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The use of gas chromatography - high resolution mass spectrometry for suspect screening and non-targeted analysis of per- and polyfluoroalkyl substances (PFAS)
Citation:
Newton, S. AND J. Casey. The use of gas chromatography - high resolution mass spectrometry for suspect screening and non-targeted analysis of per- and polyfluoroalkyl substances (PFAS). GC Orbitrap Users Meeting, Online, NC, March 07, 2023. https://doi.org/10.23645/epacomptox.22203511
Impact/Purpose:
The is a overview of our recently published paper on NTA of PFAS using GC-HRMS
Description:
This study is a workflow development for the analysis, identification, and categorization of per- and polyfluoroalkyl substances (PFAS) using gas chromatography-high resolution mass spectrometry (GC-HRMS) with non-targeted analysis (NTA) and suspect screening techniques. The behavior of various PFAS in a GC-HRMS was studied with regards to retention indices, ionization susceptibility, fragmentation patterns, etc. A custom PFAS database was constructed from 141 diverse PFAS. The database contains mass spectra from electron ionization (EI) mode, as well as MS and MS/MS spectra from positive and negative chemical ionization (PCI and NCI, respectively) modes. Common fragments of PFAS were identified across a diverse set of 141 PFAS analyzed. A workflow for suspect screening of PFAS and partially fluorinated products of incomplete combustion/destruction (PICs/PIDs) was developed which utilized both the custom PFAS database and external databases. PFAS and other fluorinated compounds were identified in both a challenge sample (designed to test the identification workflow) and incineration samples suspected to contain PFAS and fluorinated PICs/PIDs. The challenge sample resulted in a 100% true positive rate (TPR) for PFAS which were present in the custom PFAS database. Several fluorinated species were tentatively identified in the incineration samples using the developed workflow.
URLs/Downloads:
DOI: The use of gas chromatography - high resolution mass spectrometry for suspect screening and non-targeted analysis of per- and polyfluoroalkyl substances (PFAS)
PRESENTATION.PDF (PDF, NA pp, 1300.648 KB, about PDF)