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Software Comparison for Nontargeted Analysis of PFAS in AFFF-Contaminated Soil

  • Sara L. Nason*
    Sara L. Nason
    Department of Environmental Sciences, Connecticut Agricultural Experiment Station, New Haven, Connecticut 06511, United States
    Department of Analytical Chemistry, Connecticut Agricultural Experiment Station, New Haven, Connecticut 06511, United States
    *Phone: +1 (203) 974-8463. Email: [email protected]
    More by Sara L. Nason
    Orcidhttp://orcid.org/0000-0002-3866-6399
  • , 
  • Jeremy Koelmel
    Jeremy Koelmel
    Department of Environmental Health Sciences, School of Public Health, Yale University, New Haven, Connecticut 06510, United States
    More by Jeremy Koelmel
    Orcidhttp://orcid.org/0000-0001-9985-8901
  • , 
  • Nubia Zuverza-Mena
    Nubia Zuverza-Mena
    Department of Analytical Chemistry, Connecticut Agricultural Experiment Station, New Haven, Connecticut 06511, United States
    More by Nubia Zuverza-Mena
    Orcidhttp://orcid.org/0000-0003-2721-7691
  • , 
  • Chelli Stanley
    Chelli Stanley
    Upland Grassroots, Limestone, Maine 04750, United States
    More by Chelli Stanley
  • , 
  • Carlos Tamez
    Carlos Tamez
    Department of Analytical Chemistry, Connecticut Agricultural Experiment Station, New Haven, Connecticut 06511, United States
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  • , 
  • John A. Bowden
    John A. Bowden
    Center for Environmental and Human Toxicology & Department of Physiological Sciences, College of Veterinary Medicine, University of Florida, Gainesville, Florida 32603, United States
    More by John A. Bowden
    Orcidhttp://orcid.org/0000-0003-3135-4015
  • , and 
  • Krystal J. Godri Pollitt
    Krystal J. Godri Pollitt
    Department of Environmental Health Sciences, School of Public Health, Yale University, New Haven, Connecticut 06510, United States
    More by Krystal J. Godri Pollitt
    Orcidhttp://orcid.org/0000-0001-7332-2228
Cite this: J. Am. Soc. Mass Spectrom. 2021, 32, 4, 840–846
Publication Date (Web):November 23, 2020
https://doi.org/10.1021/jasms.0c00261
Copyright © 2020 American Society for Mass Spectrometry. Published by American Chemical Society. All rights reserved.
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    Abstract

    Abstract Image

    Per- and polyfluoroalkyl substances (PFAS) are an emerging class of toxic environmental contaminants. Over 7500 PFAS exist, but reference standards are available for less than 2% of compounds. Nontargeted analysis using liquid chromatography–high-resolution tandem mass spectrometry is therefore an essential technique for increasing the analytical coverage of PFAS present in environmental samples. However, typical nontargeted data analysis is laborious and has a steep learning curve. Recently, FluoroMatch, a new open source, vendor neutral software, was published specifically for automating data processing for nontargeted analysis of PFAS and generating PFAS libraries. Here, we analyze soil contaminated with PFAS based aqueous film forming foam (AFFF) and compare the results produced by data analysis workflows using FluoroMatch and Compound Discoverer, an established nontargeted analysis program. High-confidence PFAS annotations were nearly identical between the methods, with 27 out of 32 compounds found using both Compound Discoverer and the modular version of FluoroMatch. Twenty-two high-confidence annotations were found using the comprehensive FluoroMatch Flow. The FluoroMatch method was faster and required significantly less manual curation than the Compound Discoverer method. Both platforms produced high-quality data that were useful for assessing PFAS contamination in the soil.

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    The Supporting Information is available free of charge at https://pubs.acs.org/doi/10.1021/jasms.0c00261.

    • Discussion of materials used; list of components in PFAS standard; sampling site details including a sketch of an aerial view, sampling plot format, and burnhouse photograph; sample preparation details; extraction recovery values; instrumental analysis details including full MS scan settings, ddMS2 scan settings, AIF scan settings, source parameters, and LOD and LOQ values; quantitative data analysis method details; Compound Discoverer analysis details including a workflow tree; FluoroMatch analysis details; quantitative results including a table of concentrations and recovery values for solvent spike samples; discussion of AIF based annotations; figure showing chemical structures of annotated PFAS classes; annotated MS2 spectrum; correlation between total quantified PFAS and number of annotations; summary of results provided to community collaborators (PDF)

    • Tables of Compound Discoverer data and FluoroMatch Modular and Flow data (XLSX)

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    Cited By

    This article is cited by 22 publications.

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