Boatman Anna K, Chappel Jessie R, Kirkwood-Donelson Kaylie I, Fleming Jonathon F, Reif David M, Schymanski Emma L, Rager Julia E, Baker Erin S
Department of Chemistry, University of North Carolina at Chapel Hill, Chapel Hill, North Carolina 27514, United States.
Department of Environmental Sciences and Engineering, Gillings School of Global Public Health, University of North Carolina at Chapel Hill, Chapel Hill, North Carolina 27514, United States.
Environ Sci Technol. 2025 Aug 26;59(33):17711-17721. doi: 10.1021/acs.est.5c01354. Epub 2025 Aug 14.
Over the past 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 nontargeted 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.
在过去十年中，全氟和多氟烷基物质（PFAS）对全球的污染已日益明显，因为在世界各地无数基质中都检测到了它们，从消费品到人体血液再到饮用水。随着研究人员开展非靶向分析（NTA）以更全面地了解环境和人体中存在的PFAS，对于已鉴定分子的一致且客观的报告需要明确的指导。自2014年以来，就已存在针对通过高分辨率质谱（HRMS）分析和鉴定的小分子的置信水平；然而，由于报告不一致以及分析方法的持续创新，需要统一当前使用的置信水平并改进其应用指导。在此，我们（i）调查了通过液相色谱（LC）、气相色谱（GC）和/或离子淌度光谱（IMS）与HRMS联用鉴定的PFAS的置信水平报告的当前做法，并且（ii）提出了一个简单、统一的置信水平指导，该指导纳入了PFAS特定属性和IMS碰撞截面（CCS）值。
