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

ABSTRACT: 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.

INSTRUMENT(S): Q Exactive

ORGANISM(S): Na

SUBMITTER: Jeremy Paul Koelmel   John A. Bowden  

PROVIDER: MSV000091594 | MassIVE | Thu Mar 30 11:43:00 BST 2023

REPOSITORIES: MassIVE