.85051488876343,749.419189453125,0.00276823866911971 +"1/4/2025 6:39:58 PM","223,400","Neat","20250102_Tulum_NeatK562_Seq23",13,"Q9UFW8","Q9UFW8",0,363.114654541016,"VSVIQDFVK","VSVIQDFVK",681.154113769531,52.5564918518067,"directDIA™","_VSVIQDFVK_","_VSVIQDFVK_.2",2.79533462685025e-09,40.3811912536621,-0.0399901083645631,0.053873635828495,0.124019622802734,0.506199657917023,0.796979188919067,"118510.8;62832.1;28283.7;13375.6","0.531;0.282;0.127;0.06",0.000405826431233436,2,"_VSVIQDFVK_.2",517.797668457031,0.732812070846558,681.154113769531,TRUE,TRUE,681.154113769531,0.598032044393068,264.230682373047,-1.17874526977539,1,"y8","noloss",935.519653320313,8,"y",FALSE,NA,NA,227.482330322266,4101.5390625,-0.748172900996831,935.51767165302,FALSE,0.0598382949829102,"1;0.485;0.154;0.036",NA,NA,NA,FALSE,3.68063957831955,1.37008166313171,935.519653320313,0.00344331066230652 +"1/4/2025 6:39:58 PM","223,400","Neat","20250102_Tulum_NeatK562_Seq23",13,"Q9UFW8","Q9UFW8",0,363.114654541016,"VSVIQDFVK","VSVIQDFVK",681.154113769531,52.5564918518067,"directDIA™","_VSVIQDFVK_","_VSVIQDFVK_.2",2.79533462685025e-09,40.3811912536621,-0.0399901083645631,0.053873635828495,0.124019622802734,0.506199657917023,0.796979188919067,"118510.8;62832.1;28283.7;13375.6","0.531;0.282;0.127;0.06",0.000985161983408034,2,"_VSVIQDFVK_.2",517.797668457031,0.732812070846558,681.154113769531,TRUE,TRUE,681.154113769531,0.598032044393068,264.230682373047,-1.17874526977539,1,"y7","noloss",848.487609863281,7,"y",FALSE,NA,NA,208.296340942383,4015.33154296875,-0.0903159650591165,848.485763211901,FALSE,0,"1;0.441;0.128;0.028",NA,NA,NA,FALSE,3.61349181993905,2.08608770370483,848.487609863281,0.0030660030375606 +"1/4/2025 6:39:58 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PM","223,400","Neat","20250102_Tulum_NeatK562_Seq23",13,"Q9UFW8","Q9UFW8",0,363.114654541016,"VTEFGGELHEDGGK","VTEFGGELHEDGGK",439.669891357422,3.26279950141907,"directDIA™","_VTEFGGELHEDGGK_","_VTEFGGELHEDGGK_.3",1.16868487459845e-12,20.294189453125,0.0222999663782844,0.0899528414011002,0.148674011230469,0.418905824422836,0.657656947771708,"103605.4;67424.4;25783;13840.2;1","0.492;0.32;0.122;0.066;0",0.000689297390636057,3,"_VTEFGGELHEDGGK_.3",492.231811523438,0.597826844453812,439.669891357422,TRUE,TRUE,439.669891357422,0.132454150702447,570.126831054688,-1.85995161533356,2,"y12","H2O",628.78076171875,12,"y",TRUE,NA,NA,122.449607849121,1616.27807617188,1.42694754225085,628.77921754739,FALSE,0,"1;0.65;0.263;0.079",NA,NA,NA,FALSE,3.46100369285527,3.88276243209839,628.78076171875,0.00217621253830494 +"1/4/2025 6:39:58 PM","223,400","Neat","20250102_Tulum_NeatK562_Seq23",13,"Q9UFW8","Q9UFW8",0,363.114654541016,"VTEFGGELHEDGGK","VTEFGGELHEDGGK",439.669891357422,3.26279950141907,"directDIA™","_VTEFGGELHEDGGK_","_VTEFGGELHEDGGK_.3",1.16868487459845e-12,20.294189453125,0.0222999663782844,0.0899528414011002,0.148674011230469,0.418905824422836,0.657656947771708,"103605.4;67424.4;25783;13840.2;1","0.492;0.32;0.122;0.066;0",0.00478664366528392,3,"_VTEFGGELHEDGGK_.3",492.231811523438,0.597826844453812,439.669891357422,TRUE,TRUE,439.669891357422,0.132454150702447,570.126831054688,-1.85995161533356,1,"y6","noloss",642.2841796875,6,"y",TRUE,NA,NA,54.4532508850098,1597.72998046875,2.11400582279077,642.28260778922,FALSE,0.173156753182411,"1;0.339;0.075",NA,NA,NA,FALSE,3.44334312028498,4.56135702133179,642.2841796875,0.00221160481139483 +"1/4/2025 6:39:58 PM","223,400","Neat","20250102_Tulum_NeatK562_Seq23",13,"Q9UFW8","Q9UFW8",0,363.114654541016,"VTEFGGELHEDGGK","VTEFGGELHEDGGK",439.669891357422,3.26279950141907,"directDIA™","_VTEFGGELHEDGGK_","_VTEFGGELHEDGGK_.3",1.16868487459845e-12,20.294189453125,0.0222999663782844,0.0899528414011002,0.148674011230469,0.418905824422836,0.657656947771708,"103605.4;67424.4;25783;13840.2;1","0.492;0.32;0.122;0.066;0",0.00416542543098331,3,"_VTEFGGELHEDGGK_.3",492.231811523438,0.597826844453812,439.669891357422,TRUE,TRUE,439.669891357422,0.132454150702447,570.126831054688,-1.85995161533356,2,"y13","noloss",688.309875488281,13,"y",FALSE,NA,NA,152.403015136719,2846.46362304688,0.394676777880045,688.30825505768,FALSE,1.08494222164154,"1;0.713;0.31;0.1;0.026",NA,NA,NA,TRUE,3.47910781505,2.74889254570007,688.309875488281,0.00239470426698737 +"1/4/2025 6:39:58 PM","223,400","Neat","20250102_Tulum_NeatK562_Seq23",13,"Q9UFW8","Q9UFW8",0,363.114654541016,"MCLEANIPLEK","MCLEANIPLEK",117.749046325684,48.6897315979004,"directDIA™","_MC[Carbamidomethyl (C)]LEANIPLEK_","_MC[Carbamidomethyl (C)]LEANIPLEK_.2",7.13774257339021e-09,38.9020233154297,0.0875351242743108,0.028975959867239,0.045867919921875,0.175295472145081,0.582246025403341,"41081.6;29315.5;0.8;1;14674.3","0.483;0.345;0;0;0.172",0.00166546541731805,2,"_MC[Carbamidomethyl (C)]LEANIPLEK_.2",659.330688476563,0.316537898778915,117.749046325684,TRUE,TRUE,117.749046325684,NA,313.708709716797,NA,1,"y9","noloss",1026.5830078125,9,"y",FALSE,NA,NA,45.1034736633301,1892.46362304688,-0.0827199228994134,1026.58084769849,FALSE,0,"1;0.531;0.182;0.046",NA,NA,NA,FALSE,3.97986961680038,2.02145886421204,1026.5830078125,0.00408566652191652 +"1/4/2025 6:39:58 PM","223,400","Neat","20250102_Tulum_NeatK562_Seq23",13,"Q9UFW8","Q9UFW8",0,363.114654541016,"MCLEANIPLEK","MCLEANIPLEK",117.749046325684,48.6897315979004,"directDIA™","_MC[Carbamidomethyl (C)]LEANIPLEK_","_MC[Carbamidomethyl (C)]LEANIPLEK_.2",7.13774257339021e-09,38.9020233154297,0.0875351242743108,0.028975959867239,0.045867919921875,0.175295472145081,0.582246025403341,"41081.6;29315.5;0.8;1;14674.3","0.483;0.345;0;0;0.172",0.00429166620597243,2,"_MC[Carbamidomethyl (C)]LEANIPLEK_.2",659.330688476563,0.316537898778915,117.749046325684,TRUE,TRUE,117.749046325684,NA,313.708709716797,NA,1,"y4","noloss",486.292236328125,4,"y",FALSE,NA,NA,39.359676361084,1112.7109375,-2.08055670320148,486.291071984091,FALSE,0.106114774942398,"1;0.264;0.04",NA,NA,NA,FALSE,3.73374114779296,0.313778162002564,486.292236328125,0.00181568933263058 +"1/4/2025 6:39:58 PM","223,400","Neat","20250102_Tulum_NeatK562_Seq23",13,"Q9UFW8","Q9UFW8",0,363.114654541016,"MCLEANIPLEK","MCLEANIPLEK",117.749046325684,48.6897315979004,"directDIA™","_MC[Carbamidomethyl (C)]LEANIPLEK_","_MC[Carbamidomethyl (C)]LEANIPLEK_.2",7.13774257339021e-09,38.9020233154297,0.0875351242743108,0.028975959867239,0.045867919921875,0.175295472145081,0.582246025403341,"41081.6;29315.5;0.8;1;14674.3","0.483;0.345;0;0;0.172",0.00209366250783205,2,"_MC[Carbamidomethyl (C)]LEANIPLEK_.2",659.330688476563,0.316537898778915,117.749046325684,TRUE,TRUE,117.749046325684,NA,313.708709716797,NA,1,"y7","noloss",784.456359863281,7,"y",TRUE,NA,NA,31.4986591339111,1476.59350585938,3.00935913055293,784.454692248679,FALSE,0.0337842851877213,"1;0.409;0.11;0.023",NA,NA,NA,FALSE,3.71781019782867,5.13517475128174,784.456359863281,0.00291645985445127 +"1/4/2025 6:39:58 PM","223,400","Neat","20250102_Tulum_NeatK562_Seq23",13,"Q9UFW8","Q9UFW8",0,363.114654541016,"MCLEANIPLEK","MCLEANIPLEK",117.749046325684,48.6897315979004,"directDIA™","_MC[Carbamidomethyl (C)]LEANIPLEK_","_MC[Carbamidomethyl (C)]LEANIPLEK_.2",7.13774257339021e-09,38.9020233154297,0.0875351242743108,0.028975959867239,0.045867919921875,0.175295472145081,0.582246025403341,"41081.6;29315.5;0.8;1;14674.3","0.483;0.345;0;0;0.172",0.00457071466371417,2,"_MC[Carbamidomethyl (C)]LEANIPLEK_.2",659.330688476563,0.316537898778915,117.749046325684,TRUE,TRUE,117.749046325684,NA,313.708709716797,NA,1,"b3","noloss",405.162475585938,3,"b",TRUE,NA,NA,32.6613235473633,1122.09045410156,-0.439724453162798,405.161565004608,FALSE,0.106114774942398,"1;0.226;0.024",NA,NA,NA,FALSE,3.79639300803762,1.80772387981415,405.162475585938,0.00153815598943367 +"1/4/2025 6:39:58 PM","223,400","Neat","20250102_Tulum_NeatK562_Seq23",13,"Q9UFW8","Q9UFW8",0,363.114654541016,"MCLEANIPLEK","MCLEANIPLEK",117.749046325684,48.6897315979004,"directDIA™","_MC[Carbamidomethyl (C)]LEANIPLEK_","_MC[Carbamidomethyl (C)]LEANIPLEK_.2",7.13774257339021e-09,38.9020233154297,0.0875351242743108,0.028975959867239,0.045867919921875,0.175295472145081,0.582246025403341,"41081.6;29315.5;0.8;1;14674.3","0.483;0.345;0;0;0.172",0.00342339184135199,2,"_MC[Carbamidomethyl (C)]LEANIPLEK_.2",659.330688476563,0.316537898778915,117.749046325684,TRUE,TRUE,117.749046325684,NA,313.708709716797,NA,1,"y8","noloss",913.498901367188,8,"y",FALSE,NA,NA,33.2858963012695,1575.67419433594,1.32007019405479,913.496933419091,FALSE,0.398404896259308,"1;0.474;0.147;0.034",NA,NA,NA,TRUE,3.69685019095221,3.47436451911926,913.498901367188,0.00337706858795393 +"1/4/2025 6:39:58 PM","223,400","Neat","20250102_Tulum_NeatK562_Seq23",13,"Q9UFW8","Q9UFW8",0,363.114654541016,"MCLEANIPLEK","MCLEANIPLEK",117.749046325684,48.6897315979004,"directDIA™","_MC[Carbamidomethyl (C)]LEANIPLEK_","_MC[Carbamidomethyl (C)]LEANIPLEK_.2",7.13774257339021e-09,38.9020233154297,0.0875351242743108,0.028975959867239,0.045867919921875,0.175295472145081,0.582246025403341,"41081.6;29315.5;0.8;1;14674.3","0.483;0.345;0;0;0.172",0.0496752820909023,2,"_MC[Carbamidomethyl (C)]LEANIPLEK_.2",659.330688476563,0.316537898778915,117.749046325684,TRUE,TRUE,117.749046325684,NA,313.708709716797,NA,1,"y5","noloss",599.376281738281,5,"y",TRUE,NA,NA,0.045867919921875,0.768174409866333,NA,599.3748257095,FALSE,0.800851166248322,"1;0.318;0.065",NA,NA,NA,TRUE,3.50297698747465,NA,599.376281738281,0.00209960132176732 +"1/4/2025 8:01:02 PM","224,200","1to2","20250102_Tulum_1to2K562_Seq24",11,"Q96DR4","Q96DR4",0,NA,"MEGLSDVASFATK","MEGLSDVASFATK",NA,88.646858215332,"directDIA™","_[Acetyl (Protein 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PM","222,900","1to2","20250102_Tulum_1to2K562_Seq25",12,"Q9UFW8","Q9UFW8",0,238.064514160156,"VTEFGGELHEDGGK","VTEFGGELHEDGGK",100.21989440918,3.26279950141907,"directDIA™","_VTEFGGELHEDGGK_","_VTEFGGELHEDGGK_.3",6.01451295885461e-12,20.3478965759277,0.0539640280044971,0.0376904420554638,0.0591239929199219,0.38011908531189,0.383351511942844,"86276.4;23850.7;26245.8;10485.5;0.9","0.587;0.162;0.179;0.071;0",0.00191384833306074,3,"_VTEFGGELHEDGGK_.3",492.231811523438,0.328550168685615,100.21989440918,TRUE,TRUE,100.21989440918,0.215721343894003,1274.49365234375,-0.557985484600067,2,"y13","noloss",688.309875488281,13,"y",FALSE,NA,NA,41.9713706970215,1661.70544433594,0.124766203665153,688.308191346305,FALSE,0.358950614929199,"1;0.713;0.31;0.1;0.026",NA,NA,NA,TRUE,3.81044321202956,2.5715446472168,688.309875488281,0.00262276569282723 +"1/4/2025 9:22:07 PM","222,900","1to2","20250102_Tulum_1to2K562_Seq25",12,"Q9UFW8","Q9UFW8",0,238.064514160156,"MCLEANIPLEK","MCLEANIPLEK",43.3375473022461,48.6897315979004,"directDIA™","_MC[Carbamidomethyl (C)]LEANIPLEK_","_MC[Carbamidomethyl (C)]LEANIPLEK_.2",1.87512974987846e-11,38.939998626709,0.0961511529088668,0.0275260079652071,0.0892829895019531,0.106369711458683,0.442717967865368,"27156.5;15487.2;17999.6;1;10520.7","0.382;0.218;0.253;0;0.148",0.00231488468125463,2,"_MC[Carbamidomethyl (C)]LEANIPLEK_.2",659.330688476563,0.337336421571672,43.3375473022461,TRUE,TRUE,43.3375473022461,-0.169017721767737,499.733276367188,-1.01828527450562,1,"y9","noloss",1026.5830078125,9,"y",FALSE,NA,NA,15.8259077072144,350.111175537109,3.73645997705705,1026.58098421604,FALSE,0.455646604299545,"1;0.531;0.182;0.046",NA,NA,NA,TRUE,4.05104862688502,5.70764875411987,1026.5830078125,0.00415873768418233 +"1/4/2025 9:22:07 PM","222,900","1to2","20250102_Tulum_1to2K562_Seq25",12,"Q9UFW8","Q9UFW8",0,238.064514160156,"MCLEANIPLEK","MCLEANIPLEK",43.3375473022461,48.6897315979004,"directDIA™","_MC[Carbamidomethyl (C)]LEANIPLEK_","_MC[Carbamidomethyl (C)]LEANIPLEK_.2",1.87512974987846e-11,38.939998626709,0.0961511529088668,0.0275260079652071,0.0892829895019531,0.106369711458683,0.442717967865368,"27156.5;15487.2;17999.6;1;10520.7","0.382;0.218;0.253;0;0.148",0.00221568066626787,2,"_MC[Carbamidomethyl (C)]LEANIPLEK_.2",659.330688476563,0.337336421571672,43.3375473022461,TRUE,TRUE,43.3375473022461,-0.169017721767737,499.733276367188,-1.01828527450562,1,"y4","noloss",486.292236328125,4,"y",FALSE,NA,NA,10.3284330368042,263.655181884766,1.88828620575429,486.291109907203,FALSE,0,"1;0.264;0.04",NA,NA,NA,FALSE,4.1646575831114,4.2046275138855,486.292236328125,0.00202524064963213 +"1/4/2025 9:22:07 PM","222,900","1to2","20250102_Tulum_1to2K562_Seq25",12,"Q9UFW8","Q9UFW8",0,238.064514160156,"MCLEANIPLEK","MCLEANIPLEK",43.3375473022461,48.6897315979004,"directDIA™","_MC[Carbamidomethyl (C)]LEANIPLEK_","_MC[Carbamidomethyl (C)]LEANIPLEK_.2",1.87512974987846e-11,38.939998626709,0.0961511529088668,0.0275260079652071,0.0892829895019531,0.106369711458683,0.442717967865368,"27156.5;15487.2;17999.6;1;10520.7","0.382;0.218;0.253;0;0.148",0.0017520320834592,2,"_MC[Carbamidomethyl (C)]LEANIPLEK_.2",659.330688476563,0.337336421571672,43.3375473022461,TRUE,TRUE,43.3375473022461,-0.169017721767737,499.733276367188,-1.01828527450562,1,"y7","noloss",784.456359863281,7,"y",TRUE,NA,NA,15.9025497436523,304.427978515625,3.0064066379588,784.454689932576,FALSE,0.133123531937599,"1;0.409;0.11;0.023",NA,NA,NA,FALSE,4.03622123291552,5.13517475128174,784.456359863281,0.00316623941597579 +"1/4/2025 9:22:07 PM","222,900","1to2","20250102_Tulum_1to2K562_Seq25",12,"Q9UFW8","Q9UFW8",0,238.064514160156,"MCLEANIPLEK","MCLEANIPLEK",43.3375473022461,48.6897315979004,"directDIA™","_MC[Carbamidomethyl (C)]LEANIPLEK_","_MC[Carbamidomethyl (C)]LEANIPLEK_.2",1.87512974987846e-11,38.939998626709,0.0961511529088668,0.0275260079652071,0.0892829895019531,0.106369711458683,0.442717967865368,"27156.5;15487.2;17999.6;1;10520.7","0.382;0.218;0.253;0;0.148",0.15199339389801,2,"_MC[Carbamidomethyl (C)]LEANIPLEK_.2",659.330688476563,0.337336421571672,43.3375473022461,TRUE,TRUE,43.3375473022461,-0.169017721767737,499.733276367188,-1.01828527450562,1,"b3","noloss",405.162475585938,3,"b",TRUE,NA,NA,0.0892829895019531,0.924193680286407,NA,405.161596164909,FALSE,0.632358312606812,"1;0.226;0.024",NA,NA,NA,TRUE,4.13704990146045,NA,405.162475585938,0.00167617737969828 +"1/4/2025 9:22:07 PM","222,900","1to2","20250102_Tulum_1to2K562_Seq25",12,"Q9UFW8","Q9UFW8",0,238.064514160156,"MCLEANIPLEK","MCLEANIPLEK",43.3375473022461,48.6897315979004,"directDIA™","_MC[Carbamidomethyl (C)]LEANIPLEK_","_MC[Carbamidomethyl (C)]LEANIPLEK_.2",1.87512974987846e-11,38.939998626709,0.0961511529088668,0.0275260079652071,0.0892829895019531,0.106369711458683,0.442717967865368,"27156.5;15487.2;17999.6;1;10520.7","0.382;0.218;0.253;0;0.148",0.00245373346842825,2,"_MC[Carbamidomethyl (C)]LEANIPLEK_.2",659.330688476563,0.337336421571672,43.3375473022461,TRUE,TRUE,43.3375473022461,-0.169017721767737,499.733276367188,-1.01828527450562,1,"y8","noloss",913.498901367188,8,"y",FALSE,NA,NA,17.1832046508789,625.463256835938,2.51663374777297,913.496988878901,FALSE,0.455646604299545,"1;0.474;0.147;0.034",NA,NA,NA,TRUE,3.68496124638733,4.61021423339844,913.498901367188,0.00336620805015549 +"1/4/2025 9:22:07 PM","222,900","1to2","20250102_Tulum_1to2K562_Seq25",12,"Q9UFW8","Q9UFW8",0,238.064514160156,"MCLEANIPLEK","MCLEANIPLEK",43.3375473022461,48.6897315979004,"directDIA™","_MC[Carbamidomethyl (C)]LEANIPLEK_","_MC[Carbamidomethyl (C)]LEANIPLEK_.2",1.87512974987846e-11,38.939998626709,0.0961511529088668,0.0275260079652071,0.0892829895019531,0.106369711458683,0.442717967865368,"27156.5;15487.2;17999.6;1;10520.7","0.382;0.218;0.253;0;0.148",0.0428613014519215,2,"_MC[Carbamidomethyl (C)]LEANIPLEK_.2",659.330688476563,0.337336421571672,43.3375473022461,TRUE,TRUE,43.3375473022461,-0.169017721767737,499.733276367188,-1.01828527450562,1,"y5","noloss",599.376281738281,5,"y",TRUE,NA,NA,0.0892829895019531,0.898392498493195,NA,599.374800420221,FALSE,0.632358312606812,"1;0.318;0.065",NA,NA,NA,TRUE,3.81385424537619,NA,599.376281738281,0.00228593377668534 +"1/4/2025 10:43:10 PM","224,300","Neat","20250102_Tulum_NeatK562_Seq26",14,"Q96DR4","Q96DR4",0,NA,"MEGLSDVASFATK","MEGLSDVASFATK",NA,88.646858215332,"directDIA™","_[Acetyl (Protein N-term)]MEGLSDVASFATK_","_[Acetyl (Protein N-term)]MEGLSDVASFATK_.2",4.29302450085177e-07,52.409049987793,-0.0565961937736645,0.0419175736606121,0.066497802734375,-0.327108860015869,0.460631291071574,"19142.7;21121.6;1;0.8;0.6","0.475;0.525;0;0;0",0.0118994545191526,2,"_[Acetyl (Protein N-term)]MEGLSDVASFATK_.2",699.33447265625,0.24229146540165,65.7200241088867,TRUE,TRUE,65.7200241088867,-1.20960450490182,300.53857421875,-1.83279716968536,1,"y9","noloss",925.462524414062,9,"y",FALSE,NA,NA,35.7444534301758,1273.18249511719,0.782630523760424,925.460563160954,FALSE,0.0856770724058151,"1;0.48;0.151;0.035",NA,NA,NA,FALSE,3.89683700178913,2.90184283256531,925.462524414062,0.0036063766089059 +"1/4/2025 10:43:10 PM","224,300","Neat","20250102_Tulum_NeatK562_Seq26",14,"Q96DR4","Q96DR4",0,NA,"MEGLSDVASFATK","MEGLSDVASFATK",NA,88.646858215332,"directDIA™","_[Acetyl (Protein N-term)]MEGLSDVASFATK_","_[Acetyl (Protein N-term)]MEGLSDVASFATK_.2",4.29302450085177e-07,52.409049987793,-0.0565961937736645,0.0419175736606121,0.066497802734375,-0.327108860015869,0.460631291071574,"19142.7;21121.6;1;0.8;0.6","0.475;0.525;0;0;0",0.00354525446891785,2,"_[Acetyl (Protein N-term)]MEGLSDVASFATK_.2",699.33447265625,0.24229146540165,65.7200241088867,TRUE,TRUE,65.7200241088867,-1.20960450490182,300.53857421875,-1.83279716968536,1,"b3","noloss",360.122375488281,3,"b",FALSE,NA,NA,22.1761608123779,528.778137207031,-0.521741992126315,360.121546728596,FALSE,0,"1;0.205;0.015",NA,NA,NA,FALSE,4.07956844235079,1.77958714962006,360.122375488281,0.00146914387842639 +"1/4/2025 10:43:10 PM","224,300","Neat","20250102_Tulum_NeatK562_Seq26",14,"Q96DR4","Q96DR4",0,NA,"MEGLSDVASFATK","MEGLSDVASFATK",NA,88.646858215332,"directDIA™","_[Acetyl (Protein N-term)]MEGLSDVASFATK_","_[Acetyl (Protein N-term)]MEGLSDVASFATK_.2",4.29302450085177e-07,52.409049987793,-0.0565961937736645,0.0419175736606121,0.066497802734375,-0.327108860015869,0.460631291071574,"19142.7;21121.6;1;0.8;0.6","0.475;0.525;0;0;0",0.0054306648671627,2,"_[Acetyl (Protein N-term)]MEGLSDVASFATK_.2",699.33447265625,0.24229146540165,65.7200241088867,TRUE,TRUE,65.7200241088867,-1.20960450490182,300.53857421875,-1.83279716968536,1,"y8","noloss",838.430480957031,8,"y",FALSE,NA,NA,7.79940891265869,463.468353271484,NA,838.42857742735,FALSE,0.0869531854987145,"1;0.436;0.125;0.027",NA,NA,NA,FALSE,3.54531958438162,NA,838.430480957031,0.00297250400427946 +"1/4/2025 10:43:10 PM","224,300","Neat","20250102_Tulum_NeatK562_Seq26",14,"Q96DR4","Q96DR4",0,NA,"MEGLSDVASFATK","MEGLSDVASFATK",NA,88.646858215332,"directDIA™","_[Acetyl (Protein N-term)]MEGLSDVASFATK_","_[Acetyl (Protein N-term)]MEGLSDVASFATK_.2",4.29302450085177e-07,52.409049987793,-0.0565961937736645,0.0419175736606121,0.066497802734375,-0.327108860015869,0.460631291071574,"19142.7;21121.6;1;0.8;0.6","0.475;0.525;0;0;0",0.00167854863684624,2,"_[Acetyl (Protein N-term)]MEGLSDVASFATK_.2",699.33447265625,0.24229146540165,65.7200241088867,TRUE,TRUE,65.7200241088867,-1.20960450490182,300.53857421875,-1.83279716968536,1,"y6","noloss",624.335144042969,6,"y",TRUE,NA,NA,14.9536781311035,410.487457275391,-1.2485801601864,624.333571055411,FALSE,0.323679327964783,"1;0.33;0.07",NA,NA,NA,TRUE,3.76672200553367,1.2708832025528,624.335144042969,0.00235169692589469 +"1/4/2025 10:43:10 PM","224,300","Neat","20250102_Tulum_NeatK562_Seq26",14,"Q96DR4","Q96DR4",0,NA,"MEGLSDVASFATK","MEGLSDVASFATK",NA,88.646858215332,"directDIA™","_[Acetyl (Protein N-term)]MEGLSDVASFATK_","_[Acetyl (Protein N-term)]MEGLSDVASFATK_.2",4.29302450085177e-07,52.409049987793,-0.0565961937736645,0.0419175736606121,0.066497802734375,-0.327108860015869,0.460631291071574,"19142.7;21121.6;1;0.8;0.6","0.475;0.525;0;0;0",0.128266453742981,2,"_[Acetyl (Protein N-term)]MEGLSDVASFATK_.2",699.33447265625,0.24229146540165,65.7200241088867,TRUE,TRUE,65.7200241088867,-1.20960450490182,300.53857421875,-1.83279716968536,1,"y11","noloss",1095.56811523438,11,"y",TRUE,NA,NA,0.066497802734375,0.971501767635345,NA,1095.56572898591,FALSE,0.254253387451172,"1;0.567;0.205;0.055",NA,NA,NA,FALSE,4.05640173808168,NA,1095.56811523438,0.00444406440682358 +"1/4/2025 10:43:10 PM","224,300","Neat","20250102_Tulum_NeatK562_Seq26",14,"Q96DR4","Q96DR4",0,NA,"MEGLSDVASFATK","MEGLSDVASFATK",NA,88.646858215332,"directDIA™","_[Acetyl (Protein N-term)]MEGLSDVASFATK_","_[Acetyl (Protein N-term)]MEGLSDVASFATK_.2",4.29302450085177e-07,52.409049987793,-0.0565961937736645,0.0419175736606121,0.066497802734375,-0.327108860015869,0.460631291071574,"19142.7;21121.6;1;0.8;0.6","0.475;0.525;0;0;0",0.0909727439284325,2,"_[Acetyl (Protein N-term)]MEGLSDVASFATK_.2",699.33447265625,0.24229146540165,65.7200241088867,TRUE,TRUE,65.7200241088867,-1.20960450490182,300.53857421875,-1.83279716968536,1,"b4","noloss",473.206451416016,4,"b",TRUE,NA,NA,5.16140937805176,305.630187988281,NA,473.205360836475,FALSE,0.0856770724058151,"1;0.258;0.037",NA,NA,NA,FALSE,3.79372192353414,NA,473.206451416016,0.00179521368909473 +"1/4/2025 10:43:10 PM","224,300","Neat","20250102_Tulum_NeatK562_Seq26",14,"Q96S19","Q96S19",0,68.6307983398438,"ASGLLLER","ASGLLLER",122.282218933105,20.7292003631592,"directDIA™","_ASGLLLER_","_ASGLLLER_.2",1.36450817461589e-06,27.2540588378906,-0.0751686793668185,0.087580032646656,0.05450439453125,0.204750180244446,0.393981426954269,"44781.9;55714.2;25962.8;0.9","0.354;0.441;0.205;0",0.000749352388083935,2,"_ASGLLLER_.2",429.755798339844,0.317116007208824,122.282218933105,TRUE,TRUE,122.282218933105,1.08409368688685,1221.58618164063,0,1,"y3","noloss",417.24560546875,3,"y",FALSE,NA,NA,75.0909271240234,1763.27258300781,-2.27891587648828,417.244593568266,FALSE,0.0120361428707838,"1;0.231;0.026",NA,NA,NA,FALSE,3.90555936488588,0.146281123161316,417.24560546875,0.00162957748189596 +"1/4/2025 10:43:10 PM","224,300","Neat","20250102_Tulum_NeatK562_Seq26",14,"Q96S19","Q96S19",0,68.6307983398438,"ASGLLLER","ASGLLLER",122.282218933105,20.7292003631592,"directDIA™","_ASGLLLER_","_ASGLLLER_.2",1.36450817461589e-06,27.2540588378906,-0.0751686793668185,0.087580032646656,0.05450439453125,0.204750180244446,0.393981426954269,"44781.9;55714.2;25962.8;0.9","0.354;0.441;0.205;0",0.0244458224624395,2,"_ASGLLLER_.2",429.755798339844,0.317116007208824,122.282218933105,TRUE,TRUE,122.282218933105,1.08409368688685,1221.58618164063,0,1,"y6","noloss",700.435180664063,6,"y",FALSE,NA,NA,22.0370121002197,647.564636230469,2.22438224390019,700.433503832725,FALSE,0,"1;0.367;0.089;0.017",NA,NA,NA,FALSE,3.84540080737045,4.61836194992065,700.435180664063,0.00269345400923625 +"1/4/2025 10:43:10 PM","224,300","Neat","20250102_Tulum_NeatK562_Seq26",14,"Q96S19","Q96S19",0,68.6307983398438,"ASGLLLER","ASGLLLER",122.282218933105,20.7292003631592,"directDIA™","_ASGLLLER_","_ASGLLLER_.2",1.36450817461589e-06,27.2540588378906,-0.0751686793668185,0.087580032646656,0.05450439453125,0.204750180244446,0.393981426954269,"44781.9;55714.2;25962.8;0.9","0.354;0.441;0.205;0",0.137180924415588,2,"_ASGLLLER_.2",429.755798339844,0.317116007208824,122.282218933105,TRUE,TRUE,122.282218933105,1.08409368688685,1221.58618164063,0,1,"b4","noloss",329.181945800781,4,"b",TRUE,NA,NA,7.21141242980957,369.038787841797,NA,329.181092724265,FALSE,0.395326405763626,"1;0.19;0.01",NA,NA,NA,TRUE,4.46301474660919,NA,329.181945800781,0.00146914387842639 +"1/4/2025 10:43:10 PM","224,300","Neat","20250102_Tulum_NeatK562_Seq26",14,"Q96S19","Q96S19",0,68.6307983398438,"ASGLLLER","ASGLLLER",122.282218933105,20.7292003631592,"directDIA™","_ASGLLLER_","_ASGLLLER_.2",1.36450817461589e-06,27.2540588378906,-0.0751686793668185,0.087580032646656,0.05450439453125,0.204750180244446,0.393981426954269,"44781.9;55714.2;25962.8;0.9","0.354;0.441;0.205;0",0.00234275893308222,2,"_ASGLLLER_.2",429.755798339844,0.317116007208824,122.282218933105,TRUE,TRUE,122.282218933105,1.08409368688685,1221.58618164063,0,1,"y4","noloss",530.329650878906,4,"y",FALSE,NA,NA,25.1542797088623,1075.732421875,-3.16955585663294,530.328275149613,FALSE,0,"1;0.285;0.049",NA,NA,NA,FALSE,3.79237716926296,-0.575445473194122,530.329650878906,0.00201121006017636 +"1/4/2025 10:43:10 PM","224,300","Neat","20250102_Tulum_NeatK562_Seq26",14,"Q96S19","Q96S19",0,68.6307983398438,"ASGLLLER","ASGLLLER",122.282218933105,20.7292003631592,"directDIA™","_ASGLLLER_","_ASGLLLER_.2",1.36450817461589e-06,27.2540588378906,-0.0751686793668185,0.087580032646656,0.05450439453125,0.204750180244446,0.393981426954269,"44781.9;55714.2;25962.8;0.9","0.354;0.441;0.205;0",0.00461902376264334,2,"_ASGLLLER_.2",429.755798339844,0.317116007208824,122.282218933105,TRUE,TRUE,122.282218933105,1.08409368688685,1221.58618164063,0,1,"y7","noloss",787.467224121094,7,"y",TRUE,NA,NA,27.8558082580566,1057.76354980469,2.86847315630228,787.465454624131,FALSE,0.0120361428707838,"1;0.41;0.111;0.023",NA,NA,NA,FALSE,3.54912749427456,5.11554050445557,787.467224121094,0.00279482157596824 +"1/4/2025 10:43:10 PM","224,300","Neat","20250102_Tulum_NeatK562_Seq26",14,"Q96S19","Q96S19",0,68.6307983398438,"DTALLEDLGK","DTALLEDLGK",39.1897048950195,47.9610748291016,"directDIA™","_DTALLEDLGK_","_DTALLEDLGK_.2",7.97445086540418e-11,38.4435195922852,-0.084238056036142,0.0494714565575123,0.036407470703125,0.28930601477623,0.507369428873062,"31789.9;31697.4;16734.3;0.8","0.396;0.395;0.209;0",0.16295051574707,2,"_DTALLEDLGK_.2",537.787475585938,0.440393650531769,39.1897048950195,TRUE,TRUE,39.1897048950195,0.404764430415994,352.667053222656,-0.453972309827805,1,"y6","noloss",674.371948242188,6,"y",FALSE,NA,NA,26.1182079315186,1215.05700683594,0.916255003592934,674.370307836629,FALSE,0.136159613728523,"1;0.355;0.082;0.016",NA,NA,NA,FALSE,3.79775507666636,3.34874653816223,674.371948242188,0.00256109948999815 +"1/4/2025 10:43:10 PM","224,300","Neat","20250102_Tulum_NeatK562_Seq26",14,"Q96S19","Q96S19",0,68.6307983398438,"DTALLEDLGK","DTALLEDLGK",39.1897048950195,47.9610748291016,"directDIA™","_DTALLEDLGK_","_DTALLEDLGK_.2",7.97445086540418e-11,38.4435195922852,-0.084238056036142,0.0494714565575123,0.036407470703125,0.28930601477623,0.507369428873062,"31789.9;31697.4;16734.3;0.8","0.396;0.395;0.209;0",0.00576765043660998,2,"_DTALLEDLGK_.2",537.787475585938,0.440393650531769,39.1897048950195,TRUE,TRUE,39.1897048950195,0.404764430415994,352.667053222656,-0.453972309827805,1,"y8","noloss",858.493103027344,8,"y",TRUE,NA,NA,17.569019317627,847.353515625,-1.31542395413737,858.491241325536,FALSE,0,"1;0.446;0.131;0.029",NA,NA,NA,FALSE,3.59031652750081,0.853148221969605,858.493103027344,0.00308226197654453 +"1/4/2025 10:43:10 PM","224,300","Neat","20250102_Tulum_NeatK562_Seq26",14,"Q96S19","Q96S19",0,68.6307983398438,"DTALLEDLGK","DTALLEDLGK",39.1897048950195,47.9610748291016,"directDIA™","_DTALLEDLGK_","_DTALLEDLGK_.2",7.97445086540418e-11,38.4435195922852,-0.084238056036142,0.0494714565575123,0.036407470703125,0.28930601477623,0.507369428873062,"31789.9;31697.4;16734.3;0.8","0.396;0.395;0.209;0",0.0250038150697947,2,"_DTALLEDLGK_.2",537.787475585938,0.440393650531769,39.1897048950195,TRUE,TRUE,39.1897048950195,0.404764430415994,352.667053222656,-0.453972309827805,1,"b4","noloss",401.203063964844,4,"b",TRUE,NA,NA,22.5153522491455,1658.05163574219,1.80722274269544,401.202141077209,FALSE,0.585415780544281,"1;0.224;0.023",NA,NA,NA,TRUE,3.94531852128178,4.10751914978027,401.203063964844,0.0015828738790555 +"1/4/2025 10:43:10 PM","224,300","Neat","20250102_Tulum_NeatK562_Seq26",14,"Q96S19","Q96S19",0,68.6307983398438,"DTALLEDLGK","DTALLEDLGK",39.1897048950195,47.9610748291016,"directDIA™","_DTALLEDLGK_","_DTALLEDLGK_.2",7.97445086540418e-11,38.4435195922852,-0.084238056036142,0.0494714565575123,0.036407470703125,0.28930601477623,0.507369428873062,"31789.9;31697.4;16734.3;0.8","0.396;0.395;0.209;0",0.00467370357364416,2,"_DTALLEDLGK_.2",537.787475585938,0.440393650531769,39.1897048950195,TRUE,TRUE,39.1897048950195,0.404764430415994,352.667053222656,-0.453972309827805,1,"y5","noloss",561.287841796875,5,"y",FALSE,NA,NA,0.036407470703125,0.353779166936874,NA,561.286431066988,FALSE,0.629632890224457,"1;0.3;0.056",NA,NA,NA,TRUE,3.80148782486118,NA,561.287841796875,0.00213372889683343 +"1/4/2025 10:43:10 PM","224,300","Neat","20250102_Tulum_NeatK562_Seq26",14,"Q96S19","Q96S19",0,68.6307983398438,"DTALLEDLGK","DTALLEDLGK",39.1897048950195,47.9610748291016,"directDIA™","_DTALLEDLGK_","_DTALLEDLGK_.2",7.97445086540418e-11,38.4435195922852,-0.084238056036142,0.0494714565575123,0.036407470703125,0.28930601477623,0.507369428873062,"31789.9;31697.4;16734.3;0.8","0.396;0.395;0.209;0",0.00496410811319947,2,"_DTALLEDLGK_.2",537.787475585938,0.440393650531769,39.1897048950195,TRUE,TRUE,39.1897048950195,0.404764430415994,352.667053222656,-0.453972309827805,1,"y7","noloss",787.455993652344,7,"y",FALSE,NA,NA,13.0350885391235,535.519653320313,-2.48335932976962,787.45428226103,FALSE,0.136159613728523,"1;0.41;0.111;0.023",NA,NA,NA,FALSE,3.54916799610651,-0.310037165880203,787.455993652344,0.00279481361101315 +"1/4/2025 10:43:10 PM","224,300","Neat","20250102_Tulum_NeatK562_Seq26",14,"Q96S19","Q96S19",0,68.6307983398438,"DTALLEDLGK","DTALLEDLGK",39.1897048950195,47.9610748291016,"directDIA™","_DTALLEDLGK_","_DTALLEDLGK_.2",7.97445086540418e-11,38.4435195922852,-0.084238056036142,0.0494714565575123,0.036407470703125,0.28930601477623,0.507369428873062,"31789.9;31697.4;16734.3;0.8","0.396;0.395;0.209;0",0.00625788606703281,2,"_DTALLEDLGK_.2",537.787475585938,0.440393650531769,39.1897048950195,TRUE,TRUE,39.1897048950195,0.404764430415994,352.667053222656,-0.453972309827805,1,"y4","noloss",432.245269775391,4,"y",TRUE,NA,NA,13.1844806671143,684.600524902344,0.714178380993717,432.244266219066,FALSE,0.0660443603992462,"1;0.238;0.029",NA,NA,NA,FALSE,3.87105456437823,3.03590559959412,432.245269775391,0.00167324502449493 +"1/4/2025 10:43:10 PM","224,300","Neat","20250102_Tulum_NeatK562_Seq26",14,"Q96S19","Q96S19",0,68.6307983398438,"AFPLAEWQPSDVDQR","AFPLAEWQPSDVDQR",51.6919898986816,70.179313659668,"directDIA™","_AFPLAEWQPSDVDQR_","_AFPLAEWQPSDVDQR_.2",1.42519979188822e-06,47.309139251709,-0.017772680267683,0.0469757318496704,0.0363197326660156,-0.0565386451780796,0.293626034011443,"16306.3;26069.1;0.7;0.9;0.7","0.385;0.615;0;0;0",0.000556132814381272,2,"_AFPLAEWQPSDVDQR_.2",879.925903320313,0.165116722881794,51.6919898986816,TRUE,TRUE,51.6919898986816,NA,759.797973632813,NA,2,"y13","noloss",770.873168945313,13,"y",FALSE,NA,NA,48.3858108520508,2466.96484375,-3.00777351000067,770.871399655141,FALSE,0,"1;0.8;0.382;0.135;0.039",NA,NA,NA,FALSE,3.61026006747644,-0.712589859962463,770.873168945313,0.00278305261893228 +"1/4/2025 10:43:10 PM","224,300","Neat","20250102_Tulum_NeatK562_Seq26",14,"Q96S19","Q96S19",0,68.6307983398438,"AFPLAEWQPSDVDQR","AFPLAEWQPSDVDQR",51.6919898986816,70.179313659668,"directDIA™","_AFPLAEWQPSDVDQR_","_AFPLAEWQPSDVDQR_.2",1.42519979188822e-06,47.309139251709,-0.017772680267683,0.0469757318496704,0.0363197326660156,-0.0565386451780796,0.293626034011443,"16306.3;26069.1;0.7;0.9;0.7","0.385;0.615;0;0;0",0.00137814006302506,2,"_AFPLAEWQPSDVDQR_.2",879.925903320313,0.165116722881794,51.6919898986816,TRUE,TRUE,51.6919898986816,NA,759.797973632813,NA,1,"y7","noloss",816.384643554688,7,"y",TRUE,NA,NA,34.6805038452148,1768.29907226563,0.435668997411871,816.382740926566,FALSE,0.0275601968169212,"1;0.425;0.119;0.025",NA,NA,NA,FALSE,3.49899436773069,2.76622152328491,816.384643554688,0.00285652526969968 +"1/4/2025 10:43:10 PM","224,300","Neat","20250102_Tulum_NeatK562_Seq26",14,"Q96S19","Q96S19",0,68.6307983398438,"AFPLAEWQPSDVDQR","AFPLAEWQPSDVDQR",51.6919898986816,70.179313659668,"directDIA™","_AFPLAEWQPSDVDQR_","_AFPLAEWQPSDVDQR_.2",1.42519979188822e-06,47.309139251709,-0.017772680267683,0.0469757318496704,0.0363197326660156,-0.0565386451780796,0.293626034011443,"16306.3;26069.1;0.7;0.9;0.7","0.385;0.615;0;0;0",0.0683007910847664,2,"_AFPLAEWQPSDVDQR_.2",879.925903320313,0.165116722881794,51.6919898986816,TRUE,TRUE,51.6919898986816,NA,759.797973632813,NA,1,"y9","noloss",1130.5224609375,9,"y",FALSE,NA,NA,1.58699297904968,189.230392456055,NA,1130.52003428368,FALSE,0.40412625670433,"1;0.585;0.217;0.059",NA,NA,NA,TRUE,4.2049352655069,NA,1130.5224609375,0.00475377376444374 +"1/4/2025 10:43:10 PM","224,300","Neat","20250102_Tulum_NeatK562_Seq26",14,"Q96S19","Q96S19",0,68.6307983398438,"AFPLAEWQPSDVDQR","AFPLAEWQPSDVDQR",51.6919898986816,70.179313659668,"directDIA™","_AFPLAEWQPSDVDQR_","_AFPLAEWQPSDVDQR_.2",1.42519979188822e-06,47.309139251709,-0.017772680267683,0.0469757318496704,0.0363197326660156,-0.0565386451780796,0.293626034011443,"16306.3;26069.1;0.7;0.9;0.7","0.385;0.615;0;0;0",0.117654107511044,2,"_AFPLAEWQPSDVDQR_.2",879.925903320313,0.165116722881794,51.6919898986816,TRUE,TRUE,51.6919898986816,NA,759.797973632813,NA,1,"y8","noloss",944.443176269531,8,"y",TRUE,NA,NA,0.0363197326660156,0.929988861083984,NA,944.441095444388,FALSE,0.0581891238689423,"1;0.489;0.156;0.037",NA,NA,NA,FALSE,3.99359998596448,NA,944.443176269531,0.00377172825549425 +"1/4/2025 10:43:10 PM","224,300","Neat","20250102_Tulum_NeatK562_Seq26",14,"Q96S19","Q96S19",0,68.6307983398438,"AFPLAEWQPSDVDQR","AFPLAEWQPSDVDQR",51.6919898986816,70.179313659668,"directDIA™","_AFPLAEWQPSDVDQR_","_AFPLAEWQPSDVDQR_.2",1.42519979188822e-06,47.309139251709,-0.017772680267683,0.0469757318496704,0.0363197326660156,-0.0565386451780796,0.293626034011443,"16306.3;26069.1;0.7;0.9;0.7","0.385;0.615;0;0;0",0.00481456657871604,2,"_AFPLAEWQPSDVDQR_.2",879.925903320313,0.165116722881794,51.6919898986816,TRUE,TRUE,51.6919898986816,NA,759.797973632813,NA,1,"y10","noloss",1259.56506347656,10,"y",FALSE,NA,NA,1.7191846370697,87.3328628540039,-0.370805354712127,1259.56264329894,FALSE,0.0581891238689423,"1;0.652;0.264;0.079",NA,NA,NA,FALSE,4.6481274296915,1.55063450336456,1259.56506347656,0.00585461892102652 +"1/4/2025 10:43:10 PM","224,300","Neat","20250102_Tulum_NeatK562_Seq26",14,"Q96S19","Q96S19",0,68.6307983398438,"AFPLAEWQPSDVDQR","AFPLAEWQPSDVDQR",51.6919898986816,70.179313659668,"directDIA™","_AFPLAEWQPSDVDQR_","_AFPLAEWQPSDVDQR_.2",1.42519979188822e-06,47.309139251709,-0.017772680267683,0.0469757318496704,0.0363197326660156,-0.0565386451780796,0.293626034011443,"16306.3;26069.1;0.7;0.9;0.7","0.385;0.615;0;0;0",0.0976905301213264,2,"_AFPLAEWQPSDVDQR_.2",879.925903320313,0.165116722881794,51.6919898986816,TRUE,TRUE,51.6919898986816,NA,759.797973632813,NA,1,"y11","noloss",1330.60217285156,11,"y",TRUE,NA,NA,4.78890419006348,570.124694824219,NA,1330.59995786681,FALSE,0.585017561912537,"1;0.689;0.292;0.091;0.023",NA,NA,NA,TRUE,4.35643412591342,NA,1330.60217285156,0.00579668071382509 +"1/4/2025 10:43:10 PM","224,300","Neat","20250102_Tulum_NeatK562_Seq26",14,"Q96S19","Q96S19",0,68.6307983398438,"VLEVASGSGQHAAHFAR","VLEVASGSGQHAAHFAR",85.5696105957031,1.09695625305176,"directDIA™","_VLEVASGSGQHAAHFAR_","_VLEVASGSGQHAAHFAR_.4",1.1328603507967e-05,19.3538913726807,-0.0318844604372686,0.0478990748524666,0.0528030395507813,0.144377559423447,0.328287071237962,"32075.8;0.9;11890.7;11290.2;1","0.58;0;0.215;0.204;0",0.000816807616502047,4,"_VLEVASGSGQHAAHFAR_.4",434.976135253906,0.246742824465036,85.5696105957031,TRUE,TRUE,85.5696105957031,-1.86944920009608,241.413146972656,-2.87652730941772,2,"y13","noloss",648.813232421875,13,"y",FALSE,NA,NA,56.5301780700684,2034.92077636719,-1.64428837867859,648.811555237015,FALSE,0,"1;0.671;0.279;0.085;0.021",NA,NA,NA,FALSE,3.7561550712267,0.940719962120056,648.813232421875,0.00243704311324041 +"1/4/2025 10:43:10 PM","224,300","Neat","20250102_Tulum_NeatK562_Seq26",14,"Q96S19","Q96S19",0,68.6307983398438,"VLEVASGSGQHAAHFAR","VLEVASGSGQHAAHFAR",85.5696105957031,1.09695625305176,"directDIA™","_VLEVASGSGQHAAHFAR_","_VLEVASGSGQHAAHFAR_.4",1.1328603507967e-05,19.3538913726807,-0.0318844604372686,0.0478990748524666,0.0528030395507813,0.144377559423447,0.328287071237962,"32075.8;0.9;11890.7;11290.2;1","0.58;0;0.215;0.204;0",0.0200089700520039,4,"_VLEVASGSGQHAAHFAR_.4",434.976135253906,0.246742824465036,85.5696105957031,TRUE,TRUE,85.5696105957031,-1.86944920009608,241.413146972656,-2.87652730941772,2,"y12","noloss",613.294677734375,12,"y",TRUE,NA,NA,0.0528030395507813,0.772871255874634,NA,613.2930899491,FALSE,0.1937435567379,"1;0.634;0.251;0.074",NA,NA,NA,FALSE,3.77176408200991,NA,613.294677734375,0.00231320283716636 +"1/4/2025 10:43:10 PM","224,300","Neat","20250102_Tulum_NeatK562_Seq26",14,"Q96S19","Q96S19",0,68.6307983398438,"VLEVASGSGQHAAHFAR","VLEVASGSGQHAAHFAR",85.5696105957031,1.09695625305176,"directDIA™","_VLEVASGSGQHAAHFAR_","_VLEVASGSGQHAAHFAR_.4",1.1328603507967e-05,19.3538913726807,-0.0318844604372686,0.0478990748524666,0.0528030395507813,0.144377559423447,0.328287071237962,"32075.8;0.9;11890.7;11290.2;1","0.58;0;0.215;0.204;0",0.0438550375401974,4,"_VLEVASGSGQHAAHFAR_.4",434.976135253906,0.246742824465036,85.5696105957031,TRUE,TRUE,85.5696105957031,-1.86944920009608,241.413146972656,-2.87652730941772,2,"y11","noloss",569.778686523438,11,"y",FALSE,NA,NA,19.5410690307617,1021.68072509766,NA,569.777205089646,FALSE,0.597427248954773,"1;0.589;0.22;0.061",NA,NA,NA,TRUE,3.79611871707599,NA,569.778686523438,0.00216294753650259 +"1/4/2025 10:43:10 PM","224,300","Neat","20250102_Tulum_NeatK562_Seq26",14,"Q96S19","Q96S19",0,68.6307983398438,"VLEVASGSGQHAAHFAR","VLEVASGSGQHAAHFAR",85.5696105957031,1.09695625305176,"directDIA™","_VLEVASGSGQHAAHFAR_","_VLEVASGSGQHAAHFAR_.4",1.1328603507967e-05,19.3538913726807,-0.0318844604372686,0.0478990748524666,0.0528030395507813,0.144377559423447,0.328287071237962,"32075.8;0.9;11890.7;11290.2;1","0.58;0;0.215;0.204;0",0.0036277980543673,4,"_VLEVASGSGQHAAHFAR_.4",434.976135253906,0.246742824465036,85.5696105957031,TRUE,TRUE,85.5696105957031,-1.86944920009608,241.413146972656,-2.87652730941772,1,"y6","noloss",672.357604980469,6,"y",FALSE,NA,NA,9.49836158752441,392.2099609375,-1.76984841954958,672.355926731164,FALSE,0.187950357794762,"1;0.354;0.082;0.016",NA,NA,NA,FALSE,3.79391891567655,0.726222515106201,672.357604980469,0.00255087023563439 +"1/4/2025 10:43:10 PM","224,300","Neat","20250102_Tulum_NeatK562_Seq26",14,"Q96S19","Q96S19",0,68.6307983398438,"VLEVASGSGQHAAHFAR","VLEVASGSGQHAAHFAR",85.5696105957031,1.09695625305176,"directDIA™","_VLEVASGSGQHAAHFAR_","_VLEVASGSGQHAAHFAR_.4",1.1328603507967e-05,19.3538913726807,-0.0318844604372686,0.0478990748524666,0.0528030395507813,0.144377559423447,0.328287071237962,"32075.8;0.9;11890.7;11290.2;1","0.58;0;0.215;0.204;0",0.109771758317947,4,"_VLEVASGSGQHAAHFAR_.4",434.976135253906,0.246742824465036,85.5696105957031,TRUE,TRUE,85.5696105957031,-1.86944920009608,241.413146972656,-2.87652730941772,2,"y14","noloss",698.347473144531,14,"y",TRUE,NA,NA,5.48116540908814,652.499877929688,NA,698.345818766021,FALSE,0.433041751384735,"1;0.723;0.319;0.104;0.027",NA,NA,NA,TRUE,3.84171533380128,NA,698.347473144531,0.00268285219590072 +"1/4/2025 10:43:10 PM","224,300","Neat","20250102_Tulum_NeatK562_Seq26",14,"Q96S19","Q96S19",0,68.6307983398438,"VLEVASGSGQHAAHFAR","VLEVASGSGQHAAHFAR",85.5696105957031,1.09695625305176,"directDIA™","_VLEVASGSGQHAAHFAR_","_VLEVASGSGQHAAHFAR_.4",1.1328603507967e-05,19.3538913726807,-0.0318844604372686,0.0478990748524666,0.0528030395507813,0.144377559423447,0.328287071237962,"32075.8;0.9;11890.7;11290.2;1","0.58;0;0.215;0.204;0",0.00436014542356133,4,"_VLEVASGSGQHAAHFAR_.4",434.976135253906,0.246742824465036,85.5696105957031,TRUE,TRUE,85.5696105957031,-1.86944920009608,241.413146972656,-2.87652730941772,1,"y5","noloss",601.320495605469,5,"y",TRUE,NA,NA,0.0528030395507813,0.891860723495483,NA,601.318938598313,FALSE,0.187950357794762,"1;0.319;0.065",NA,NA,NA,FALSE,3.77750138477656,NA,601.320495605469,0.00227148900484419 +"1/4/2025 10:43:10 PM","224,300","Neat","20250102_Tulum_NeatK562_Seq26",14,"Q9UFW8","Q9UFW8",0,407.820922851563,"VSVIQDFVK","VSVIQDFVK",682.274963378906,52.5564918518067,"directDIA™","_VSVIQDFVK_","_VSVIQDFVK_.2",2.32084299569267e-08,40.3671379089356,-0.070573586022789,0.0929746627807617,0.1192626953125,0.327249884605408,0.814116219679515,"132682.7;68875.5;22205.4;13431.5","0.559;0.29;0.094;0.057",0.000810856348834932,2,"_VSVIQDFVK_.2",517.797668457031,0.694474768638611,682.274963378906,TRUE,TRUE,682.274963378906,0.291617950689989,412.416015625,-0.471498101949692,1,"y6","noloss",749.419189453125,6,"y",FALSE,NA,NA,295.404418945313,3534.94604492188,-2.06331398625521,749.417521099158,FALSE,0.180977419018745,"1;0.392;0.101;0.02",NA,NA,NA,FALSE,3.68854971694946,0.162886559963226,749.419189453125,0.00276426993913382 +"1/4/2025 10:43:10 PM","224,300","Neat","20250102_Tulum_NeatK562_Seq26",14,"Q9UFW8","Q9UFW8",0,407.820922851563,"VSVIQDFVK","VSVIQDFVK",682.274963378906,52.5564918518067,"directDIA™","_VSVIQDFVK_","_VSVIQDFVK_.2",2.32084299569267e-08,40.3671379089356,-0.070573586022789,0.0929746627807617,0.1192626953125,0.327249884605408,0.814116219679515,"132682.7;68875.5;22205.4;13431.5","0.559;0.29;0.094;0.057",0.00017346374806948,2,"_VSVIQDFVK_.2",517.797668457031,0.694474768638611,682.274963378906,TRUE,TRUE,682.274963378906,0.291617950689989,412.416015625,-0.471498101949692,1,"y8","noloss",935.519653320313,8,"y",FALSE,NA,NA,204.347320556641,3065.037109375,1.03246897165445,935.517689525769,FALSE,0.180977419018745,"1;0.485;0.154;0.036",NA,NA,NA,FALSE,3.94859709674858,3.13161516189575,935.519653320313,0.00369399018705183 +"1/4/2025 10:43:10 PM","224,300","Neat","20250102_Tulum_NeatK562_Seq26",14,"Q9UFW8","Q9UFW8",0,407.820922851563,"VSVIQDFVK","VSVIQDFVK",682.274963378906,52.5564918518067,"directDIA™","_VSVIQDFVK_","_VSVIQDFVK_.2",2.32084299569267e-08,40.3671379089356,-0.070573586022789,0.0929746627807617,0.1192626953125,0.327249884605408,0.814116219679515,"132682.7;68875.5;22205.4;13431.5","0.559;0.29;0.094;0.057",0.000253280333708972,2,"_VSVIQDFVK_.2",517.797668457031,0.694474768638611,682.274963378906,TRUE,TRUE,682.274963378906,0.291617950689989,412.416015625,-0.471498101949692,1,"y7","noloss",848.487609863281,7,"y",FALSE,NA,NA,182.523208618164,3412.76928710938,-2.6013283794976,848.485768884119,FALSE,0.315194219350815,"1;0.441;0.128;0.028",NA,NA,NA,TRUE,3.56565318072561,-0.431604355573654,848.487609863281,0.00302541254491528 +"1/4/2025 10:43:10 PM","224,300","Neat","20250102_Tulum_NeatK562_Seq26",14,"Q9UFW8","Q9UFW8",0,407.820922851563,"VSVIQDFVK","VSVIQDFVK",682.274963378906,52.5564918518067,"directDIA™","_VSVIQDFVK_","_VSVIQDFVK_.2",2.32084299569267e-08,40.3671379089356,-0.070573586022789,0.0929746627807617,0.1192626953125,0.327249884605408,0.814116219679515,"132682.7;68875.5;22205.4;13431.5","0.559;0.29;0.094;0.057",0.00191271468065679,2,"_VSVIQDFVK_.2",517.797668457031,0.694474768638611,682.274963378906,TRUE,TRUE,682.274963378906,0.291617950689989,412.416015625,-0.471498101949692,1,"y5","noloss",636.335144042969,5,"y",TRUE,NA,NA,124.481941223145,1678.22424316406,0.505885912837828,636.333573865245,FALSE,0,"1;0.336;0.073",NA,NA,NA,FALSE,3.7614401496866,2.97341728210449,636.335144042969,0.00239353655945983 +"1/4/2025 10:43:10 PM","224,300","Neat","20250102_Tulum_NeatK562_Seq26",14,"Q9UFW8","Q9UFW8",0,407.820922851563,"VSVIQDFVK","VSVIQDFVK",682.274963378906,52.5564918518067,"directDIA™","_VSVIQDFVK_","_VSVIQDFVK_.2",2.32084299569267e-08,40.3671379089356,-0.070573586022789,0.0929746627807617,0.1192626953125,0.327249884605408,0.814116219679515,"132682.7;68875.5;22205.4;13431.5","0.559;0.29;0.094;0.057",0.00326530472375453,2,"_VSVIQDFVK_.2",517.797668457031,0.694474768638611,682.274963378906,TRUE,TRUE,682.274963378906,0.291617950689989,412.416015625,-0.471498101949692,2,"y7","noloss",424.747467041016,7,"y",TRUE,NA,NA,44.3791351318359,1054.67590332031,-1.0503943423045,424.746532608416,FALSE,0.557882070541382,"1;0.441;0.128;0.028",NA,NA,NA,TRUE,3.88799766791957,1.14958012104034,424.747467041016,0.00165141716131021 +"1/4/2025 10:43:10 PM","224,300","Neat","20250102_Tulum_NeatK562_Seq26",14,"Q9UFW8","Q9UFW8",0,407.820922851563,"TALYVTPLDR","TALYVTPLDR",680.511047363281,38.7000007629395,"directDIA™","_TALYVTPLDR_","_TALYVTPLDR_.2",1.86482257212042e-07,34.7273941040039,-0.0201979718657412,0.117438092827797,0.113655090332031,0.196602270007133,0.586369266112646,"114684.4;63224.7;21348.8;11951.5","0.543;0.299;0.101;0.057",0.000369392335414886,2,"_TALYVTPLDR_.2",574.819152832031,0.485984763503075,680.511047363281,TRUE,TRUE,680.511047363281,1.03559953316502,854.364135742187,0.31854447722435,1,"y7","noloss",863.462158203125,7,"y",FALSE,NA,NA,283.448394775391,4761.26416015625,-0.221013241397378,863.460258382594,FALSE,0.114236734807491,"1;0.448;0.132;0.029",NA,NA,NA,FALSE,3.61322514783946,1.97922325134277,863.462158203125,0.00311988318422726 +"1/4/2025 10:43:10 PM","224,300","Neat","20250102_Tulum_NeatK562_Seq26",14,"Q9UFW8","Q9UFW8",0,407.820922851563,"TALYVTPLDR","TALYVTPLDR",680.511047363281,38.7000007629395,"directDIA™","_TALYVTPLDR_","_TALYVTPLDR_.2",1.86482257212042e-07,34.7273941040039,-0.0201979718657412,0.117438092827797,0.113655090332031,0.196602270007133,0.586369266112646,"114684.4;63224.7;21348.8;11951.5","0.543;0.299;0.101;0.057",0.000618674559518695,2,"_TALYVTPLDR_.2",574.819152832031,0.485984763503075,680.511047363281,TRUE,TRUE,680.511047363281,1.03559953316502,854.364135742187,0.31854447722435,1,"y6","noloss",700.398803710938,6,"y",FALSE,NA,NA,249.619003295898,3295.44970703125,1.11007504571051,700.397139798073,FALSE,0,"1;0.367;0.089;0.017",NA,NA,NA,FALSE,3.84533677845637,3.48573732376099,700.398803710938,0.00269326927949651 +"1/4/2025 10:43:10 PM","224,300","Neat","20250102_Tulum_NeatK562_Seq26",14,"Q9UFW8","Q9UFW8",0,407.820922851563,"TALYVTPLDR","TALYVTPLDR",680.511047363281,38.7000007629395,"directDIA™","_TALYVTPLDR_","_TALYVTPLDR_.2",1.86482257212042e-07,34.7273941040039,-0.0201979718657412,0.117438092827797,0.113655090332031,0.196602270007133,0.586369266112646,"114684.4;63224.7;21348.8;11951.5","0.543;0.299;0.101;0.057",0.00046458886936307,2,"_TALYVTPLDR_.2",574.819152832031,0.485984763503075,680.511047363281,TRUE,TRUE,680.511047363281,1.03559953316502,854.364135742187,0.31854447722435,1,"y5","noloss",601.330383300781,5,"y",FALSE,NA,NA,147.443649291992,2361.64111328125,-2.19928265240189,601.328816668116,FALSE,0.432692229747772,"1;0.319;0.065",NA,NA,NA,TRUE,3.7774958548549,0.406000822782517,601.330383300781,0.00227152303031701 +"1/4/2025 10:43:10 PM","224,300","Neat","20250102_Tulum_NeatK562_Seq26",14,"Q9UFW8","Q9UFW8",0,407.820922851563,"TALYVTPLDR","TALYVTPLDR",680.511047363281,38.7000007629395,"directDIA™","_TALYVTPLDR_","_TALYVTPLDR_.2",1.86482257212042e-07,34.7273941040039,-0.0201979718657412,0.117438092827797,0.113655090332031,0.196602270007133,0.586369266112646,"114684.4;63224.7;21348.8;11951.5","0.543;0.299;0.101;0.057",0.05980608984828,2,"_TALYVTPLDR_.2",574.819152832031,0.485984763503075,680.511047363281,TRUE,TRUE,680.511047363281,1.03559953316502,854.364135742187,0.31854447722435,1,"y4","noloss",500.28271484375,4,"y",TRUE,NA,NA,69.3759689331055,2007.52795410156,-3.51810209126185,500.281473601263,FALSE,0.331987112760544,"1;0.27;0.043",NA,NA,NA,TRUE,3.75836727741006,-1.0370112657547,500.28271484375,0.00188024618492262 +"1/4/2025 10:43:10 PM","224,300","Neat","20250102_Tulum_NeatK562_Seq26",14,"Q9UFW8","Q9UFW8",0,407.820922851563,"TALYVTPLDR","TALYVTPLDR",680.511047363281,38.7000007629395,"directDIA™","_TALYVTPLDR_","_TALYVTPLDR_.2",1.86482257212042e-07,34.7273941040039,-0.0201979718657412,0.117438092827797,0.113655090332031,0.196602270007133,0.586369266112646,"114684.4;63224.7;21348.8;11951.5","0.543;0.299;0.101;0.057",0.00530500430613756,2,"_TALYVTPLDR_.2",574.819152832031,0.485984763503075,680.511047363281,TRUE,TRUE,680.511047363281,1.03559953316502,854.364135742187,0.31854447722435,1,"b4","noloss",449.239471435547,4,"b",TRUE,NA,NA,28.7788906097412,686.209167480469,1.85229240506695,449.238380948881,FALSE,0.804191172122955,"1;0.246;0.032",NA,NA,NA,TRUE,3.8350122360409,4.27969408035278,449.239471435547,0.00172283886986787 +"1/4/2025 10:43:10 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PM","224,300","Neat","20250102_Tulum_NeatK562_Seq26",14,"Q9UFW8","Q9UFW8",0,407.820922851563,"AEFEEQNVR","AEFEEQNVR",407.820922851563,-11.0587348937988,"directDIA™","_AEFEEQNVR_","_AEFEEQNVR_.2",2.10137840846492e-08,14.8736448287964,0.0207139996659667,0.0692692920565605,0.0843782424926758,0.16495218873024,0.58353457848231,"82216.5;56281.9;24493.6;1","0.504;0.345;0.15;0",0.00140989269129932,2,"_AEFEEQNVR_.2",561.264709472656,0.485347801446915,407.820922851563,TRUE,TRUE,407.820922851563,-0.303450772122495,453.790710449219,-1.19620335102081,1,"y7","noloss",921.442443847656,7,"y",FALSE,NA,NA,151.833847045898,2263.89086914063,2.34313598254293,921.440452517459,FALSE,0.0993736609816551,"1;0.478;0.149;0.035",NA,NA,NA,FALSE,3.87583113983226,4.50423192977905,921.442443847656,0.00357135531742788 +"1/4/2025 10:43:10 PM","224,300","Neat","20250102_Tulum_NeatK562_Seq26",14,"Q9UFW8","Q9UFW8",0,407.820922851563,"AEFEEQNVR","AEFEEQNVR",407.820922851563,-11.0587348937988,"directDIA™","_AEFEEQNVR_","_AEFEEQNVR_.2",2.10137840846492e-08,14.8736448287964,0.0207139996659667,0.0692692920565605,0.0843782424926758,0.16495218873024,0.58353457848231,"82216.5;56281.9;24493.6;1","0.504;0.345;0.15;0",0.000827094248961657,2,"_AEFEEQNVR_.2",561.264709472656,0.485347801446915,407.820922851563,TRUE,TRUE,407.820922851563,-0.303450772122495,453.790710449219,-1.19620335102081,1,"y5","noloss",645.331481933594,5,"y",FALSE,NA,NA,163.788330078125,3833.48364257813,0.811115008855285,645.329808104617,FALSE,0,"1;0.34;0.075",NA,NA,NA,FALSE,3.75760920407159,3.40486359596252,645.331481933594,0.00242490351619083 +"1/4/2025 10:43:10 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PM","224,300","Neat","20250102_Tulum_NeatK562_Seq26",14,"Q9UFW8","Q9UFW8",0,407.820922851563,"AEFEEQNVR","AEFEEQNVR",407.820922851563,-11.0587348937988,"directDIA™","_AEFEEQNVR_","_AEFEEQNVR_.2",2.10137840846492e-08,14.8736448287964,0.0207139996659667,0.0692692920565605,0.0843782424926758,0.16495218873024,0.58353457848231,"82216.5;56281.9;24493.6;1","0.504;0.345;0.15;0",0.00129698077216744,2,"_AEFEEQNVR_.2",561.264709472656,0.485347801446915,407.820922851563,TRUE,TRUE,407.820922851563,-0.303450772122495,453.790710449219,-1.19620335102081,1,"y5","NH3",628.304931640625,5,"y",TRUE,NA,NA,30.8091144561768,702.346557617188,NA,628.303305227618,FALSE,0.906628012657166,"1;0.332;0.071",NA,NA,NA,TRUE,3.76495235296964,NA,628.304931640625,0.0023655381307628 +"1/4/2025 10:43:10 PM","224,300","Neat","20250102_Tulum_NeatK562_Seq26",14,"Q9UFW8","Q9UFW8",0,407.820922851563,"AEFEEQNVR","AEFEEQNVR",407.820922851563,-11.0587348937988,"directDIA™","_AEFEEQNVR_","_AEFEEQNVR_.2",2.10137840846492e-08,14.8736448287964,0.0207139996659667,0.0692692920565605,0.0843782424926758,0.16495218873024,0.58353457848231,"82216.5;56281.9;24493.6;1","0.504;0.345;0.15;0",0.00367670855484903,2,"_AEFEEQNVR_.2",561.264709472656,0.485347801446915,407.820922851563,TRUE,TRUE,407.820922851563,-0.303450772122495,453.790710449219,-1.19620335102081,1,"b3","noloss",348.155395507813,3,"b",TRUE,NA,NA,35.5208244323731,804.777893066406,0.188553974325408,348.154545626362,FALSE,0.338134914636612,"1;0.199;0.013",NA,NA,NA,TRUE,4.21979350997427,2.62965154647827,348.155395507813,0.00146914387842639 +"1/4/2025 10:43:10 PM","224,300","Neat","20250102_Tulum_NeatK562_Seq26",14,"Q9UFW8","Q9UFW8",0,407.820922851563,"VTEFGGELHEDGGK","VTEFGGELHEDGGK",260.083312988281,3.26279950141907,"directDIA™","_VTEFGGELHEDGGK_","_VTEFGGELHEDGGK_.3",1.74709799966731e-09,20.309175491333,0.0397324915884774,0.0692999288439751,0.0771999359130859,0.382685452699661,0.578510527809461,"106542.1;118790.2;37424.4;15956.2;0.9","0.382;0.426;0.134;0.057;0",0.000761918141506612,3,"_VTEFGGELHEDGGK_.3",492.231811523438,0.543224331736565,260.083312988281,TRUE,TRUE,260.083312988281,-0.353508091421465,790.487854003906,-1.30196607112885,2,"y11","noloss",573.264709472656,11,"y",FALSE,NA,NA,113.954132080078,2326.41455078125,0.0357595606233815,573.263204093385,FALSE,0.0443833135068417,"1;0.592;0.222;0.062",NA,NA,NA,FALSE,3.79396041666601,2.66173529624939,573.264709472656,0.0021749436160108 +"1/4/2025 10:43:10 PM","224,300","Neat","20250102_Tulum_NeatK562_Seq26",14,"Q9UFW8","Q9UFW8",0,407.820922851563,"VTEFGGELHEDGGK","VTEFGGELHEDGGK",260.083312988281,3.26279950141907,"directDIA™","_VTEFGGELHEDGGK_","_VTEFGGELHEDGGK_.3",1.74709799966731e-09,20.309175491333,0.0397324915884774,0.0692999288439751,0.0771999359130859,0.382685452699661,0.578510527809461,"106542.1;118790.2;37424.4;15956.2;0.9","0.382;0.426;0.134;0.057;0",0.0657582059502602,3,"_VTEFGGELHEDGGK_.3",492.231811523438,0.543224331736565,260.083312988281,TRUE,TRUE,260.083312988281,-0.353508091421465,790.487854003906,-1.30196607112885,2,"y12","noloss",637.786010742188,12,"y",TRUE,NA,NA,34.375732421875,1447.37255859375,0.454076956612197,637.784347220438,FALSE,0.349281638860703,"1;0.66;0.27;0.082",NA,NA,NA,TRUE,3.76081501211125,3.06235146522522,637.786010742188,0.00239859520371376 +"1/4/2025 10:43:10 PM","224,300","Neat","20250102_Tulum_NeatK562_Seq26",14,"Q9UFW8","Q9UFW8",0,407.820922851563,"VTEFGGELHEDGGK","VTEFGGELHEDGGK",260.083312988281,3.26279950141907,"directDIA™","_VTEFGGELHEDGGK_","_VTEFGGELHEDGGK_.3",1.74709799966731e-09,20.309175491333,0.0397324915884774,0.0692999288439751,0.0771999359130859,0.382685452699661,0.578510527809461,"106542.1;118790.2;37424.4;15956.2;0.9","0.382;0.426;0.134;0.057;0",0.0048928433097899,3,"_VTEFGGELHEDGGK_.3",492.231811523438,0.543224331736565,260.083312988281,TRUE,TRUE,260.083312988281,-0.353508091421465,790.487854003906,-1.30196607112885,1,"y10","noloss",998.453735351563,10,"y",FALSE,NA,NA,33.0412254333496,836.276611328125,-3.26418606331706,998.451513817758,FALSE,0.272747933864594,"1;0.517;0.173;0.043",NA,NA,NA,FALSE,4.0664522098516,-1.03920459747314,998.453735351563,0.00406016439855495 +"1/4/2025 10:43:10 PM","224,300","Neat","20250102_Tulum_NeatK562_Seq26",14,"Q9UFW8","Q9UFW8",0,407.820922851563,"VTEFGGELHEDGGK","VTEFGGELHEDGGK",260.083312988281,3.26279950141907,"directDIA™","_VTEFGGELHEDGGK_","_VTEFGGELHEDGGK_.3",1.74709799966731e-09,20.309175491333,0.0397324915884774,0.0692999288439751,0.0771999359130859,0.382685452699661,0.578510527809461,"106542.1;118790.2;37424.4;15956.2;0.9","0.382;0.426;0.134;0.057;0",0.00141645304393023,3,"_VTEFGGELHEDGGK_.3",492.231811523438,0.543224331736565,260.083312988281,TRUE,TRUE,260.083312988281,-0.353508091421465,790.487854003906,-1.30196607112885,2,"y12","H2O",628.78076171875,12,"y",TRUE,NA,NA,90.9181137084961,2594.86083984375,-2.31454605623771,628.779123275047,FALSE,0,"1;0.65;0.263;0.079",NA,NA,NA,FALSE,3.76474173706347,0.291207164525986,628.78076171875,0.00236719717710514 +"1/4/2025 10:43:10 PM","224,300","Neat","20250102_Tulum_NeatK562_Seq26",14,"Q9UFW8","Q9UFW8",0,407.820922851563,"VTEFGGELHEDGGK","VTEFGGELHEDGGK",260.083312988281,3.26279950141907,"directDIA™","_VTEFGGELHEDGGK_","_VTEFGGELHEDGGK_.3",1.74709799966731e-09,20.309175491333,0.0397324915884774,0.0692999288439751,0.0771999359130859,0.382685452699661,0.578510527809461,"106542.1;118790.2;37424.4;15956.2;0.9","0.382;0.426;0.134;0.057;0",0.0104680936783552,3,"_VTEFGGELHEDGGK_.3",492.231811523438,0.543224331736565,260.083312988281,TRUE,TRUE,260.083312988281,-0.353508091421465,790.487854003906,-1.30196607112885,1,"y6","noloss",642.2841796875,6,"y",TRUE,NA,NA,28.0187129974365,1137.08850097656,0.621450804442717,642.282503639136,FALSE,0.666666686534882,"1;0.339;0.075",NA,NA,NA,TRUE,3.7588948294724,3.23096132278442,642.2841796875,0.00241427868207926 +"1/4/2025 