SP-TOF-ICP-MS Analysis 'TOFVision'

A Streamlit web application TOFVision for analyzing Time-of-Flight Single Particle Inductively Coupled Plasma Mass Spectrometry (SP-TOF-ICP-MS) data, developed at the Prof. Kevin J. Wilkinson Laboratory, Université de Montréal.

Features

• Single File Analysis

  • Mass distribution analysis
  • Element distribution visualization
  • Heatmap generation

• Multi-File Analysis

  • Batch processing of multiple files
  • Comparative analysis across samples

• Isotopic Ratio Analysis

  • Mole ratio analysis
  • Isotopic ratio calculations
  • Natural abundance comparisons

Installation

1. Ensure you have Python 3.8 or newer installed
2. Clone the repository:

git clone https://github.com/Houssame-EA/TOFVision.git

3. Install required packages:

pip install -r requirements.txt

Usage

1. Start the application:

streamlit run TOFVision.py

2. Access the application through your web browser (typically http://localhost:8501)

3. Choose analysis type:

   • Single File Analysis: Upload and analyze individual SP-TOF-ICP-MS data files (Nu Quant Vitesse and SPCal format)
   • Multi Files Analysis: Process and compare multiple files simultaneously (Nu Quant Vitesse)
   • Isotopic Ratio Analysis: Perform detailed isotopic ratio calculations (Nu Quant Vitesse)

4. Follow the sidebar options to customize your analysis

Data Format

The application accepts the following file formats:

• CSV (.csv)

Data should be structured in the following formats:

• NuQuant format
• SPCal format

Dependencies

• streamlit>=1.28.0
• pandas>=2.0.0
• plotly>=5.18.0
• numpy>=1.24.0
• scikit-learn>=1.3.0
• scipy>=1.10.0
• statsmodels>=0.14.0
• mendeleev>=0.15.0
• openpyxl>=3.1.2

Examples

Contributing

We welcome contributions! Please feel free to submit a Pull Request.

Authors

• H-E Ahabchane
• Amanda Wu

License

This project is licensed under the MIT License - see the LICENSE file for details

Citation

If you use this software in your research, please cite:

Ahabchane, H.-E.; Wu, A.; Wilkinson, K.J. SP-TOF-ICP-MS Analysis 'TOFVision'. 2024. https://github.com/Houssame-EA/TOFVision/tree/main

Université de Montréal, Prof. Kevin J. Wilkinson Laboratory.

Acknowledgments

• Prof. Kevin J. Wilkinson Laboratory
• Département de Chimie
• Université de Montréal

Support

For support, please contact [houssame-eddine.ahabchane@umontreal.ca] or visit our Group website.