FluoroMatch for comprehensive determination of PFAS

The diversity of poly- and perfluoroalkyl substances (PFAS) is astounding, with over 8000 unique chemical structures in the EPA PFAS structural database to date. Most targeted methods only focus on a narrow number of commonly occurring PFAS (less than 30). Therefore, non-targeted methods are needed for comprehensive determination of PFAS. Whereas data-acquisition methods for non-targeted PFAS acquisition are high-throughput and can be setup for routine analysis, data-processing is complex, time consuming (months of hands-on time), and no common consensus is available on best practices. Therefore, we have developed FluoroMatch, which covers all steps of the data-processing workflow, from peak picking to annotation. FluoroMatch accounts for the complex array of information provided by liquid chromatography hi-resolution mass spectrometry: exact mass (mass defect filtering, exact mass library search, homologues series detection), retention time (homologous series detection), and fragmentation patterns (fragment screening, class-based screening, and in-silico fragmentation). Furthermore, we introduce a system for assigning confidence in annotations, for ease of interpretation. We have applied FluoroMatch to leachate, blood, water, waste water, consumer products, and various other samples, and are excited provide this software for you to perform more comprehensive and high-throughput non-targeted PFAS analysis.