GNPS - Supplemental for the manuscript

This dataset contains the .raw files (PFAS analyzed in extracts from MSW leachate and foam from agitated leachate). It also contains the first release of the FluoroMatch software. This dataset is associated with the manuscript: "Towards comprehensive PFAS annotation using FluoroMatch Software and Intelligent LC-HRMS/MS Acquisition Methods "

The latest version of the FluoroMatch software can be found at:

innovativeomics.com

Thousands of per- and polyfluoroalkyl substances (PFAS) exist in the environment which pose a potential health hazard. Suspect and non-target screening with liquid chromatography (LC) high-resolution tandem mass spectrometry (HRMS/MS) can be used for comprehensive characterization of PFAS. However, to date, no automated PFAS data analysis software exists to mine these extensive datasets. Therefore, we introduce FluoroMatch, which automates file conversion (vendor neutral), peak picking, blank feature filtering, PFAS annotation based on precursor and fragment masses, and annotation ranking. The software library currently contains ~7,000 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 (specifically iterative exclusion) nearly doubled the number of annotations. Software application is demonstrated by examining partitioning of PFAS into the foam phase of agitated landfill leachate, which may serve as mechanism for removal of PFAS from waste streams. FluoroMatch had wide coverage, returning 27 PFAS annotations for landfill leachate samples, explaining 75% of the all-ion fragmentation CF2 related fragments.

***The license included with this dataset only applies to the .raw files, not to the software.