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The Capital Region of Denmark - a part of Copenhagen University Hospital
E-pub ahead of print

FluoroMatch 2.0-making automated and comprehensive non-targeted PFAS annotation a reality

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  • Jeremy P Koelmel
  • Paul Stelben
  • Carrie A McDonough
  • David A Dukes
  • Juan J Aristizabal-Henao
  • Sara L Nason
  • Yang Li
  • Sandi Sternberg
  • Elizabeth Lin
  • Manfred Beckmann
  • Antony J Williams
  • John Draper
  • Jasen P Finch
  • Jens K Munk
  • Chris Deigl
  • Emma E Rennie
  • John A Bowden
  • Krystal J Godri Pollitt
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Because of the pervasiveness, persistence, and toxicity of per- and polyfluoroalkyl substances (PFAS), there is growing concern over PFAS contamination, exposures, and health effects. The diversity of potential PFAS is astounding, with nearly 10,000 PFAS catalogued in databases to date (and growing). The ability to detect the thousands of known PFAS, and discover previously uncatalogued PFAS, is necessary to understand the scope of PFAS contamination and to identify appropriate remediation and regulatory solutions. Current non-targeted methods for PFAS analysis require manual curation and are time-consuming, prone to error, and not comprehensive. FluoroMatch Flow 2.0 is the first software to cover all steps of data processing for PFAS discovery in liquid chromatography-high-resolution tandem mass spectrometry samples. These steps include feature detection, feature blank filtering, exact mass matching to catalogued PFAS, mass defect filtering, homologous series detection, retention time pattern analysis, class-based MS/MS screening, fragment screening, and predicted MS/MS from SMILES structures. In addition, a comprehensive confidence level criterion is implemented to help users understand annotation certainty and integrate various layers of evidence to reduce overreporting. Applying the software to aqueous film forming foam analysis, we discovered over one thousand likely PFAS including previously unreported species. Furthermore, we were able to filter out 96% of features which were likely not PFAS. FluoroMatch Flow 2 increased coverage of likely PFAS by over tenfold compared to the previous release. This software will enable researchers to better characterize PFAS in the environment and in biological systems.

Original languageEnglish
JournalAnalytical and Bioanalytical Chemistry
ISSN0016-1152
DOIs
Publication statusE-pub ahead of print - 20 May 2021

Bibliographical note

Publisher Copyright:
© 2021, Springer-Verlag GmbH Germany, part of Springer Nature.

Copyright:
Copyright 2021 Elsevier B.V., All rights reserved.

    Research areas

  • Aqueous film forming foam, Liquid chromatography, Mass spectrometry, Non-targeted analysis, PFAS, Software

ID: 65795240