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Title: Part 2: Forensic attribution profiling of Russian VX in food using liquid chromatography-mass spectrometry

Abstract

This work is part two of a three-part series in this issue of a Sweden-United States collaborative effort towards the understanding of the chemical attribution signatures of Russian VX (VR) in synthesized samples and complex food matrices. We describe the sourcing of VR present in food based on chemical analysis of attribution signatures by liquid chromatography-tandem mass spectrometry (LC-MS/MS) combined with multivariate data analysis. Analytical data was acquired from seven different foods spiked with VR batches that were synthesized via six different routes in two separate laboratories. The synthesis products were spiked at a lethal dose into seven food matrices: water, orange juice, apple purée, baby food, pea purée, liquid eggs and hot dog. After acetonitrile sample extraction, the samples were analyzed by LC-MS/MS operated in MRM mode. A multivariate statistical calibration model was built on the chemical attribution profiles from 118 VR spiked food samples. Using the model, an external test-set of the six synthesis routes employed for VR production was correctly identified with no observable major impact of the food matrices to the classification. The overall performance of the statistical models was found to be exceptional (94%) for the test set samples retrospectively classified to their synthesis routes.

Authors:
 [1];  [1];  [1];  [2];  [2];  [2];  [2];  [1];  [1]
  1. Swedish Defence Research Agency, Umeå (Sweden)
  2. Lawrence Livermore National Lab. (LLNL), Livermore, CA (United States). Forensic Science Center
Publication Date:
Research Org.:
Lawrence Livermore National Lab. (LLNL), Livermore, CA (United States); Swedish Defence Research Agency, Umeå (Sweden)
Sponsoring Org.:
USDOE National Nuclear Security Administration (NNSA); Dept. of Homeland Security (DHS) (United States); Swedish Civil Contingencies Agency
OSTI Identifier:
1513146
Alternate Identifier(s):
OSTI ID: 1582909
Report Number(s):
LLNL-JRNL-738475
Journal ID: ISSN 0039-9140; 887639
Grant/Contract Number:  
AC52-07NA27344; HSHQPM-10-X-00014; HSHQPM-11-X-00247; 2014-5170
Resource Type:
Accepted Manuscript
Journal Name:
Talanta
Additional Journal Information:
Journal Volume: 186; Journal ID: ISSN 0039-9140
Publisher:
Elsevier
Country of Publication:
United States
Language:
English
Subject:
37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CHEMISTRY; attribution profile; CWA; Russian-VX; VR; LC/MS

Citation Formats

Jansson, Daniel, Lindström, Susanne Wiklund, Norlin, Rikard, Hok, Saphon, Valdez, Carlos A., Williams, Audrey M., Alcaraz, Armando, Nilsson, Calle, and Åstot, Crister. Part 2: Forensic attribution profiling of Russian VX in food using liquid chromatography-mass spectrometry. United States: N. p., 2018. Web. doi:10.1016/j.talanta.2018.02.103.
Jansson, Daniel, Lindström, Susanne Wiklund, Norlin, Rikard, Hok, Saphon, Valdez, Carlos A., Williams, Audrey M., Alcaraz, Armando, Nilsson, Calle, & Åstot, Crister. Part 2: Forensic attribution profiling of Russian VX in food using liquid chromatography-mass spectrometry. United States. https://doi.org/10.1016/j.talanta.2018.02.103
Jansson, Daniel, Lindström, Susanne Wiklund, Norlin, Rikard, Hok, Saphon, Valdez, Carlos A., Williams, Audrey M., Alcaraz, Armando, Nilsson, Calle, and Åstot, Crister. Sat . "Part 2: Forensic attribution profiling of Russian VX in food using liquid chromatography-mass spectrometry". United States. https://doi.org/10.1016/j.talanta.2018.02.103. https://www.osti.gov/servlets/purl/1513146.
@article{osti_1513146,
title = {Part 2: Forensic attribution profiling of Russian VX in food using liquid chromatography-mass spectrometry},
author = {Jansson, Daniel and Lindström, Susanne Wiklund and Norlin, Rikard and Hok, Saphon and Valdez, Carlos A. and Williams, Audrey M. and Alcaraz, Armando and Nilsson, Calle and Åstot, Crister},
abstractNote = {This work is part two of a three-part series in this issue of a Sweden-United States collaborative effort towards the understanding of the chemical attribution signatures of Russian VX (VR) in synthesized samples and complex food matrices. We describe the sourcing of VR present in food based on chemical analysis of attribution signatures by liquid chromatography-tandem mass spectrometry (LC-MS/MS) combined with multivariate data analysis. Analytical data was acquired from seven different foods spiked with VR batches that were synthesized via six different routes in two separate laboratories. The synthesis products were spiked at a lethal dose into seven food matrices: water, orange juice, apple purée, baby food, pea purée, liquid eggs and hot dog. After acetonitrile sample extraction, the samples were analyzed by LC-MS/MS operated in MRM mode. A multivariate statistical calibration model was built on the chemical attribution profiles from 118 VR spiked food samples. Using the model, an external test-set of the six synthesis routes employed for VR production was correctly identified with no observable major impact of the food matrices to the classification. The overall performance of the statistical models was found to be exceptional (94%) for the test set samples retrospectively classified to their synthesis routes.},
doi = {10.1016/j.talanta.2018.02.103},
journal = {Talanta},
number = ,
volume = 186,
place = {United States},
year = {2018},
month = {3}
}

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Figures / Tables:

Table 1 Table 1: ES+ MS/MS parameters of the final LC/MS/MS method on the Waters Xevo TQ triple quadrupole instrument.
Figures/Tables have been extracted from DOE-funded journal article accepted manuscripts.