Background

The intersection of the topics of high-resolution mass spectrometry (HRMS) and per- and polyfluoroalkyl substances (PFAS) bring together two disparate and complex subjects. Recently non-targeted analysis (NTA) for the discovery of novel PFAS in environmental and biological media has been shown to be valuable in multiple applications. Classical targeted analysis for PFAS using LC-MS/MS, though growing in compound coverage, is still unable to inform a holistic understanding of the PFAS burden in most samples. NTA fills at least a portion of this data gap.

Objectives

Entrance into the study of novel PFAS discovery requires identification techniques such as HRMS (e.g., QTOF and Orbitrap) instrumentation. This requires practical knowledge of best approaches depending on the purpose of the analyses. The utility of HRMS applications for PFAS discovery is unquestioned and will likely play a significant role in many future environmental and human exposure studies.

Methods/Results

PFAS have some characteristics that make them standout from most other chemicals present in samples. Through a series of tell-tale PFAS characteristics (e.g., characteristic mass defect range, homologous series and characteristic fragmentation patterns), and case studies different approaches and remaining challenges are demonstrated.

Impact statement

The identification of novel PFAS via non-targeted analysis using high resolution mass spectrometry is an important and difficult endeavor. This synopsis document will hopefully make current and future efforts on this topic easier to perform for novice and experienced alike. The typical time devoted to NTA PFAS investigations (weeks to months or more) may benefit from these practical steps employed.

中文翻译：

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使用高分辨率质谱法在环境样品中发现新型 PFAS 的实际应用指南

背景

高分辨率质谱 (HRMS) 与全氟烷基物质和多氟烷基物质 (PFAS) 主题的交叉点将两个不同且复杂的主题结合在一起。最近，用于在环境和生物介质中发现新型 PFAS 的非靶向分析 (NTA) 已被证明在多种应用中具有价值。使用 LC-MS/MS 对 PFAS 进行经典的靶向分析，尽管化合物覆盖范围有所增加，但仍然无法全面了解大多数样品中的 PFAS 负担。NTA 至少填补了部分数据空白。

目标

进入新型 PFAS 发现研究需要 HRMS（例如 QTOF 和 Orbitrap）仪器等识别技术。这需要根据分析的目的了解最佳方法的实践知识。HRMS 应用程序对于 PFAS 发现的效用是毫无疑问的，并且可能在许多未来的环境和人类暴露研究中发挥重要作用。

方法/结果

PFAS 具有一些特性，使其从样品中存在的大多数其他化学品中脱颖而出。通过一系列有说服力的 PFAS 特征（例如，特征质量缺陷范围、同源系列和特征碎片模式）和案例研究，展示了不同的方法和剩余的挑战。

影响报告

使用高分辨率质谱进行非靶向分析来鉴定新型 PFAS 是一项重要且困难的工作。本概要文件有望使新手和经验丰富的人更容易执行当前和未来在该主题上的工作。NTA PFAS 调查的典型时间（几周到几个月或更长时间）可能会受益于所采用的这些实际步骤。