Publication Details

Category Text Publication
Reference Category Journals
DOI 10.1007/s00216-024-05245-5
Licence creative commons licence
Title (Primary) Handling of problematic ion chromatograms with the Automated Target Screening (ATS) workflow for unsupervised analysis of high-resolution mass spectrometry data
Author Braun, G.; Krauss, M. ORCID logo ; Spahr, S.; Escher, B.I.
Source Titel Analytical and Bioanalytical Chemistry
Year 2024
Department ZELLTOX; EXPO
Volume 416
Issue 12
Page From 2983
Page To 2993
Language englisch
Topic T9 Healthy Planet
Supplements https://static-content.springer.com/esm/art%3A10.1007%2Fs00216-024-05245-5/MediaObjects/216_2024_5245_MOESM1_ESM.docx
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Keywords Mass spectrometry; Target screening; Automation; Workflow; MZmine; TraceFinder
Abstract Liquid chromatography (LC) or gas chromatography (GC) coupled to high-resolution mass spectrometry (HRMS) is a versatile analytical method for the analysis of thousands of chemical pollutants that can be found in environmental and biological samples. While the tools for handling such complex datasets have improved, there are still no fully automated workflows for targeted screening analysis. Here we present an R-based workflow that is able to cope with challenging data like noisy ion chromatograms, retention time shifts, and multiple peak patterns. The workflow can be applied to batches of HRMS data recorded after GC with electron ionization (GC-EI) and LC coupled to electrospray ionization in both negative and positive mode (LC-ESIneg/LC-ESIpos) to perform peak annotation and quantitation fully unsupervised. We used Orbitrap HRMS data of surface water extracts to compare the Automated Target Screening (ATS) workflow with data evaluations performed with the vendor software TraceFinder and the established semi-automated analysis workflow in the MZmine software. The ATS approach increased the overall evaluation performance of the peak annotation compared to the established MZmine module without the need for any post-hoc corrections. The overall accuracy increased from 0.80 to 0.86 (LC-ESIpos), from 0.77 to 0.83 (LC-ESIneg), and from 0.67 to 0.76 (GC-EI). The mean average percentage errors for quantification of ATS were around 30% compared to the manual quantification with TraceFinder. The ATS workflow enables time-efficient analysis of GC- and LC-HRMS data and accelerates and improves the applicability of target screening in studies with a large number of analytes and sample sizes without the need for manual intervention.
Persistent UFZ Identifier https://www.ufz.de/index.php?en=20939&ufzPublicationIdentifier=28888
Braun, G., Krauss, M., Spahr, S., Escher, B.I. (2024):
Handling of problematic ion chromatograms with the Automated Target Screening (ATS) workflow for unsupervised analysis of high-resolution mass spectrometry data
Anal. Bioanal. Chem. 416 (12), 2983 - 2993 10.1007/s00216-024-05245-5