Updated Guidance for Communicating PFAS Identification Confidence with Ion Mobility Spectrometry

Boatman, A. K.; Chappel, J. R.; Kirkwood-Donelson, K. I.; Fleming, J. F.; Reif, D. M.; Schymanski, E. L.; Rager, J. R.; Baker, E.

doi:10.1101/2025.01.27.634925

bioRxiv · 10.1101/2025.01.27.634925

Updated Guidance for Communicating PFAS Identification Confidence with Ion Mobility Spectrometry

Boatman, A. K.·Chappel, J. R.·Kirkwood-Donelson, K. I.·Fleming, J. F.·Reif, D. M.·Schymanski, E. L.·Rager, J. R.·Baker, E.

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Abstract

Over the last decade, global contamination from per- and polyfluoroalkyl substances (PFAS) has become apparent due to their detection in countless matrices worldwide, from consumer products to human blood to drinking water. As researchers implement non-targeted analyses (NTA) to more fully understand the PFAS present in the environment and human bodies, clear guidance is needed for consistent and objective reporting of the identified molecules. Confidence levels for small molecules analyzed and identified with high-resolution mass spectrometry (HRMS) have existed since 2014; however, unification of currently-used levels and improved guidance for their application is needed due to inconsistencies in reporting and continuing innovations in analytical methods. Here, we (i) investigate current practices for confidence level reporting of PFAS identified with liquid chromatography (LC), gas chromatography (GC), and/or ion mobility spectrometry (IMS) coupled with HRMS and (ii) propose a simple, unified confidence level guidance that incorporates both PFAS-specific attributes and IMS collision cross section (CCS) values. SynopsisUnified and simplified requirements to guide confidence level assignment in non-targeted PFAS identification efforts with ion mobility spectrometry. Graphical Abstract O_FIG O_LINKSMALLFIG WIDTH=200 HEIGHT=109 SRC="FIGDIR/small/634925v2_ufig1.gif" ALT="Figure 1"> View larger version (23K): org.highwire.dtl.DTLVardef@1b9808dorg.highwire.dtl.DTLVardef@1a6e663org.highwire.dtl.DTLVardef@5f8813org.highwire.dtl.DTLVardef@1dea0d1_HPS_FORMAT_FIGEXP M_FIG For Table of Contents only C_FIG

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Boatman, A. K., Chappel, J. R., Kirkwood-Donelson, K. I., Fleming, J. F., Reif, D. M., Schymanski, E. L., Rager, J. R., Baker, E.. 2025-01-28. Updated Guidance for Communicating PFAS Identification Confidence with Ion Mobility Spectrometry. https://doi.org/10.1101/2025.01.27.634925

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