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Earth’s Field NMR for Organophosphate Chemical Warfare Agent Detection

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Abstract

Organophosphorus (OP) nerve agents are a group of lethal small molecules. Fieldable detection of nerve agents is an on-going challenge that typically relies on mass spectrometry and infrared spectroscopy but not nuclear magnetic resonance (NMR) spectroscopy because of the portability limitations of superconducting magnets. However, Earth’s field NMR (EFNMR) demonstrates a unique signature space for OP compounds and can be made into a portable detector for OP nerve agents. Here we demonstrate a systematic study to develop the EFNMR signature space of 31 nerve-agent-related OP compounds, including surrogates, simulants, synthetic precursors, decomposition products, pesticides, and threat agents identified by the National Institutes of Health. The EFNMR spectral signatures are a diagnostic fingerprint of the molecular structure, and this study establishes the structure–signature relationships of this relatively unexplored signature space. The results indicate that EFNMR is a powerful analytical capability to distinguish and identify the unique structure of OP compounds, including nerve agents. While aimed at detection of nerve agents, this study also lays the foundations of using EFNMR for detection of any OP compound in the laboratory or in the field.

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Availability of Data and Materials

Data for the J-couplings reported in this article that were used for the simulations of the nerve agent JCS are available upon request from the documentation counter at the OPCW Headquarters building. All other data supporting the findings of this study are available within the paper and its Supplementary Information files. Should any raw data files be needed in another format, they are available from the corresponding author upon reasonable request.

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Acknowledgements

This work is released for publication in accordance with Los Alamos National Laboratory (LANL) LA-UR-22-26916 by Triad National Security, LLC (Los Alamos, NM, USA) operator of the Los Alamos National Laboratory under contract no. 89233218CNA000001 with the U.S. Department of Energy.

Funding

This research was funded by LANL Laboratory Directed Research and Development Projects # 20170048DR, #20210827ER, and # 20210679ECR.

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Author notes

  1. Derrick C. Kaseman

    Present address: Physical and Life Science Directorate, Lawrence Livermore National Laboratory, Livermore, CA, 94550, USA

Authors and Affiliations

  1. Biochemistry and Biotechnology Group, Los Alamos National Laboratory, Los Alamos, NM, 87545, USA

    Derrick C. Kaseman, Marc Alvarez, Rachel Frankle, Jacob L. Yoder & Robert F. Williams

  2. Nuclear Magnetic Resonance Facility, University of California, Davis, Davis, CA, 95616, USA

    Derrick C. Kaseman & Algis V. Urbaitis

  3. Quantum Group, Los Alamos National Laboratory, Los Alamos, NM, 87545, USA

    Per E. Magnelind

  4. Inorganic, Isotope, and Actinide Chemistry Group, Los Alamos National Laboratory, Los Alamos, NM, 87545, USA

    Michael T. Janicke & Aaron Tondreau

  5. Materials Science in Radiation and Dynamics Extremes Group, Los Alamos National Laboratory, Los Alamos, NM, 87545, USA

    Scarlett Widgeon-Paisner

  6. Chemical Diagnostics and Engineering Group, Los Alamos National Laboratory, Los Alamos, NM, 87545, USA

    Rami J. Batrice

  7. Non-Destructive Testing and Evaluation Group, Los Alamos National Laboratory, Los Alamos, NM, 87545, USA

    Michelle A. Espy

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Contributions

DCK: conceptualization, methodology, investigation, formal analysis, writing—original draft, visualization, funding acquisition. PEM: conceptualization, methodology, validation, formal analysis, investigation, writing—review and editing. MTJ: conceptualization, methodology, formal analysis, investigation, writing—review and editing. MA: investigation, AT: formal analysis, investigation, resources. SW: conceptualization, formal analysis, investigation, writing—review and editing. RF: validation, investigation. RJB: methodology, resources, writing—review and editing. JLY: methodology, resources, writing—review and editing. AVU: methodology, resources. ME: conceptualization, investigation, supervision, funding acquisition. RFW: conceptualization, investigation, writing—review and editing, supervision, project administration.

Corresponding author

Correspondence to Derrick C. Kaseman.

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Conflict of Interest

Robert F. Williams, Michelle A. Espy, Derrick C. Kaseman, Jacob Luther Yoder, Per Erik Magnelind, Algis V. Urbaitis, Michael Timothy Janicke, and Scarlett Widgeon Paisner have patent #US11525879B2 issued to Triad National Security LLC.

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Prepared for Applied Magnetic Resonance issue on the occasion of Bernhard Blümich’s 70th birthday.

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Kaseman, D.C., Magnelind, P.E., Janicke, M.T. et al. Earth’s Field NMR for Organophosphate Chemical Warfare Agent Detection. Appl Magn Reson 54, 1297–1320 (2023). https://doi.org/10.1007/s00723-023-01565-4

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