Journal Article

PUBDB-2025-04943

http://join2-wiki.gsi.de/foswiki/pub/Main/Artwork/join2_logo100x88.png Simplistic Software for Analyzing Mass Spectra and a Mixed Experimental‐Theoretical Database for Identifying Poisonous and Explosive Substances

Tikhonov, D. S. (Corresponding author)CFEL*DESY* ; Kalinin, M. A. ; Maryewski, A. A. ; Avdoshin, A. A. ; Dallakyan, O. ; Vasilev, N. A. ; Eliseev, E. A. ; Koch, M. ; Rybkin, V. V. (Corresponding author) ; Artiukhin, D. G. (Corresponding author)

2025
Wiley New York, NY [u.a.]

This record in other databases:    

Please use a persistent id in citations: doi:10.1002/jcc.70148  doi:10.3204/PUBDB-2025-04943

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, 𝚃𝚘𝚡𝚒𝚌𝙼𝚊𝚜𝚜𝚂𝚌𝚎𝚙𝚝𝚒𝚌, with a database of 400 electronionization mass spectra entries, which include many poisonous and explosive agents. The identification relies on a window-basedreduction of the experimental spectra and four statistical metrics that are combined into a single metametric. The software alsofeatures automatic spectral background removal. Furthermore, we provide the workflow for increasing the size of this databaseby performing theoretical calculations of mass spectra with a molecular dynamics-based approach. The accuracy of both thetheoretical prediction workflow and 𝚃𝚘𝚡𝚒𝚌𝙼𝚊𝚜𝚜𝚂𝚌𝚎𝚙𝚝𝚒𝚌 is validated on the experimental spectra. Our results demonstrate thatthe proposed software package can aid in the preliminary identification of traces of poisonous and explosive substances.

---

Contributing Institute(s):

1. CFEL-Theory (FS-CFEL-3)
2. FS-CFEL-3 (CFEL-DESYT)

Research Program(s):

1. 631 - Matter – Dynamics, Mechanisms and Control (POF4-631) (POF4-631)
2. DFG project G:(GEPRIS)545861628 - Protonengekoppelter Elektronentransfer: Simulationen im großen Maßstab jenseits der Born-Oppenheimer-Näherung (545861628) (545861628)

Experiment(s):

1. No specific instrument

Appears in the scientific report 2025

---

Database coverage:
; ; ; Clarivate Analytics Master Journal List ; Current Contents - Physical, Chemical and Earth Sciences ; DEAL Wiley ; Ebsco Academic Search ; Essential Science Indicators ; IF < 5 ; JCR ; Nationallizenz ; SCOPUS ; Science Citation Index Expanded ; Web of Science Core Collection

---