10:43:10 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PM","224,300","Neat","20250102_Tulum_NeatK562_Seq26",14,"Q9UFW8","Q9UFW8",0,407.820922851563,"MCLEANIPLEK","MCLEANIPLEK",210.523101806641,48.6897315979004,"directDIA™","_MC[Carbamidomethyl (C)]LEANIPLEK_","_MC[Carbamidomethyl (C)]LEANIPLEK_.2",4.63349147328047e-08,38.8959197998047,0.0824826699634116,0.0438255369663239,0.10333251953125,0.123535573482513,0.530518849690755,"34902.8;31186;29921.6;0.9;0.9","0.364;0.325;0.312;0;0",0.00123733538202941,2,"_MC[Carbamidomethyl (C)]LEANIPLEK_.2",659.330688476563,0.430622285604477,210.523101806641,TRUE,TRUE,210.523101806641,-1.45084775603125,519.528747558594,-2.40685606002808,1,"y9","noloss",1026.5830078125,9,"y",FALSE,NA,NA,105.812240600586,1440.86474609375,-0.423159486487596,1026.58074235045,FALSE,0.242216780781746,"1;0.531;0.182;0.046",NA,NA,NA,FALSE,4.03120770964193,1.78364014625549,1026.5830078125,0.00413836933568116 +"1/4/2025 10:43:10 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AM","223,800","Neat","20250102_Tulum_NeatK562_Seq27",15,"Q96S19","Q96S19",0,75.8221588134766,"ASGLLLER","ASGLLLER",151.170349121094,20.7292003631592,"directDIA™","_ASGLLLER_","_ASGLLLER_.2",5.00355610957085e-11,27.2295875549316,-0.0548946586642778,0.0637485459446907,0.0584831237792969,-0.572127044200897,0.450946047902107,"29996.6;61905.1;27419;13591.3","0.226;0.466;0.206;0.102",0.00566057674586773,2,"_ASGLLLER_.2",429.755798339844,0.250019952654839,151.170349121094,TRUE,FALSE,151.170349121094,0.678049155499522,865.564453125,-0.213034316897392,1,"y6","noloss",700.435180664063,6,"y",FALSE,NA,NA,52.0908012390137,1965.80725097656,1.50687930410393,700.433367480291,FALSE,0.231676697731018,"1;0.367;0.089;0.017",NA,NA,NA,FALSE,3.60969717546791,4.0955286026001,700.435180664063,0.00252835889324142 +"1/5/2025 12:04:15 AM","223,800","Neat","20250102_Tulum_NeatK562_Seq27",15,"Q96S19","Q96S19",0,75.8221588134766,"ASGLLLER","ASGLLLER",151.170349121094,20.7292003631592,"directDIA™","_ASGLLLER_","_ASGLLLER_.2",5.00355610957085e-11,27.2295875549316,-0.0548946586642778,0.0637485459446907,0.0584831237792969,-0.572127044200897,0.450946047902107,"29996.6;61905.1;27419;13591.3","0.226;0.466;0.206;0.102",0.0188462473452091,2,"_ASGLLLER_.2",429.755798339844,0.250019952654839,151.170349121094,TRUE,FALSE,151.170349121094,0.678049155499522,865.564453125,-0.213034316897392,1,"b4","noloss",329.181945800781,4,"b",TRUE,NA,NA,11.2201652526855,604.592651367188,NA,329.181044117621,FALSE,0.282220393419266,"1;0.19;0.01",NA,NA,NA,FALSE,4.34602084959958,NA,329.181945800781,0.00143063159976196 +"1/5/2025 12:04:15 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AM","223,800","Neat","20250102_Tulum_NeatK562_Seq27",15,"Q96S19","Q96S19",0,75.8221588134766,"DTALLEDLGK","DTALLEDLGK",106.439064025879,47.9610748291016,"directDIA™","_DTALLEDLGK_","_DTALLEDLGK_.2",6.27961308473143e-10,38.4306869506836,-0.0663474709826346,0.0638711452484131,0.0860137939453125,0.0640782192349434,0.392902294794718,"29002.8;21182.7;0.8;12510.9","0.463;0.338;0;0.2",0.00258008670061827,2,"_DTALLEDLGK_.2",537.787475585938,0.324825914204121,106.439064025879,TRUE,TRUE,106.439064025879,-0.459785764935895,338.553100585938,-1.13493072986603,1,"y6","noloss",674.371948242188,6,"y",FALSE,NA,NA,77.8526458740234,1613.3291015625,-0.14916736082873,674.37019969889,FALSE,0,"1;0.355;0.082;0.016",NA,NA,NA,FALSE,3.60378792779122,2.44368004798889,674.371948242188,0.00243029348591624 +"1/5/2025 12:04:15 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AM","223,800","Neat","20250102_Tulum_NeatK562_Seq27",15,"Q96S19","Q96S19",0,75.8221588134766,"VLEVASGSGQHAAHFAR","VLEVASGSGQHAAHFAR",28.4920959472656,1.09695625305176,"directDIA™","_VLEVASGSGQHAAHFAR_","_VLEVASGSGQHAAHFAR_.4",5.94613527334678e-05,19.3378143310547,-0.0294795230498934,0.0433466024696827,0.0363140106201172,-0.009415696375072,0.247489909331004,"39738.2;12888.8;10885.9;11193.3;0.9","0.532;0.173;0.146;0.15;0",0.00680945394560695,4,"_VLEVASGSGQHAAHFAR_.4",434.976135253906,0.17129367981106,28.4920959472656,FALSE,FALSE,28.4920959472656,0.930109434064753,560.284545898438,0.350796014070511,2,"y13","noloss",648.813232421875,13,"y",FALSE,NA,NA,18.4768981933594,2214.36450195313,NA,648.811499701709,FALSE,0.00278769852593541,"1;0.671;0.279;0.085;0.021",NA,NA,NA,FALSE,3.58850624277031,NA,648.813232421875,0.00232827033493788 +"1/5/2025 12:04:15 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(C)]LEANIPLEK_.2",659.330688476563,0.137853775918484,NA,TRUE,TRUE,NA,NA,87.0433120727539,NA,1,"y8","noloss",913.498901367188,8,"y",FALSE,NA,NA,0.039398193359375,0.643436431884766,NA,913.496644923709,FALSE,0.514687180519104,"1;0.474;0.147;0.034",NA,NA,NA,TRUE,6.90604048854929,NA,913.498901367188,0.00630866039908709 +"1/5/2025 5:38:31 PM","229,900","1to32","20250102_Tulum_1to32K562_Seq40",2,"Q9UFW8","Q9UFW8",0,9.30718803405762,"MCLEANIPLEK","MCLEANIPLEK",NA,48.6897315979004,"directDIA™","_MC[Carbamidomethyl (C)]LEANIPLEK_","_MC[Carbamidomethyl (C)]LEANIPLEK_.2",0.298199213179092,37.3211669921875,-0.500344356854818,0.0200309157371521,0.039398193359375,-0.0830122902989388,0.320932671427727,"0.9;0.8;7043.9;0.8;1","0;0;1;0;0",0.116384424269199,2,"_MC[Carbamidomethyl (C)]LEANIPLEK_.2",659.330688476563,0.137853775918484,NA,TRUE,TRUE,NA,NA,87.0433120727539,NA,1,"y5","noloss",599.376281738281,5,"y",TRUE,NA,NA,0.039398193359375,0.42229637503624,NA,599.374819935391,FALSE,0.470899224281311,"1;0.318;0.065",NA,NA,NA,TRUE,6.70686017105561,NA,599.376281738281,0.00401993291146588 From da8fa5f8ce7c18412d95cda983852b062952fbdc Mon Sep 17 00:00:00 2001 From: devonjkohler Date: Thu, 4 Sep 2025 14:06:32 -0400 Subject: [PATCH 36/39] clip anomaly scores --- R/utils_anomaly_score.R | 3 ++- 1 file changed, 2 insertions(+), 1 deletion(-) diff --git a/R/utils_anomaly_score.R b/R/utils_anomaly_score.R index f92790e99..d604f0b36 100644 --- a/R/utils_anomaly_score.R +++ b/R/utils_anomaly_score.R @@ -193,7 +193,8 @@ ) model_results = unlist(model_results) - input_data$AnomalyScores = model_results + # Clip anomaly scores to stop them from exploding + input_data$AnomalyScores = pmax(model_results, .001) return(input_data) } From 98706b3186223a6d1dd953a4e610f4cddcbd0701 Mon Sep 17 00:00:00 2001 From: Tony Wu Date: Mon, 8 Sep 2025 10:37:24 -0400 Subject: [PATCH 37/39] refactor validation code to be robust to other converters --- R/converters_SpectronauttoMSstatsFormat.R | 8 +- R/utils_checks.R | 182 +++++++++--------- man/dot-validateMSstatsConverterParameters.Rd | 110 +++-------- src/MSstatsConvert.so | Bin 164576 -> 164576 bytes 4 files changed, 132 insertions(+), 168 deletions(-) diff --git a/R/converters_SpectronauttoMSstatsFormat.R b/R/converters_SpectronauttoMSstatsFormat.R index 608eaf2c9..ff383d0c0 100644 --- a/R/converters_SpectronauttoMSstatsFormat.R +++ b/R/converters_SpectronauttoMSstatsFormat.R @@ -45,7 +45,7 @@ SpectronauttoMSstatsFormat = function( use_log_file = TRUE, append = FALSE, verbose = TRUE, log_file_path = NULL, ... ) { - .validateMSstatsConverterParameters( + validation_config = list( input = input, annotation = annotation, intensity = intensity, @@ -68,11 +68,11 @@ SpectronauttoMSstatsFormat = function( use_log_file = use_log_file, append = append, verbose = verbose, - log_file_path = log_file_path, - converter_name = "Spectronaut", - ... + log_file_path = log_file_path ) + .validateMSstatsConverterParameters(validation_config) + MSstatsConvert::MSstatsLogsSettings(use_log_file, append, verbose, log_file_path) diff --git a/R/utils_checks.R b/R/utils_checks.R index 5dbfa59d2..7d1458e36 100644 --- a/R/utils_checks.R +++ b/R/utils_checks.R @@ -48,36 +48,45 @@ } -#' Generic parameter validation for all MSstats converters -#' @param input input data - required for all converters -#' @param annotation annotation data - required for all converters -#' @param intensity intensity type - common parameter -#' @param excludedFromQuantificationFilter filter setting - converter specific -#' @param filter_with_Qvalue Q-value filter setting - common parameter -#' @param qvalue_cutoff Q-value cutoff - common parameter -#' @param useUniquePeptide unique peptide setting - common parameter -#' @param removeFewMeasurements remove few measurements setting - common parameter -#' @param removeProtein_with1Feature remove single feature proteins setting - common parameter -#' @param summaryforMultipleRows aggregation function - common parameter -#' @param calculateAnomalyScores anomaly detection setting - converter specific -#' @param anomalyModelFeatures anomaly model features - converter specific -#' @param anomalyModelFeatureTemporal temporal features - converter specific -#' @param removeMissingFeatures missing feature threshold - converter specific -#' @param anomalyModelFeatureCount feature count for anomaly model - converter specific -#' @param runOrder run order data - converter specific -#' @param n_trees number of trees - converter specific -#' @param max_depth max tree depth - converter specific -#' @param numberOfCores number of cores - common parameter -#' @param use_log_file logging setting - common parameter -#' @param append append setting - common parameter -#' @param verbose verbose setting - common parameter -#' @param log_file_path log file path - common parameter -#' @param converter_name name of the converter for error messages -#' @param ... additional converter-specific parameters +#' Generic parameter validation for all MSstats converters using configuration object +#' @param config A list containing all converter parameters. See details for required structure. +#' @details +#' The config list should contain the input and optionally other parameters: +#' - input: input data (required) +#' - annotation: annotation data (optional) +#' - intensity: intensity type (optional) +#' - filter_with_Qvalue: Q-value filter setting (default: FALSE) +#' - qvalue_cutoff: Q-value cutoff (default: 0.01) +#' - useUniquePeptide: unique peptide setting (default: TRUE) +#' - removeFewMeasurements: remove few measurements setting (default: TRUE) +#' - removeProtein_with1Feature: remove single feature proteins setting (default: FALSE) +#' - summaryforMultipleRows: aggregation function (default: max) +#' - calculateAnomalyScores: anomaly detection setting (default: FALSE) +#' - anomalyModelFeatures: anomaly model features (default: c()) +#' - anomalyModelFeatureTemporal: temporal features (default: c()) +#' - removeMissingFeatures: missing feature threshold (default: 0.5) +#' - anomalyModelFeatureCount: feature count for anomaly model (default: 100) +#' - runOrder: run order data (default: NULL) +#' - n_trees: number of trees (default: 100) +#' - max_depth: max tree depth (default: "auto") +#' - numberOfCores: number of cores (default: 1) +#' - use_log_file: logging setting (default: TRUE) +#' - append: append setting (default: FALSE) +#' - verbose: verbose setting (default: TRUE) +#' - log_file_path: log file path (default: NULL) +#' - excludedFromQuantificationFilter: filter setting (default: NULL) #' @return NULL (throws error if validation fails) #' @keywords internal -.validateMSstatsConverterParameters <- function( - input, +.validateMSstatsConverterParameters = function(config) { + + # Ensure config is a list + if (!is.list(config)) { + stop("Config must be a list") + } + + # Define all defaults in one place + defaults = list( + input = NULL, annotation = NULL, intensity = NULL, excludedFromQuantificationFilter = NULL, @@ -99,32 +108,33 @@ use_log_file = TRUE, append = FALSE, verbose = TRUE, - log_file_path = NULL, - converter_name = "MSstats converter", - ... -) { + log_file_path = NULL + ) + + # Merge config with defaults (config values override defaults) + config = modifyList(defaults, config) # Input data validation (fail immediately if data is invalid) - if (is.null(input)) { + if (is.null(config$input)) { stop("Input data cannot be NULL") } - if (is.character(input)) { - if (!file.exists(input)) { - stop("Input file does not exist: ", input) + if (is.character(config$input)) { + if (!file.exists(config$input)) { + stop("Input file does not exist: ", config$input) } # Quick file size check for very large files - file_size_mb <- file.size(input) / (1024^2) + file_size_mb = file.size(config$input) / (1024^2) if (file_size_mb > 1000) { # Warn for files > 1GB warning("Large input file detected (", round(file_size_mb, 1), " MB). ", "Consider validating parameters on a subset first.") } - } else if (is.data.frame(input) || data.table::is.data.table(input)) { + } else if (is.data.frame(config$input) || data.table::is.data.table(config$input)) { # Quick structural validation - if (nrow(input) == 0) { + if (nrow(config$input) == 0) { stop("Input data is empty (0 rows)") } - if (ncol(input) == 0) { + if (ncol(config$input) == 0) { stop("Input data has no columns") } } else { @@ -132,64 +142,64 @@ } # Annotation validation - if (!is.null(annotation)) { - if (is.character(annotation)) { - if (!file.exists(annotation)) { - stop("Annotation file does not exist: ", annotation) + if (!is.null(config$annotation)) { + if (is.character(config$annotation)) { + if (!file.exists(config$annotation)) { + stop("Annotation file does not exist: ", config$annotation) } - } else if (!is.data.frame(annotation) && !data.table::is.data.table(annotation)) { + } else if (!is.data.frame(config$annotation) && !data.table::is.data.table(config$annotation)) { stop("Annotation must be NULL, a file path, data.frame, or data.table") } } # Intensity validation (if provided) - if (!is.null(intensity)) { - checkmate::assertString(intensity) + if (!is.null(config$intensity)) { + checkmate::assertString(config$intensity) } # Q-value filtering parameters - checkmate::assertLogical(filter_with_Qvalue, len = 1) - checkmate::assertNumber(qvalue_cutoff, lower = 0, upper = 1) + checkmate::assertLogical(config$filter_with_Qvalue, len = 1) + checkmate::assertNumber(config$qvalue_cutoff, lower = 0, upper = 1) # Common processing parameters - checkmate::assertLogical(useUniquePeptide, len = 1) - checkmate::assertLogical(removeFewMeasurements, len = 1) - checkmate::assertLogical(removeProtein_with1Feature, len = 1) + checkmate::assertLogical(config$useUniquePeptide, len = 1) + checkmate::assertLogical(config$removeFewMeasurements, len = 1) + checkmate::assertLogical(config$removeProtein_with1Feature, len = 1) # Aggregation function validation - if (!is.null(summaryforMultipleRows)) { - checkmate::assertFunction(summaryforMultipleRows) + if (!is.null(config$summaryforMultipleRows)) { + checkmate::assertFunction(config$summaryforMultipleRows) } # Core system parameters - checkmate::assertInt(numberOfCores, lower = 1) - checkmate::assertLogical(use_log_file, len = 1) - checkmate::assertLogical(append, len = 1) - checkmate::assertLogical(verbose, len = 1) + checkmate::assertInt(config$numberOfCores, lower = 1) + checkmate::assertLogical(config$use_log_file, len = 1) + checkmate::assertLogical(config$append, len = 1) + checkmate::assertLogical(config$verbose, len = 1) # Converter-specific boolean parameters (if provided) - if (!is.null(excludedFromQuantificationFilter)) { - checkmate::assertLogical(excludedFromQuantificationFilter, len = 1) + if (!is.null(config$excludedFromQuantificationFilter)) { + checkmate::assertLogical(config$excludedFromQuantificationFilter, len = 1) } - checkmate::assertLogical(calculateAnomalyScores, len = 1) + checkmate::assertLogical(config$calculateAnomalyScores, len = 1) # Anomaly detection parameter validation (converter-specific) - if (calculateAnomalyScores) { + if (config$calculateAnomalyScores) { # These validations only matter if anomaly detection is enabled - if (length(anomalyModelFeatures) == 0) { + if (length(config$anomalyModelFeatures) == 0) { stop("anomalyModelFeatures cannot be empty when calculateAnomalyScores=TRUE") } - checkmate::assertCharacter(anomalyModelFeatures, min.len = 1) + checkmate::assertCharacter(config$anomalyModelFeatures, min.len = 1) - if (length(anomalyModelFeatureTemporal) > 0) { - if (length(anomalyModelFeatureTemporal) != length(anomalyModelFeatures)) { + if (length(config$anomalyModelFeatureTemporal) > 0) { + if (length(config$anomalyModelFeatureTemporal) != length(config$anomalyModelFeatures)) { stop("anomalyModelFeatureTemporal must have same length as anomalyModelFeatures or be empty") } - valid_temporal <- c("mean_decrease", "mean_increase", "dispersion_increase") - invalid_temporal <- anomalyModelFeatureTemporal[ - !is.null(anomalyModelFeatureTemporal) & - !anomalyModelFeatureTemporal %in% valid_temporal + valid_temporal = c("mean_decrease", "mean_increase", "dispersion_increase") + invalid_temporal = config$anomalyModelFeatureTemporal[ + !is.null(config$anomalyModelFeatureTemporal) & + !config$anomalyModelFeatureTemporal %in% valid_temporal ] if (length(invalid_temporal) > 0) { stop("Invalid temporal directions: ", paste(invalid_temporal, collapse = ", "), @@ -197,42 +207,42 @@ } } - checkmate::assertInt(n_trees, lower = 1) - if (is.character(max_depth)) { - checkmate::assertChoice(max_depth, choices = "auto") + checkmate::assertInt(config$n_trees, lower = 1) + if (is.character(config$max_depth)) { + checkmate::assertChoice(config$max_depth, choices = "auto") } else { - checkmate::assertInt(max_depth, lower = 1) + checkmate::assertInt(config$max_depth, lower = 1) } - checkmate::assertInt(anomalyModelFeatureCount, lower = 1) - checkmate::assertNumber(removeMissingFeatures, lower = 0, upper = 1) + checkmate::assertInt(config$anomalyModelFeatureCount, lower = 1) + checkmate::assertNumber(config$removeMissingFeatures, lower = 0, upper = 1) - if (!is.null(runOrder)) { - if (!is.data.frame(runOrder) && !data.table::is.data.table(runOrder)) { + if (!is.null(config$runOrder)) { + if (!is.data.frame(config$runOrder) && !data.table::is.data.table(config$runOrder)) { stop("runOrder must be a data.frame or data.table") } - required_cols <- c("Run", "Order") - missing_cols <- setdiff(required_cols, colnames(runOrder)) + required_cols = c("Run", "Order") + missing_cols = setdiff(required_cols, colnames(config$runOrder)) if (length(missing_cols) > 0) { stop("runOrder is missing required columns: ", paste(missing_cols, collapse = ", ")) } - if (!is.numeric(runOrder$Order)) { + if (!is.numeric(config$runOrder$Order)) { stop("runOrder$Order must be numeric") } } } else { # When anomaly detection is disabled, these parameters are ignored but warn user - if (length(anomalyModelFeatures) > 0) { + if (length(config$anomalyModelFeatures) > 0) { warning("anomalyModelFeatures provided but calculateAnomalyScores=FALSE, ignoring") } - if (!is.null(runOrder)) { + if (!is.null(config$runOrder)) { warning("runOrder provided but calculateAnomalyScores=FALSE, ignoring") } } # Log file validation - if (!is.null(log_file_path)) { - checkmate::assertString(log_file_path) - log_dir <- dirname(log_file_path) + if (!is.null(config$log_file_path)) { + checkmate::assertString(config$log_file_path) + log_dir = dirname(config$log_file_path) if (!dir.exists(log_dir)) { stop("Log file directory does not exist: ", log_dir) } diff --git a/man/dot-validateMSstatsConverterParameters.Rd b/man/dot-validateMSstatsConverterParameters.Rd index 66c88bb9f..58bffafc0 100644 --- a/man/dot-validateMSstatsConverterParameters.Rd +++ b/man/dot-validateMSstatsConverterParameters.Rd @@ -2,91 +2,45 @@ % Please edit documentation in R/utils_checks.R \name{.validateMSstatsConverterParameters} \alias{.validateMSstatsConverterParameters} -\title{Generic parameter validation for all MSstats converters} +\title{Generic parameter validation for all MSstats converters using configuration object} \usage{ -.validateMSstatsConverterParameters( - input, - annotation = NULL, - intensity = NULL, - excludedFromQuantificationFilter = NULL, - filter_with_Qvalue = FALSE, - qvalue_cutoff = 0.01, - useUniquePeptide = TRUE, - removeFewMeasurements = TRUE, - removeProtein_with1Feature = FALSE, - summaryforMultipleRows = max, - calculateAnomalyScores = FALSE, - anomalyModelFeatures = c(), - anomalyModelFeatureTemporal = c(), - removeMissingFeatures = 0.5, - anomalyModelFeatureCount = 100, - runOrder = NULL, - n_trees = 100, - max_depth = "auto", - numberOfCores = 1, - use_log_file = TRUE, - append = FALSE, - verbose = TRUE, - log_file_path = NULL, - converter_name = "MSstats converter", - ... -) +.validateMSstatsConverterParameters(config) } \arguments{ -\item{input}{input data - required for all converters} - -\item{annotation}{annotation data - required for all converters} - -\item{intensity}{intensity type - common parameter} - -\item{excludedFromQuantificationFilter}{filter setting - converter specific} - -\item{filter_with_Qvalue}{Q-value filter setting - common parameter} - -\item{qvalue_cutoff}{Q-value cutoff - common parameter} - -\item{useUniquePeptide}{unique peptide setting - common parameter} - -\item{removeFewMeasurements}{remove few measurements setting - common parameter} - -\item{removeProtein_with1Feature}{remove single feature proteins setting - common parameter} - -\item{summaryforMultipleRows}{aggregation function - common parameter} - -\item{calculateAnomalyScores}{anomaly detection setting - converter specific} - -\item{anomalyModelFeatures}{anomaly model features - converter specific} - -\item{anomalyModelFeatureTemporal}{temporal features - converter specific} - -\item{removeMissingFeatures}{missing feature threshold - converter specific} - -\item{anomalyModelFeatureCount}{feature count for anomaly model - converter specific} - -\item{runOrder}{run order data - converter specific} - -\item{n_trees}{number of trees - converter specific} - -\item{max_depth}{max tree depth - converter specific} - -\item{numberOfCores}{number of cores - common parameter} - -\item{use_log_file}{logging setting - common parameter} - -\item{append}{append setting - common parameter} - -\item{verbose}{verbose setting - common parameter} - -\item{log_file_path}{log file path - common parameter} - -\item{converter_name}{name of the converter for error messages} - -\item{...}{additional converter-specific parameters} +\item{config}{A list containing all converter parameters. See details for required structure.} } \value{ NULL (throws error if validation fails) } \description{ -Generic parameter validation for all MSstats converters +Generic parameter validation for all MSstats converters using configuration object +} +\details{ +The config list should contain the input and optionally other parameters: +\itemize{ +\item input: input data (required) +\item annotation: annotation data (optional) +\item intensity: intensity type (optional) +\item filter_with_Qvalue: Q-value filter setting (default: FALSE) +\item qvalue_cutoff: Q-value cutoff (default: 0.01) +\item useUniquePeptide: unique peptide setting (default: TRUE) +\item removeFewMeasurements: remove few measurements setting (default: TRUE) +\item removeProtein_with1Feature: remove single feature proteins setting (default: FALSE) +\item summaryforMultipleRows: aggregation function (default: max) +\item calculateAnomalyScores: anomaly detection setting (default: FALSE) +\item anomalyModelFeatures: anomaly model features (default: c()) +\item anomalyModelFeatureTemporal: temporal features (default: c()) +\item removeMissingFeatures: missing feature threshold (default: 0.5) +\item anomalyModelFeatureCount: feature count for anomaly model (default: 100) +\item runOrder: run order data (default: NULL) +\item n_trees: number of trees (default: 100) +\item max_depth: max tree depth (default: "auto") +\item numberOfCores: number of cores (default: 1) +\item use_log_file: logging setting (default: TRUE) +\item append: append setting (default: FALSE) +\item verbose: verbose setting (default: TRUE) +\item log_file_path: log file path (default: NULL) +\item excludedFromQuantificationFilter: filter setting (default: NULL) +} } \keyword{internal} diff --git a/src/MSstatsConvert.so b/src/MSstatsConvert.so index f0db2a6ed235ce4176437fbaf61ec90dab2de7ec..5b583b4b1bdf4cf048d8d217593f482abbc4d2df 100755 GIT binary patch delta 170 zcmV;b09F6sg$m$>3b1en5X*&II(6GTCbqTQQYTE4nS+1^w}1u#i01=d>AtrM?g70T z17PXCx623u6Llam&>tFA`RvZt))}B3N|n*mzQgAX0Dn@9m;QkQ;(JC`T>t<8 delta 170 zcmV;b09F6sg$m$>3b1en5Zb)CdD`kcF|d_o`CdDI&x3#lw}1u#i01>DCa$*&?g70T z1DYnTx623u6LlcENW5MXoM7 Date: Tue, 9 Sep 2025 10:14:25 -0400 Subject: [PATCH 38/39] Update R/converters_SpectronauttoMSstatsFormat.R Co-authored-by: coderabbitai[bot] <136622811+coderabbitai[bot]@users.noreply.github.com> --- R/converters_SpectronauttoMSstatsFormat.R | 13 +++++++------ 1 file changed, 7 insertions(+), 6 deletions(-) diff --git a/R/converters_SpectronauttoMSstatsFormat.R b/R/converters_SpectronauttoMSstatsFormat.R index ff383d0c0..487a86c74 100644 --- a/R/converters_SpectronauttoMSstatsFormat.R +++ b/R/converters_SpectronauttoMSstatsFormat.R @@ -103,12 +103,13 @@ SpectronauttoMSstatsFormat = function( filter = filter_with_Qvalue, drop_column = TRUE) excluded_quant_filter = list( - col_name = "FExcludedFromQuantification", - filter_symbols = TRUE, - behavior = "fill", - fill_value = NA_real_, - filter = TRUE, - drop_column = TRUE) + col_name = "FExcludedFromQuantification", + filter_symbols = TRUE, + behavior = "fill", + fill_value = NA_real_, + filter = excludedFromQuantificationFilter, + drop_column = TRUE + ) feature_columns = c("PeptideSequence", "PrecursorCharge", "FragmentIon", "ProductCharge") From 2ccd44be737f481a6a00498622d7ddd63e2c52aa Mon Sep 17 00:00:00 2001 From: devonjkohler Date: Tue, 9 Sep 2025 10:26:22 -0400 Subject: [PATCH 39/39] added imports --- DESCRIPTION | 3 ++- 1 file changed, 2 insertions(+), 1 deletion(-) diff --git a/DESCRIPTION b/DESCRIPTION index 9eb92fdb4..6176b5222 100644 --- a/DESCRIPTION +++ b/DESCRIPTION @@ -25,7 +25,8 @@ Imports: checkmate, utils, stringi, - Rcpp + Rcpp, + parallel Suggests: tinytest, covr,

