Ahrens, Lutz
- Department of Aquatic Sciences and Assessment, Swedish University of Agricultural Sciences
Review article2024Peer reviewedOpen access
Harmonized quality assurance/quality control provisions to assess completeness and robustness of MS1 data preprocessing for LC-HRMS-based suspect screening and non-targeted analysis
Lennon, Sarah; Chaker, Jade; Price, Elliott J.; Hollender, Juliane; Huber, Carolin; Schulze, Tobias; Ahrens, Lutz; Been, Frederic; Creusot, Nicolas; Debrauwer, Laurent; Dervilly, Gaud; Gabriel, Catherine; Guerin, Thierry; Habchi, Baninia; Jamin, Emilien L.; Klanova, Jana; Kosjek, Tina; Le Bizec, Bruno; Meijer, Jeroen; Mol, Hans; Nijssen, Rosalie; Oberacher, Herbert; Papaioannou, Nafsika; Parinet, Julien; Sarigiannis, Dimosthenis; Stravs, Michael A.; Tkalec, Ziga; Schymanski, Emma L.; Lamoree, Marja; Antignac, Jean-Philippe; David, Arthur
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Abstract
Non-targeted and suspect screening analysis using liquid chromatography coupled to high-resolution mass spectrometry (LC-HRMS) holds great promise to comprehensively characterize complex chemical mixtures. Data preprocessing is a crucial part of the process, however, some limitations are observed: (i) peak-picking and feature extraction might be incomplete, especially for low abundant compounds, and (ii) limited reproducibility has been observed between laboratories and software for detected features and their relative quantification. We first conducted a critical review of existing solutions that could improve the reproducibility of preprocessing for LC-HRMS. Solutions include providing repositories and reporting guidelines, open and modular processing workflows, public benchmark datasets, tools to optimize the data preprocessing and to filter out false positive detections. We then propose harmonized quality assurance/quality control guidelines that would allow to assess the sensitivity of feature detection, reproducibility, integration accuracy, precision, accuracy, and consistency of data preprocessing for human biomonitoring, food and environmental communities.
Keywords
High-resolution mass spectrometry; Exposomics; Metabolomics; Non-targeted analysis; Suspect screening analysis; Data preprocessing; Contaminants of emerging concern; Chemical exposome; Harmonized QA/QC
Published in
Trends in Analytical Chemistry
2024, volume: 174, article number: 117674
Publisher: ELSEVIER SCI LTD
SLU Authors
UKÄ Subject classification
Analytical Chemistry
Publication identifier
- DOI: https://doi.org/10.1016/j.trac.2024.117674
Permanent link to this page (URI)
https://res.slu.se/id/publ/130194