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68 changes: 64 additions & 4 deletions cif_pow.dic
Original file line number Diff line number Diff line change
Expand Up @@ -11901,7 +11901,7 @@ save_PD_PROC_OVERALL
_definition.id PD_PROC_OVERALL
_definition.scope Category
_definition.class Set
_definition.update 2025-04-18
_definition.update 2025-06-19
_description.text
;
This section contains overall information about the diffraction
Expand All @@ -11913,6 +11913,65 @@ save_PD_PROC_OVERALL
_name.object_id PD_PROC_OVERALL
_category_key.name '_pd_proc_overall.diffractogram_id'

loop_
_description_example.case
_description_example.detail
;
_pd_diffractogram.id PATTERN_42

_pd_proc.2theta_range_min 5.00
_pd_proc.2theta_range_max 95.00
_pd_proc.2theta_range_inc 0.02
_pd_proc.number_of_points 4501

loop_
_pd_data.point_id
_pd_proc.intensity_total
_pd_proc.intensity_total_su
1 1234 23
2 1256 24
#...
;
;
The processed diffractogram is in equally-spaced 2θ points, starting
at 5.00° 2θ, going up in steps of 0.02°, with the last data point at
95.00° 2θ. In total, there are 4501 data points.
;
;
_pd_diffractogram.id PATTERN_43
_pd_proc.info_datetime 2042-12-13T02:37:23Z
_pd_proc.info_data_reduction
;
Background removed by spline fitting. Kɑ~2~ removed using
the built-in function. Pattern smoothed by Fourier methods.
Used AnalysisSoftware v15.
;
_pd_proc.info_excluded_regions '30-31° due to quartz impurity.'

loop_
_pd_data.point_id
_pd_meas.2theta_scan
_pd_meas.counts_total
_pd_proc.intensity_net
_pd_proc.ls_weight
1 10.02 1234 36.4 400
2 10.04 1354 35.1 403
# ...
999 29.98 2345 69.2 350
1000 30.00 2369 69.9 0
# ...
;
;
The information here applies to the diffractogram with the id
'PATTERN_43'. The data were processed at 2:37 h GMT on the 13th of
December 2042. The data were modified as described. The data between
30 and 31° 2θ should be ignored, due to an impurity.
AnalysisSoftware v15 was used to carry out the processing.

The as-measured data are given along with the processed intensities.
The excluded region is also given using _pd_proc.ls_weight.
;

save_

save_pd_proc.2theta_range_inc
Expand Down Expand Up @@ -14183,9 +14242,10 @@ save_
disparate loop; they cannot be assigned values independently.

Added examples to PD_CALC_OVERALL, PD_CALIB_INCIDENT_INTENSITY, PD_CHAR,
PD_DIFFRACTOGRAM, PD_MEAS_OVERALL, PD_PEAK, _pd_phase.id, PD_PHASE_MASSS,
PD_PREP, PD_PROC_LS, PD_QPA_CALIB_FACTOR, PD_QPA_INTENSITY_FACTOR,
PD_INSTR, PD_QPA_INTERNAL_STD, PD_SPEC.
PD_DIFFRACTOGRAM, PD_INSTR, PD_MEAS_OVERALL, PD_PEAK, _pd_phase.id,
PD_PHASE_MASSS, PD_PREP, PD_PROC_LS, PD_PROC_OVERALL,
PD_QPA_CALIB_FACTOR, PD_QPA_CALIB_FACTOR, PD_QPA_INTENSITY_FACTOR,
PD_QPA_INTERNAL_STD, PD_SPEC.

Add _pd_peak.overall_id.

Expand Down