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z11|_1Nl-^XOqOP;7%yE`hRW#$Sw@nKBB)a2LZWg3#AIofit$RQqVf!0q$){95mYI1 zK2bRjVzM+##dsxDQF#V0Qk5j52&xo0m#CZrFHD9utaUWxuncDzV+ zl8hp#W^&5hfiyO@a3dkcAhtwlmWuI8D5dg@L5q8LF}zE2dfTZ<_dz(MAbGfa^Lk2@ zW=VFyko~0&h?#{2(ZMxr4}S^32^Pg%TG}$5=rqd5>Hl1kl%;aK5_Y2U3|=%iNivFH z^)z++4g8&HQ^)dyO|q5R9+A!U_Xzb@LgsyBUu2*{8D@F%KULm&0=HWeCr#X9jW(N_ zsE!MqybE+c8v(1;XxKR2gqdsX12dbPu5WP@SD)6z2Ps^o!AB%yI2u8zOn-v{N=Ha3 z{oM|H1#6x}U3BFKU*w|;FG6PFOUNKmY^U;d^8QEvJ6=45Txsyx4DWfGP=>4x-EX5r z1>GzuQLcZC4(R3T796CJ#y>N=j2k6nb|7w|0m)fS8h7f=d)2m|HY>qAlS1Y_(qfFp zgl;~o!N(=wfzdAtzNw3GGUqTx$a Date: Thu, 19 Jun 2025 10:31:14 -0400 Subject: [PATCH 27/39] fix namespace --- NAMESPACE | 1 + R/MSstatsConvert_core_functions.R | 1 + man/MSstatsAnomalyScores.Rd | 2 -- src/MSstatsConvert.so | Bin 181950 -> 181950 bytes 4 files changed, 2 insertions(+), 2 deletions(-) diff --git a/NAMESPACE b/NAMESPACE index ef2a31c7e..f3327a22d 100644 --- a/NAMESPACE +++ b/NAMESPACE @@ -42,3 +42,4 @@ importFrom(log4r,file_appender) importFrom(methods,new) importFrom(stats,na.omit) importFrom(utils,sessionInfo) +useDynLib(MSstatsConvert, .registration = TRUE) diff --git a/R/MSstatsConvert_core_functions.R b/R/MSstatsConvert_core_functions.R index f0673e051..67c2902c8 100644 --- a/R/MSstatsConvert_core_functions.R +++ b/R/MSstatsConvert_core_functions.R @@ -520,6 +520,7 @@ MSstatsMakeAnnotation = function(input, annotation, ...) { #' @param input data.table preprocessed by the MSstatsBalancedDesign function #' @param quality_metrics #' @param run_order +#' @useDynLib MSstatsConvert, .registration = TRUE #' #' @return data.table #' @export diff --git a/man/MSstatsAnomalyScores.Rd b/man/MSstatsAnomalyScores.Rd index 8046ef404..c6b2c8a15 100644 --- a/man/MSstatsAnomalyScores.Rd +++ b/man/MSstatsAnomalyScores.Rd @@ -16,8 +16,6 @@ MSstatsAnomalyScores( } \arguments{ \item{input}{data.table preprocessed by the MSstatsBalancedDesign function} - -\item{run_order}{} } \value{ data.table diff --git a/src/MSstatsConvert.so b/src/MSstatsConvert.so index 24f9ef0014cd3e73f898ec8d8693ca99842f7b05..d404a4d925e4b3f3cde683a2d1448b208ec918d9 100755 GIT binary patch delta 106 zcmV-w0G0o~jSIew3xKo%Fzo{68@Dp;0j?VY=Nq@;2m<`OAVbOKY}V*7D!`Ct$iWp# zLeU`on-bH%Qhd-e2YHrS|Cj#60w5saETs2Gi7cilr}U~E6N{}U29iNs#_MeSPaJS} Ml_^}eKE(on0fn?Nxc~qF delta 106 zcmV-w0G0o~jSIew3xKo%Fzo{Q7Pm6(0j?VY`WCn12m<`OAZ!X$HX{RmvdwM2u<7$U zSuFJJAzstvR5tkj<^<=Ldzb#i0w5sUYyHWxtD*iCG($!I4XgE#7|_xAomKaQ(GG-F MFVtwaKE(on0n8aSe*gdg From 6ab7fa2f6dd054c3bc3573503df4870bd76b2543 Mon Sep 17 00:00:00 2001 From: Tony Wu Date: Thu, 19 Jun 2025 10:57:21 -0400 Subject: [PATCH 28/39] fix build by leaving default option for .summarizeMultipleMeasurements --- R/utils_clean_features.R | 2 +- man/dot-summarizeMultipleMeasurements.Rd | 2 +- 2 files changed, 2 insertions(+), 2 deletions(-) diff --git a/R/utils_clean_features.R b/R/utils_clean_features.R index 8786ed5f0..8312731fc 100644 --- a/R/utils_clean_features.R +++ b/R/utils_clean_features.R @@ -90,7 +90,7 @@ #' @return `data.table` #' @keywords internal .summarizeMultipleMeasurements = function(input, aggregator, - feature_columns, anomaly_metrics) { + feature_columns, anomaly_metrics = c()) { Intensity = isZero = NULL info = unique(input[, intersect(colnames(input), diff --git a/man/dot-summarizeMultipleMeasurements.Rd b/man/dot-summarizeMultipleMeasurements.Rd index d1653c329..99f346de4 100644 --- a/man/dot-summarizeMultipleMeasurements.Rd +++ b/man/dot-summarizeMultipleMeasurements.Rd @@ -8,7 +8,7 @@ input, aggregator, feature_columns, - anomaly_metrics + anomaly_metrics = c() ) } \arguments{ From b2041ce5517b33698a3c4966da1fd9710b371308 Mon Sep 17 00:00:00 2001 From: devonjkohler Date: Mon, 23 Jun 2025 09:19:33 -0400 Subject: [PATCH 29/39] added logging --- R/RcppExports.R | 2 +- R/converters_SpectronauttoMSstatsFormat.R | 2 ++ R/utils_anomaly_score.R | 16 +++++++++++++--- 3 files changed, 16 insertions(+), 4 deletions(-) diff --git a/R/RcppExports.R b/R/RcppExports.R index 53249132e..93ddc27b2 100644 --- a/R/RcppExports.R +++ b/R/RcppExports.R @@ -2,6 +2,6 @@ # Generator token: 10BE3573-1514-4C36-9D1C-5A225CD40393 calculate_anomaly_score <- function(df, n_trees, max_depth) { - .Call('_MSstatsConvert_calculate_anomaly_score', PACKAGE = 'MSstatsConvert', df, n_trees, max_depth) + .Call(`_MSstatsConvert_calculate_anomaly_score`, df, n_trees, max_depth) } diff --git a/R/converters_SpectronauttoMSstatsFormat.R b/R/converters_SpectronauttoMSstatsFormat.R index 5a0e3b1c0..100b1c2b6 100644 --- a/R/converters_SpectronauttoMSstatsFormat.R +++ b/R/converters_SpectronauttoMSstatsFormat.R @@ -39,6 +39,8 @@ SpectronauttoMSstatsFormat = function( MSstatsConvert::MSstatsLogsSettings(use_log_file, append, verbose, log_file_path) + anomalyModelFeatures = .standardizeColnames(anomalyModelFeatures) + input = MSstatsConvert::MSstatsImport(list(input = input), "MSstats", "Spectronaut", ...) diff --git a/R/utils_anomaly_score.R b/R/utils_anomaly_score.R index 1440700b3..20c26da3e 100644 --- a/R/utils_anomaly_score.R +++ b/R/utils_anomaly_score.R @@ -197,11 +197,21 @@ "quality_metrics"), envir = function_environment) + psm_list = unique(input_data[, get(split_column)]) + num_psm = length(psm_list) + + cat(paste0("Number of PSMs to process: ", num_psm), + sep = "\n", file = "MSstats_anomaly_model_progress.log") + model_results = parallel::parLapply( - cl, unique(input_data[, get(split_column)]), + cl, seq_len(num_psm), function(i){ - - single_psm = input_data[get(split_column) == i, ..quality_metrics] + if (i %% 100 == 0) { + cat("Finished processing an additional 100 PSMs", + sep = "\n", file = "MSstats_anomaly_model_progress.log", append = TRUE) + } + single_psm = input_data[get(split_column) == psm_list[[i]], + ..quality_metrics] if (max_depth == "auto"){ max_depth = round(log2(nrow(single_psm))) From ddd19c67591b31a643a621ad21ddc6d17e785fd4 Mon Sep 17 00:00:00 2001 From: devonjkohler Date: Tue, 8 Jul 2025 13:41:20 -0400 Subject: [PATCH 30/39] fragment loss type --- R/clean_Spectronaut.R | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/R/clean_Spectronaut.R b/R/clean_Spectronaut.R index a3f20a2db..17dda1fa7 100644 --- a/R/clean_Spectronaut.R +++ b/R/clean_Spectronaut.R @@ -10,7 +10,7 @@ spec_input = getInputFile(msstats_object, "input") .validateSpectronautInput(spec_input) - spec_input = spec_input[FFrgLossType == "noloss", ] + spec_input[FFrgLossType != "noloss", paste0("F", intensity) := NA] f_charge_col = .findAvailable(c("FCharge", "FFrgZ"), colnames(spec_input)) pg_qval_col = .findAvailable(c("PGQvalue"), colnames(spec_input)) From 1744ad492b9de042e7fc523e28f0430fe3acab58 Mon Sep 17 00:00:00 2001 From: devonjkohler Date: Tue, 8 Jul 2025 14:03:52 -0400 Subject: [PATCH 31/39] revert --- R/clean_Spectronaut.R | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/R/clean_Spectronaut.R b/R/clean_Spectronaut.R index 17dda1fa7..a3f20a2db 100644 --- a/R/clean_Spectronaut.R +++ b/R/clean_Spectronaut.R @@ -10,7 +10,7 @@ spec_input = getInputFile(msstats_object, "input") .validateSpectronautInput(spec_input) - spec_input[FFrgLossType != "noloss", paste0("F", intensity) := NA] + spec_input = spec_input[FFrgLossType == "noloss", ] f_charge_col = .findAvailable(c("FCharge", "FFrgZ"), colnames(spec_input)) pg_qval_col = .findAvailable(c("PGQvalue"), colnames(spec_input)) From e325f435cdacc8e5457f04c57c0f7b1cb5c5f9c6 Mon Sep 17 00:00:00 2001 From: devonjkohler Date: Fri, 11 Jul 2025 12:07:55 -0400 Subject: [PATCH 32/39] documentation for anomaly model --- NAMESPACE | 1 - R/MSstatsConvert_core_functions.R | 33 ++++++++++------- R/clean_Spectronaut.R | 2 + R/converters_SpectronauttoMSstatsFormat.R | 30 ++++++++------- R/utils_annotation.R | 3 +- R/utils_anomaly_score.R | 45 ++++------------------- R/utils_balanced_design.R | 2 +- R/utils_clean_features.R | 2 +- R/utils_filtering.R | 2 +- man/CheckDataHealth.Rd | 13 +++---- man/MSstatsAnomalyScores.Rd | 18 +++++++++ man/MSstatsBalancedDesign.Rd | 2 + man/MSstatsClean.Rd | 4 ++ man/MSstatsPreprocess.Rd | 2 + man/SpectronauttoMSstatsFormat.Rd | 23 ++++++++++-- man/dot-cleanRawSpectronaut.Rd | 4 ++ man/dot-filterByPattern.Rd | 6 +-- man/dot-filterFewMeasurements.Rd | 2 +- man/dot-getFullDesign.Rd | 2 +- man/dot-mergeAnnotation.Rd | 2 +- man/dot-runAnomalyModel.Rd | 18 --------- 21 files changed, 111 insertions(+), 105 deletions(-) delete mode 100644 man/dot-runAnomalyModel.Rd diff --git a/NAMESPACE b/NAMESPACE index f3327a22d..3865ee6be 100644 --- a/NAMESPACE +++ b/NAMESPACE @@ -2,7 +2,6 @@ S3method(as.data.frame,MSstatsValidated) S3method(as.data.table,MSstatsValidated) -export(.runAnomalyModel) export(CheckDataHealth) export(DIANNtoMSstatsFormat) export(DIAUmpiretoMSstatsFormat) diff --git a/R/MSstatsConvert_core_functions.R b/R/MSstatsConvert_core_functions.R index 67c2902c8..8f06973ce 100644 --- a/R/MSstatsConvert_core_functions.R +++ b/R/MSstatsConvert_core_functions.R @@ -322,6 +322,7 @@ setMethod("MSstatsClean", signature = "MSstatsProteinProspectorFiles", #' names defined by the names of this list and values corresponding to its elements #' will be added to the output `data.frame`. #' @param aggregate_isotopic logical. If `TRUE`, isotopic peaks will by summed. +#' @param anomaly_metrics character vector of names of columns with quality metrics. Default is missing and is not required if anomaly model not run. #' @param ... additional parameters to `data.table::fread`. #' #' @return data.table @@ -408,6 +409,7 @@ MSstatsPreprocess = function( #' If "na_to_zero", missing values will be replaced by zeros. #' @param remove_few lgl, if TRUE, features with one or two measurements #' across runs will be removed. +#' @param anomaly_metrics character vector of names of columns with quality metrics #' #' @export #' @return data.frame of class `MSstatsValidated` @@ -518,16 +520,25 @@ MSstatsMakeAnnotation = function(input, annotation, ...) { #' Run Anomaly Model #' #' @param input data.table preprocessed by the MSstatsBalancedDesign function -#' @param quality_metrics -#' @param run_order +#' @param quality_metrics character vector of quality metrics to use in the model +#' @param temporal_direction character vector of same length as quality_metrics indicating temporal feature to create. +#' @param missing_run_count numeric, maximum allowed fraction of missing runs per feature. +#' @param n_feat numeric, maximum number of features per protein to use in the model. +#' @param run_order data.frame with two columns: Run and Order. Order should be numeric and indicate the order of runs. +#' @param n_trees numeric, number of trees to use in the isolation forest model. Default is 100. +#' @param max_depth numeric or "auto", maximum depth of each tree. Default is "auto" which sets depth to log2(N) where N is the number of runs. +#' @param cores numeric, number of cores to use for parallel processing. Default is 1. #' @useDynLib MSstatsConvert, .registration = TRUE #' #' @return data.table #' @export MSstatsAnomalyScores = function(input, quality_metrics, temporal_direction, - run_order, n_trees, max_depth, cores){ + missing_run_count, n_feat, run_order, n_trees, + max_depth, cores){ - input = .prepareSpectronautAnomalyInput(input, quality_metrics, run_order) + input = .prepareSpectronautAnomalyInput(input, quality_metrics, + run_order, n_feat, + missing_run_count) input$PSM = paste0(input$PeptideSequence, input$PrecursorCharge) for (i in seq_along(quality_metrics)){ @@ -559,17 +570,13 @@ MSstatsAnomalyScores = function(input, quality_metrics, temporal_direction, } -#' Takes as input +#' Takes as input the output of the SpectronauttoMSstatsFormat function and calculates various quality metrics to assess the health of the data. Requires Anomaly Detection model to be fit. +#' +#' @param input MSstats input which is the output of Spectronaut converter +#' @return list of two data.tables #' -#' @param input MSstats input which is the output of a converter -#' @return data.table #' @export -CheckDataHealth = function(input, - quality_metrics = c( - "EGApexRT", - "FGShapeQualityScore(MS1)", - "FGShapeQualityScore(MS2)" - )){ +CheckDataHealth = function(input){ input = as.data.table(input) diff --git a/R/clean_Spectronaut.R b/R/clean_Spectronaut.R index a3f20a2db..0eeac5d1f 100644 --- a/R/clean_Spectronaut.R +++ b/R/clean_Spectronaut.R @@ -1,6 +1,8 @@ #' Clean raw Spectronaut output. #' @param msstats_object an object of class `MSstatsSpectronautFiles`. #' @param intensity chr, specifies which column will be used for Intensity. +#' @param calculateAnomalyScores logical, whether to calculate anomaly scores +#' @param anomalyModelFeatures character vector, specifies which columns will be used for anomaly detection model. Can be NULL if calculateAnomalyScores=FALSE. #' @return `data.table` #' @keywords internal .cleanRawSpectronaut = function(msstats_object, intensity, diff --git a/R/converters_SpectronauttoMSstatsFormat.R b/R/converters_SpectronauttoMSstatsFormat.R index 100b1c2b6..6a6add224 100644 --- a/R/converters_SpectronauttoMSstatsFormat.R +++ b/R/converters_SpectronauttoMSstatsFormat.R @@ -4,9 +4,17 @@ #' @param annotation name of 'annotation.txt' data which includes Condition, BioReplicate, Run. If annotation is already complete in Spectronaut, use annotation=NULL (default). It will use the annotation information from input. #' @param intensity 'PeakArea'(default) uses not normalized peak area. 'NormalizedPeakArea' uses peak area normalized by Spectronaut. #' @param excludedFromQuantificationFilter Remove rows with F.ExcludedFromQuantification=TRUE Default is TRUE. -#' @param possibleInterferenceFilter Remove rows with F.PossibleInterference=TRUE Default is TRUE. #' @param filter_with_Qvalue FALSE(default) will not perform any filtering. TRUE will filter out the intensities that have greater than qvalue_cutoff in EG.Qvalue column. Those intensities will be replaced with zero and will be considered as censored missing values for imputation purpose. #' @param qvalue_cutoff Cutoff for EG.Qvalue. default is 0.01. +#' @param calculateAnomalyScores Default is FALSE. If TRUE, will run anomaly detection model and calculate anomaly scores for each feature. Used downstream to weigh measurements in differential analysis. +#' @param anomalyModelFeatures character vector of quality metric column names to be used as features in the anomaly detection model. List must not be empty if calculateAnomalyScores=TRUE. +#' @param anomalyModelFeatureTemporal character vector of temporal direction corresponding to columns passed to anomalyModelFeatures. Values must be one of: `mean_decrease`, `mean_incrase`, `dispersion_increase`, or NULL (to perform no temporal feature engineering). Default is empty vector. If calculateAnomalyScores=TRUE, vector must have as many values as anomalyModelFeatures (even if all NULL). +#' @param removeMissingFeatures Remove features with missing values in more than this fraction of runs. Default is 0.5. Only used if calculateAnomalyScores=TRUE. +#' @param anomalyModelFeatureCount Feature selection for anomaly model. Anomaly detection works on the precursor-level and can be much slower if all features used. We will by default filter to the top-100 highest intensity features. This can be adjusted as necessary. To turn feature-selection off, set this value to a high number (e.g. 10000). Only used if calculateAnomalyScores=TRUE. +#' @param runOrder Temporal order of MS runs. Should be a two column data.table with columns `Run` and `Order`, where `Run` matches the run name output by Spectronaut and `Order` is an integer. Used to engineer the temporal features defined in anomalyModelFeatureTemporal. +#' @param n_trees Number of trees to use in isolation forest when calculateAnomalyScores=TRUE. Default is 100. +#' @param max_depth Max tree depth to use in isolation forest when calculateAnomalyScores=TRUE. Default is "auto" which calculates depth as log2(N) where N is the number of runs. Otherwise must be an integer. +#' @param numberOfCores Number of cores for parallel processing anomaly detection model. When > 1, a logfile named 'MSstats_anomaly_model_progress.log' is created to track progress. Only works for Linux & Mac OS. Default is 1. #' @param ... additional parameters to `data.table::fread`. #' @inheritParams .sharedParametersAmongConverters #' @@ -26,12 +34,13 @@ SpectronauttoMSstatsFormat = function( input, annotation = NULL, intensity = 'PeakArea', excludedFromQuantificationFilter = TRUE, - possibleInterferenceFilter = TRUE, filter_with_Qvalue = FALSE, qvalue_cutoff = 0.01, useUniquePeptide = TRUE, removeFewMeasurements=TRUE, - removeProtein_with1Feature = FALSE, summaryforMultipleRows = max, + removeProtein_with1Feature = FALSE, + summaryforMultipleRows = max, calculateAnomalyScores=FALSE, anomalyModelFeatures=c(), - anomalyModelFeatureTemporal=c(), + anomalyModelFeatureTemporal=c(), removeMissingFeatures=.5, + anomalyModelFeatureCount=100, runOrder=NULL, n_trees=100, max_depth="auto", numberOfCores=1, use_log_file = TRUE, append = FALSE, verbose = TRUE, log_file_path = NULL, ... @@ -65,13 +74,6 @@ SpectronauttoMSstatsFormat = function( fill_value = NA_real_, filter = filter_with_Qvalue, drop_column = TRUE) - # excluded_interference_filter = list( - # col_name = "FPossibleInterference", - # filter_symbols = TRUE, - # behavior = "remove", - # fill_value = NA_real_, - # filter = TRUE, - # drop_column = TRUE) excluded_quant_filter = list( col_name = "FExcludedFromQuantification", filter_symbols = TRUE, @@ -92,8 +94,7 @@ SpectronauttoMSstatsFormat = function( summarize_multiple_psms = summaryforMultipleRows), score_filtering = list(pgq = pq_filter, psm_q = qval_filter), - exact_filtering = list(#interference = excluded_interference_filter, - excluded_quant = excluded_quant_filter), + exact_filtering = list(excluded_quant = excluded_quant_filter), columns_to_fill = list("IsotopeLabelType" = "L"), anomaly_metrics = anomalyModelFeatures) input[, Intensity := ifelse(Intensity == 0, NA, Intensity)] @@ -106,7 +107,8 @@ SpectronauttoMSstatsFormat = function( if (calculateAnomalyScores){ input = MSstatsConvert::MSstatsAnomalyScores( input, anomalyModelFeatures, anomalyModelFeatureTemporal, - runOrder, n_trees, max_depth, numberOfCores) + removeMissingFeatures, anomalyModelFeatureCount, runOrder, n_trees, + max_depth, numberOfCores) } msg_final = paste("** Finished preprocessing. The dataset is ready", diff --git a/R/utils_annotation.R b/R/utils_annotation.R index b7640feb6..46ae0bd88 100644 --- a/R/utils_annotation.R +++ b/R/utils_annotation.R @@ -1,6 +1,7 @@ #' Merge annotation with feature data -#' @param data.table preprocessed by one of the .cleanRaw* functions. +#' @param data.table preprocessed by one of the .cleanRaw functions. #' @param annotation data.table with annotation +#' #' @return data.table #' @keywords internal .mergeAnnotation = function(input, annotation) { diff --git a/R/utils_anomaly_score.R b/R/utils_anomaly_score.R index 20c26da3e..f92790e99 100644 --- a/R/utils_anomaly_score.R +++ b/R/utils_anomaly_score.R @@ -1,8 +1,10 @@ -# Convert data into anomaly +#' Prepare data for anomaly model, including feature engineering +#' @noRd .prepareSpectronautAnomalyInput = function(input, quality_metrics, run_order, - n_feat=100){ + n_feat=100, + missing_run_count=.5){ input = as.data.table(input) input$Fragment = paste(input$PeptideSequence, @@ -14,9 +16,8 @@ # Remove fragments with more than 50% missing runs = length(unique(input$Run)) - remove = input[is.na(Intensity), - .(count = .N / runs), - by = Fragment][count > 0.5, Fragment] + remove = input[is.na(Intensity), .(count = .N / runs), by = Fragment + ][count > missing_run_count, Fragment] input = input[!(Fragment %in% remove)] # Select top N features @@ -59,37 +60,7 @@ return(input) } -.isolationForest = function(input_data, quality_metrics, n_trees, - max_depth, cores=4){ - - - function_environment = environment() - cl = parallel::makeCluster(cores) - - parallel::clusterExport(cl, c( - "train_isolation_forest_cpp", - "as.data.table"), - envir = function_environment) - - model_results = parallel::parLapply( - cl, unique(input_data[, get(split_column)]), - function(i){ - - single_psm = input_data[get(split_column) == i, ..quality_metrics] - forest = train_isolation_forest_cpp( - single_psm, n_trees = n_trees, max_depth = max_depth) - forest$anomaly_score - } - ) - - model_results = unlist(model_results) - input_data$anomaly_scores = model_results - - return(input_data) -} - #' Add moving window features given a quality metric vector -#' #' @noRd .add_features = function(quality_vector){ @@ -151,8 +122,6 @@ #' Calculate dispersion increase #' @noRd .add_dispersion_increase = function(quality_vector){ - - # TODO: Vectorize this dispersion_increase = numeric(length(quality_vector)) v = numeric(length(quality_vector)) v[1] = (sqrt(abs(quality_vector[1]))-0.822)/0.349 @@ -177,7 +146,7 @@ #' @import parallel #' @import Rcpp #' -#' @export +#' @noRd .runAnomalyModel = function(input_data, n_trees, max_depth, diff --git a/R/utils_balanced_design.R b/R/utils_balanced_design.R index 268f76117..81fe1ae8b 100644 --- a/R/utils_balanced_design.R +++ b/R/utils_balanced_design.R @@ -63,7 +63,7 @@ #' @param group_col name of column in `input`. Combination of values of #' `feature_col` and `measurement_col` will be created within each unique value #' of this column -#' @param `feature_column` name of the column that labels features +#' @param `feature_col` name of the column that labels features #' @param `measurement_col` name of a column with measurement labels - Runs in #' label-free case, Channels in TMT case. #' @param is_tmt if TRUE, data will be treated as coming from TMT experiment. diff --git a/R/utils_clean_features.R b/R/utils_clean_features.R index 8312731fc..e98ffe27c 100644 --- a/R/utils_clean_features.R +++ b/R/utils_clean_features.R @@ -43,7 +43,7 @@ #' @param remove_few logical, if TRUE, features that have less than three #' measurements will be removed. If FALSE, only features with all missing runs #' will be removed. -#' @param features_columns chr, vector of names of columns that define features. +#' @param feature_columns chr, vector of names of columns that define features. #' @return data.table #' @keywords internal .filterFewMeasurements = function(input, min_intensity, remove_few, diff --git a/R/utils_filtering.R b/R/utils_filtering.R index b40819aff..4ff1a6081 100644 --- a/R/utils_filtering.R +++ b/R/utils_filtering.R @@ -90,7 +90,7 @@ #' Handle filtering by pattern #' @param input `data.table` preprocessed by one of the .cleanRaw* functions. #' @param col_name chr, name of the column with peptide sequences. -#' @param pattern chr, regular expression - matching peptides will be +#' @param patterns chr, regular expression - matching peptides will be #' removed from the data. #' @param filter lgl, if TRUE, peptides will be actually filtered. #' @param drop lgl, if TRUE, the `column` will be dropped. diff --git a/man/CheckDataHealth.Rd b/man/CheckDataHealth.Rd index 67ac83499..5eb417ff3 100644 --- a/man/CheckDataHealth.Rd +++ b/man/CheckDataHealth.Rd @@ -2,19 +2,16 @@ % Please edit documentation in R/MSstatsConvert_core_functions.R \name{CheckDataHealth} \alias{CheckDataHealth} -\title{Takes as input} +\title{Takes as input the output of the SpectronauttoMSstatsFormat function and calculates various quality metrics to assess the health of the data. Requires Anomaly Detection model to be fit.} \usage{ -CheckDataHealth( - input, - quality_metrics = c("EGApexRT", "FGShapeQualityScore(MS1)", "FGShapeQualityScore(MS2)") -) +CheckDataHealth(input) } \arguments{ -\item{input}{MSstats input which is the output of a converter} +\item{input}{MSstats input which is the output of Spectronaut converter} } \value{ -data.table +list of two data.tables } \description{ -Takes as input +Takes as input the output of the SpectronauttoMSstatsFormat function and calculates various quality metrics to assess the health of the data. Requires Anomaly Detection model to be fit. } diff --git a/man/MSstatsAnomalyScores.Rd b/man/MSstatsAnomalyScores.Rd index c6b2c8a15..bc2b18a3f 100644 --- a/man/MSstatsAnomalyScores.Rd +++ b/man/MSstatsAnomalyScores.Rd @@ -8,6 +8,8 @@ MSstatsAnomalyScores( input, quality_metrics, temporal_direction, + missing_run_count, + n_feat, run_order, n_trees, max_depth, @@ -16,6 +18,22 @@ MSstatsAnomalyScores( } \arguments{ \item{input}{data.table preprocessed by the MSstatsBalancedDesign function} + +\item{quality_metrics}{character vector of quality metrics to use in the model} + +\item{temporal_direction}{character vector of same length as quality_metrics indicating temporal feature to create.} + +\item{missing_run_count}{numeric, maximum allowed fraction of missing runs per feature.} + +\item{n_feat}{numeric, maximum number of features per protein to use in the model.} + +\item{run_order}{data.frame with two columns: Run and Order. Order should be numeric and indicate the order of runs.} + +\item{n_trees}{numeric, number of trees to use in the isolation forest model. Default is 100.} + +\item{max_depth}{numeric or "auto", maximum depth of each tree. Default is "auto" which sets depth to log2(N) where N is the number of runs.} + +\item{cores}{numeric, number of cores to use for parallel processing. Default is 1.} } \value{ data.table diff --git a/man/MSstatsBalancedDesign.Rd b/man/MSstatsBalancedDesign.Rd index 51180bd3a..86897aec3 100644 --- a/man/MSstatsBalancedDesign.Rd +++ b/man/MSstatsBalancedDesign.Rd @@ -35,6 +35,8 @@ If "na_to_zero", missing values will be replaced by zeros.} \item{remove_few}{lgl, if TRUE, features with one or two measurements across runs will be removed.} + +\item{anomaly_metrics}{character vector of names of columns with quality metrics} } \value{ data.frame of class \code{MSstatsValidated} diff --git a/man/MSstatsClean.Rd b/man/MSstatsClean.Rd index e87dd59c6..0e71ab7d3 100644 --- a/man/MSstatsClean.Rd +++ b/man/MSstatsClean.Rd @@ -112,6 +112,10 @@ will be treated as corresponding to intensities for different channels.} \item{intensity}{chr, specifies which column will be used for Intensity.} +\item{calculateAnomalyScores}{logical, whether to calculate anomaly scores} + +\item{anomalyModelFeatures}{character vector, specifies which columns will be used for anomaly detection model. Can be NULL if calculateAnomalyScores=FALSE.} + \item{peptide_id_col}{character name of a column that identifies peptides} \item{channels}{character vector of channel labels} diff --git a/man/MSstatsPreprocess.Rd b/man/MSstatsPreprocess.Rd index 7ac505525..82760db0e 100644 --- a/man/MSstatsPreprocess.Rd +++ b/man/MSstatsPreprocess.Rd @@ -58,6 +58,8 @@ will be added to the output \code{data.frame}.} \item{aggregate_isotopic}{logical. If \code{TRUE}, isotopic peaks will by summed.} +\item{anomaly_metrics}{character vector of names of columns with quality metrics. Default is missing and is not required if anomaly model not run.} + \item{...}{additional parameters to \code{data.table::fread}.} } \value{ diff --git a/man/SpectronauttoMSstatsFormat.Rd b/man/SpectronauttoMSstatsFormat.Rd index 0af33aa56..9613465c2 100644 --- a/man/SpectronauttoMSstatsFormat.Rd +++ b/man/SpectronauttoMSstatsFormat.Rd @@ -9,7 +9,6 @@ SpectronauttoMSstatsFormat( annotation = NULL, intensity = "PeakArea", excludedFromQuantificationFilter = TRUE, - possibleInterferenceFilter = TRUE, filter_with_Qvalue = FALSE, qvalue_cutoff = 0.01, useUniquePeptide = TRUE, @@ -19,6 +18,8 @@ SpectronauttoMSstatsFormat( calculateAnomalyScores = FALSE, anomalyModelFeatures = c(), anomalyModelFeatureTemporal = c(), + removeMissingFeatures = 0.5, + anomalyModelFeatureCount = 100, runOrder = NULL, n_trees = 100, max_depth = "auto", @@ -39,8 +40,6 @@ SpectronauttoMSstatsFormat( \item{excludedFromQuantificationFilter}{Remove rows with F.ExcludedFromQuantification=TRUE Default is TRUE.} -\item{possibleInterferenceFilter}{Remove rows with F.PossibleInterference=TRUE Default is TRUE.} - \item{filter_with_Qvalue}{FALSE(default) will not perform any filtering. TRUE will filter out the intensities that have greater than qvalue_cutoff in EG.Qvalue column. Those intensities will be replaced with zero and will be considered as censored missing values for imputation purpose.} \item{qvalue_cutoff}{Cutoff for EG.Qvalue. default is 0.01.} @@ -54,6 +53,24 @@ We assume to use unique peptide for each protein.} \item{summaryforMultipleRows}{max(default) or sum - when there are multiple measurements for certain feature and certain run, use highest or sum of multiple intensities.} +\item{calculateAnomalyScores}{Default is FALSE. If TRUE, will run anomaly detection model and calculate anomaly scores for each feature. Used downstream to weigh measurements in differential analysis.} + +\item{anomalyModelFeatures}{character vector of quality metric column names to be used as features in the anomaly detection model. List must not be empty if calculateAnomalyScores=TRUE.} + +\item{anomalyModelFeatureTemporal}{character vector of temporal direction corresponding to columns passed to anomalyModelFeatures. Values must be one of: \code{mean_decrease}, \code{mean_incrase}, \code{dispersion_increase}, or NULL (to perform no temporal feature engineering). Default is empty vector. If calculateAnomalyScores=TRUE, vector must have as many values as anomalyModelFeatures (even if all NULL).