{"status":"ok","message-type":"work","message-version":"1.0.0","message":{"indexed":{"date-parts":[[2026,10,7]],"date-time":"2026-10-07T15:49:30Z","timestamp":1791388170112,"version":"4.3.3"},"reference-count":61,"publisher":"American Chemical Society (ACS)","issue":"10","license":[{"start":{"date-parts":[[2026,9,7]],"date-time":"2026-09-07T00:00:00Z","timestamp":1788739200000},"content-version":"stm-asf","delay-in-days":0,"URL":"https:\/\/doi.org\/10.15223\/policy-029"},{"start":{"date-parts":[[2026,9,7]],"date-time":"2026-09-07T00:00:00Z","timestamp":1788739200000},"content-version":"stm-asf","delay-in-days":0,"URL":"https:\/\/doi.org\/10.15223\/policy-037"},{"start":{"date-parts":[[2026,9,7]],"date-time":"2026-09-07T00:00:00Z","timestamp":1788739200000},"content-version":"stm-asf","delay-in-days":0,"URL":"https:\/\/doi.org\/10.15223\/policy-045"}],"content-domain":{"domain":[],"crossmark-restriction":false},"short-container-title":[],"published-print":{"date-parts":[[2026,10,7]]},"abstract":"<jats:title>Abstract<\/jats:title>\n                  <jats:p>Personalized treatment strategies are rising within modern medicine approaches to dynamic and heterogeneous diseases such as cancer. Human metabolism is important for the understanding of these diseases and their mechanisms, but metabolomics remains often unused in multiomics approaches due to practical challenges in sample analysis and, more importantly, data analysis. Automated feature analysis with many false-positive annotations and a rather long analysis time is effectively hindering rapid metabolite screening, as it would be needed in medical research. Here, we report a novel and efficient workflow for rapid metabolite screening with the capability of yielding high-quality metabolomics data, including data analysis. Therefore, a HILIC (superficially porous sulfobetaine) method has been optimized to separate polar metabolites in complex samples in less than 9 min, and an open-source compatible retention time database has been implemented for this rapid screening method, including about 400 metabolites in central metabolic pathways. The method operates on a Q-Exactive Plus Orbitrap in DDA full-scan acquisition based on an inclusion list and has been shown to be highly repeatable and sensitive. Moreover, false-positive annotations could be severely reduced, enabling a simplified and slim data analysis approach. Using the supplied database and the code for data filtering, a rapid metabolite screening can be conducted, suitable for the application as a rapid metabolic profiling strategy in biological and medical research.<\/jats:p>","DOI":"10.1021\/jasms.6c00203","type":"journal-article","created":{"date-parts":[[2026,9,8]],"date-time":"2026-09-08T04:23:33Z","timestamp":1788841413000},"page":"2442-2452","source":"Crossref","is-referenced-by-count":0,"title":["Bridging Speed and Confidence in Metabolomics: A Retention\nTime and MS2-Guided HILIC-Orbitrap Workflow"],"prefix":"10.1021","volume":"37","author":[{"given":"Jonas","family":"Ro\u0308sler","sequence":"first","affiliation":[{"name":"University Hospital Essen and German Cancer Consortium (DKTK) , , Partner Site , ,","place":["Essen, Germany, 45147"]},{"name":"University of Duisburg-Essen , , ,","place":["Essen, Germany, 45141"]}],"role":[{"vocabulary":"crossref","role":"author"}]},{"ORCID":"https:\/\/orcid.org\/0009-0007-1000-7408","authenticated-orcid":true,"given":"Constantin P.","family":"Krempe","sequence":"additional","affiliation":[{"name":"University Hospital Essen and German Cancer Consortium (DKTK) , , Partner Site , ,","place":["Essen, Germany, 45147"]},{"name":"University of Duisburg-Essen , , ,","place":["Essen, Germany, 45141"]}],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Feyza","family":"Cansiz","sequence":"additional","affiliation":[{"name":"University Hospital Essen and German Cancer Consortium (DKTK) , , Partner Site , ,","place":["Essen, Germany, 45147"]}],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Jaqueline","family":"Leddin","sequence":"additional","affiliation":[{"name":"University of Duisburg-Essen , , ,","place":["Essen, Germany, 45141"]}],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Friederike","family":"Jahr","sequence":"additional","affiliation":[{"name":"University