Simplistic Software for Analyzing Mass Spectra and a Mixed Experimental-Theoretical Database for Identifying Poisonous and Explosive Substances

Abstract

A recent increase in targeted attacks using chemical warfare agents by dictators and authoritarian regimes against politicians, journalists, and other civilians is a major concern. To aid the civil investigators in identifying poisonous substances in such cases, we developed an algorithm and a lightweight and simple-to-use software, $\text{ToxicMassSceptic}$, with a database of 400 electron ionization mass spectra entries, which include many poisonous and explosive agents. The identification relies on a window-based reduction of the experimental spectra and four statistical metrics that are combined into a single metametric. The software also features automatic spectral background removal. Furthermore, we provide the workflow for increasing the size of this database by performing theoretical calculations of mass spectra with a molecular dynamics-based approach. The accuracy of both the theoretical prediction workflow and $\text{ToxicMassSceptic}$ is validated on the experimental spectra. Our results demonstrate that the proposed software package can aid in the preliminary identification of traces of poisonous and explosive substances.