} + +\item{removeMissingFeatures}{Remove features with missing values in more than this fraction of runs. Default is 0.5. Only used if calculateAnomalyScores=TRUE.} + +\item{anomalyModelFeatureCount}{Feature selection for anomaly model. Anomaly detection works on the precursor-level and can be much slower if all features used. We will by default filter to the top-100 highest intensity features. This can be adjusted as necessary. To turn feature-selection off, set this value to a high number (e.g. 10000). Only used if calculateAnomalyScores=TRUE.} + +\item{runOrder}{Temporal order of MS runs. Should be a two column data.table with columns \code{Run} and \code{Order}, where \code{Run} matches the run name output by Spectronaut and \code{Order} is an integer. Used to engineer the temporal features defined in anomalyModelFeatureTemporal.} + +\item{n_trees}{Number of trees to use in isolation forest when calculateAnomalyScores=TRUE. Default is 100.} + +\item{max_depth}{Max tree depth to use in isolation forest when calculateAnomalyScores=TRUE. Default is "auto" which calculates depth as log2(N) where N is the number of runs. Otherwise must be an integer.} + +\item{numberOfCores}{Number of cores for parallel processing anomaly detection model. When > 1, a logfile named 'MSstats_anomaly_model_progress.log' is created to track progress. Only works for Linux & Mac OS. Default is 1.} + \item{use_log_file}{logical. If TRUE, information about data processing will be saved to a file.} diff --git a/man/dot-cleanRawSpectronaut.Rd b/man/dot-cleanRawSpectronaut.Rd index a3faf672e..8ec72cce1 100644 --- a/man/dot-cleanRawSpectronaut.Rd +++ b/man/dot-cleanRawSpectronaut.Rd @@ -15,6 +15,10 @@ \item{msstats_object}{an object of class \code{MSstatsSpectronautFiles}.} \item{intensity}{chr, specifies which column will be used for Intensity.} + +\item{calculateAnomalyScores}{logical, whether to calculate anomaly scores} + +\item{anomalyModelFeatures}{character vector, specifies which columns will be used for anomaly detection model. Can be NULL if calculateAnomalyScores=FALSE.} } \value{ \code{data.table} diff --git a/man/dot-filterByPattern.Rd b/man/dot-filterByPattern.Rd index f6a38eeef..89b0f5e05 100644 --- a/man/dot-filterByPattern.Rd +++ b/man/dot-filterByPattern.Rd @@ -11,12 +11,12 @@ \item{col_name}{chr, name of the column with peptide sequences.} +\item{patterns}{chr, regular expression - matching peptides will be +removed from the data.} + \item{filter}{lgl, if TRUE, peptides will be actually filtered.} \item{drop}{lgl, if TRUE, the \code{column} will be dropped.} - -\item{pattern}{chr, regular expression - matching peptides will be -removed from the data.} } \value{ data.table diff --git a/man/dot-filterFewMeasurements.Rd b/man/dot-filterFewMeasurements.Rd index 4a2d3f7f6..5ca2bb686 100644 --- a/man/dot-filterFewMeasurements.Rd +++ b/man/dot-filterFewMeasurements.Rd @@ -20,7 +20,7 @@ measurements will be removed. If FALSE, only features with all missing runs will be removed.} -\item{features_columns}{chr, vector of names of columns that define features.} +\item{feature_columns}{chr, vector of names of columns that define features.} } \value{ data.table diff --git a/man/dot-getFullDesign.Rd b/man/dot-getFullDesign.Rd index c1b154b41..a9f4ecbfc 100644 --- a/man/dot-getFullDesign.Rd +++ b/man/dot-getFullDesign.Rd @@ -15,7 +15,7 @@ of this column} \item{is_tmt}{if TRUE, data will be treated as coming from TMT experiment.} -\item{`feature_column`}{name of the column that labels features} +\item{`feature_col`}{name of the column that labels features} \item{`measurement_col`}{name of a column with measurement labels - Runs in label-free case, Channels in TMT case.} diff --git a/man/dot-mergeAnnotation.Rd b/man/dot-mergeAnnotation.Rd index f5f3764dc..34349de77 100644 --- a/man/dot-mergeAnnotation.Rd +++ b/man/dot-mergeAnnotation.Rd @@ -9,7 +9,7 @@ \arguments{ \item{annotation}{data.table with annotation} -\item{data.table}{preprocessed by one of the .cleanRaw* functions.} +\item{data.table}{preprocessed by one of the .cleanRaw functions.} } \value{ data.table diff --git a/man/dot-runAnomalyModel.Rd b/man/dot-runAnomalyModel.Rd deleted file mode 100644 index 590dd5e11..000000000 --- a/man/dot-runAnomalyModel.Rd +++ /dev/null @@ -1,18 +0,0 @@ -% Generated by roxygen2: do not edit by hand -% Please edit documentation in R/utils_anomaly_score.R -\name{.runAnomalyModel} -\alias{.runAnomalyModel} -\title{Train isolation forest model in parallel} -\usage{ -.runAnomalyModel( - input_data, - n_trees, - max_depth, - cores, - split_column, - quality_metrics -) -} -\description{ -Train isolation forest model in parallel -} From e12c16a7138ba47af0cc20062599befc293ecc72 Mon Sep 17 00:00:00 2001 From: tonywu1999 Date: Tue, 29 Jul 2025 17:28:35 -0400 Subject: [PATCH 33/39] tests(spectronaut): add unit testing code for anamoly model --- .gitignore | 2 + R/converters_SpectronauttoMSstatsFormat.R | 30 +- R/utils_MSstatsConvert.R | 5 +- R/utils_balanced_design.R | 4 +- R/utils_checks.R | 201 +++++++++++ R/utils_classes.R | 3 +- R/utils_clean_features.R | 8 +- inst/tinytest/test_cleanRaw.R | 28 +- ...st_converters_SpectronauttoMSstatsFormat.R | 334 ++++++++++++++++++ man/MSstatsConvert.Rd | 17 +- man/SpectronauttoMSstatsFormat.Rd | 2 +- man/dot-MSstatsFormat.Rd | 4 +- man/dot-cleanByFeature.Rd | 10 +- man/dot-makeBalancedDesign.Rd | 7 +- man/dot-summarizeMultipleMeasurements.Rd | 3 + man/dot-validateMSstatsConverterParameters.Rd | 92 +++++ src/MSstatsConvert.so | Bin 181950 -> 164576 bytes src/RcppExports.o | Bin 601024 -> 529488 bytes src/isolation_forest.o | Bin 1103312 -> 968008 bytes 19 files changed, 724 insertions(+), 26 deletions(-) create mode 100644 man/dot-validateMSstatsConverterParameters.Rd diff --git a/.gitignore b/.gitignore index ee6edbaa1..273a382e4 100644 --- a/.gitignore +++ b/.gitignore @@ -6,3 +6,5 @@ inst/doc *.Rproj *.DS_Store *.log +inst/tinytest/raw_data/Spectronaut/spectronaut_quality_input.csv +inst/tinytest/raw_data/Spectronaut/annotation.csv diff --git a/R/converters_SpectronauttoMSstatsFormat.R b/R/converters_SpectronauttoMSstatsFormat.R index 6a6add224..608eaf2c9 100644 --- a/R/converters_SpectronauttoMSstatsFormat.R +++ b/R/converters_SpectronauttoMSstatsFormat.R @@ -8,7 +8,7 @@ #' @param qvalue_cutoff Cutoff for EG.Qvalue. default is 0.01. #' @param calculateAnomalyScores Default is FALSE. If TRUE, will run anomaly detection model and calculate anomaly scores for each feature. Used downstream to weigh measurements in differential analysis. #' @param anomalyModelFeatures character vector of quality metric column names to be used as features in the anomaly detection model. List must not be empty if calculateAnomalyScores=TRUE. -#' @param anomalyModelFeatureTemporal character vector of temporal direction corresponding to columns passed to anomalyModelFeatures. Values must be one of: `mean_decrease`, `mean_incrase`, `dispersion_increase`, or NULL (to perform no temporal feature engineering). Default is empty vector. If calculateAnomalyScores=TRUE, vector must have as many values as anomalyModelFeatures (even if all NULL). +#' @param anomalyModelFeatureTemporal character vector of temporal direction corresponding to columns passed to anomalyModelFeatures. Values must be one of: `mean_decrease`, `mean_increase`, `dispersion_increase`, or NULL (to perform no temporal feature engineering). Default is empty vector. If calculateAnomalyScores=TRUE, vector must have as many values as anomalyModelFeatures (even if all NULL). #' @param removeMissingFeatures Remove features with missing values in more than this fraction of runs. Default is 0.5. Only used if calculateAnomalyScores=TRUE. #' @param anomalyModelFeatureCount Feature selection for anomaly model. Anomaly detection works on the precursor-level and can be much slower if all features used. We will by default filter to the top-100 highest intensity features. This can be adjusted as necessary. To turn feature-selection off, set this value to a high number (e.g. 10000). Only used if calculateAnomalyScores=TRUE. #' @param runOrder Temporal order of MS runs. Should be a two column data.table with columns `Run` and `Order`, where `Run` matches the run name output by Spectronaut and `Order` is an integer. Used to engineer the temporal features defined in anomalyModelFeatureTemporal. @@ -45,6 +45,34 @@ SpectronauttoMSstatsFormat = function( use_log_file = TRUE, append = FALSE, verbose = TRUE, log_file_path = NULL, ... ) { + .validateMSstatsConverterParameters( + input = input, + annotation = annotation, + intensity = intensity, + excludedFromQuantificationFilter = excludedFromQuantificationFilter, + filter_with_Qvalue = filter_with_Qvalue, + qvalue_cutoff = qvalue_cutoff, + useUniquePeptide = useUniquePeptide, + removeFewMeasurements = removeFewMeasurements, + removeProtein_with1Feature = removeProtein_with1Feature, + summaryforMultipleRows = summaryforMultipleRows, + calculateAnomalyScores = calculateAnomalyScores, + anomalyModelFeatures = anomalyModelFeatures, + anomalyModelFeatureTemporal = anomalyModelFeatureTemporal, + removeMissingFeatures = removeMissingFeatures, + anomalyModelFeatureCount = anomalyModelFeatureCount, + runOrder = runOrder, + n_trees = n_trees, + max_depth = max_depth, + numberOfCores = numberOfCores, + use_log_file = use_log_file, + append = append, + verbose = verbose, + log_file_path = log_file_path, + converter_name = "Spectronaut", + ... + ) + MSstatsConvert::MSstatsLogsSettings(use_log_file, append, verbose, log_file_path) diff --git a/R/utils_MSstatsConvert.R b/R/utils_MSstatsConvert.R index a3e338df9..da2bd1f5b 100644 --- a/R/utils_MSstatsConvert.R +++ b/R/utils_MSstatsConvert.R @@ -11,7 +11,6 @@ #' \code{\link{MSstatsBalancedDesign}} for handling fractions and creating balanced data. #' #' @import data.table -#' @docType _PACKAGE #' @name MSstatsConvert -#' -NULL +#' @keywords internal +"_PACKAGE" diff --git a/R/utils_balanced_design.R b/R/utils_balanced_design.R index 81fe1ae8b..89f8b971d 100644 --- a/R/utils_balanced_design.R +++ b/R/utils_balanced_design.R @@ -1,10 +1,12 @@ #' Fill missing rows to create balanced design #' @param input output of `MSstatsPreprocess` #' @param fill_missing if TRUE, missing Intensities values will be added to data +#' @param anomaly_metrics character vector of quality metric column names to be +#' used as features in an anomaly detection model. #' and marked as NA #' @return data.table #' @keywords internal -.makeBalancedDesign = function(input, fill_missing, anomaly_metrics) { +.makeBalancedDesign = function(input, fill_missing, anomaly_metrics = c()) { feature = NULL is_tmt = is.element("Channel", colnames(input)) diff --git a/R/utils_checks.R b/R/utils_checks.R index c8879c95f..a8f0dc9de 100644 --- a/R/utils_checks.R +++ b/R/utils_checks.R @@ -46,3 +46,204 @@ chosen } } + + +#' Generic parameter validation for all MSstats converters +#' @param input input data - required for all converters +#' @param annotation annotation data - required for all converters +#' @param intensity intensity type - common parameter +#' @param excludedFromQuantificationFilter filter setting - converter specific +#' @param filter_with_Qvalue Q-value filter setting - common parameter +#' @param qvalue_cutoff Q-value cutoff - common parameter +#' @param useUniquePeptide unique peptide setting - common parameter +#' @param removeFewMeasurements remove few measurements setting - common parameter +#' @param removeProtein_with1Feature remove single feature proteins setting - common parameter +#' @param summaryforMultipleRows aggregation function - common parameter +#' @param calculateAnomalyScores anomaly detection setting - converter specific +#' @param anomalyModelFeatures anomaly model features - converter specific +#' @param anomalyModelFeatureTemporal temporal features - converter specific +#' @param removeMissingFeatures missing feature threshold - converter specific +#' @param anomalyModelFeatureCount feature count for anomaly model - converter specific +#' @param runOrder run order data - converter specific +#' @param n_trees number of trees - converter specific +#' @param max_depth max tree depth - converter specific +#' @param numberOfCores number of cores - common parameter +#' @param use_log_file logging setting - common parameter +#' @param append append setting - common parameter +#' @param verbose verbose setting - common parameter +#' @param log_file_path log file path - common parameter +#' @param converter_name name of the converter for error messages +#' @param ... additional converter-specific parameters +#' @return NULL (throws error if validation fails) +#' @keywords internal +.validateMSstatsConverterParameters <- function( + input, + annotation = NULL, + intensity = NULL, + excludedFromQuantificationFilter = NULL, + filter_with_Qvalue = FALSE, + qvalue_cutoff = 0.01, + useUniquePeptide = TRUE, + removeFewMeasurements = TRUE, + removeProtein_with1Feature = FALSE, + summaryforMultipleRows = max, + calculateAnomalyScores = FALSE, + anomalyModelFeatures = c(), + anomalyModelFeatureTemporal = c(), + removeMissingFeatures = 0.5, + anomalyModelFeatureCount = 100, + runOrder = NULL, + n_trees = 100, + max_depth = "auto", + numberOfCores = 1, + use_log_file = TRUE, + append = FALSE, + verbose = TRUE, + log_file_path = NULL, + converter_name = "MSstats converter", + ... +) { + + # Input data validation (fail immediately if data is invalid) + if (is.null(input)) { + stop("Input data cannot be NULL") + } + + if (is.character(input)) { + if (!file.exists(input)) { + stop("Input file does not exist: ", input) + } + # Quick file size check for very large files + file_size_mb <- file.size(input) / (1024^2) + if (file_size_mb > 1000) { # Warn for files > 1GB + warning("Large input file detected (", round(file_size_mb, 1), " MB). ", + "Consider validating parameters on a subset first.") + } + } else if (is.data.frame(input) || data.table::is.data.table(input)) { + # Quick structural validation + if (nrow(input) == 0) { + stop("Input data is empty (0 rows)") + } + if (ncol(input) == 0) { + stop("Input data has no columns") + } + } else { + stop("Input must be a file path, data.frame, or data.table") + } + + # Annotation validation + if (!is.null(annotation)) { + if (is.character(annotation)) { + if (!file.exists(annotation)) { + stop("Annotation file does not exist: ", annotation) + } + } else if (!is.data.frame(annotation) && !data.table::is.data.table(annotation)) { + stop("Annotation must be NULL, a file path, data.frame, or data.table") + } + } + + # Intensity validation (if provided) + if (!is.null(intensity)) { + checkmate::assertString(intensity) + } + + # Q-value filtering parameters + checkmate::assertLogical(filter_with_Qvalue, len = 1) + checkmate::assertNumber(qvalue_cutoff, lower = 0, upper = 1) + + # Common processing parameters + checkmate::assertLogical(useUniquePeptide, len = 1) + checkmate::assertLogical(removeFewMeasurements, len = 1) + checkmate::assertLogical(removeProtein_with1Feature, len = 1) + + # Aggregation function validation + if (!is.null(summaryforMultipleRows)) { + checkmate::assertFunction(summaryforMultipleRows) + } + + # Core system parameters + checkmate::assertInt(numberOfCores, lower = 1) + checkmate::assertLogical(use_log_file, len = 1) + checkmate::assertLogical(append, len = 1) + checkmate::assertLogical(verbose, len = 1) + + # Converter-specific boolean parameters (if provided) + if (!is.null(excludedFromQuantificationFilter)) { + checkmate::assertLogical(excludedFromQuantificationFilter, len = 1) + } + + checkmate::assertLogical(calculateAnomalyScores, len = 1) + + # Anomaly detection parameter validation (converter-specific) + if (calculateAnomalyScores) { + # These validations only matter if anomaly detection is enabled + if (length(anomalyModelFeatures) == 0) { + stop("anomalyModelFeatures cannot be empty when calculateAnomalyScores=TRUE") + } + checkmate::assertCharacter(anomalyModelFeatures, min.len = 1) + + if (length(anomalyModelFeatureTemporal) > 0) { + if (length(anomalyModelFeatureTemporal) != length(anomalyModelFeatures)) { + stop("anomalyModelFeatureTemporal must have same length as anomalyModelFeatures or be empty") + } + valid_temporal <- c("mean_decrease", "mean_increase", "dispersion_increase") + invalid_temporal <- anomalyModelFeatureTemporal[ + !is.null(anomalyModelFeatureTemporal) & + !anomalyModelFeatureTemporal %in% valid_temporal + ] + if (length(invalid_temporal) > 0) { + stop("Invalid temporal directions: ", paste(invalid_temporal, collapse = ", "), + ". Must be one of: ", paste(valid_temporal, collapse = ", "), " or NULL") + } + } + + # Validate anomaly model parameters using existing function (if available) + if (exists(".validateParameters")) { + .validateParameters(n_trees, max_depth, anomalyModelFeatureCount, removeMissingFeatures) + } else { + # Fallback validation if .validateParameters doesn't exist + checkmate::assertInt(n_trees, lower = 1) + if (is.character(max_depth)) { + checkmate::assertChoice(max_depth, choices = "auto") + } else { + checkmate::assertInt(max_depth, lower = 1) + } + checkmate::assertInt(anomalyModelFeatureCount, lower = 1) + checkmate::assertNumber(removeMissingFeatures, lower = 0, upper = 1) + } + + if (!is.null(runOrder)) { + if (!is.data.frame(runOrder) && !data.table::is.data.table(runOrder)) { + stop("runOrder must be a data.frame or data.table") + } + required_cols <- c("Run", "Order") + missing_cols <- setdiff(required_cols, colnames(runOrder)) + if (length(missing_cols) > 0) { + stop("runOrder is missing required columns: ", paste(missing_cols, collapse = ", ")) + } + if (!is.numeric(runOrder$Order)) { + stop("runOrder$Order must be numeric") + } + } + } else { + # When anomaly detection is disabled, these parameters are ignored but warn user + if (length(anomalyModelFeatures) > 0) { + warning("anomalyModelFeatures provided but calculateAnomalyScores=FALSE, ignoring") + } + if (!is.null(runOrder)) { + warning("runOrder provided but calculateAnomalyScores=FALSE, ignoring") + } + } + + # Log file validation + if (!is.null(log_file_path)) { + checkmate::assertString(log_file_path) + log_dir <- dirname(log_file_path) + if (!dir.exists(log_dir)) { + stop("Log file directory does not exist: ", log_dir) + } + if (!file.access(log_dir, mode = 2) == 0) { + stop("No write permission for log file directory: ", log_dir) + } + } +} \ No newline at end of file diff --git a/R/utils_classes.R b/R/utils_classes.R index 2458fd08a..edd3ff57e 100644 --- a/R/utils_classes.R +++ b/R/utils_classes.R @@ -5,10 +5,11 @@ setOldClass("MSstatsValidated", S4Class = "MSstatsValidated") #' Output format for further analysis by MSstats #' @param input data.table +#' @param anomaly_metrics character vector of quality metric column names to be used as features in an anomaly detection model #' @importFrom methods new #' @return object of class MSstatsValidated that inherits from data.frame #' @keywords internal -.MSstatsFormat = function(input, anomaly_metrics) { +.MSstatsFormat = function(input, anomaly_metrics = c()) { input = .selectMSstatsColumns(input, anomaly_metrics) new("MSstatsValidated", as.data.frame(input)) } diff --git a/R/utils_clean_features.R b/R/utils_clean_features.R index e98ffe27c..8ba1045f0 100644 --- a/R/utils_clean_features.R +++ b/R/utils_clean_features.R @@ -3,10 +3,12 @@ #' @param feature_columns character vector of names of columns that define features. #' @param cleaning_control named list of two or three elements. #' See the documentation for `MSstatsImport` for details. +#' @param anomaly_metrics character vector of quality metric column names to be +#' used as features in an anomaly detection model. #' @return `data.table` #' @keywords internal .cleanByFeature = function(input, feature_columns, - cleaning_control, anomaly_metrics) { + cleaning_control, anomaly_metrics = c()) { if (is.element("Channel", colnames(input))) { input = .filterFewMeasurements( input, 0, @@ -86,7 +88,9 @@ #' Summarize multiple measurements per feature in a single run #' @param input `data.table` pre-processed by one of the .cleanRaw* functions. #' @param aggregator function that will be used to aggregate duplicated values. -#' @param feature_columns chr, vector of names of columns that define features. +#' @param feature_columns chr, vector of names of columns that define features. +#' @param anomaly_metrics character vector of quality metric column names +#' to be used as features in an anomaly detection model. #' @return `data.table` #' @keywords internal .summarizeMultipleMeasurements = function(input, aggregator, diff --git a/inst/tinytest/test_cleanRaw.R b/inst/tinytest/test_cleanRaw.R index 94a21fc94..ba586e59e 100644 --- a/inst/tinytest/test_cleanRaw.R +++ b/inst/tinytest/test_cleanRaw.R @@ -193,22 +193,26 @@ expect_true(nrow(sm_cleaned) > 0) expect_error(MSstatsConvert::MSstatsClean(spectromine_import_error)) # Spectronaut spectronaut_input = data.table::fread("./raw_data/Spectronaut/spectronaut_input.csv") -spectronaut_input2 = data.table::copy(spectronaut_input) -spectronaut_input2$F.ExcludedFromQuantification = ifelse( - spectronaut_input2$F.ExcludedFromQuantification, - "True", "False" -) spectronaut_import = MSstatsConvert::MSstatsImport(list(input = spectronaut_input), "MSstats", "Spectronaut") -spectronaut_import2 = MSstatsConvert::MSstatsImport(list(input = spectronaut_input2), - "MSstats", "Spectronaut") sn_cleaned = MSstatsConvert::MSstatsClean(spectronaut_import, - intensity = "PeakArea") -sn_cleaned2 = MSstatsConvert::MSstatsClean(spectronaut_import2, - intensity = "PeakArea") -expect_equal(ncol(sn_cleaned), 11) + intensity = "PeakArea", + calculateAnomalyScores = FALSE, + anomalyModelFeatures = c()) +expect_equal(ncol(sn_cleaned), 12) expect_true(nrow(sn_cleaned) > 0) -expect_equal(sn_cleaned, sn_cleaned2) + +spectronaut_input_2 = data.table::fread("./raw_data/Spectronaut/spectronaut_quality_input.csv") +spectronaut_import_2 = MSstatsConvert::MSstatsImport(list(input = spectronaut_input_2), + "MSstats", "Spectronaut") +sn_cleaned_2 = MSstatsConvert::MSstatsClean(spectronaut_import_2, + intensity = "PeakArea", + calculateAnomalyScores = TRUE, + anomalyModelFeatures = c("FGShapeQualityScore(MS2)", + "FGShapeQualityScore(MS1)", + "EGApexRT")) +expect_equal(ncol(sn_cleaned_2), 16) +expect_true(nrow(sn_cleaned_2) > 0) # Metamorpheus metamorpheus_table = data.table::fread("./raw_data/Metamorpheus/QuantifiedPeaks.tsv") diff --git a/inst/tinytest/test_converters_SpectronauttoMSstatsFormat.R b/inst/tinytest/test_converters_SpectronauttoMSstatsFormat.R index 6aee95d0c..93bae8c35 100644 --- a/inst/tinytest/test_converters_SpectronauttoMSstatsFormat.R +++ b/inst/tinytest/test_converters_SpectronauttoMSstatsFormat.R @@ -55,3 +55,337 @@ expect_error( "The following columns are missing from the input data: FGCharge" ) + +# Test SpectronauttoMSstatsFormat Quality Metrics --------------------------- +spectronaut_raw = system.file("tinytest/raw_data/Spectronaut/spectronaut_quality_input.csv", + package = "MSstatsConvert") +spectronaut_raw = data.table::fread(spectronaut_raw) +annotation = system.file("tinytest/raw_data/Spectronaut/annotation.csv", + package = "MSstatsConvert") +annotation = data.table::fread(annotation) +temporal = annotation +temporal$Order = seq(1:nrow(temporal)) +temporal = temporal[, c("Run", "Order")] + +msstats_format = SpectronauttoMSstatsFormat( + spectronaut_raw, + annotation = annotation, + calculateAnomalyScores = TRUE, + anomalyModelFeatures = c("FG.ShapeQualityScore (MS2)", + "FG.ShapeQualityScore (MS1)", + "EG.ApexRT"), + anomalyModelFeatureTemporal = c("mean_decrease", + "mean_increase", + "dispersion_increase"), + removeMissingFeatures = 0.5, + anomalyModelFeatureCount = 100, + runOrder = temporal, + n_trees = 100, + max_depth = "auto" +) + +expect_true("Run" %in% colnames(msstats_format)) +expect_true("ProteinName" %in% colnames(msstats_format)) +expect_true("PeptideSequence" %in% colnames(msstats_format)) +expect_true("PrecursorCharge" %in% colnames(msstats_format)) +expect_true("Intensity" %in% colnames(msstats_format)) +expect_true("FragmentIon" %in% colnames(msstats_format)) +expect_true("ProductCharge" %in% colnames(msstats_format)) +expect_true("IsotopeLabelType" %in% colnames(msstats_format)) +expect_true("Condition" %in% colnames(msstats_format)) +expect_true("BioReplicate" %in% colnames(msstats_format)) +expect_true("Fraction" %in% colnames(msstats_format)) +expect_true("AnomalyScores" %in% colnames(msstats_format)) +expect_true("FGShapeQualityScore(MS2)" %in% colnames(msstats_format)) +expect_true("FGShapeQualityScore(MS1)" %in% colnames(msstats_format)) +expect_true("EGApexRT" %in% colnames(msstats_format)) +expect_true("FGShapeQualityScore(MS2).mean_decrease" %in% colnames(msstats_format)) +expect_true("FGShapeQualityScore(MS1).mean_increase" %in% colnames(msstats_format)) +expect_true("EGApexRT.dispersion_increase" %in% colnames(msstats_format)) + + +# Spectronaut quality features error handling ------------------------------- + +# runOrder not provided +expect_error(SpectronauttoMSstatsFormat( + spectronaut_raw, + annotation = annotation, + calculateAnomalyScores = TRUE, + anomalyModelFeatures = c("FG.ShapeQualityScore (MS2)", + "FG.ShapeQualityScore (MS1)", + "EG.ApexRT"), + anomalyModelFeatureTemporal = c("mean_decrease", + "mean_increase", + "dispersion_increase"), + removeMissingFeatures = 0.5, + anomalyModelFeatureCount = 100, + runOrder = NULL, + n_trees = 100, + max_depth = "auto" +)) + +# runOrder is not a data frame +expect_error(SpectronauttoMSstatsFormat( + spectronaut_raw, + annotation = annotation, + calculateAnomalyScores = TRUE, + anomalyModelFeatures = c("FG.ShapeQualityScore (MS2)", + "FG.ShapeQualityScore (MS1)", + "EG.ApexRT"), + anomalyModelFeatureTemporal = c("mean_decrease", + "mean_increase", + "dispersion_increase"), + removeMissingFeatures = 0.5, + anomalyModelFeatureCount = 100, + runOrder = seq(1:nrow(annotation)), + n_trees = 100, + max_depth = "auto" +)) + +# n_trees is negative +expect_error(SpectronauttoMSstatsFormat( + spectronaut_raw, + annotation = annotation, + calculateAnomalyScores = TRUE, + anomalyModelFeatures = c("FG.ShapeQualityScore (MS2)", + "FG.ShapeQualityScore (MS1)", + "EG.ApexRT"), + anomalyModelFeatureTemporal = c("mean_decrease", + "mean_increase", + "dispersion_increase"), + removeMissingFeatures = 0.5, + anomalyModelFeatureCount = 100, + runOrder = temporal, + n_trees = -3, + max_depth = "auto" +)) + +# FAIL n_trees is a decimal +expect_error(SpectronauttoMSstatsFormat( + spectronaut_raw, + annotation = annotation, + calculateAnomalyScores = TRUE, + anomalyModelFeatures = c("FG.ShapeQualityScore (MS2)", + "FG.ShapeQualityScore (MS1)", + "EG.ApexRT"), + anomalyModelFeatureTemporal = c("mean_decrease", + "mean_increase", + "dispersion_increase"), + removeMissingFeatures = 0.5, + anomalyModelFeatureCount = 100, + runOrder = temporal, + n_trees = 100.5, + max_depth = "auto" +)) + +# n_trees is a string +expect_error(SpectronauttoMSstatsFormat( + spectronaut_raw, + annotation = annotation, + calculateAnomalyScores = TRUE, + anomalyModelFeatures = c("FG.ShapeQualityScore (MS2)", + "FG.ShapeQualityScore (MS1)", + "EG.ApexRT"), + anomalyModelFeatureTemporal = c("mean_decrease", + "mean_increase", + "dispersion_increase"), + removeMissingFeatures = 0.5, + anomalyModelFeatureCount = 100, + runOrder = temporal, + n_trees = "string", + max_depth = "auto" +)) + +# max_depth is a string +expect_error(SpectronauttoMSstatsFormat( + spectronaut_raw, + annotation = annotation, + calculateAnomalyScores = TRUE, + anomalyModelFeatures = c("FG.ShapeQualityScore (MS2)", + "FG.ShapeQualityScore (MS1)", + "EG.ApexRT"), + anomalyModelFeatureTemporal = c("mean_decrease", + "mean_increase", + "dispersion_increase"), + removeMissingFeatures = 0.5, + anomalyModelFeatureCount = 100, + runOrder = temporal, + n_trees = 100, + max_depth = "string" +)) + +# FAIL max_depth is a decimal +expect_error(SpectronauttoMSstatsFormat( + spectronaut_raw, + annotation = annotation, + calculateAnomalyScores = TRUE, + anomalyModelFeatures = c("FG.ShapeQualityScore (MS2)", + "FG.ShapeQualityScore (MS1)", + "EG.ApexRT"), + anomalyModelFeatureTemporal = c("mean_decrease", + "mean_increase", + "dispersion_increase"), + removeMissingFeatures = 0.5, + anomalyModelFeatureCount = 100, + runOrder = temporal, + n_trees = 100, + max_depth = 5.5 +)) + +# FAIL max_depth is a negative number +expect_error(SpectronauttoMSstatsFormat( + spectronaut_raw, + annotation = annotation, + calculateAnomalyScores = TRUE, + anomalyModelFeatures = c("FG.ShapeQualityScore (MS2)", + "FG.ShapeQualityScore (MS1)", + "EG.ApexRT"), + anomalyModelFeatureTemporal = c("mean_decrease", + "mean_increase", + "dispersion_increase"), + removeMissingFeatures = 0.5, + anomalyModelFeatureCount = 100, + runOrder = temporal, + n_trees = 100, + max_depth = -5 +)) + +# anomalyModelFeatures is empty +expect_error(SpectronauttoMSstatsFormat( + spectronaut_raw, + annotation = annotation, + calculateAnomalyScores = TRUE, + anomalyModelFeatures = c(), + anomalyModelFeatureTemporal = c("mean_decrease", + "mean_increase", + "dispersion_increase"), + removeMissingFeatures = 0.5, + anomalyModelFeatureCount = 100, + runOrder = temporal, + n_trees = 100, + max_depth = "auto" +)) + +# anomalyModelFeatureTemporal contains unrecognized string +expect_error(SpectronauttoMSstatsFormat( + spectronaut_raw, + annotation = annotation, + calculateAnomalyScores = TRUE, + anomalyModelFeatures =c("FG.ShapeQualityScore (MS2)", + "FG.ShapeQualityScore (MS1)", + "EG.ApexRT"), + anomalyModelFeatureTemporal = c("string", + "mean_increase", + "dispersion_increase"), + removeMissingFeatures = 0.5, + anomalyModelFeatureCount = 100, + runOrder = temporal, + n_trees = 100, + max_depth = "auto" +)) + +# anomalyModelFeatureTemporal contains duplicate feature temporal +# expect_error(SpectronauttoMSstatsFormat( +# spectronaut_raw, +# annotation = annotation, +# calculateAnomalyScores = TRUE, +# anomalyModelFeatures =c("FG.ShapeQualityScore (MS2)", +# "FG.ShapeQualityScore (MS1)", +# "EG.ApexRT"), +# anomalyModelFeatureTemporal = c("mean_increase", +# "mean_increase", +# "dispersion_increase"), +# removeMissingFeatures = 0.5, +# anomalyModelFeatureCount = 100, +# runOrder = temporal, +# n_trees = 100, +# max_depth = "auto" +# )) + +# anomalyModelFeatureTemporal is empty +expect_error(SpectronauttoMSstatsFormat( + spectronaut_raw, + annotation = annotation, + calculateAnomalyScores = TRUE, + anomalyModelFeatures =c("FG.ShapeQualityScore (MS2)", + "FG.ShapeQualityScore (MS1)", + "EG.ApexRT"), + anomalyModelFeatureTemporal = c(), + removeMissingFeatures = 0.5, + anomalyModelFeatureCount = 100, + runOrder = temporal, + n_trees = 100, + max_depth = "auto" +)) + +# FAIL removeMissingFeatures is a percentage above 1 +expect_error(SpectronauttoMSstatsFormat( + spectronaut_raw, + annotation = annotation, + calculateAnomalyScores = TRUE, + anomalyModelFeatures =c("FG.ShapeQualityScore (MS2)", + "FG.ShapeQualityScore (MS1)", + "EG.ApexRT"), + anomalyModelFeatureTemporal = c("mean_decrease", + "mean_increase", + "dispersion_increase"), + removeMissingFeatures = 1.5, + anomalyModelFeatureCount = 100, + runOrder = temporal, + n_trees = 100, + max_depth = "auto" +)) + +# FAIL anomalyModelFeatureCount is not an integer +expect_error(SpectronauttoMSstatsFormat( + spectronaut_raw, + annotation = annotation, + calculateAnomalyScores = TRUE, + anomalyModelFeatures =c("FG.ShapeQualityScore (MS2)", + "FG.ShapeQualityScore (MS1)", + "EG.ApexRT"), + anomalyModelFeatureTemporal = c("mean_decrease", + "mean_increase", + "dispersion_increase"), + removeMissingFeatures = 0.5, + anomalyModelFeatureCount = 100.5, + runOrder = temporal, + n_trees = 100, + max_depth = "auto" +)) + +# FAIL anomalyModelFeatureCount is a string +expect_error(SpectronauttoMSstatsFormat( + spectronaut_raw, + annotation = annotation, + calculateAnomalyScores = TRUE, + anomalyModelFeatures =c("FG.ShapeQualityScore (MS2)", + "FG.ShapeQualityScore (MS1)", + "EG.ApexRT"), + anomalyModelFeatureTemporal = c("mean_decrease", + "mean_increase", + "dispersion_increase"), + removeMissingFeatures = 0.5, + anomalyModelFeatureCount = "string", + runOrder = temporal, + n_trees = 100, + max_depth = "auto" +)) + +# anomalyModelFeatureCount is a negative number +expect_error(SpectronauttoMSstatsFormat( + spectronaut_raw, + annotation = annotation, + calculateAnomalyScores = TRUE, + anomalyModelFeatures =c("FG.ShapeQualityScore (MS2)", + "FG.ShapeQualityScore (MS1)", + "EG.ApexRT"), + anomalyModelFeatureTemporal = c("mean_decrease", + "mean_increase", + "dispersion_increase"), + removeMissingFeatures = 0.5, + anomalyModelFeatureCount = -5, + runOrder = temporal, + n_trees = 100, + max_depth = "auto" +)) diff --git a/man/MSstatsConvert.Rd b/man/MSstatsConvert.Rd index ab9be1573..387e6ff60 100644 --- a/man/MSstatsConvert.Rd +++ b/man/MSstatsConvert.Rd @@ -1,7 +1,8 @@ % Generated by roxygen2: do not edit by hand % Please edit documentation in R/utils_MSstatsConvert.R -\docType{_PACKAGE} +\docType{package} \name{MSstatsConvert} +\alias{MSstatsConvert-package} \alias{MSstatsConvert} \title{MSstatsConvert: An R Package to Convert Data from Mass Spectrometry Signal Processing Tools to MSstats Format} \description{ @@ -17,3 +18,17 @@ signal processing tools to a format suitable for statistical analysis with the M \code{\link{MSstatsBalancedDesign}} for handling fractions and creating balanced data. } +\author{ +\strong{Maintainer}: Mateusz Staniak \email{mtst@mstaniak.pl} + +Authors: +\itemize{ + \item Devon Kohler \email{kohler.d@northeastern.edu} + \item Anthony Wu \email{wu.anthon@northeastern.edu} + \item Meena Choi \email{mnchoi67@gmail.com} + \item Ting Huang \email{thuang0703@gmail.com} + \item Olga Vitek \email{o.vitek@northeastern.edu} +} + +} +\keyword{internal} diff --git a/man/SpectronauttoMSstatsFormat.Rd b/man/SpectronauttoMSstatsFormat.Rd index 9613465c2..7e93e4868 100644 --- a/man/SpectronauttoMSstatsFormat.Rd +++ b/man/SpectronauttoMSstatsFormat.Rd @@ -57,7 +57,7 @@ We assume to use unique peptide for each protein.} \item{anomalyModelFeatures}{character vector of quality metric column names to be used as features in the anomaly detection model. List must not be empty if calculateAnomalyScores=TRUE.} -\item{anomalyModelFeatureTemporal}{character vector of temporal direction corresponding to columns passed to anomalyModelFeatures. Values must be one of: \code{mean_decrease}, \code{mean_incrase}, \code{dispersion_increase}, or NULL (to perform no temporal feature engineering). Default is empty vector. If calculateAnomalyScores=TRUE, vector must have as many values as anomalyModelFeatures (even if all NULL).} +\item{anomalyModelFeatureTemporal}{character vector of temporal direction corresponding to columns passed to anomalyModelFeatures. Values must be one of: \code{mean_decrease}, \code{mean_increase}, \code{dispersion_increase}, or NULL (to perform no temporal feature engineering). Default is empty vector. If calculateAnomalyScores=TRUE, vector must have as many values as anomalyModelFeatures (even if all NULL).} \item{removeMissingFeatures}{Remove features with missing values in more than this fraction of runs. Default is 0.5. Only used if calculateAnomalyScores=TRUE.} diff --git a/man/dot-MSstatsFormat.Rd b/man/dot-MSstatsFormat.Rd index 784a4de8d..33601830c 100644 --- a/man/dot-MSstatsFormat.Rd +++ b/man/dot-MSstatsFormat.Rd @@ -4,10 +4,12 @@ \alias{.MSstatsFormat} \title{Output format for further analysis by MSstats} \usage{ -.MSstatsFormat(input, anomaly_metrics) +.MSstatsFormat(input, anomaly_metrics = c()) } \arguments{ \item{input}{data.table} + +\item{anomaly_metrics}{character vector of quality metric column names to be used as features in an anomaly detection model} } \value{ object of class MSstatsValidated that inherits from data.frame diff --git a/man/dot-cleanByFeature.Rd b/man/dot-cleanByFeature.Rd index 151ed40d6..31aca239a 100644 --- a/man/dot-cleanByFeature.Rd +++ b/man/dot-cleanByFeature.Rd @@ -4,7 +4,12 @@ \alias{.cleanByFeature} \title{Perform by-feature operations.} \usage{ -.cleanByFeature(input, feature_columns, cleaning_control, anomaly_metrics) +.cleanByFeature( + input, + feature_columns, + cleaning_control, + anomaly_metrics = c() +) } \arguments{ \item{input}{\code{data.table} preprocessed by one of the cleanRaw* functions.} @@ -13,6 +18,9 @@ \item{cleaning_control}{named list of two or three elements. See the documentation for \code{MSstatsImport} for details.} + +\item{anomaly_metrics}{character vector of quality metric column names to be +used as features in an anomaly detection model.} } \value{ \code{data.table} diff --git a/man/dot-makeBalancedDesign.Rd b/man/dot-makeBalancedDesign.Rd index b02f31c0e..fc91a6a32 100644 --- a/man/dot-makeBalancedDesign.Rd +++ b/man/dot-makeBalancedDesign.Rd @@ -4,12 +4,15 @@ \alias{.makeBalancedDesign} \title{Fill missing rows to create balanced design} \usage{ -.makeBalancedDesign(input, fill_missing, anomaly_metrics) +.makeBalancedDesign(input, fill_missing, anomaly_metrics = c()) } \arguments{ \item{input}{output of \code{MSstatsPreprocess}} -\item{fill_missing}{if TRUE, missing Intensities values will be added to data +\item{fill_missing}{if TRUE, missing Intensities values will be added to data} + +\item{anomaly_metrics}{character vector of quality metric column names to be +used as features in an anomaly detection model. and marked as NA} } \value{ diff --git a/man/dot-summarizeMultipleMeasurements.Rd b/man/dot-summarizeMultipleMeasurements.Rd index 99f346de4..3ffd104b6 100644 --- a/man/dot-summarizeMultipleMeasurements.Rd +++ b/man/dot-summarizeMultipleMeasurements.Rd @@ -17,6 +17,9 @@ \item{aggregator}{function that will be used to aggregate duplicated values.} \item{feature_columns}{chr, vector of names of columns that define features.} + +\item{anomaly_metrics}{character vector of quality metric column names +to be used as features in an anomaly detection model.} } \value{ \code{data.table} diff --git a/man/dot-validateMSstatsConverterParameters.Rd b/man/dot-validateMSstatsConverterParameters.Rd new file mode 100644 index 000000000..66c88bb9f --- /dev/null +++ b/man/dot-validateMSstatsConverterParameters.Rd @@ -0,0 +1,92 @@ +% Generated by roxygen2: do not edit by hand +% Please edit documentation in R/utils_checks.R +\name{.validateMSstatsConverterParameters} +\alias{.validateMSstatsConverterParameters} +\title{Generic parameter validation for all MSstats converters} +\usage{ +.validateMSstatsConverterParameters( + input, + annotation = NULL, + intensity = NULL, + excludedFromQuantificationFilter = NULL, + filter_with_Qvalue = FALSE, + qvalue_cutoff = 0.01, + useUniquePeptide = TRUE, + removeFewMeasurements = TRUE, + removeProtein_with1Feature = FALSE, + summaryforMultipleRows = max, + calculateAnomalyScores = FALSE, + anomalyModelFeatures = c(), + anomalyModelFeatureTemporal = c(), + removeMissingFeatures = 0.5, + anomalyModelFeatureCount = 100, + runOrder = NULL, + n_trees = 100, + max_depth = "auto", + numberOfCores = 1, + use_log_file = TRUE, + append = FALSE, + verbose = TRUE, + log_file_path = NULL, + converter_name = "MSstats converter", + ... +) +} +\arguments{ +\item{input}{input data - required for all converters} + +\item{annotation}{annotation data - required for all converters} + +\item{intensity}{intensity type - common parameter} + +\item{excludedFromQuantificationFilter}{filter setting - converter specific} + +\item{filter_with_Qvalue}{Q-value filter setting - common parameter} + +\item{qvalue_cutoff}{Q-value cutoff - common parameter} + +\item{useUniquePeptide}{unique peptide setting - common parameter} + +\item{removeFewMeasurements}{remove few measurements setting - common parameter} + +\item{removeProtein_with1Feature}{remove single feature proteins setting - common parameter} + +\item{summaryforMultipleRows}{aggregation function - common parameter} + +\item{calculateAnomalyScores}{anomaly detection setting - converter specific} + +\item{anomalyModelFeatures}{anomaly model features - converter specific} + +\item{anomalyModelFeatureTemporal}{temporal features - converter specific} + +\item{removeMissingFeatures}{missing feature threshold - converter specific} + +\item{anomalyModelFeatureCount}{feature count for anomaly model - converter specific} + +\item{runOrder}{run order data - converter specific} + +\item{n_trees}{number of trees - converter specific} + +\item{max_depth}{max tree depth - converter specific} + +\item{numberOfCores}{number of cores - common parameter} + +\item{use_log_file}{logging setting - common parameter} + +\item{append}{append setting - common parameter} + +\item{verbose}{verbose setting - common parameter} + +\item{log_file_path}{log file path - common parameter} + +\item{converter_name}{name of the converter for error messages} + +\item{...}{additional converter-specific parameters} +} +\value{ +NULL (throws error if validation fails) +} +\description{ +Generic parameter validation for all MSstats converters +} +\keyword{internal} diff --git a/src/MSstatsConvert.so b/src/MSstatsConvert.so index d404a4d925e4b3f3cde683a2d1448b208ec918d9..bd6b8c99dcfffb9a1796fe1e5273ec2684507308 100755 GIT binary patch literal 164576 zcmeFa3wTu3)%d;7On{k$dxj){kOZtIAR-D#tdt4y5`woP-mOW%OCVh2qJoG7scj%= z8Np(~mU!vg%v2Nl;_S$Q&z4qGsd~o#hZ`vzmDE`{=>&9=GSEkCrr7o3I2)v@=Yfb 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z11|_1Nl-^XOqOP;7%yE`hRW#$Sw@nKBB)a2LZWg3#AIofit$RQqVf!0q$){95mYI1 zK2bRjVzM+##dsxDQF#V0Qk5j52&xo0m#CZrFHD9utaUWxuncDzV+ zl8hp#W^&5hfiyO@a3dkcAhtwlmWuI8D5dg@L5q8LF}zE2dfTZ<_dz(MAbGfa^Lk2@ zW=VFyko~0&h?#{2(ZMxr4}S^32^Pg%TG}$5=rqd5>Hl1kl%;aK5_Y2U3|=%iNivFH z^)z++4g8&HQ^)dyO|q5R9+A!U_Xzb@LgsyBUu2*{8D@F%KULm&0=HWeCr#X9jW(N_ zsE!MqybE+c8v(1;XxKR2gqdsX12dbPu5WP@SD)6z2Ps^o!AB%yI2u8zOn-v{N=Ha3 z{oM|H1#6x}U3BFKU*w|;FG6PFOUNKmY^U;d^8QEvJ6=45Txsyx4DWfGP=>4x-EX5r z1>GzuQLcZC4(R3T796CJ#y>N=j2k6nb|7w|0m)fS8h7f=d)2m|HY>qAlS1Y_(qfFp zgl;~o!N(=wfzdAtzNw3GGUqTx$a Date: Thu, 19 Jun 2025 10:31:14 -0400 Subject: [PATCH 11/39] fix namespace --- NAMESPACE | 1 + R/MSstatsConvert_core_functions.R | 1 + man/MSstatsAnomalyScores.Rd | 2 -- src/MSstatsConvert.so | Bin 181950 -> 181950 bytes 4 files changed, 2 insertions(+), 2 deletions(-) diff --git a/NAMESPACE b/NAMESPACE index ef2a31c7e..f3327a22d 100644 --- a/NAMESPACE +++ b/NAMESPACE @@ -42,3 +42,4 @@ importFrom(log4r,file_appender) importFrom(methods,new) importFrom(stats,na.omit) importFrom(utils,sessionInfo) +useDynLib(MSstatsConvert, .registration = TRUE) diff --git a/R/MSstatsConvert_core_functions.R b/R/MSstatsConvert_core_functions.R index f0673e051..67c2902c8 100644 --- a/R/MSstatsConvert_core_functions.R +++ b/R/MSstatsConvert_core_functions.R @@ -520,6 +520,7 @@ MSstatsMakeAnnotation = function(input, annotation, ...) { #' @param input data.table preprocessed by the MSstatsBalancedDesign function #' @param quality_metrics #' @param run_order +#' @useDynLib MSstatsConvert, .registration = TRUE #' #' @return data.table #' @export diff --git a/man/MSstatsAnomalyScores.Rd b/man/MSstatsAnomalyScores.Rd index 8046ef404..c6b2c8a15 100644 --- a/man/MSstatsAnomalyScores.Rd +++ b/man/MSstatsAnomalyScores.Rd @@ -16,8 +16,6 @@ MSstatsAnomalyScores( } \arguments{ \item{input}{data.table preprocessed by the MSstatsBalancedDesign function} - -\item{run_order}{} } \value{ data.table diff --git a/src/MSstatsConvert.so b/src/MSstatsConvert.so index 24f9ef0014cd3e73f898ec8d8693ca99842f7b05..d404a4d925e4b3f3cde683a2d1448b208ec918d9 100755 GIT binary patch delta 106 zcmV-w0G0o~jSIew3xKo%Fzo{68@Dp;0j?VY=Nq@;2m<`OAVbOKY}V*7D!`Ct$iWp# zLeU`on-bH%Qhd-e2YHrS|Cj#60w5saETs2Gi7cilr}U~E6N{}U29iNs#_MeSPaJS} Ml_^}eKE(on0fn?Nxc~qF delta 106 zcmV-w0G0o~jSIew3xKo%Fzo{Q7Pm6(0j?VY`WCn12m<`OAZ!X$HX{RmvdwM2u<7$U zSuFJJAzstvR5tkj<^<=Ldzb#i0w5sUYyHWxtD*iCG($!I4XgE#7|_xAomKaQ(GG-F MFVtwaKE(on0n8aSe*gdg From 3704c0c0b7f9bd5fc5af2ee324261403d107154e Mon Sep 17 00:00:00 2001 From: Tony Wu Date: Thu, 19 Jun 2025 10:57:21 -0400 Subject: [PATCH 12/39] fix build by leaving default option for .summarizeMultipleMeasurements --- R/utils_clean_features.R | 2 +- man/dot-summarizeMultipleMeasurements.Rd | 2 +- 2 files changed, 2 insertions(+), 2 deletions(-) diff --git a/R/utils_clean_features.R b/R/utils_clean_features.R index 8786ed5f0..8312731fc 100644 --- a/R/utils_clean_features.R +++ b/R/utils_clean_features.R @@ -90,7 +90,7 @@ #' @return `data.table` #' @keywords internal .summarizeMultipleMeasurements = function(input, aggregator, - feature_columns, anomaly_metrics) { + feature_columns, anomaly_metrics = c()) { Intensity = isZero = NULL info = unique(input[, intersect(colnames(input), diff --git a/man/dot-summarizeMultipleMeasurements.Rd b/man/dot-summarizeMultipleMeasurements.Rd index d1653c329..99f346de4 100644 --- a/man/dot-summarizeMultipleMeasurements.Rd +++ b/man/dot-summarizeMultipleMeasurements.Rd @@ -8,7 +8,7 @@ input, aggregator, feature_columns, - anomaly_metrics + anomaly_metrics = c() ) } \arguments{ From 371535adab9294efa880304da71deddab0951e1b Mon Sep 17 00:00:00 2001 From: devonjkohler Date: Mon, 23 Jun 2025 09:19:33 -0400 Subject: [PATCH 13/39] added logging --- R/RcppExports.R | 2 +- R/converters_SpectronauttoMSstatsFormat.R | 2 ++ R/utils_anomaly_score.R | 16 +++++++++++++--- 3 files changed, 16 insertions(+), 4 deletions(-) diff --git a/R/RcppExports.R b/R/RcppExports.R index 53249132e..93ddc27b2 100644 --- a/R/RcppExports.R +++ b/R/RcppExports.R @@ -2,6 +2,6 @@ # Generator token: 10BE3573-1514-4C36-9D1C-5A225CD40393 calculate_anomaly_score <- function(df, n_trees, max_depth) { - .Call('_MSstatsConvert_calculate_anomaly_score', PACKAGE = 'MSstatsConvert', df, n_trees, max_depth) + .Call(`_MSstatsConvert_calculate_anomaly_score`, df, n_trees, max_depth) } diff --git a/R/converters_SpectronauttoMSstatsFormat.R b/R/converters_SpectronauttoMSstatsFormat.R index 5a0e3b1c0..100b1c2b6 100644 --- a/R/converters_SpectronauttoMSstatsFormat.R +++ b/R/converters_SpectronauttoMSstatsFormat.R @@ -39,6 +39,8 @@ SpectronauttoMSstatsFormat = function( MSstatsConvert::MSstatsLogsSettings(use_log_file, append, verbose, log_file_path) + anomalyModelFeatures = .standardizeColnames(anomalyModelFeatures) + input = MSstatsConvert::MSstatsImport(list(input = input), "MSstats", "Spectronaut", ...) diff --git a/R/utils_anomaly_score.R b/R/utils_anomaly_score.R index 1440700b3..20c26da3e 100644 --- a/R/utils_anomaly_score.R +++ b/R/utils_anomaly_score.R @@ -197,11 +197,21 @@ "quality_metrics"), envir = function_environment) + psm_list = unique(input_data[, get(split_column)]) + num_psm = length(psm_list) + + cat(paste0("Number of PSMs to process: ", num_psm), + sep = "\n", file = "MSstats_anomaly_model_progress.log") + model_results = parallel::parLapply( - cl, unique(input_data[, get(split_column)]), + cl, seq_len(num_psm), function(i){ - - single_psm = input_data[get(split_column) == i, ..quality_metrics] + if (i %% 100 == 0) { + cat("Finished processing an additional 100 PSMs", + sep = "\n", file = "MSstats_anomaly_model_progress.log", append = TRUE) + } + single_psm = input_data[get(split_column) == psm_list[[i]], + ..quality_metrics] if (max_depth == "auto"){ max_depth = round(log2(nrow(single_psm))) From 830df2baebcc120efb139083c47f2292de0a3908 Mon Sep 17 00:00:00 2001 From: devonjkohler Date: Tue, 8 Jul 2025 13:41:20 -0400 Subject: [PATCH 14/39] fragment loss type --- R/clean_Spectronaut.R | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/R/clean_Spectronaut.R b/R/clean_Spectronaut.R index a3f20a2db..17dda1fa7 100644 --- a/R/clean_Spectronaut.R +++ b/R/clean_Spectronaut.R @@ -10,7 +10,7 @@ spec_input = getInputFile(msstats_object, "input") .validateSpectronautInput(spec_input) - spec_input = spec_input[FFrgLossType == "noloss", ] + spec_input[FFrgLossType != "noloss", paste0("F", intensity) := NA] f_charge_col = .findAvailable(c("FCharge", "FFrgZ"), colnames(spec_input)) pg_qval_col = .findAvailable(c("PGQvalue"), colnames(spec_input)) From 6db1141632d34b235108179cbc7a0e5dc087ea27 Mon Sep 17 00:00:00 2001 From: devonjkohler Date: Tue, 8 Jul 2025 14:03:52 -0400 Subject: [PATCH 15/39] revert --- R/clean_Spectronaut.R | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/R/clean_Spectronaut.R b/R/clean_Spectronaut.R index 17dda1fa7..a3f20a2db 100644 --- a/R/clean_Spectronaut.R +++ b/R/clean_Spectronaut.R @@ -10,7 +10,7 @@ spec_input = getInputFile(msstats_object, "input") .validateSpectronautInput(spec_input) - spec_input[FFrgLossType != "noloss", paste0("F", intensity) := NA] + spec_input = spec_input[FFrgLossType == "noloss", ] f_charge_col = .findAvailable(c("FCharge", "FFrgZ"), colnames(spec_input)) pg_qval_col = .findAvailable(c("PGQvalue"), colnames(spec_input)) From d3e3750ffdc1545b856bd5dfbb9e7eb3355f9d6c Mon Sep 17 00:00:00 2001 From: devonjkohler Date: Fri, 11 Jul 2025 12:07:55 -0400 Subject: [PATCH 16/39] documentation for anomaly model --- NAMESPACE | 1 - R/MSstatsConvert_core_functions.R | 33 ++++++++++------- R/clean_Spectronaut.R | 2 + R/converters_SpectronauttoMSstatsFormat.R | 30 ++++++++------- R/utils_annotation.R | 3 +- R/utils_anomaly_score.R | 45 ++++------------------- R/utils_balanced_design.R | 2 +- R/utils_clean_features.R | 2 +- R/utils_filtering.R | 2 +- man/CheckDataHealth.Rd | 13 +++---- man/MSstatsAnomalyScores.Rd | 18 +++++++++ man/MSstatsBalancedDesign.Rd | 2 + man/MSstatsClean.Rd | 4 ++ man/MSstatsPreprocess.Rd | 2 + man/SpectronauttoMSstatsFormat.Rd | 23 ++++++++++-- man/dot-cleanRawSpectronaut.Rd | 4 ++ man/dot-filterByPattern.Rd | 6 +-- man/dot-filterFewMeasurements.Rd | 2 +- man/dot-getFullDesign.Rd | 2 +- man/dot-mergeAnnotation.Rd | 2 +- man/dot-runAnomalyModel.Rd | 18 --------- 21 files changed, 111 insertions(+), 105 deletions(-) delete mode 100644 man/dot-runAnomalyModel.Rd diff --git a/NAMESPACE b/NAMESPACE index f3327a22d..3865ee6be 100644 --- a/NAMESPACE +++ b/NAMESPACE @@ -2,7 +2,6 @@ S3method(as.data.frame,MSstatsValidated) S3method(as.data.table,MSstatsValidated) -export(.runAnomalyModel) export(CheckDataHealth) export(DIANNtoMSstatsFormat) export(DIAUmpiretoMSstatsFormat) diff --git a/R/MSstatsConvert_core_functions.R b/R/MSstatsConvert_core_functions.R index 67c2902c8..8f06973ce 100644 --- a/R/MSstatsConvert_core_functions.R +++ b/R/MSstatsConvert_core_functions.R @@ -322,6 +322,7 @@ setMethod("MSstatsClean", signature = "MSstatsProteinProspectorFiles", #' names defined by the names of this list and values corresponding to its elements #' will be added to the output `data.frame`. #' @param aggregate_isotopic logical. If `TRUE`, isotopic peaks will by summed. +#' @param anomaly_metrics character vector of names of columns with quality metrics. Default is missing and is not required if anomaly model not run. #' @param ... additional parameters to `data.table::fread`. #' #' @return data.table @@ -408,6 +409,7 @@ MSstatsPreprocess = function( #' If "na_to_zero", missing values will be replaced by zeros. #' @param remove_few lgl, if TRUE, features with one or two measurements #' across runs will be removed. +#' @param anomaly_metrics character vector of names of columns with quality metrics #' #' @export #' @return data.frame of class `MSstatsValidated` @@ -518,16 +520,25 @@ MSstatsMakeAnnotation = function(input, annotation, ...) { #' Run Anomaly Model #' #' @param input data.table preprocessed by the MSstatsBalancedDesign function -#' @param quality_metrics -#' @param run_order +#' @param quality_metrics character vector of quality metrics to use in the model +#' @param temporal_direction character vector of same length as quality_metrics indicating temporal feature to create. +#' @param missing_run_count numeric, maximum allowed fraction of missing runs per feature. +#' @param n_feat numeric, maximum number of features per protein to use in the model. +#' @param run_order data.frame with two columns: Run and Order. Order should be numeric and indicate the order of runs. +#' @param n_trees numeric, number of trees to use in the isolation forest model. Default is 100. +#' @param max_depth numeric or "auto", maximum depth of each tree. Default is "auto" which sets depth to log2(N) where N is the number of runs. +#' @param cores numeric, number of cores to use for parallel processing. Default is 1. #' @useDynLib MSstatsConvert, .registration = TRUE #' #' @return data.table #' @export MSstatsAnomalyScores = function(input, quality_metrics, temporal_direction, - run_order, n_trees, max_depth, cores){ + missing_run_count, n_feat, run_order, n_trees, + max_depth, cores){ - input = .prepareSpectronautAnomalyInput(input, quality_metrics, run_order) + input = .prepareSpectronautAnomalyInput(input, quality_metrics, + run_order, n_feat, + missing_run_count) input$PSM = paste0(input$PeptideSequence, input$PrecursorCharge) for (i in seq_along(quality_metrics)){ @@ -559,17 +570,13 @@ MSstatsAnomalyScores = function(input, quality_metrics, temporal_direction, } -#' Takes as input +#' Takes as input the output of the SpectronauttoMSstatsFormat function and calculates various quality metrics to assess the health of the data. Requires Anomaly Detection model to be fit. +#' +#' @param input MSstats input which is the output of Spectronaut converter +#' @return list of two data.tables #' -#' @param input MSstats input which is the output of a converter -#' @return data.table #' @export -CheckDataHealth = function(input, - quality_metrics = c( - "EGApexRT", - "FGShapeQualityScore(MS1)", - "FGShapeQualityScore(MS2)" - )){ +CheckDataHealth = function(input){ input = as.data.table(input) diff --git a/R/clean_Spectronaut.R b/R/clean_Spectronaut.R index a3f20a2db..0eeac5d1f 100644 --- a/R/clean_Spectronaut.R +++ b/R/clean_Spectronaut.R @@ -1,6 +1,8 @@ #' Clean raw Spectronaut output. #' @param msstats_object an object of class `MSstatsSpectronautFiles`. #' @param intensity chr, specifies which column will be used for Intensity. +#' @param calculateAnomalyScores logical, whether to calculate anomaly scores +#' @param anomalyModelFeatures character vector, specifies which columns will be used for anomaly detection model. Can be NULL if calculateAnomalyScores=FALSE. #' @return `data.table` #' @keywords internal .cleanRawSpectronaut = function(msstats_object, intensity, diff --git a/R/converters_SpectronauttoMSstatsFormat.R b/R/converters_SpectronauttoMSstatsFormat.R index 100b1c2b6..6a6add224 100644 --- a/R/converters_SpectronauttoMSstatsFormat.R +++ b/R/converters_SpectronauttoMSstatsFormat.R @@ -4,9 +4,17 @@ #' @param annotation name of 'annotation.txt' data which includes Condition, BioReplicate, Run. If annotation is already complete in Spectronaut, use annotation=NULL (default). It will use the annotation information from input. #' @param intensity 'PeakArea'(default) uses not normalized peak area. 