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FluoroMatch IM: An Interactive Software for PFAS Analysis by Ion Mobility Spectrometry.

Rachel Smolinski1, Jeremy P Koelmel2, Paul Stelben2

  • 1Department of Chemistry, Carnegie Mellon University, Pittsburgh, Pennsylvania 15213, United States.

Environmental Science & Technology
|March 25, 2025
PubMed
Summary

A new open-source software, FluoroMatch IM, aids in identifying per- and polyfluoroalkyl substances (PFASs) in complex environmental samples. This tool enhances nontargeted analysis using liquid chromatography ion mobility high-resolution mass spectrometry (LC-IM-HRMS) data.

Keywords:
HRMSPFASion mobilitynontarget analysissoftware

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Area of Science:

  • Environmental Chemistry
  • Analytical Chemistry
  • Mass Spectrometry

Background:

  • Per- and polyfluoroalkyl substances (PFASs) are prevalent environmental contaminants often found in complex mixtures at trace levels.
  • Analyzing PFASs in environmental samples is challenging due to their complex nature and low concentrations.
  • Existing software solutions for nontargeted analysis using liquid chromatography ion mobility high-resolution mass spectrometry (LC-IM-HRMS) are limited.

Purpose of the Study:

  • To introduce FluoroMatch IM, a novel, free, vendor-neutral, open-source software tool.
  • To enable rapid annotation of PFASs in LC-IM-HRMS datasets for nontargeted analysis.
  • To facilitate the use of community-based libraries for PFAS identification.

Main Methods:

  • Development and application of FluoroMatch IM software for LC-IM-HRMS data analysis.
  • Utilized annotation algorithms including collision cross-section (CCS) matching, formula prediction, homologous series detection, mass defect filtering, and accurate mass matching.
  • Compared FluoroMatch IM results against a targeted approach using a mixture of 63 PFASs and real wastewater samples.

Main Results:

  • FluoroMatch IM successfully identified additional likely PFASs (n=16) in wastewater samples within a nontargeted workflow.
  • The software confirmed most targeted PFAS annotations (11/12) in wastewater samples.
  • Validation with a standard mix demonstrated a low false negative rate (5%) and false positive rate (5%) for library features, with 0% false positives for confident scores.

Conclusions:

  • FluoroMatch IM effectively streamlines PFAS analysis in complex environmental matrices.
  • The software shows significant promise for improving the accuracy and efficiency of PFAS identification in nontargeted LC-IM-HRMS studies.
  • Open-source collaboration can expand the PFAS library, enhancing future analytical capabilities.