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Simplistic Software for Analyzing Mass Spectra and a Mixed Experimental-Theoretical Database for Identifying
Denis S Tikhonov1,2, Mikhail A Kalinin3, Alexander A Maryewski4
1Deutsches Elektronen-Synchrotron DESY, Hamburg, Germany.
Journal of Computational Chemistry
|June 25, 2025
Summary
A new software, ToxicMassSceptic, aids investigators in identifying chemical warfare agents. It uses mass spectra analysis to detect poisonous and explosive substances, enhancing civil defense capabilities.
Area of Science:
- Forensic Chemistry
- Analytical Chemistry
- Computational Chemistry
Background:
- Increasing use of chemical warfare agents in targeted attacks poses a significant threat.
- Need for rapid and reliable identification of toxic substances by civil investigators.
Purpose of the Study:
- To develop a user-friendly software tool for identifying poisonous and explosive agents.
- To create a validated workflow for expanding the substance identification database.
Main Methods:
- Development of the ToxicMassSceptic software with a database of 400 electron ionization mass spectra.
- Implementation of window-based spectral reduction and four statistical metrics for identification.
- Utilizing molecular dynamics for theoretical mass spectra calculations to expand the database.
Main Results:
- ToxicMassSceptic software demonstrated effectiveness in preliminary identification of toxic substances.
- Validated workflow for theoretical prediction of mass spectra enhances database capabilities.
- The combined statistical metrics and spectral analysis provide accurate identification.
Conclusions:
- The ToxicMassSceptic software package is a valuable tool for civil investigators.
- The developed workflow enables the expansion of the mass spectra database for broader agent identification.
- This approach enhances capabilities for detecting chemical threats.
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