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Sci.","IJMS"],"abstract":"<jats:p>Herein, an automated, parameter-based workflow is introduced for processing time-resolved high-resolution mass spectrometry (HRMS) data. Its utility is demonstrated using the reaction between the ABTS\u2022+ radical cation and the polyphenolic antioxidant naringenin. Data were collected using HRMS coupled to high-performance liquid chromatography (HPLC) in negative ion mode. The algorithm compares sequential time-resolved HRMS measurements to generate kinetic curves and calculate parameters for every detected species. Based on these curves and parameters, we can tentatively classify each species as a reagent, intermediate, or product. The algorithm was implemented as Java-based software. As a result, extensive data arrays of 1.3 million m\/z-intensity pairs per experimental series were processed automatically. The workflow generated manageable candidate sets in each replicate series. Cross-replicate matching using a 5 ppm mass tolerance retained 29 ion tracks consistently detected in all three reaction runs for subsequent analysis. These ions can then be examined manually to identify compound structures. Overall, the approach provides a screening tool for untargeted reaction monitoring and supports subsequent structural annotation in complex chemical systems.<\/jats:p>","DOI":"10.3390\/ijms27198852","type":"journal-article","created":{"date-parts":[[2026,10,5]],"date-time":"2026-10-05T12:31:31Z","timestamp":1791203491000},"page":"8852","update-policy":"https:\/\/doi.org\/10.3390\/mdpi_crossmark_policy","source":"Crossref","is-referenced-by-count":0,"title":["Parameter-Based Prioritization of Time-Resolved LC\u2013HRMS Ion Tracks for Untargeted Reaction Monitoring"],"prefix":"10.3390","volume":"27","author":[{"given":"Igor","family":"Ilyasov","sequence":"first","affiliation":[{"name":"Department of Chemistry, Nelyubin Institute of Pharmacy, Sechenov First Moscow State Medical University, Trubetskaya Street 8\/2, 119048 Moscow, Russia"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"ORCID":"https:\/\/orcid.org\/0000-0003-2955-996X","authenticated-orcid":false,"given":"Arcady","family":"Braun","sequence":"additional","affiliation":[{"name":"Department of Chemistry, Lomonosov Moscow State University, 27\/1 Lomonosovsky Avenue, 119991 Moscow, Russia"},{"name":"Lomonosov Institute of Fine Chemical Technologies, MIREA\u2014Russian Technological University, 119571 Moscow, Russia"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"ORCID":"https:\/\/orcid.org\/0009-0004-6866-218X","authenticated-orcid":false,"given":"Vera","family":"Olicheva","sequence":"additional","affiliation":[{"name":"Department of Chemistry, Nelyubin Institute of Pharmacy, Sechenov First Moscow State Medical University, Trubetskaya Street 8\/2, 119048 Moscow, Russia"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"ORCID":"https:\/\/orcid.org\/0009-0006-2250-3671","authenticated-orcid":false,"given":"Valery","family":"Goman","sequence":"additional","affiliation":[{"name":"Department of Chemistry, Nelyubin Institute of Pharmacy, Sechenov First Moscow State Medical University, Trubetskaya Street 8\/2, 119048 Moscow, Russia"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Victoria","family":"Grikh","sequence":"additional","affiliation":[{"name":"Department of Analytical, Physical and Colloidal Chemistry, Nelyubin Institute of Pharmacy, Sechenov First Moscow State Medical University, Trubetskaya Street 8\/2, 119048 Moscow, Russia"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"ORCID":"https:\/\/orcid.org\/0000-0002-2945-9806","authenticated-orcid":false,"given":"Anastasiya","family":"Zhevlakova","sequence":"additional","affiliation":[{"name":"Department of Chemistry, Nelyubin Institute of Pharmacy, Sechenov First Moscow State Medical University, Trubetskaya Street 8\/2, 119048 Moscow, Russia"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"ORCID":"https:\/\/orcid.org\/0000-0002-2244-445X","authenticated-orcid":false,"given":"Irina","family":"Selivanova","sequence":"additional","affiliation":[{"name":"Department of Chemistry, Nelyubin Institute of Pharmacy, Sechenov First Moscow State Medical University, Trubetskaya Street 8\/2, 119048 Moscow, Russia"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Vladimir","family":"Beloborodov","sequence":"additional","affiliation":[{"name":"Department of Chemistry, Nelyubin Institute of Pharmacy, Sechenov First Moscow State Medical University, Trubetskaya Street 8\/2, 119048 Moscow, Russia"}],"role":[{"vocabulary":"crossref","role":"author"}]}],"member":"1968","published-online":{"date-parts":[[2026,10,4]]},"reference":[{"key":"ref_1","doi-asserted-by":"crossref","first-page":"44","DOI":"10.1007\/s11306-012-0434-4","article-title":"Mass Appeal: Metabolite Identification in Mass Spectrometry-Focused Untargeted Metabolomics","volume":"9","author":"Dunn","year":"2013","journal-title":"Metabolomics"},{"key":"ref_2","doi-asserted-by":"crossref","first-page":"4111","DOI":"10.1007\/s00216-023-04776-7","article-title":"Critical Review on Data Processing Algorithms in Non-Target Screening: Challenges and Opportunities to Improve Result Comparability","volume":"415","author":"Renner","year":"2023","journal-title":"Anal. 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