MassIVE MSV000091594

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PFAS non-targeted Leachate - Thermo, IE, DDA, AIF

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Description

We introduce FluoroMatch, which automates file conversion, chromatographic peak picking, blank feature filtering, PFAS annotation based on precursor and fragment masses, and annotation ranking. The software library currently contains about 7000 PFAS fragmentation patterns based on rules derived from standards and literature, and the software automates a process for users to add additional compounds. The use of intelligent data-acquisition methods (iterative exclusion) nearly doubled the number of annotations. The software application is demonstrated by characterizing PFAS in landfill leachate as well as in leachate foam generated to concentrate the compounds for remediation purposes. FluoroMatch had wide coverage, returning 27 PFAS annotations for landfill leachate samples, explaining 71% of the all-ion fragmentation (CF2)n related fragments. By improving the throughput and coverage of PFAS annotation, FluoroMatch will accelerate the discovery of PFAS posing significant human risk. [doi:10.25345/C5FN1128N] [dataset license: CC0 1.0 Universal (CC0 1.0)]

Keywords: PFAS ; LC-HRMS ; FluoroMatch ; non-targeted ; leachate ; remediation

Contact

Principal Investigators:
(in alphabetical order) 		Jeremy Paul Koelmel, Innovative Omics, United States
John A. Bowden, University of Florida, United States
Submitting User: jeremykoelmel

Publications

Koelmel JP, Paige MK, Aristizabal-Henao JJ, Robey NM, Nason SL, Stelben PJ, Li Y, Kroeger NM, Napolitano MP, Savvaides T, Vasiliou V, Rostkowski P, Garrett TJ, Lin E, Deigl C, Jobst K, Townsend TG, Godri Pollitt KJ, Bowden JA.
Toward Comprehensive Per- and Polyfluoroalkyl Substances Annotation Using FluoroMatch Software and Intelligent High-Resolution Tandem Mass Spectrometry Acquisition.
Anal Chem. 2020 Aug 18;92(16):11186-11194. Epub 2020 Aug 6.

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