MDF-Based Workflow for Non-Targeted Screening for Per- and Polyfluoroalkyl Substances

User Benefits

- A data analysis workflow based on mass defect filtering (MDF) was developed for non-targeted screening for PFAS from DDA data acquired on LCMS-9030. - The workflow was verified with 29 PFAS in a mixed sample. All the 29 PFAS were picked up easily. In addition, 42 unknown PFAS were found in the same sample. - Restricted settings for PFAS were adopted to obtain PFAS formula and an Assign-MOL database search was used to provide tentative identification for unknown PFAS

Introduction

It is estimated that over 4000 per- & polyfluoroalkyl substances (PFAS) have been manufactured and used since 1940s. In recent years, analysis of PFAS in various samples (environmental, consumable products human blood etc.) has become important due to the concerns of public health. LC-MS/MS method has played key roles in targeted screening & quantitation of PFAS specified by the US EPA and other authorities. Due to the large number, great structural diversity, and limited resources in MS/MS library, non-targeted screening and identification of PFAS are highly challenging. LC-HRMS offers the possibility to unknown discovery without prior hypotheses or authentic standards. Recently, many research papers in non-targeted screening for PFAS by high-resolution mass spectrometry were published. This study is a continuous work to further develop and test a non-targeted screening approach established [5, 6] using a mixed sample of 29 PFAS. First, the mass defect filtering (MDF) method was used to screen for all PFAS from DDA data acquired on LCMS-9030. Then, identification of the found PFAS was carried out using an approach described as restricted settings for PFAS to obtain PFAS formula, followed by MS/MS library search and Assig-MOL search in a public database.

March 20, 2024 GMT