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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Vydáno v:	Analytical and bioanalytical chemistry Ročník 416; číslo 22; s. 4833 - 4848
Hlavní autoři:	Dudášová, Silvia, Wurz, Johann, Berger, Urs, Reemtsma, Thorsten, Fu, Qiuguo, Lechtenfeld, Oliver J.
Médium:	Journal Article
Jazyk:	angličtina
Vydáno:	Berlin/Heidelberg Springer Berlin Heidelberg 01.09.2024 Springer Springer Nature B.V
Témata:	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
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Shrnutí:	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
Bibliografie:	ObjectType-Article-1 SourceType-Scholarly Journals-1 ObjectType-Feature-2 content type line 14 content type line 23
ISSN:	1618-2642 1618-2650 1618-2650
DOI:	10.1007/s00216-024-05426-2