'NormalizedPeakArea' uses peak area normalized by Spectronaut. #' @param excludedFromQuantificationFilter Remove rows with F.ExcludedFromQuantification=TRUE Default is TRUE. -#' @param possibleInterferenceFilter Remove rows with F.PossibleInterference=TRUE Default is TRUE. #' @param filter_with_Qvalue FALSE(default) will not perform any filtering. TRUE will filter out the intensities that have greater than qvalue_cutoff in EG.Qvalue column. Those intensities will be replaced with zero and will be considered as censored missing values for imputation purpose. #' @param qvalue_cutoff Cutoff for EG.Qvalue. default is 0.01. +#' @param calculateAnomalyScores Default is FALSE. If TRUE, will run anomaly detection model and calculate anomaly scores for each feature. Used downstream to weigh measurements in differential analysis. +#' @param anomalyModelFeatures character vector of quality metric column names to be used as features in the anomaly detection model. List must not be empty if calculateAnomalyScores=TRUE. +#' @param anomalyModelFeatureTemporal character vector of temporal direction corresponding to columns passed to anomalyModelFeatures. Values must be one of: `mean_decrease`, `mean_incrase`, `dispersion_increase`, or NULL (to perform no temporal feature engineering). Default is empty vector. If calculateAnomalyScores=TRUE, vector must have as many values as anomalyModelFeatures (even if all NULL). +#' @param removeMissingFeatures Remove features with missing values in more than this fraction of runs. Default is 0.5. Only used if calculateAnomalyScores=TRUE. +#' @param anomalyModelFeatureCount Feature selection for anomaly model. Anomaly detection works on the precursor-level and can be much slower if all features used. We will by default filter to the top-100 highest intensity features. This can be adjusted as necessary. To turn feature-selection off, set this value to a high number (e.g. 10000). Only used if calculateAnomalyScores=TRUE. +#' @param runOrder Temporal order of MS runs. Should be a two column data.table with columns `Run` and `Order`, where `Run` matches the run name output by Spectronaut and `Order` is an integer. Used to engineer the temporal features defined in anomalyModelFeatureTemporal. +#' @param n_trees Number of trees to use in isolation forest when calculateAnomalyScores=TRUE. Default is 100. +#' @param max_depth Max tree depth to use in isolation forest when calculateAnomalyScores=TRUE. Default is "auto" which calculates depth as log2(N) where N is the number of runs. Otherwise must be an integer. +#' @param numberOfCores Number of cores for parallel processing anomaly detection model. When > 1, a logfile named 'MSstats_anomaly_model_progress.log' is created to track progress. Only works for Linux & Mac OS. Default is 1. #' @param ... additional parameters to `data.table::fread`. #' @inheritParams .sharedParametersAmongConverters #' @@ -26,12 +34,13 @@ SpectronauttoMSstatsFormat = function( input, annotation = NULL, intensity = 'PeakArea', excludedFromQuantificationFilter = TRUE, - possibleInterferenceFilter = TRUE, filter_with_Qvalue = FALSE, qvalue_cutoff = 0.01, useUniquePeptide = TRUE, removeFewMeasurements=TRUE, - removeProtein_with1Feature = FALSE, summaryforMultipleRows = max, + removeProtein_with1Feature = FALSE, + summaryforMultipleRows = max, calculateAnomalyScores=FALSE, anomalyModelFeatures=c(), - anomalyModelFeatureTemporal=c(), + anomalyModelFeatureTemporal=c(), removeMissingFeatures=.5, + anomalyModelFeatureCount=100, runOrder=NULL, n_trees=100, max_depth="auto", numberOfCores=1, use_log_file = TRUE, append = FALSE, verbose = TRUE, log_file_path = NULL, ... @@ -65,13 +74,6 @@ SpectronauttoMSstatsFormat = function( fill_value = NA_real_, filter = filter_with_Qvalue, drop_column = TRUE) - # excluded_interference_filter = list( - # col_name = "FPossibleInterference", - # filter_symbols = TRUE, - # behavior = "remove", - # fill_value = NA_real_, - # filter = TRUE, - # drop_column = TRUE) excluded_quant_filter = list( col_name = "FExcludedFromQuantification", filter_symbols = TRUE, @@ -92,8 +94,7 @@ SpectronauttoMSstatsFormat = function( summarize_multiple_psms = summaryforMultipleRows), score_filtering = list(pgq = pq_filter, psm_q = qval_filter), - exact_filtering = list(#interference = excluded_interference_filter, - excluded_quant = excluded_quant_filter), + exact_filtering = list(excluded_quant = excluded_quant_filter), columns_to_fill = list("IsotopeLabelType" = "L"), anomaly_metrics = anomalyModelFeatures) input[, Intensity := ifelse(Intensity == 0, NA, Intensity)] @@ -106,7 +107,8 @@ SpectronauttoMSstatsFormat = function( if (calculateAnomalyScores){ input = MSstatsConvert::MSstatsAnomalyScores( input, anomalyModelFeatures, anomalyModelFeatureTemporal, - runOrder, n_trees, max_depth, numberOfCores) + removeMissingFeatures, anomalyModelFeatureCount, runOrder, n_trees, + max_depth, numberOfCores) } msg_final = paste("** Finished preprocessing. The dataset is ready", diff --git a/R/utils_annotation.R b/R/utils_annotation.R index b7640feb6..46ae0bd88 100644 --- a/R/utils_annotation.R +++ b/R/utils_annotation.R @@ -1,6 +1,7 @@ #' Merge annotation with feature data -#' @param data.table preprocessed by one of the .cleanRaw* functions. +#' @param data.table preprocessed by one of the .cleanRaw functions. #' @param annotation data.table with annotation +#' #' @return data.table #' @keywords internal .mergeAnnotation = function(input, annotation) { diff --git a/R/utils_anomaly_score.R b/R/utils_anomaly_score.R index 20c26da3e..f92790e99 100644 --- a/R/utils_anomaly_score.R +++ b/R/utils_anomaly_score.R @@ -1,8 +1,10 @@ -# Convert data into anomaly +#' Prepare data for anomaly model, including feature engineering +#' @noRd .prepareSpectronautAnomalyInput = function(input, quality_metrics, run_order, - n_feat=100){ + n_feat=100, + missing_run_count=.5){ input = as.data.table(input) input$Fragment = paste(input$PeptideSequence, @@ -14,9 +16,8 @@ # Remove fragments with more than 50% missing runs = length(unique(input$Run)) - remove = input[is.na(Intensity), - .(count = .N / runs), - by = Fragment][count > 0.5, Fragment] + remove = input[is.na(Intensity), .(count = .N / runs), by = Fragment + ][count > missing_run_count, Fragment] input = input[!(Fragment %in% remove)] # Select top N features @@ -59,37 +60,7 @@ return(input) } -.isolationForest = function(input_data, quality_metrics, n_trees, - max_depth, cores=4){ - - - function_environment = environment() - cl = parallel::makeCluster(cores) - - parallel::clusterExport(cl, c( - "train_isolation_forest_cpp", - "as.data.table"), - envir = function_environment) - - model_results = parallel::parLapply( - cl, unique(input_data[, get(split_column)]), - function(i){ - - single_psm = input_data[get(split_column) == i, ..quality_metrics] - forest = train_isolation_forest_cpp( - single_psm, n_trees = n_trees, max_depth = max_depth) - forest$anomaly_score - } - ) - - model_results = unlist(model_results) - input_data$anomaly_scores = model_results - - return(input_data) -} - #' Add moving window features given a quality metric vector -#' #' @noRd .add_features = function(quality_vector){ @@ -151,8 +122,6 @@ #' Calculate dispersion increase #' @noRd .add_dispersion_increase = function(quality_vector){ - - # TODO: Vectorize this dispersion_increase = numeric(length(quality_vector)) v = numeric(length(quality_vector)) v[1] = (sqrt(abs(quality_vector[1]))-0.822)/0.349 @@ -177,7 +146,7 @@ #' @import parallel #' @import Rcpp #' -#' @export +#' @noRd .runAnomalyModel = function(input_data, n_trees, max_depth, diff --git a/R/utils_balanced_design.R b/R/utils_balanced_design.R index 268f76117..81fe1ae8b 100644 --- a/R/utils_balanced_design.R +++ b/R/utils_balanced_design.R @@ -63,7 +63,7 @@ #' @param group_col name of column in `input`. Combination of values of #' `feature_col` and `measurement_col` will be created within each unique value #' of this column -#' @param `feature_column` name of the column that labels features +#' @param `feature_col` name of the column that labels features #' @param `measurement_col` name of a column with measurement labels - Runs in #' label-free case, Channels in TMT case. #' @param is_tmt if TRUE, data will be treated as coming from TMT experiment. diff --git a/R/utils_clean_features.R b/R/utils_clean_features.R index 8312731fc..e98ffe27c 100644 --- a/R/utils_clean_features.R +++ b/R/utils_clean_features.R @@ -43,7 +43,7 @@ #' @param remove_few logical, if TRUE, features that have less than three #' measurements will be removed. If FALSE, only features with all missing runs #' will be removed. -#' @param features_columns chr, vector of names of columns that define features. +#' @param feature_columns chr, vector of names of columns that define features. #' @return data.table #' @keywords internal .filterFewMeasurements = function(input, min_intensity, remove_few, diff --git a/R/utils_filtering.R b/R/utils_filtering.R index b40819aff..4ff1a6081 100644 --- a/R/utils_filtering.R +++ b/R/utils_filtering.R @@ -90,7 +90,7 @@ #' Handle filtering by pattern #' @param input `data.table` preprocessed by one of the .cleanRaw* functions. #' @param col_name chr, name of the column with peptide sequences. -#' @param pattern chr, regular expression - matching peptides will be +#' @param patterns chr, regular expression - matching peptides will be #' removed from the data. #' @param filter lgl, if TRUE, peptides will be actually filtered. #' @param drop lgl, if TRUE, the `column` will be dropped. diff --git a/man/CheckDataHealth.Rd b/man/CheckDataHealth.Rd index 67ac83499..5eb417ff3 100644 --- a/man/CheckDataHealth.Rd +++ b/man/CheckDataHealth.Rd @@ -2,19 +2,16 @@ % Please edit documentation in R/MSstatsConvert_core_functions.R \name{CheckDataHealth} \alias{CheckDataHealth} -\title{Takes as input} +\title{Takes as input the output of the SpectronauttoMSstatsFormat function and calculates various quality metrics to assess the health of the data. Requires Anomaly Detection model to be fit.} \usage{ -CheckDataHealth( - input, - quality_metrics = c("EGApexRT", "FGShapeQualityScore(MS1)", "FGShapeQualityScore(MS2)") -) +CheckDataHealth(input) } \arguments{ -\item{input}{MSstats input which is the output of a converter} +\item{input}{MSstats input which is the output of Spectronaut converter} } \value{ -data.table +list of two data.tables } \description{ -Takes as input +Takes as input the output of the SpectronauttoMSstatsFormat function and calculates various quality metrics to assess the health of the data. Requires Anomaly Detection model to be fit. } diff --git a/man/MSstatsAnomalyScores.Rd b/man/MSstatsAnomalyScores.Rd index c6b2c8a15..bc2b18a3f 100644 --- a/man/MSstatsAnomalyScores.Rd +++ b/man/MSstatsAnomalyScores.Rd @@ -8,6 +8,8 @@ MSstatsAnomalyScores( input, quality_metrics, temporal_direction, + missing_run_count, + n_feat, run_order, n_trees, max_depth, @@ -16,6 +18,22 @@ MSstatsAnomalyScores( } \arguments{ \item{input}{data.table preprocessed by the MSstatsBalancedDesign function} + +\item{quality_metrics}{character vector of quality metrics to use in the model} + +\item{temporal_direction}{character vector of same length as quality_metrics indicating temporal feature to create.} + +\item{missing_run_count}{numeric, maximum allowed fraction of missing runs per feature.} + +\item{n_feat}{numeric, maximum number of features per protein to use in the model.} + +\item{run_order}{data.frame with two columns: Run and Order. Order should be numeric and indicate the order of runs.} + +\item{n_trees}{numeric, number of trees to use in the isolation forest model. Default is 100.} + +\item{max_depth}{numeric or "auto", maximum depth of each tree. Default is "auto" which sets depth to log2(N) where N is the number of runs.} + +\item{cores}{numeric, number of cores to use for parallel processing. Default is 1.} } \value{ data.table diff --git a/man/MSstatsBalancedDesign.Rd b/man/MSstatsBalancedDesign.Rd index 51180bd3a..86897aec3 100644 --- a/man/MSstatsBalancedDesign.Rd +++ b/man/MSstatsBalancedDesign.Rd @@ -35,6 +35,8 @@ If "na_to_zero", missing values will be replaced by zeros.} \item{remove_few}{lgl, if TRUE, features with one or two measurements across runs will be removed.} + +\item{anomaly_metrics}{character vector of names of columns with quality metrics} } \value{ data.frame of class \code{MSstatsValidated} diff --git a/man/MSstatsClean.Rd b/man/MSstatsClean.Rd index 135f2469b..bbac53423 100644 --- a/man/MSstatsClean.Rd +++ b/man/MSstatsClean.Rd @@ -112,6 +112,10 @@ will be treated as corresponding to intensities for different channels.} \item{intensity}{chr, specifies which column will be used for Intensity.} +\item{calculateAnomalyScores}{logical, whether to calculate anomaly scores} + +\item{anomalyModelFeatures}{character vector, specifies which columns will be used for anomaly detection model. Can be NULL if calculateAnomalyScores=FALSE.} + \item{peptide_id_col}{character name of a column that identifies peptides} \item{channels}{character vector of channel labels} diff --git a/man/MSstatsPreprocess.Rd b/man/MSstatsPreprocess.Rd index 7ac505525..82760db0e 100644 --- a/man/MSstatsPreprocess.Rd +++ b/man/MSstatsPreprocess.Rd @@ -58,6 +58,8 @@ will be added to the output \code{data.frame}.} \item{aggregate_isotopic}{logical. If \code{TRUE}, isotopic peaks will by summed.} +\item{anomaly_metrics}{character vector of names of columns with quality metrics. Default is missing and is not required if anomaly model not run.} + \item{...}{additional parameters to \code{data.table::fread}.} } \value{ diff --git a/man/SpectronauttoMSstatsFormat.Rd b/man/SpectronauttoMSstatsFormat.Rd index 0af33aa56..9613465c2 100644 --- a/man/SpectronauttoMSstatsFormat.Rd +++ b/man/SpectronauttoMSstatsFormat.Rd @@ -9,7 +9,6 @@ SpectronauttoMSstatsFormat( annotation = NULL, intensity = "PeakArea", excludedFromQuantificationFilter = TRUE, - possibleInterferenceFilter = TRUE, filter_with_Qvalue = FALSE, qvalue_cutoff = 0.01, useUniquePeptide = TRUE, @@ -19,6 +18,8 @@ SpectronauttoMSstatsFormat( calculateAnomalyScores = FALSE, anomalyModelFeatures = c(), anomalyModelFeatureTemporal = c(), + removeMissingFeatures = 0.5, + anomalyModelFeatureCount = 100, runOrder = NULL, n_trees = 100, max_depth = "auto", @@ -39,8 +40,6 @@ SpectronauttoMSstatsFormat( \item{excludedFromQuantificationFilter}{Remove rows with F.ExcludedFromQuantification=TRUE Default is TRUE.} -\item{possibleInterferenceFilter}{Remove rows with F.PossibleInterference=TRUE Default is TRUE.} - \item{filter_with_Qvalue}{FALSE(default) will not perform any filtering. TRUE will filter out the intensities that have greater than qvalue_cutoff in EG.Qvalue column. Those intensities will be replaced with zero and will be considered as censored missing values for imputation purpose.} \item{qvalue_cutoff}{Cutoff for EG.Qvalue. default is 0.01.} @@ -54,6 +53,24 @@ We assume to use unique peptide for each protein.} \item{summaryforMultipleRows}{max(default) or sum - when there are multiple measurements for certain feature and certain run, use highest or sum of multiple intensities.} +\item{calculateAnomalyScores}{Default is FALSE. If TRUE, will run anomaly detection model and calculate anomaly scores for each feature. Used downstream to weigh measurements in differential analysis.} + +\item{anomalyModelFeatures}{character vector of quality metric column names to be used as features in the anomaly detection model. List must not be empty if calculateAnomalyScores=TRUE.} + +\item{anomalyModelFeatureTemporal}{character vector of temporal direction corresponding to columns passed to anomalyModelFeatures. Values must be one of: \code{mean_decrease}, \code{mean_incrase}, \code{dispersion_increase}, or NULL (to perform no temporal feature engineering). Default is empty vector. If calculateAnomalyScores=TRUE, vector must have as many values as anomalyModelFeatures (even if all NULL).} + +\item{removeMissingFeatures}{Remove features with missing values in more than this fraction of runs. Default is 0.5. Only used if calculateAnomalyScores=TRUE.} + +\item{anomalyModelFeatureCount}{Feature selection for anomaly model. Anomaly detection works on the precursor-level and can be much slower if all features used. We will by default filter to the top-100 highest intensity features. This can be adjusted as necessary. To turn feature-selection off, set this value to a high number (e.g. 10000). Only used if calculateAnomalyScores=TRUE.} + +\item{runOrder}{Temporal order of MS runs. Should be a two column data.table with columns \code{Run} and \code{Order}, where \code{Run} matches the run name output by Spectronaut and \code{Order} is an integer. Used to engineer the temporal features defined in anomalyModelFeatureTemporal.} + +\item{n_trees}{Number of trees to use in isolation forest when calculateAnomalyScores=TRUE. Default is 100.} + +\item{max_depth}{Max tree depth to use in isolation forest when calculateAnomalyScores=TRUE. Default is "auto" which calculates depth as log2(N) where N is the number of runs. Otherwise must be an integer.} + +\item{numberOfCores}{Number of cores for parallel processing anomaly detection model. When > 1, a logfile named 'MSstats_anomaly_model_progress.log' is created to track progress. Only works for Linux & Mac OS. Default is 1.} + \item{use_log_file}{logical. If TRUE, information about data processing will be saved to a file.} diff --git a/man/dot-cleanRawSpectronaut.Rd b/man/dot-cleanRawSpectronaut.Rd index a3faf672e..8ec72cce1 100644 --- a/man/dot-cleanRawSpectronaut.Rd +++ b/man/dot-cleanRawSpectronaut.Rd @@ -15,6 +15,10 @@ \item{msstats_object}{an object of class \code{MSstatsSpectronautFiles}.} \item{intensity}{chr, specifies which column will be used for Intensity.} + +\item{calculateAnomalyScores}{logical, whether to calculate anomaly scores} + +\item{anomalyModelFeatures}{character vector, specifies which columns will be used for anomaly detection model. Can be NULL if calculateAnomalyScores=FALSE.} } \value{ \code{data.table} diff --git a/man/dot-filterByPattern.Rd b/man/dot-filterByPattern.Rd index f6a38eeef..89b0f5e05 100644 --- a/man/dot-filterByPattern.Rd +++ b/man/dot-filterByPattern.Rd @@ -11,12 +11,12 @@ \item{col_name}{chr, name of the column with peptide sequences.} +\item{patterns}{chr, regular expression - matching peptides will be +removed from the data.} + \item{filter}{lgl, if TRUE, peptides will be actually filtered.} \item{drop}{lgl, if TRUE, the \code{column} will be dropped.} - -\item{pattern}{chr, regular expression - matching peptides will be -removed from the data.} } \value{ data.table diff --git a/man/dot-filterFewMeasurements.Rd b/man/dot-filterFewMeasurements.Rd index 4a2d3f7f6..5ca2bb686 100644 --- a/man/dot-filterFewMeasurements.Rd +++ b/man/dot-filterFewMeasurements.Rd @@ -20,7 +20,7 @@ measurements will be removed. If FALSE, only features with all missing runs will be removed.} -\item{features_columns}{chr, vector of names of columns that define features.} +\item{feature_columns}{chr, vector of names of columns that define features.} } \value{ data.table diff --git a/man/dot-getFullDesign.Rd b/man/dot-getFullDesign.Rd index c1b154b41..a9f4ecbfc 100644 --- a/man/dot-getFullDesign.Rd +++ b/man/dot-getFullDesign.Rd @@ -15,7 +15,7 @@ of this column} \item{is_tmt}{if TRUE, data will be treated as coming from TMT experiment.} -\item{`feature_column`}{name of the column that labels features} +\item{`feature_col`}{name of the column that labels features} \item{`measurement_col`}{name of a column with measurement labels - Runs in label-free case, Channels in TMT case.} diff --git a/man/dot-mergeAnnotation.Rd b/man/dot-mergeAnnotation.Rd index f5f3764dc..34349de77 100644 --- a/man/dot-mergeAnnotation.Rd +++ b/man/dot-mergeAnnotation.Rd @@ -9,7 +9,7 @@ \arguments{ \item{annotation}{data.table with annotation} -\item{data.table}{preprocessed by one of the .cleanRaw* functions.} +\item{data.table}{preprocessed by one of the .cleanRaw functions.} } \value{ data.table diff --git a/man/dot-runAnomalyModel.Rd b/man/dot-runAnomalyModel.Rd deleted file mode 100644 index 590dd5e11..000000000 --- a/man/dot-runAnomalyModel.Rd +++ /dev/null @@ -1,18 +0,0 @@ -% Generated by roxygen2: do not edit by hand -% Please edit documentation in R/utils_anomaly_score.R -\name{.runAnomalyModel} -\alias{.runAnomalyModel} -\title{Train isolation forest model in parallel} -\usage{ -.runAnomalyModel( - input_data, - n_trees, - max_depth, - cores, - split_column, - quality_metrics -) -} -\description{ -Train isolation forest model in parallel -} From 845bd24c98674ff2c5bf992d0e341b9e09512f93 Mon Sep 17 00:00:00 2001 From: devonjkohler Date: Sun, 13 Apr 2025 14:41:35 -0400 Subject: [PATCH 17/39] updated for anomaly score input --- R/utils_balanced_design.R | 2 +- R/utils_dt_operations.R | 2 +- 2 files changed, 2 insertions(+), 2 deletions(-) diff --git a/R/utils_balanced_design.R b/R/utils_balanced_design.R index 4a1176e63..ca43d7dec 100644 --- a/R/utils_balanced_design.R +++ b/R/utils_balanced_design.R @@ -37,7 +37,7 @@ all_possibilities, unique(input[, annotation_cols, with = FALSE]), all.x = TRUE, by = unique(c("Run", measurement_col))) - intensities = intersect(c(intensity_ids, "Intensity", "isZero"), + intensities = intersect(c(intensity_ids, "Intensity", "AnomalyScores", "isZero"), colnames(input)) input = merge(all_possibilities, unique(input[, intensities, with = FALSE]), diff --git a/R/utils_dt_operations.R b/R/utils_dt_operations.R index 096ef5650..e6089f9ec 100644 --- a/R/utils_dt_operations.R +++ b/R/utils_dt_operations.R @@ -118,7 +118,7 @@ "ProteinName", "PeptideSequence", "PeptideModifiedSequence", "PrecursorCharge", "FragmentIon", "ProductCharge", "IsotopeLabelType", "Condition", "BioReplicate", "Run", "TechReplicate", "StandardType", - "Fraction", "DetectionQValue", "Intensity" + "Fraction", "DetectionQValue", "Intensity", "AnomalyScores" ) standard_columns_tmt = c("ProteinName", "PeptideSequence", "PrecursorCharge", From 6ad87bc34def3df58e0e8885740e874dbbe5d6fb Mon Sep 17 00:00:00 2001 From: devonjkohler Date: Tue, 29 Apr 2025 13:42:46 -0400 Subject: [PATCH 18/39] Spectronaut Anomaly Model --- DESCRIPTION | 10 +- NAMESPACE | 5 + R/MSstatsConvert_core_functions.R | 51 ++++- R/RcppExports.R | 7 + R/clean_Spectronaut.R | 23 +- R/converters_SpectronauttoMSstatsFormat.R | 53 ++++- R/utils_anomly_score.R | 204 ++++++++++++++++++ R/utils_balanced_design.R | 13 +- R/utils_classes.R | 4 +- R/utils_clean_features.R | 25 ++- R/utils_dt_operations.R | 4 +- man/MSstatsAnomalyScores.Rd | 19 ++ man/MSstatsBalancedDesign.Rd | 3 +- man/MSstatsClean.Rd | 7 +- man/MSstatsPreprocess.Rd | 1 + man/SpectronauttoMSstatsFormat.Rd | 10 + man/dot-MSstatsFormat.Rd | 2 +- man/dot-cleanByFeature.Rd | 2 +- man/dot-cleanRawSpectronaut.Rd | 7 +- man/dot-makeBalancedDesign.Rd | 2 +- man/dot-runAnomalyModel.Rd | 18 ++ man/dot-selectMSstatsColumns.Rd | 2 +- man/dot-summarizeMultipleMeasurements.Rd | 7 +- src/MSstatsConvert.so | Bin 0 -> 197006 bytes src/Makevars | 2 + src/Makevars.win | 2 + src/RcppExports.cpp | 35 ++++ src/RcppExports.o | Bin 0 -> 907296 bytes src/isolation_forest.cpp | 243 ++++++++++++++++++++++ src/isolation_forest.o | Bin 0 -> 1813184 bytes 30 files changed, 712 insertions(+), 49 deletions(-) create mode 100644 R/RcppExports.R create mode 100644 R/utils_anomly_score.R create mode 100644 man/MSstatsAnomalyScores.Rd create mode 100644 man/dot-runAnomalyModel.Rd create mode 100755 src/MSstatsConvert.so create mode 100644 src/Makevars create mode 100644 src/Makevars.win create mode 100644 src/RcppExports.cpp create mode 100644 src/RcppExports.o create mode 100644 src/isolation_forest.cpp create mode 100644 src/isolation_forest.o diff --git a/DESCRIPTION b/DESCRIPTION index a18e60bd4..9b6423aa0 100644 --- a/DESCRIPTION +++ b/DESCRIPTION @@ -24,13 +24,15 @@ Imports: methods, checkmate, utils, - stringi + stringi, + Rcpp Suggests: tinytest, covr, knitr, - rmarkdown, - arrow + arrow, + rmarkdown +LinkingTo: Rcpp Collate: 'clean_ProteinProspector.R' 'clean_Metamorpheus.R' @@ -46,6 +48,7 @@ Collate: 'clean_MaxQuant.R' 'clean_DIAUmpire.R' 'MSstatsConvert_core_functions.R' + 'RcppExports.R' 'converters_DIANNtoMSstatsFormat.R' 'converters_DIAUmpiretoMSstatsFormat.R' 'converters_FragPipetoMSstatsFormat.R' @@ -60,6 +63,7 @@ Collate: 'converters_SpectronauttoMSstatsFormat.R' 'utils_MSstatsConvert.R' 'utils_annotation.R' + 'utils_anomly_score.R' 'utils_balanced_design.R' 'utils_checks.R' 'utils_classes.R' diff --git a/NAMESPACE b/NAMESPACE index 50f4a0a3b..72b499d67 100644 --- a/NAMESPACE +++ b/NAMESPACE @@ -2,9 +2,11 @@ S3method(as.data.frame,MSstatsValidated) S3method(as.data.table,MSstatsValidated) +export(.runAnomalyModel) export(DIANNtoMSstatsFormat) export(DIAUmpiretoMSstatsFormat) export(FragPipetoMSstatsFormat) +export(MSstatsAnomalyScores) export(MSstatsBalancedDesign) export(MSstatsClean) export(MSstatsImport) @@ -25,7 +27,9 @@ export(getDataType) export(getInputFile) exportMethods(getDataType) exportMethods(getInputFile) +import(Rcpp) import(data.table) +import(parallel) importFrom(data.table,as.data.table) importFrom(data.table,fread) importFrom(data.table,melt) @@ -37,3 +41,4 @@ importFrom(log4r,file_appender) importFrom(methods,new) importFrom(stats,na.omit) importFrom(utils,sessionInfo) +useDynLib(MSstatsConvert, .registration=TRUE) diff --git a/R/MSstatsConvert_core_functions.R b/R/MSstatsConvert_core_functions.R index 0b6c03c85..c380a6b17 100644 --- a/R/MSstatsConvert_core_functions.R +++ b/R/MSstatsConvert_core_functions.R @@ -363,7 +363,7 @@ MSstatsPreprocess = function( summarize_multiple_psms = max), score_filtering = list(), exact_filtering = list(), pattern_filtering = list(), columns_to_fill = list(), - aggregate_isotopic = FALSE, ... + aggregate_isotopic = FALSE, anomaly_metrics = c(), ... ) { .checkMSstatsParams(input, annotation, feature_columns, remove_shared_peptides, @@ -380,8 +380,10 @@ MSstatsPreprocess = function( input = .handleIsotopicPeaks(input, aggregate_isotopic) input = .filterFewMeasurements(input, 1, FALSE) input = .handleSharedPeptides(input, remove_shared_peptides) - input = .cleanByFeature(input, feature_columns, feature_cleaning) - input = .handleSingleFeaturePerProtein(input, remove_single_feature_proteins) + input = .cleanByFeature(input, feature_columns, + feature_cleaning, anomaly_metrics) + input = .handleSingleFeaturePerProtein(input, + remove_single_feature_proteins) input = .mergeAnnotation(input, annotation) .fillValues(input, columns_to_fill) .adjustIntensities(input) @@ -422,7 +424,7 @@ MSstatsPreprocess = function( #' MSstatsBalancedDesign = function(input, feature_columns, fill_incomplete = TRUE, handle_fractions = TRUE, fix_missing = NULL, - remove_few = TRUE) { + remove_few = TRUE, anomaly_metrics = c()) { feature = NULL input[, feature := do.call(".combine", .SD), .SDcols = feature_columns] @@ -435,7 +437,7 @@ MSstatsBalancedDesign = function(input, feature_columns, fill_incomplete = TRUE, getOption("MSstatsLog")("INFO", msg_fractions) getOption("MSstatsMsg")("INFO", msg_fractions) } - input = .makeBalancedDesign(input, fill_incomplete) + input = .makeBalancedDesign(input, fill_incomplete, anomaly_metrics) msg_balanced = paste("** Updated quantification data to make balanced design.", "Missing values are marked by NA") getOption("MSstatsLog")("INFO", msg_balanced) @@ -445,7 +447,7 @@ MSstatsBalancedDesign = function(input, feature_columns, fill_incomplete = TRUE, with = FALSE] getOption("MSstatsLog")("INFO", "\n") - .MSstatsFormat(input) + .MSstatsFormat(input, anomaly_metrics) } @@ -512,3 +514,40 @@ MSstatsMakeAnnotation = function(input, annotation, ...) { getOption("MSstatsMsg")("INFO", msg) annotation } + +#' Run Anomaly Model +#' +#' @param input data.table preprocessed by the MSstatsBalancedDesign function +#' @param quality_metrics +#' @param run_order +#' +#' @return data.table +#' @export +MSstatsAnomalyScores = function(input, quality_metrics, run_order, + cores){ + + input = .prepareSpectronautAnomalyInput(input, quality_metrics, run_order) + input$PSM = paste0(input$PeptideSequence, input$PrecursorCharge) + + input = .runAnomalyModel(input, + n_trees=100, + max_depth=12, + cores=cores, + split_column="PSM", + quality_metrics=c( + "EGApexRT", + "EGApexRT.mean_increase", + "FGShapeQualityScore(MS1)", + "FGShapeQualityScore(MS1).mean_decrease", + "FGShapeQualityScore(MS2)", + "FGShapeQualityScore(MS2).mean_decrease")) + + input = input[, c("Run", "ProteinName", "PeptideSequence", + "PrecursorCharge", "FragmentIon", + "ProductCharge", "IsotopeLabelType", + "Condition", "BioReplicate", + "Fraction", "Intensity", "AnomalyScores")] + + return(input) + +} \ No newline at end of file diff --git a/R/RcppExports.R b/R/RcppExports.R new file mode 100644 index 000000000..93ddc27b2 --- /dev/null +++ b/R/RcppExports.R @@ -0,0 +1,7 @@ +# Generated by using Rcpp::compileAttributes() -> do not edit by hand +# Generator token: 10BE3573-1514-4C36-9D1C-5A225CD40393 + +calculate_anomaly_score <- function(df, n_trees, max_depth) { + .Call(`_MSstatsConvert_calculate_anomaly_score`, df, n_trees, max_depth) +} + diff --git a/R/clean_Spectronaut.R b/R/clean_Spectronaut.R index 87625c250..a3f20a2db 100644 --- a/R/clean_Spectronaut.R +++ b/R/clean_Spectronaut.R @@ -3,30 +3,35 @@ #' @param intensity chr, specifies which column will be used for Intensity. #' @return `data.table` #' @keywords internal -.cleanRawSpectronaut = function(msstats_object, intensity) { +.cleanRawSpectronaut = function(msstats_object, intensity, + calculateAnomalyScores, + anomalyModelFeatures) { FFrgLossType = FExcludedFromQuantification = NULL spec_input = getInputFile(msstats_object, "input") .validateSpectronautInput(spec_input) spec_input = spec_input[FFrgLossType == "noloss", ] - - if (is.character(spec_input$FExcludedFromQuantification)) { - spec_input = spec_input[FExcludedFromQuantification == "False", ] - } else { - spec_input = spec_input[!