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Comparison of high-resolution mass spectrometry acquisition methods for the simultaneous quantification and identification of per- and polyfluoroalkyl substances (PFAS)

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Abstract

Simultaneous identification and quantification of per- and polyfluoroalkyl substances (PFAS) were evaluated for three quadrupole time-of-flight mass spectrometry (QTOF) acquisition methods. The acquisition methods investigated were MS-Only, all ion fragmentation (All-Ions), and automated tandem mass spectrometry (Auto-MS/MS). Target analytes were the 25 PFAS of US EPA Method 533 and the acquisition methods were evaluated by analyte response, limit of quantification (LOQ), accuracy, precision, and target-suspect screening identification limit (IL). PFAS LOQs were consistent across acquisition methods, with individual PFAS LOQs within an order of magnitude. The mean and range for MS-Only, All-Ions, and Auto-MS/MS are 1.3 (0.34–5.1), 2.1 (0.49–5.1), and 1.5 (0.20–5.1) pg on column. For fast data processing and tentative identification with lower confidence, MS-Only is recommended; however, this can lead to false-positives. Where high-confidence identification, structural characterisation, and quantification are desired, Auto-MS/MS is recommended; however, cycle time should be considered where many compounds are anticipated to be present. For comprehensive screening workflows and sample archiving, All-Ions is recommended, facilitating both quantification and retrospective analysis. This study validated HRMS acquisition approaches for quantification (based upon precursor data) and exploration of identification workflows for a range of PFAS compounds.

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Acknowledgements

We acknowledge the traditional owners of the land on which this research was conducted. The author acknowledges Trajan Scientific and Medical for supporting and facilitating this work and participating in the ARC Training Centre for Chemical Industries (IC170100020).

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Authors and Affiliations

  1. Australian Laboratory for Emerging Contaminants, School of Chemistry, University of Melbourne, Victoria, 3010, Australia

    Jordan M. Partington, Sahil Rana, Drew Szabo & Bradley O. Clarke

  2. Department of Materials and Environmental Chemistry, Stockholm University, 11418, Stockholm, Sweden

    Drew Szabo

  3. Agilent Technologies Inc, Wilmington, DE, 19808, USA

    Tarun Anumol

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  1. Jordan M. Partington
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JMP: Writing—original draft and editing, methodology, investigation, formal analysis, visualisation. SR: writing—original draft, methodology, investigation, formal analysis. DS: methodology, investigation, formal analysis, writing—review and editing. TA: writing—review and editing, investigation. BOC: project administration, funding acquisition, conceptualisation, supervision, writing—review and editing.

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Correspondence to Bradley O. Clarke.

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T. Anumol is an employee of Agilent Technologies Inc, who supplied some instrumentation into the University of Melbourne laboratory. J. Partington and S. Rana receive scholarship funding from the Australian Government Research Training Program. B. Clarke and D. Szabo declare that they have no conflicts of interest.

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Partington, J.M., Rana, S., Szabo, D. et al. Comparison of high-resolution mass spectrometry acquisition methods for the simultaneous quantification and identification of per- and polyfluoroalkyl substances (PFAS). Anal Bioanal Chem 416, 895–912 (2024). https://doi.org/10.1007/s00216-023-05075-x

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