ArticleAnalytical and bioanalytical chemistry2023
Efficient PFAS prioritization in non-target HRMS data: systematic evaluation of the novel MD/C-m/C approach.
Article in Analytical and bioanalytical chemistry, 2023. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Cited by 13 papers.
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Who cites it
13 citing papers in PubMed.
- Uncovering PFAS and halogenated chemicals using nontargeted analysis and the PFAS IMplementer for mass spectrometry (PIMMS).Science advances · 2026Article
- Analysis and fate of per- and polyfluoroalkyl substances (PFAS) in the global aquatic environment: perspectives and combined risks with microplastics.Analytical and bioanalytical chemistry · 2026Review
- Non-targeted screening of per- and polyfluoroalkyl substances: Advanced methods, challenges, and environmental health.Eco-Environment & Health · 2026Review
- Leachability and Chemical Profiles of Per- and Polyfluoroalkyl Substances in Electronic Waste Components: Targeted and Non-Targeted Analysis.Molecules (Basel, Switzerland) · 2026Article
- Non-target screening reveals 124 PFAS at an AFFF-impacted field site in Germany specified by novel systematic terminology.Analytical and bioanalytical chemistry · 2025Article
- Nontarget and Suspect Screening of Fluorinated Ionic Liquids and PFAS in European Wastewaters Using Supercritical Fluid Chromatography.Environmental science & technology · 2025Article
- Practical Guidance on Selecting Analytical Methods for PFAS in Semiconductor Manufacturing Wastewater.ACS measurement science au · 2025Review
- Perfluoroalkyl acid precursor or weakly fluorinated organic compound? A proof of concept for oxidative fractionation of PFAS and organofluorines.Analytical and bioanalytical chemistry · 2024Article
- An automated and high-throughput data processing workflow for PFAS identification in biota by direct infusion ultra-high resolution mass spectrometry.Analytical and bioanalytical chemistry · 2024Article
- Emerging contaminants: A One Health perspective.Innovation (Cambridge (Mass.)) · 2024Review
- Online and Offline Prioritization of Chemicals of Interest in Suspect Screening and Non-targeted Screening with High-Resolution Mass Spectrometry.Analytical chemistry · 2024Review
- PFΔScreen - an open-source tool for automated PFAS feature prioritization in non-target HRMS data.Analytical and bioanalytical chemistry · 2024Article
- Practical application guide for the discovery of novel PFAS in environmental samples using high resolution mass spectrometry.Journal of exposure science & environmental epidemiology · 2023Article
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3 authors.
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Abstract
Non-target screening (NTS) based on high-resolution mass spectrometry (HRMS) is necessary to comprehensively characterize per- and polyfluoroalkyl substances (PFAS) in environmental, biological, and technical samples due to the very limited availability of authentic PFAS reference standards. Since in trace analysis, MS/MS information is not always achievable and only selected PFAS are present in homologous series, further techniques to prioritize measured HRMS data (features) according to their likelihood of being PFAS are highly desired due to the importance of efficient data reduction during NTS. Kaufmann et al. (J AOAC Int, 2022) presented a very promising approach to separate selected PFAS from sample matrix features by plotting the mass defect (MD) normalized to the number of carbons (MD/C) vs. mass normalized to the number of C (m/C). We systematically evaluated the advantages and limitations of this approach by using ~ 490,000 chemical formulas of organic chemicals (~ 210,000 PFAS, ~ 160,000 organic contaminants, and 125,000 natural organic matter compounds) and calculating how efficiently, and especially which, PFAS can be prioritized. While PFAS with high fluorine content (approximately: F/C > 0.8, H/F < 0.8, mass percent of fluorine > 55%) can be separated well, partially fluorinated PFAS with a high hydrogen content are more difficult to prioritize, which we discuss for selected PFAS. In the MD/C-m/C approach, even compounds with highly positive MDs above 0.5 Da and hence incorrectly assigned to negative MDs can still be separated from true negative mass defect features by the normalized mass (m/C). Furthermore, based on the position in the MD/C-m/C plot, we propose the estimation of the fluorine fraction in molecules for selected PFAS classes. The promising MD/C-m/C approach can be widely used in PFAS research and routine analysis. The concept is also applicable to other compound classes like iodinated compounds.
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