Chemical Forensics

Vanninen, Paula; Lignell, Hanna; Heikkinen, Hanna; Kiljunen, Harri; Silva, Oscar S.; Aalto, Sini A.; Kauppila, Tiina J.

doi:10.1007/978-3-030-28285-1_12

21st Century Prometheus 2020

DOI: 10.1007/978-3-030-28285-1_12

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Chemical Forensics

Paula Vanninen

Hanna Lignell

Hanna Heikkinen

et al.

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Cited by 3 publications

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“…Chemical forensics is the science of attributing chemical samples to sources by analyzing their content of specific compounds or establishing links between samples based on similarities in their chemical profiles . It has become important as a tool for the attribution of alleged use of chemical warfare agents (CWA). − The Organization for the Prohibition of Chemical Weapons (OPCW) was recently mandated to attribute the parties responsible for the use of chemical weapons in a recent armed conflict .…”

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confidence: 99%

Route Determination of Sulfur Mustard Using Nontargeted Chemical Attribution Signature Screening

et al. 2021

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Route determination of sulfur mustard was accomplished through comprehensive nontargeted screening of chemical attribution signatures. Sulfur mustard samples prepared via 11 different synthetic routes were analyzed using gas chromatography/high-resolution mass spectrometry. A large number of compounds were detected, and multivariate data analysis of the mass spectrometric results enabled the discovery of route-specific signature profiles. The performance of two supervised machine learning algorithms for retrospective synthetic route attribution, orthogonal partial least squares discriminant analysis (OPLS-DA) and random forest (RF), were compared using external test sets. Complete classification accuracy was achieved for test set samples (2/2 and 9/9) by using classification models to resolve the one-step routes starting from ethylene and the thiodiglycol chlorination methods used in the two-step routes. Retrospective determination of initial thiodiglycol synthesis methods in sulfur mustard samples, following chlorination, was more difficult. Nevertheless, the large number of markers detected using the nontargeted methodology enabled correct assignment of 5/9 test set samples using OPLS-DA and 8/9 using RF. RF was also used to construct an 11-class model with a total classification accuracy of 10/11. The developed methods were further evaluated by classifying sulfur mustard spiked into soil and textile matrix samples. Due to matrix effects and the low spiking level (0.05% w/w), route determination was more challenging in these cases. Nevertheless, acceptable classification performance was achieved during external test set validation: chlorination methods were correctly classified for 12/18 and 11/15 in spiked soil and textile samples, respectively.

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Route Determination of Sulfur Mustard Using Nontargeted Chemical Attribution Signature Screening

et al. 2021

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Chemometrics-assisted analysis of chemical impurity profiles of tabun nerve agent using comprehensive two-dimensional gas chromatography-time-of-flight mass spectrometry

Lu¹,

Zhu²,

Gao³

et al. 2022

Journal of Chromatography A

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Synthetic fentanyls evaluation and characterization by infrared spectroscopy employing in silico methods

Sinhorini

Rodrigues

Leite

et al. 2021

Computational and Theoretical Chemistry

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Chemical Forensics

Cited by 3 publications

References 73 publications

Route Determination of Sulfur Mustard Using Nontargeted Chemical Attribution Signature Screening

Route Determination of Sulfur Mustard Using Nontargeted Chemical Attribution Signature Screening

Chemometrics-assisted analysis of chemical impurity profiles of tabun nerve agent using comprehensive two-dimensional gas chromatography-time-of-flight mass spectrometry

Synthetic fentanyls evaluation and characterization by infrared spectroscopy employing in silico methods

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