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Source Attribution of the Chemical Warfare Agent Soman Using Position-Specific Isotope Analysis by (2)H NMR Spectroscopy: From Precursor to Degradation Product

[Image: see text] Position-specific isotope analysis (PSIA) by NMR spectroscopy is a technique that provides quantitative isotopic values for every site—a so-called isotopic fingerprint—of a compound of interest. The isotopic fingerprint can be used to link samples with a common origin or to attribu...

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Autores principales: Lindberg, Sandra, Engqvist, Magnus, Mörén, Lina, Åstot, Crister, Norlin, Rikard
Formato: Online Artículo Texto
Lenguaje:English
Publicado: American Chemical Society 2021
Acceso en línea:https://www.ncbi.nlm.nih.gov/pmc/articles/PMC8444188/
https://www.ncbi.nlm.nih.gov/pubmed/34469120
http://dx.doi.org/10.1021/acs.analchem.1c01271
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author Lindberg, Sandra
Engqvist, Magnus
Mörén, Lina
Åstot, Crister
Norlin, Rikard
author_facet Lindberg, Sandra
Engqvist, Magnus
Mörén, Lina
Åstot, Crister
Norlin, Rikard
author_sort Lindberg, Sandra
collection PubMed
description [Image: see text] Position-specific isotope analysis (PSIA) by NMR spectroscopy is a technique that provides quantitative isotopic values for every site—a so-called isotopic fingerprint—of a compound of interest. The isotopic fingerprint can be used to link samples with a common origin or to attribute a synthetic chemical to its precursor source. Despite PSIA by NMR being a powerful tool in chemical forensics, it has not yet been applied on chemical warfare agents (CWAs). In this study, different batches of the CWA Soman were synthesized from three distinctive pinacolyl alcohols (PinOHs). Prior to NMR analysis, the Soman samples were hydrolyzed to the less toxic pinacolyl methylphosphonate (PMP), which is a common degradation product. The PinOHs and PMPs were applied to PSIA by (2)H NMR experiments to measure the isotopic distribution of naturally abundant (2)H within the pinacolyl moiety. By normalizing the (2)H NMR peak areas, we show that the different PinOHs have unique intramolecular isotopic distributions. This normalization method makes the study independent of references and sample concentration. We also demonstrate, for the first time, that the isotopic fingerprint retrieved from PSIA by NMR remains stable during the production and degradation of the CWA. By comparing the intramolecular isotopic profiles of the precursor PinOH with the degradation product PMP, it is possible to attribute them to each other.
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spelling pubmed-84441882021-09-20 Source Attribution of the Chemical Warfare Agent Soman Using Position-Specific Isotope Analysis by (2)H NMR Spectroscopy: From Precursor to Degradation Product Lindberg, Sandra Engqvist, Magnus Mörén, Lina Åstot, Crister Norlin, Rikard Anal Chem [Image: see text] Position-specific isotope analysis (PSIA) by NMR spectroscopy is a technique that provides quantitative isotopic values for every site—a so-called isotopic fingerprint—of a compound of interest. The isotopic fingerprint can be used to link samples with a common origin or to attribute a synthetic chemical to its precursor source. Despite PSIA by NMR being a powerful tool in chemical forensics, it has not yet been applied on chemical warfare agents (CWAs). In this study, different batches of the CWA Soman were synthesized from three distinctive pinacolyl alcohols (PinOHs). Prior to NMR analysis, the Soman samples were hydrolyzed to the less toxic pinacolyl methylphosphonate (PMP), which is a common degradation product. The PinOHs and PMPs were applied to PSIA by (2)H NMR experiments to measure the isotopic distribution of naturally abundant (2)H within the pinacolyl moiety. By normalizing the (2)H NMR peak areas, we show that the different PinOHs have unique intramolecular isotopic distributions. This normalization method makes the study independent of references and sample concentration. We also demonstrate, for the first time, that the isotopic fingerprint retrieved from PSIA by NMR remains stable during the production and degradation of the CWA. By comparing the intramolecular isotopic profiles of the precursor PinOH with the degradation product PMP, it is possible to attribute them to each other. American Chemical Society 2021-09-01 2021-09-14 /pmc/articles/PMC8444188/ /pubmed/34469120 http://dx.doi.org/10.1021/acs.analchem.1c01271 Text en © 2021 The Authors. Published by American Chemical Society https://creativecommons.org/licenses/by/4.0/Permits the broadest form of re-use including for commercial purposes, provided that author attribution and integrity are maintained (https://creativecommons.org/licenses/by/4.0/).
spellingShingle Lindberg, Sandra
Engqvist, Magnus
Mörén, Lina
Åstot, Crister
Norlin, Rikard
Source Attribution of the Chemical Warfare Agent Soman Using Position-Specific Isotope Analysis by (2)H NMR Spectroscopy: From Precursor to Degradation Product
title Source Attribution of the Chemical Warfare Agent Soman Using Position-Specific Isotope Analysis by (2)H NMR Spectroscopy: From Precursor to Degradation Product
title_full Source Attribution of the Chemical Warfare Agent Soman Using Position-Specific Isotope Analysis by (2)H NMR Spectroscopy: From Precursor to Degradation Product
title_fullStr Source Attribution of the Chemical Warfare Agent Soman Using Position-Specific Isotope Analysis by (2)H NMR Spectroscopy: From Precursor to Degradation Product
title_full_unstemmed Source Attribution of the Chemical Warfare Agent Soman Using Position-Specific Isotope Analysis by (2)H NMR Spectroscopy: From Precursor to Degradation Product
title_short Source Attribution of the Chemical Warfare Agent Soman Using Position-Specific Isotope Analysis by (2)H NMR Spectroscopy: From Precursor to Degradation Product
title_sort source attribution of the chemical warfare agent soman using position-specific isotope analysis by (2)h nmr spectroscopy: from precursor to degradation product
url https://www.ncbi.nlm.nih.gov/pmc/articles/PMC8444188/
https://www.ncbi.nlm.nih.gov/pubmed/34469120
http://dx.doi.org/10.1021/acs.analchem.1c01271
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