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

• Published in: Journal of the American Society for Mass Spectrometry 2021-04, Vol.32 (4), p.840-846
• Main Authors: Nason, Sara L, Koelmel, Jeremy, Zuverza-Mena, Nubia, Stanley, Chelli, Tamez, Carlos, Bowden, John A, Godri Pollitt, Krystal J
• Format: Article
• Language: English
• ISSN: 1044-0305; 1879-1123
• DOI: 10.1021/jasms.0c00261

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.