(as.logical(FExcludedFromQuantification)), ] - } f_charge_col = .findAvailable(c("FCharge", "FFrgZ"), colnames(spec_input)) pg_qval_col = .findAvailable(c("PGQvalue"), colnames(spec_input)) + interference_col = .findAvailable(c("FPossibleInterference"), + colnames(spec_input)) + exclude_col = .findAvailable(c("FExcludedFromQuantification"), + colnames(spec_input)) cols = c("PGProteinGroups", "EGModifiedSequence", "FGCharge", "FFrgIon", f_charge_col, "RFileName", "RCondition", "RReplicate", - "EGQvalue", pg_qval_col, paste0("F", intensity)) + "EGQvalue", pg_qval_col, interference_col, exclude_col, + paste0("F", intensity)) + if (calculateAnomalyScores){ + cols = c(cols, anomalyModelFeatures) + } cols = intersect(cols, colnames(spec_input)) spec_input = spec_input[, cols, with = FALSE] data.table::setnames( spec_input, c("PGProteinGroups", "EGModifiedSequence", "FGCharge", "FFrgIon", - f_charge_col, "RFileName", paste0("F", intensity), "RCondition", "RReplicate"), + f_charge_col, "RFileName", paste0("F", intensity), + "RCondition", "RReplicate"), c("ProteinName", "PeptideSequence", "PrecursorCharge", "FragmentIon", "ProductCharge", "Run", "Intensity", "Condition", "BioReplicate"), skip_absent = TRUE) diff --git a/R/converters_SpectronauttoMSstatsFormat.R b/R/converters_SpectronauttoMSstatsFormat.R index b74d1482a..b510f6508 100644 --- a/R/converters_SpectronauttoMSstatsFormat.R +++ b/R/converters_SpectronauttoMSstatsFormat.R @@ -3,6 +3,8 @@ #' @param input name of Spectronaut output, which is long-format. ProteinName, PeptideSequence, PrecursorCharge, FragmentIon, ProductCharge, IsotopeLabelType, Condition, BioReplicate, Run, Intensity, F.ExcludedFromQuantification are required. Rows with F.ExcludedFromQuantification=True will be removed. #' @param annotation name of 'annotation.txt' data which includes Condition, BioReplicate, Run. If annotation is already complete in Spectronaut, use annotation=NULL (default). It will use the annotation information from input. #' @param intensity 'PeakArea'(default) uses not normalized peak area. 'NormalizedPeakArea' uses peak area normalized by Spectronaut. +#' @param excludedFromQuantificationFilter Remove rows with F.ExcludedFromQuantification=TRUE Default is TRUE. +#' @param possibleInterferenceFilter Remove rows with F.PossibleInterference=TRUE Default is TRUE. #' @param filter_with_Qvalue FALSE(default) will not perform any filtering. TRUE will filter out the intensities that have greater than qvalue_cutoff in EG.Qvalue column. Those intensities will be replaced with zero and will be considered as censored missing values for imputation purpose. #' @param qvalue_cutoff Cutoff for EG.Qvalue. default is 0.01. #' @param ... additional parameters to `data.table::fread`. @@ -22,18 +24,26 @@ #' head(spectronaut_imported) #' SpectronauttoMSstatsFormat = function( - input, annotation = NULL, intensity = 'PeakArea', filter_with_Qvalue = FALSE, - qvalue_cutoff = 0.01, useUniquePeptide = TRUE, removeFewMeasurements=TRUE, + input, annotation = NULL, intensity = 'PeakArea', + excludedFromQuantificationFilter = TRUE, + possibleInterferenceFilter = TRUE, + filter_with_Qvalue = FALSE, qvalue_cutoff = 0.01, + useUniquePeptide = TRUE, removeFewMeasurements=TRUE, removeProtein_with1Feature = FALSE, summaryforMultipleRows = max, - use_log_file = TRUE, append = FALSE, verbose = TRUE, log_file_path = NULL, - ... + calculateAnomalyScores=FALSE, anomalyModelFeatures=c(), + runOrder=NULL, numberOfCores=1, + use_log_file = TRUE, append = FALSE, verbose = TRUE, + log_file_path = NULL, ... ) { MSstatsConvert::MSstatsLogsSettings(use_log_file, append, verbose, log_file_path) input = MSstatsConvert::MSstatsImport(list(input = input), "MSstats", "Spectronaut", ...) - input = MSstatsConvert::MSstatsClean(input, intensity = intensity) + + input = MSstatsConvert::MSstatsClean(input, intensity = intensity, + calculateAnomalyScores, + anomalyModelFeatures) annotation = MSstatsConvert::MSstatsMakeAnnotation(input, annotation) pq_filter = list(score_column = "PGQvalue", @@ -52,8 +62,23 @@ SpectronauttoMSstatsFormat = function( fill_value = NA_real_, filter = filter_with_Qvalue, drop_column = TRUE) + # excluded_interference_filter = list( + # col_name = "FPossibleInterference", + # filter_symbols = TRUE, + # behavior = "remove", + # fill_value = NA_real_, + # filter = TRUE, + # drop_column = TRUE) + excluded_quant_filter = list( + col_name = "FExcludedFromQuantification", + filter_symbols = TRUE, + behavior = "fill", + fill_value = NA_real_, + filter = TRUE, + drop_column = TRUE) - feature_columns = c("PeptideSequence", "PrecursorCharge", "FragmentIon", "ProductCharge") + feature_columns = c("PeptideSequence", "PrecursorCharge", + "FragmentIon", "ProductCharge") input = MSstatsConvert::MSstatsPreprocess( input, annotation, @@ -64,11 +89,21 @@ SpectronauttoMSstatsFormat = function( summarize_multiple_psms = summaryforMultipleRows), score_filtering = list(pgq = pq_filter, psm_q = qval_filter), - columns_to_fill = list("IsotopeLabelType" = "L")) + exact_filtering = list(#interference = excluded_interference_filter, + excluded_quant = excluded_quant_filter), + columns_to_fill = list("IsotopeLabelType" = "L"), + anomaly_metrics = anomalyModelFeatures) input[, Intensity := ifelse(Intensity == 0, NA, Intensity)] - input = MSstatsConvert::MSstatsBalancedDesign(input, feature_columns, - remove_few = removeFewMeasurements) + input = MSstatsConvert::MSstatsBalancedDesign( + input, feature_columns, + remove_few = removeFewMeasurements, + anomaly_metrics = anomalyModelFeatures) + + if (calculateAnomalyScores){ + input = MSstatsConvert::MSstatsAnomalyScores( + input, anomalyModelFeatures, runOrder, numberOfCores) + } msg_final = paste("** Finished preprocessing. The dataset is ready", "to be processed by the dataProcess function.") diff --git a/R/utils_anomly_score.R b/R/utils_anomly_score.R new file mode 100644 index 000000000..78b6363e4 --- /dev/null +++ b/R/utils_anomly_score.R @@ -0,0 +1,204 @@ +# Convert data into anomaly +.prepareSpectronautAnomalyInput = function(input, + quality_metrics, + run_order, + n_feat=100){ + input = as.data.table(input) + + input$Fragment = paste(input$PeptideSequence, + input$PrecursorCharge, + input$FragmentIon, + input$ProductCharge, sep="_") + input$PSM = paste(input$PeptideSequence, + input$PrecursorCharge, sep="_") + + # Remove fragments with more than 50% missing + runs = length(unique(input$Run)) + remove = input[is.na(Intensity), + .(count = .N / runs), + by = Fragment][count > 0.5, Fragment] + input = input[!(Fragment %in% remove)] + + # Select top N features + feature_counts = input[ + , .(MeanAbundance = mean(as.numeric(Intensity), na.rm = TRUE)), + by = .(ProteinName, Fragment)] + feature_counts[, feature_rank := frank(-MeanAbundance, ties.method = "min"), + by = ProteinName] + feature_counts = feature_counts[feature_rank <= n_feat, + .(ProteinName, Fragment)] + + input = input[feature_counts, on = .(ProteinName, Fragment)] + + # Model at PSM level + input = merge(input, run_order, by="Run", + all.x=TRUE, all.y=FALSE) + cols=c("ProteinName", "PSM", "Run", "Order", quality_metrics) + feature_data = unique( + input[, ..cols]) + setorder(feature_data, PSM, Order) + + # Scale quality metrics + feature_data[, (quality_metrics) := lapply( + .SD, function(x) as.numeric(scale(x))), + by = PSM, .SDcols = quality_metrics] + + # Apply add_features to each metric (avoids for loop) + feature_data = feature_data[, { + feature_list = lapply(.SD, .add_features) # Apply add_features to each column + feature_data = do.call(cbind, feature_list) # Combine results + feature_data[, Order := Order] # Ensure order is returned for join + feature_data + }, by = PSM, .SDcols = quality_metrics] + + # Add metrics back to df + input = merge(input, feature_data, + all.x=TRUE, all.y=FALSE, + by=c("PSM", "Order")) + + return(input) +} + +.isolationForest = function(input_data, quality_metrics, n_trees, + max_depth, cores=4){ + + + function_environment = environment() + cl = parallel::makeCluster(cores) + + parallel::clusterExport(cl, c( + "train_isolation_forest_cpp", + "as.data.table"), + envir = function_environment) + + model_results = parallel::parLapply( + cl, unique(input_data[, get(split_column)]), + function(i){ + + single_psm = input_data[get(split_column) == i, ..quality_metrics] + forest = train_isolation_forest_cpp( + single_psm, n_trees = n_trees, max_depth = max_depth) + forest$anomaly_score + } + ) + + model_results = unlist(model_results) + input_data$anomaly_scores = model_results + + return(input_data) +} + +#' Add moving window features given a quality metric vector +#' +#' @noRd +.add_features = function(quality_vector){ + + mean_increase = .add_mean_increase(quality_vector) + mean_decrease = .add_mean_decrease(quality_vector) + dispersion_increase = .add_dispersion_increase(quality_vector) + + + feature_df = data.table( + "mean_increase"=mean_increase, + "mean_decrease"=mean_decrease, + "dispersion_increase"=dispersion_increase + ) + return(feature_df) +} + +#' Calculate mean increase +#' @noRd +.add_mean_increase = function(quality_vector){ + + mean_increase = numeric(length(quality_vector)) + mean_increase[1] = 0 + d = 0.5 + + for(k in 2:length(quality_vector)) { + # 5 is reference (3 sigma) + if (mean_increase[k] > 5){ + mean_increase[k] = max(0,(quality_vector[k] - d)) + } else { + mean_increase[k] = max(0,(quality_vector[k] - d + mean_increase[k-1])) # positive CuSum + } + } + return(mean_increase) +} + +#' Calculate mean decrease +#' @noRd +.add_mean_decrease = function(quality_vector){ + + mean_decrease = numeric(length(quality_vector)) + mean_decrease[1] = 0 + d = -0.5 + + for(k in 2:length(quality_vector)) { + # 5 is reference (3 sigma) + if (mean_decrease[k]>5){ + mean_decrease[k] <- max(0,(d - quality_vector[k] + 0)) + } else { + mean_decrease[k] <- max(0,(d - quality_vector[k] + mean_decrease[k-1])) # negative CuSum + } + } + return(mean_decrease) +} + +#' Calculate dispersion increase +#' @noRd +.add_dispersion_increase = function(quality_vector){ + + # TODO: Vectorize this + dispersion_increase = numeric(length(quality_vector)) + v = numeric(length(quality_vector)) + v[1] = (sqrt(abs(quality_vector[1]))-0.822)/0.349 + d = 0.5 + for(k in 2:length(quality_vector)) { + + v[k] = (sqrt(abs(quality_vector[k]))-0.822)/0.349 + + if (dispersion_increase[k] > 5){ + dispersion_increase[k] = max(0,(v[k] - d)) + } else { + dispersion_increase[k] = max(0,(v[k] - d + dispersion_increase[k-1])) # CuSum variance + } + } + return(dispersion_increase) +} + +#' Train isolation forest model in parallel +#' @import parallel +#' @import Rcpp +#' +#' @export +.runAnomalyModel = function(input_data, + n_trees, + max_depth, + cores, + split_column, + quality_metrics){ + + function_environment = environment() + cl = parallel::makeCluster(cores) + + parallel::clusterExport(cl, c( + "calculate_anomaly_score", + "as.data.table"), + envir = function_environment) + + model_results = parallel::parLapply( + cl, unique(input_data[, get(split_column)]), + function(i){ + + single_psm = input_data[get(split_column) == i, ..quality_metrics] + forest = calculate_anomaly_score( + single_psm, n_trees, max_depth) + forest$anomaly_score + } + ) + + model_results = unlist(model_results) + input_data$AnomalyScores = model_results + + return(input_data) +} diff --git a/R/utils_balanced_design.R b/R/utils_balanced_design.R index ca43d7dec..268f76117 100644 --- a/R/utils_balanced_design.R +++ b/R/utils_balanced_design.R @@ -4,7 +4,7 @@ #' and marked as NA #' @return data.table #' @keywords internal -.makeBalancedDesign = function(input, fill_missing) { +.makeBalancedDesign = function(input, fill_missing, anomaly_metrics) { feature = NULL is_tmt = is.element("Channel", colnames(input)) @@ -14,9 +14,11 @@ c("ProteinName", "feature", "PeptideSequence", "PSM", "PrecursorCharge", "FragmentIon", "ProductCharge")) annotation_cols = intersect(colnames(input), - c("Run", "Condition", "BioReplicate", "Channel", - "Mixture", "TechRepMixture", "TechReplicate")) - intensity_ids = intersect(c("feature", "Run", "Channel", "IsotopeLabelType", + c("Run", "Condition", "BioReplicate", + "Channel", "Mixture", "TechRepMixture", + "TechReplicate")) + intensity_ids = intersect(c("feature", "Run", + "Channel", "IsotopeLabelType", "Fraction"), colnames(input)) if (is_tmt) { group_col = "Run" @@ -37,7 +39,8 @@ all_possibilities, unique(input[, annotation_cols, with = FALSE]), all.x = TRUE, by = unique(c("Run", measurement_col))) - intensities = intersect(c(intensity_ids, "Intensity", "AnomalyScores", "isZero"), + intensities = intersect(c(intensity_ids, "Intensity", + "isZero", anomaly_metrics), colnames(input)) input = merge(all_possibilities, unique(input[, intensities, with = FALSE]), diff --git a/R/utils_classes.R b/R/utils_classes.R index dafa9178a..2458fd08a 100644 --- a/R/utils_classes.R +++ b/R/utils_classes.R @@ -8,8 +8,8 @@ setOldClass("MSstatsValidated", S4Class = "MSstatsValidated") #' @importFrom methods new #' @return object of class MSstatsValidated that inherits from data.frame #' @keywords internal -.MSstatsFormat = function(input) { - input = .selectMSstatsColumns(input) +.MSstatsFormat = function(input, anomaly_metrics) { + input = .selectMSstatsColumns(input, anomaly_metrics) new("MSstatsValidated", as.data.frame(input)) } diff --git a/R/utils_clean_features.R b/R/utils_clean_features.R index 74a593c36..8786ed5f0 100644 --- a/R/utils_clean_features.R +++ b/R/utils_clean_features.R @@ -5,7 +5,8 @@ #' See the documentation for `MSstatsImport` for details. #' @return `data.table` #' @keywords internal -.cleanByFeature = function(input, feature_columns, cleaning_control) { +.cleanByFeature = function(input, feature_columns, + cleaning_control, anomaly_metrics) { if (is.element("Channel", colnames(input))) { input = .filterFewMeasurements( input, 0, @@ -21,7 +22,8 @@ input = .summarizeMultipleMeasurements( input, cleaning_control[["summarize_multiple_psms"]], - c(feature_columns, "Run")) + c(feature_columns, "Run"), + anomaly_metrics) msg = paste("** Multiple measurements in a feature and a run", "are summarized by summaryforMultipleRows:", summary_str) getOption("MSstatsLog")("INFO", msg) @@ -87,7 +89,8 @@ #' @param feature_columns chr, vector of names of columns that define features. #' @return `data.table` #' @keywords internal -.summarizeMultipleMeasurements = function(input, aggregator, feature_columns) { +.summarizeMultipleMeasurements = function(input, aggregator, + feature_columns, anomaly_metrics) { Intensity = isZero = NULL info = unique(input[, intersect(colnames(input), @@ -96,14 +99,26 @@ "PeptideSequence", "PrecursorCharge", "IsotopeLabelType")), with = FALSE]) - if (is.element("isZero", colnames(input))) { + + if (is.element("isZero", colnames(input)) & length(anomaly_metrics) == 0) { input = input[, list(Intensity = aggregator(Intensity, na.rm = TRUE), isZero = all(isZero | is.na(Intensity)) & !all(is.na(Intensity))), by = feature_columns] + } else if (length(anomaly_metrics) > 0){ + + input[, row_id := .I] + max_per_group = input[, .(max_intensity = max(Intensity, na.rm = TRUE)), + by = feature_columns] + + input = input[max_per_group, + on = c(feature_columns, "Intensity" = "max_intensity"), + nomatch = 0L, mult = "first"] + input[, row_id := NULL] + } else { input = input[, list(Intensity = aggregator(Intensity, na.rm = TRUE)), - by = feature_columns] + by = c(feature_columns)] } merge(input, info, by = intersect(colnames(input), colnames(info)), sort = FALSE) diff --git a/R/utils_dt_operations.R b/R/utils_dt_operations.R index e6089f9ec..1177823e1 100644 --- a/R/utils_dt_operations.R +++ b/R/utils_dt_operations.R @@ -111,14 +111,14 @@ #' @param input data.table #' @return data.table #' @keywords internal -.selectMSstatsColumns = function(input) { +.selectMSstatsColumns = function(input, anomaly_metrics) { Condition = NULL standard_columns = c( "ProteinName", "PeptideSequence", "PeptideModifiedSequence", "PrecursorCharge", "FragmentIon", "ProductCharge", "IsotopeLabelType", "Condition", "BioReplicate", "Run", "TechReplicate", "StandardType", - "Fraction", "DetectionQValue", "Intensity", "AnomalyScores" + "Fraction", "DetectionQValue", "Intensity", anomaly_metrics ) standard_columns_tmt = c("ProteinName", "PeptideSequence", "PrecursorCharge", diff --git a/man/MSstatsAnomalyScores.Rd b/man/MSstatsAnomalyScores.Rd new file mode 100644 index 000000000..a47a2f284 --- /dev/null +++ b/man/MSstatsAnomalyScores.Rd @@ -0,0 +1,19 @@ +% Generated by roxygen2: do not edit by hand +% Please edit documentation in R/MSstatsConvert_core_functions.R +\name{MSstatsAnomalyScores} +\alias{MSstatsAnomalyScores} +\title{Run Anomaly Model} +\usage{ +MSstatsAnomalyScores(input, quality_metrics, run_order, cores) +} +\arguments{ +\item{input}{data.table preprocessed by the MSstatsBalancedDesign function} + +\item{run_order}{} +} +\value{ +data.table +} +\description{ +Run Anomaly Model +} diff --git a/man/MSstatsBalancedDesign.Rd b/man/MSstatsBalancedDesign.Rd index 0163e4ccf..51180bd3a 100644 --- a/man/MSstatsBalancedDesign.Rd +++ b/man/MSstatsBalancedDesign.Rd @@ -10,7 +10,8 @@ MSstatsBalancedDesign( fill_incomplete = TRUE, handle_fractions = TRUE, fix_missing = NULL, - remove_few = TRUE + remove_few = TRUE, + anomaly_metrics = c() ) } \arguments{ diff --git a/man/MSstatsClean.Rd b/man/MSstatsClean.Rd index dbe044786..e87dd59c6 100644 --- a/man/MSstatsClean.Rd +++ b/man/MSstatsClean.Rd @@ -48,7 +48,12 @@ MSstatsClean(msstats_object, ...) \S4method{MSstatsClean}{MSstatsSpectroMineFiles}(msstats_object) -\S4method{MSstatsClean}{MSstatsSpectronautFiles}(msstats_object, intensity) +\S4method{MSstatsClean}{MSstatsSpectronautFiles}( + msstats_object, + intensity, + calculateAnomalyScores, + anomalyModelFeatures +) \S4method{MSstatsClean}{MSstatsPhilosopherFiles}( msstats_object, diff --git a/man/MSstatsPreprocess.Rd b/man/MSstatsPreprocess.Rd index fece6afa3..7ac505525 100644 --- a/man/MSstatsPreprocess.Rd +++ b/man/MSstatsPreprocess.Rd @@ -17,6 +17,7 @@ MSstatsPreprocess( pattern_filtering = list(), columns_to_fill = list(), aggregate_isotopic = FALSE, + anomaly_metrics = c(), ... ) } diff --git a/man/SpectronauttoMSstatsFormat.Rd b/man/SpectronauttoMSstatsFormat.Rd index 57af72d04..5eaf58a6f 100644 --- a/man/SpectronauttoMSstatsFormat.Rd +++ b/man/SpectronauttoMSstatsFormat.Rd @@ -8,12 +8,18 @@ SpectronauttoMSstatsFormat( input, annotation = NULL, intensity = "PeakArea", + excludedFromQuantificationFilter = TRUE, + possibleInterferenceFilter = TRUE, filter_with_Qvalue = FALSE, qvalue_cutoff = 0.01, useUniquePeptide = TRUE, removeFewMeasurements = TRUE, removeProtein_with1Feature = FALSE, summaryforMultipleRows = max, + calculateAnomalyScores = FALSE, + anomalyModelFeatures = c(), + runOrder = NULL, + numberOfCores = 1, use_log_file = TRUE, append = FALSE, verbose = TRUE, @@ -28,6 +34,10 @@ SpectronauttoMSstatsFormat( \item{intensity}{'PeakArea'(default) uses not normalized peak area. 'NormalizedPeakArea' uses peak area normalized by Spectronaut.} +\item{excludedFromQuantificationFilter}{Remove rows with F.ExcludedFromQuantification=TRUE Default is TRUE.} + +\item{possibleInterferenceFilter}{Remove rows with F.PossibleInterference=TRUE Default is TRUE.} + \item{filter_with_Qvalue}{FALSE(default) will not perform any filtering. TRUE will filter out the intensities that have greater than qvalue_cutoff in EG.Qvalue column. Those intensities will be replaced with zero and will be considered as censored missing values for imputation purpose.} \item{qvalue_cutoff}{Cutoff for EG.Qvalue. default is 0.01.} diff --git a/man/dot-MSstatsFormat.Rd b/man/dot-MSstatsFormat.Rd index 8cce81200..784a4de8d 100644 --- a/man/dot-MSstatsFormat.Rd +++ b/man/dot-MSstatsFormat.Rd @@ -4,7 +4,7 @@ \alias{.MSstatsFormat} \title{Output format for further analysis by MSstats} \usage{ -.MSstatsFormat(input) +.MSstatsFormat(input, anomaly_metrics) } \arguments{ \item{input}{data.table} diff --git a/man/dot-cleanByFeature.Rd b/man/dot-cleanByFeature.Rd index bf9f309e5..151ed40d6 100644 --- a/man/dot-cleanByFeature.Rd +++ b/man/dot-cleanByFeature.Rd @@ -4,7 +4,7 @@ \alias{.cleanByFeature} \title{Perform by-feature operations.} \usage{ -.cleanByFeature(input, feature_columns, cleaning_control) +.cleanByFeature(input, feature_columns, cleaning_control, anomaly_metrics) } \arguments{ \item{input}{\code{data.table} preprocessed by one of the cleanRaw* functions.} diff --git a/man/dot-cleanRawSpectronaut.Rd b/man/dot-cleanRawSpectronaut.Rd index 56b94717d..a3faf672e 100644 --- a/man/dot-cleanRawSpectronaut.Rd +++ b/man/dot-cleanRawSpectronaut.Rd @@ -4,7 +4,12 @@ \alias{.cleanRawSpectronaut} \title{Clean raw Spectronaut output.} \usage{ -.cleanRawSpectronaut(msstats_object, intensity) +.cleanRawSpectronaut( + msstats_object, + intensity, + calculateAnomalyScores, + anomalyModelFeatures +) } \arguments{ \item{msstats_object}{an object of class \code{MSstatsSpectronautFiles}.} diff --git a/man/dot-makeBalancedDesign.Rd b/man/dot-makeBalancedDesign.Rd index c79b10f16..b02f31c0e 100644 --- a/man/dot-makeBalancedDesign.Rd +++ b/man/dot-makeBalancedDesign.Rd @@ -4,7 +4,7 @@ \alias{.makeBalancedDesign} \title{Fill missing rows to create balanced design} \usage{ -.makeBalancedDesign(input, fill_missing) +.makeBalancedDesign(input, fill_missing, anomaly_metrics) } \arguments{ \item{input}{output of \code{MSstatsPreprocess}} diff --git a/man/dot-runAnomalyModel.Rd b/man/dot-runAnomalyModel.Rd new file mode 100644 index 000000000..58425c7ad --- /dev/null +++ b/man/dot-runAnomalyModel.Rd @@ -0,0 +1,18 @@ +% Generated by roxygen2: do not edit by hand +% Please edit documentation in R/utils_anomly_score.R +\name{.runAnomalyModel} +\alias{.runAnomalyModel} +\title{Train isolation forest model in parallel} +\usage{ +.runAnomalyModel( + input_data, + n_trees, + max_depth, + cores, + split_column, + quality_metrics +) +} +\description{ +Train isolation forest model in parallel +} diff --git a/man/dot-selectMSstatsColumns.Rd b/man/dot-selectMSstatsColumns.Rd index e8c91ee98..f819626ff 100644 --- a/man/dot-selectMSstatsColumns.Rd +++ b/man/dot-selectMSstatsColumns.Rd @@ -4,7 +4,7 @@ \alias{.selectMSstatsColumns} \title{Select columns for MSstats format} \usage{ -.selectMSstatsColumns(input) +.selectMSstatsColumns(input, anomaly_metrics) } \arguments{ \item{input}{data.table} diff --git a/man/dot-summarizeMultipleMeasurements.Rd b/man/dot-summarizeMultipleMeasurements.Rd index ae24ba701..d1653c329 100644 --- a/man/dot-summarizeMultipleMeasurements.Rd +++ b/man/dot-summarizeMultipleMeasurements.Rd @@ -4,7 +4,12 @@ \alias{.summarizeMultipleMeasurements} \title{Summarize multiple measurements per feature in a single run} \usage{ -.summarizeMultipleMeasurements(input, aggregator, feature_columns) +.summarizeMultipleMeasurements( + input, + aggregator, + feature_columns, + anomaly_metrics +) } \arguments{ \item{input}{\code{data.table} pre-processed by one of the .cleanRaw* functions.} diff --git a/src/MSstatsConvert.so b/src/MSstatsConvert.so new file mode 100755 index 0000000000000000000000000000000000000000..3f622b675b7ee593e3cb815577b9c7aece4d748d GIT binary patch literal 197006 zcmeFad3==B+5dlLChRImLK2peNpLIfvZmTHNz_`k)k3OP`!$n9DvF8_Tq@K|0JVM4 z$_Oq+TV@ip%(Q(#X;=fBW&fpB!b3&+s>pUk<-*LyWmAa;%cfXnrsHjVUWDJ@1NAE2;ax 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$(BLAS_LIBS) $(FLIBS) diff --git a/src/Makevars.win b/src/Makevars.win new file mode 100644 index 000000000..3a7f8ac93 --- /dev/null +++ b/src/Makevars.win @@ -0,0 +1,2 @@ +PKG_CXXFLAGS = $(SHLIB_OPENMP_CXXFLAGS) +PKG_LIBS = $(SHLIB_OPENMP_CXXFLAGS) $(LAPACK_LIBS) $(BLAS_LIBS) $(FLIBS) diff --git a/src/RcppExports.cpp b/src/RcppExports.cpp new file mode 100644 index 000000000..3c3d4924c --- /dev/null +++ b/src/RcppExports.cpp @@ -0,0 +1,35 @@ +// Generated by using Rcpp::compileAttributes() -> do not edit by hand +// Generator token: 10BE3573-1514-4C36-9D1C-5A225CD40393 + +#include + +using namespace Rcpp; + +#ifdef RCPP_USE_GLOBAL_ROSTREAM +Rcpp::Rostream& Rcpp::Rcout = Rcpp::Rcpp_cout_get(); +Rcpp::Rostream& Rcpp::Rcerr = Rcpp::Rcpp_cerr_get(); +#endif + +// calculate_anomaly_score +DataFrame calculate_anomaly_score(DataFrame df, int n_trees, int max_depth); +RcppExport SEXP _MSstatsConvert_calculate_anomaly_score(SEXP dfSEXP, SEXP n_treesSEXP, SEXP max_depthSEXP) { +BEGIN_RCPP + Rcpp::RObject rcpp_result_gen; + Rcpp::RNGScope rcpp_rngScope_gen; + Rcpp::traits::input_parameter< DataFrame >::type df(dfSEXP); + Rcpp::traits::input_parameter< int >::type n_trees(n_treesSEXP); + Rcpp::traits::input_parameter< int >::type max_depth(max_depthSEXP); + rcpp_result_gen = Rcpp::wrap(calculate_anomaly_score(df, n_trees, max_depth)); + return rcpp_result_gen; +END_RCPP +} + +static const R_CallMethodDef CallEntries[] = { + {"_MSstatsConvert_calculate_anomaly_score", (DL_FUNC) &_MSstatsConvert_calculate_anomaly_score, 3}, + {NULL, NULL, 0} +}; + +RcppExport void R_init_MSstatsConvert(DllInfo *dll) { + R_registerRoutines(dll, NULL, CallEntries, NULL, NULL); + R_useDynamicSymbols(dll, FALSE); +} diff --git a/src/RcppExports.o b/src/RcppExports.o new file mode 100644 index 0000000000000000000000000000000000000000..e280655d74e3823404e44a7aa493ca7b8224840f GIT binary patch literal 907296 zcmeFa3w%`7wLiYk%t;6dgg}6VN67@xB0hM9M-X)YQ^iN6kXBo5CqoDj$%`bsik0C} 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