ICP-MS Strontium Isotope Data Processor

A professional Python application for processing ICP-MS Strontium isotope data from Thermo Scientific Neptune Plus™ High Resolution Multicollector ICP-MS instruments.

Overview

This software provides a user-friendly graphical interface for:

• Reading and parsing .exp data files from Neptune Plus™ instruments
• Performing background correction and isotope ratio calculations
• Calculating 87Sr/86Sr, 84Sr/86Sr, and 87Rb/86Sr ratios with statistical analysis
• Exporting results to Excel format

Features

• Modern GUI: Clean, intuitive interface with real-time status logging
• Batch Processing: Process multiple .exp files in a single operation
• Background Correction: Configurable background and signal regions
• Statistical Analysis: Automatic calculation of means, standard deviations, and 2σ errors
• Data Export: Save results to Excel format for further analysis
• Error Handling: Comprehensive error checking and user-friendly error messages

Requirements

• Python: 3.7 or higher
• Operating Systems: Windows, Linux, macOS, BSD

Installation

1. Clone or download this repository

2. Install dependencies:

   pip install -r requirements-py3.txt

   Or install manually:

   pip install pandas>=1.3.0 numpy>=1.20.0 openpyxl>=3.0.0

Usage

Running the Application

python main.py

Using the Interface

1. Select Data Folder: Click "Choose Data Folder" and select the directory containing your .exp files

2. Configure Parameters:

   • Background Start/End: Define the range of cycles for background measurement
   • Signal Start/End: Define the range of cycles for signal measurement
   • 86.5 Valuation: Enter the correction factor (default: 0.8853068815)

3. Run Calculation: Click "Run Calculation" to process all .exp files in the selected folder

4. View Results: Results are displayed in the table with the following columns:

   • Sample name
   • 85Rb(v): Rubidium-85 voltage
   • 88Sr(v): Strontium-88 voltage
   • 84Sr/86Sr: Isotope ratio with 2σ error
   • 87Rb/86Sr: Rubidium/Strontium ratio with 2σ error
   • 87Sr/86Sr: Strontium isotope ratio with 2σ error
   • Time: Processing timestamp

5. Save Results: Click "Save Results" to export all results to an Excel file

File Format

The application expects .exp files from Neptune Plus™ instruments with the following structure:

• Header line containing "Cycle"
• Data rows with columns: Cycle, Time, 83Kr, 83.5, 84Sr, 85Rb, 86Sr, 86.5, 87Sr, 88Sr
• End marker: ***

Project Structure

Sr/
├── main.py              # Application entry point
├── gui.py              # Graphical user interface
├── calculation.py      # Strontium isotope calculation engine
├── Napture.py          # Data file reader for .exp files
├── data/              # Sample data files
│   └── Sr-La.exp      # Example data file
├── requirements-py3.txt  # Python dependencies
└── README.md          # This file

Technical Details

Calculation Methods

The software performs the following calculations:

1. Background Correction: Subtracts mean background from signal region
2. Mass Fractionation Correction: Applies beta (β) correction factor
3. Isotope Ratio Calculations:
   • 84Sr/86Sr ratio with Kr interference correction
   • 87Rb/86Sr ratio with mass fractionation correction
   • 87Sr/86Sr ratio with Rb interference correction

Statistical Output

For each ratio, the software calculates:

• Mean: Average value
• SD: Standard deviation
• RSD: Relative standard deviation
• 2SE: 2× standard error
• 2RSE: 2× relative standard error

Dependencies

• pandas: Data manipulation and analysis
• numpy: Numerical computations
• openpyxl: Excel file generation
• tkinter: GUI framework (included with Python)

License

This software is released under the MIT License.

Notes

Note: In the latest version of this software, the Sr and Hf programs are combined in the Isotope software. For more information, please visit Isotope.

Troubleshooting

Common Issues

1. "No .exp files found": Ensure your data folder contains .exp files
2. "Invalid input format": Check that all parameter fields contain valid numbers
3. "File not found": Verify the selected folder path is correct
4. Calculation errors: Check that background and signal ranges are within the data range

Error Messages

• Errors are displayed in the status log with timestamps
• Failed files are marked with "ERROR" in the results table
• Detailed error messages help identify the issue

Contributing

Contributions are welcome! Please ensure code follows the existing style and includes appropriate documentation.

Support

For issues, questions, or feature requests, please refer to the project repository.

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Enjoy processing your ICP-MS data!