Hospital Essen and German Cancer Consortium (DKTK) , , Partner Site , ,","place":["Essen, Germany, 45147"]},{"name":"University of Duisburg-Essen , , ,","place":["Essen, Germany, 45141"]}],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Jost","family":"Guinand","sequence":"additional","affiliation":[{"name":"University of Duisburg-Essen , , ,","place":["Essen, Germany, 45141"]}],"role":[{"vocabulary":"crossref","role":"author"}]},{"ORCID":"https:\/\/orcid.org\/0000-0002-0407-7879","authenticated-orcid":true,"given":"Sven W.","family":"Meckelmann","sequence":"additional","affiliation":[{"name":"University of Duisburg-Essen , , ,","place":["Essen, Germany, 45141"]}],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Alpaslan","family":"Tasdogan","sequence":"additional","affiliation":[{"name":"University Hospital Essen and German Cancer Consortium (DKTK) , , Partner Site , ,","place":["Essen, Germany, 45147"]}],"role":[{"vocabulary":"crossref","role":"author"}]},{"ORCID":"https:\/\/orcid.org\/0000-0003-2184-1207","authenticated-orcid":true,"given":"Oliver J.","family":"Schmitz","sequence":"additional","affiliation":[{"name":"University of Duisburg-Essen , , ,","place":["Essen, Germany, 45141"]}],"role":[{"vocabulary":"crossref","role":"author"}]}],"member":"316","published-online":{"date-parts":[[2026,9,7]]},"reference":[{"issue":"3","key":"2026100710063224000_cit1","doi-asserted-by":"publisher","DOI":"10.1161\/CIRCGEN.119.002806","article-title":"Metabolic Dysregulation of the Lysophospholipid\/Autotaxin\nAxis in the Chromosome 9p21 Gene SNP rs10757274","volume":"13","author":"Meckelmann","year":"2020","journal-title":"Circ.:Genomic Precis. 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Proteome Res."},{"issue":"11","key":"2026100710063224000_cit34","doi-asserted-by":"publisher","first-page":"2345","DOI":"10.1007\/s00726-015-2019-9","article-title":"Three-Minute Method for Amino Acid\nAnalysis by UHPLC and high-resolution quadrupole orbitrap mass spectrometry","volume":"47","author":"Nemkov","year":"2015","journal-title":"Amino Acids"},{"issue":"1","key":"2026100710063224000_cit35","doi-asserted-by":"publisher","first-page":"189","DOI":"10.1021\/cb300477w","article-title":"Metabolic Footprinting\nof Mutant Libraries to Map Metabolite\nUtilization to Genotype","volume":"8","author":"Baran","year":"2013","journal-title":"ACS Chem. Biol."},{"key":"2026100710063224000_cit36","doi-asserted-by":"publisher","DOI":"10.1016\/j.chroma.2023.463779","article-title":"Liquid chromatography-mass\nspectrometry metabolite library for metabolomics: Evaluating column\nsuitability using a scoring approach","volume":"1690","author":"Diamantidou","year":"2023","journal-title":"J. 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Biotechnol."},{"key":"2026100710063224000_cit39","doi-asserted-by":"publisher","DOI":"10.1038\/s41467-024-54137-w","article-title":"MS-DIAL 5 multimodal mass spectrometry\ndata mining unveils lipidome complexities","volume":"15","author":"Takeda","year":"2024","journal-title":"Nat.\nCommun."},{"issue":"4","key":"2026100710063224000_cit40","doi-asserted-by":"publisher","first-page":"299","DOI":"10.1038\/s41592-019-0344-8","article-title":"SIRIUS 4:\na rapid tool for turning tandem mass spectra into metabolite structure\ninformation","volume":"16","author":"Du\u0308hrkop","year":"2019","journal-title":"Nat. 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Chem."},{"issue":"14","key":"2026100710063224000_cit50","doi-asserted-by":"publisher","DOI":"10.3390\/molecules26144256","article-title":"Development of an Accurate\nMass Retention Time Database for Untargeted Metabolomic Analysis and\nits Application to Plasma and Urine Pediatric Samples","volume":"26","author":"Lavarello","year":"2021","journal-title":"Molecules"},{"key":"2026100710063224000_cit51","doi-asserted-by":"publisher","DOI":"10.1016\/j.jchromb.2020.122105","article-title":"MS2 and LC libraries for untargeted\nmetabolomics: Enhancing\nmethod development and identification confidence","volume":"1145","author":"Folberth","year":"2020","journal-title":"J. Chromatogr. 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