Issue 10, 2021

Evaluation, optimization, and application of three independent suspect screening workflows for the characterization of PFASs in water

Abstract

Suspect screening is a valuable tool for characterizing per- and polyfluoroalkyl substances (PFASs) in environmental media. Although a variety of data mining tools have been developed and applied for suspect screening of PFAS, few suspect screening workflows have undergone a comprehensive performance evaluation or optimization. The goals of this research were to: (1) evaluate and optimize three independent suspect screening workflows for the detection of PFASs in water samples; and (2) apply the optimized suspect screening workflows to an environmental sample to determine the extent to which suspect screening results converge. We evaluated and optimized suspect screening workflows using Compound Discoverer v3.2, enviMass v4.2, and FluoroMatch v2.4 using test samples containing 33 target PFASs. The average sensitivity (Sen) and selectivity (Sel) for each workflow across the test samples was: Compound Discoverer Sen = 71%, Sel = 85%; enviMass Sen = 89%, Sel = 80%; FluoroMatch Sen = 51%, Sel = 82%. We then applied the optimized workflows to a contaminated groundwater sample containing an unknown number of PFASs. Each workflow managed to annotate unique PFASs that were not annotated by the other workflows including 2 by Compound Discoverer and 19 each by enviMass and FluoroMatch. Thirty-two enviMass hits and 28 of the Compound Discoverer and FluoroMatch hits were annotated by at least one of the other workflows. Sixteen PFASs were annotated by all three of the optimized workflows. This work provides a basis for conducting suspect screening for PFASs that will lead to more consistent reporting of suspect screening data.

Graphical abstract: Evaluation, optimization, and application of three independent suspect screening workflows for the characterization of PFASs in water

Supplementary files

Article information

Article type
Paper
Submitted
12 7月 2021
Accepted
16 9月 2021
First published
16 9月 2021

Environ. Sci.: Processes Impacts, 2021,23, 1554-1565

Evaluation, optimization, and application of three independent suspect screening workflows for the characterization of PFASs in water

P. Jacob, R. Wang, C. Ching and D. E. Helbling, Environ. Sci.: Processes Impacts, 2021, 23, 1554 DOI: 10.1039/D1EM00286D

To request permission to reproduce material from this article, please go to the Copyright Clearance Center request page.

If you are an author contributing to an RSC publication, you do not need to request permission provided correct acknowledgement is given.

If you are the author of this article, you do not need to request permission to reproduce figures and diagrams provided correct acknowledgement is given. If you want to reproduce the whole article in a third-party publication (excluding your thesis/dissertation for which permission is not required) please go to the Copyright Clearance Center request page.

Read more about how to correctly acknowledge RSC content.

Social activity

Spotlight

Advertisements