Determining electron-biomolecule cross sections using data-driven swarm analysis

ORAL

Abstract

Accurate modeling of electron transport through biological media requires the attainment of complete and accurate sets of cross sections for all electron interactions with all relevant biomolecules in the soft-condensed phase. Swarm experiments provide a unique way to assess the self-consistency of such cross section sets. However, when swarm transport measurements are limited in number, the inverse problem of unfolding their underlying cross sections becomes ill-posed. To account for the uncertainty inherent to this "inverse swarm problem", we employ a neural network model that is trained upon sets of cross sections from the LXCat project alongside corresponding transport coefficients found by the numerical solution of Boltzmann's equation. We apply this machine learning approach to measurements from the pulsed-Townsend swarm experiments of de Urquijo and co-workers and subsequently derive plausible neutral dissociation and dissociative electron attachment (DEA) cross sections for the biomolecule analogues tetrahydrofuran (THF) and α-tetrahydrofurfuryl alcohol (THFA).

*The authors gratefully acknowledge the financial support of the Australian Research Council through the Discovery Projects Scheme (Grant #DP180101655). JdeU thanks PAPIIT-UNAM, Project IN118520 for support. G.G. acknowledges support from the Spanish Ministerio de Ciencia, Innovación y Universidades-MICIU (Projects FIS2016-80440 and PID2019-104727RB-C21) and CSIC (Project LINKA 20085).

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Publication: Stokes P W, Cocks D G, Brunger M J and White R D 2020 Plasma Sources Science and Technology 29 055009
Stokes P, Casey M, Cocks D G, de Urquijo J, Garcia G, Brunger M J and White R D 2020 Plasma Sources Science and Technology 29 105008
Stokes P W, Foster S P, Casey M J E, Cocks D G, González-Magaña O, de Urquijo J, García G, Brunger M J and White R D 2021 The Journal of Chemical Physics 154 084306

Presenters

  • Peter Stokes

    • College of Science and Engineering, James Cook University, Australia
    • College of Science and Engineering, James Cook University, Townsville, QLD 4811, Australia

Authors

  • Peter Stokes

    • College of Science and Engineering, James Cook University, Australia
    • College of Science and Engineering, James Cook University, Townsville, QLD 4811, Australia

  • Sean Foster

    • College of Science and Engineering, James Cook University, Townsville, QLD 4811, Australia

  • Madalyn Casey

    • College of Science and Engineering, James Cook University, Townsville, QLD 4811, Australia

  • Daniel Cocks

    • Australian National University
    • Research School of Physics and Engineering, Australian National University, Canberra, ACT 2601, Australia

  • Olmo González-Magaña

    • Universidad Nacional Autónoma de México
    • Instituto de Ciencias Físicas, Universidad Nacional Autónoma de México, 62251, Cuernavaca, Morelos, Mexico

  • Jaime de Urquijo

    • Instituto de Ciencias Físicas, Universidad Nacional Autónoma de México, 62251, Cuernavaca, Morelos, Mexico

  • Gustavo García

    • Instituto de Física Fundamental, CSIC, Serrano 113-bis, 28006 Madrid, Spain

  • Michael Brunger

    • College of Science and Engineering, Flinders University, Australia
    • College of Science and Engineering, Flinders University, Bedford Park, Adelaide, SA 5042, Australia

  • Ronald White

    • College of Science and Engineering, James Cook University, Australia
    • College of Science and Engineering, James Cook University, Townsville, QLD 4811, Australia