An automated and high-throughput data processing workflow for PFAS identification in biota by direct infusion ultra-high resolution mass spectrometry

The increasing recognition of the health impacts from human exposure to per- and polyfluorinated alkyl substances (PFAS) has surged the need for sophisticated analytical techniques and advanced data analyses, especially for assessing exposure by food of animal origin. Despite the existence of nearly...

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Bibliographic Details
Published in:Analytical and bioanalytical chemistry Vol. 416; no. 22; pp. 4833 - 4848
Main Authors: Dudášová, Silvia, Wurz, Johann, Berger, Urs, Reemtsma, Thorsten, Fu, Qiuguo, Lechtenfeld, Oliver J.
Format: Journal Article
Language:English
Published: Berlin/Heidelberg Springer Berlin Heidelberg 01.09.2024
Springer
Springer Nature B.V
Subjects:
Analytical Chemistry
animal-based foods
Animals
Annotations
Automation
Biochemistry
Biota
bream
Characterization and Evaluation of Materials
Chemical compounds
Chemistry
Chemistry and Materials Science
Cyclotron resonance
data collection
Data processing
Environmental monitoring
Environmental Monitoring - methods
Environmental protection
Exposure
Fluorocarbons - analysis
Food Science
Fourier transforms
Humans
Laboratory Medicine
liver
Liver - chemistry
Mass spectrometry
Mass Spectrometry - methods
Mass spectroscopy
Methods
Monitoring/Environmental Analysis
Paper in Forefront
Perfluorochemicals
Scientific imaging
United States Environmental Protection Agency
Workflow
Germany
Automated data processing
Ultra-high resolution mass spectrometry
Suspect screening
KNIME
PFAS
ISSN:1618-2642, 1618-2650, 1618-2650
Online Access:Get full text
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Summary:The increasing recognition of the health impacts from human exposure to per- and polyfluorinated alkyl substances (PFAS) has surged the need for sophisticated analytical techniques and advanced data analyses, especially for assessing exposure by food of animal origin. Despite the existence of nearly 15,000 PFAS listed in the CompTox chemicals dashboard by the US Environmental Protection Agency, conventional monitoring and suspect screening methods often fall short, covering only a fraction of these substances. This study introduces an innovative automated data processing workflow, named PFlow , for identifying PFAS in environmental samples using direct infusion Fourier transform ion cyclotron resonance mass spectrometry (DI-FT-ICR MS). PFlow ’s validation on a bream liver sample, representative of low-concentration biota, involves data pre-processing, annotation of PFAS based on their precursor masses, and verification through isotopologues. Notably, PFlow annotated 17 PFAS absent in the comprehensive targeted approach and tentatively identified an additional 53 compounds, thereby demonstrating its efficiency in enhancing PFAS detection coverage. From an initial dataset of 30,332 distinct m/z values, PFlow thoroughly narrowed down the candidates to 84 potential PFAS compounds, utilizing precise mass measurements and chemical logic criteria, underscoring its potential in advancing our understanding of PFAS prevalence and of human exposure. Graphical abstract
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ISSN:1618-2642
1618-2650
1618-2650
DOI:10.1007/s00216-024-05426-2