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FastRet: Fast and Simple Retention Time Prediction in Liquid Chromatography
Artikel
Fadil, Fadi
, Schmidt, Tobias, Amesoeder, Christian, Heckscher, Simon, Schoen, Marian, Gronwald, Wolfram, Oefner, Peter J.
, Spang, Rainer und Dettmer, Katja
(2026)
FastRet: Fast and Simple Retention Time Prediction in Liquid Chromatography.
Journal of Chemical Information and Modeling 66 (16), S. 10412-10425.
DOI zum Zitieren dieses Dokuments: 10.5283/epub.80432
Zusammenfassung
Feature annotation in liquid chromatography–mass spectrometry (LC–MS)-based untargeted metabolomics remains challenging. Retention time (RT) prediction can support candidate prioritization and improve annotation confidence. Here, we present FastRet, an R package predicting RTs using Least Absolute Shrinkage and Selection Operator (LASSO) and Boosted Regression Trees (BRT) on molecular ...
Feature annotation in liquid chromatography–mass spectrometry (LC–MS)-based untargeted metabolomics remains challenging. Retention time (RT) prediction can support candidate prioritization and improve annotation confidence. Here, we present FastRet, an R package predicting RTs using Least Absolute Shrinkage and Selection Operator (LASSO) and Boosted Regression Trees (BRT) on molecular descriptors. FastRet provides a flexible framework combining from-scratch model training, selective measuring to prioritize metabolites for remeasurement, and model adjustment to adapt existing models to changed chromatographic conditions. Model training and prediction are completed within seconds on a single CPU core, and FastRet is accessible both from the R console and through a web interface. We validated FastRet on three in-house data sets covering reversed-phase chromatography (RP; N = 458), RP–anion-exchange mixed-mode chromatography (RP-AXMM; N = 436), and hydrophilic interaction chromatography (HILIC; N = 388), plus one external HILIC data set from the Retip package (N = 970). Using a 2:1 training/test split, BRT models trained from scratch achieved a test-set coefficient of determination (R2) of 0.86, 0.66, and 0.81 for the three in-house data sets. FastRet can also adjust a model to new chromatographic conditions from a few remeasured metabolites: using 25 RP metabolites measured under six modified conditions, adjustment reached R2 of 0.74 to 0.84 on unseen metabolites, a mean 0.22 gain over from-scratch models. Compared with published methods on identical splits, FastRet showed competitive performance for de novo prediction and superior performance in low-data transfer scenarios, while generalizing to 14 external data sets (median held-out R2 0.59). FastRet is available on CRAN with the web interface hosted at https://fastret.spang-lab.de.
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| Dokumentenart | Artikel | ||||
| Titel eines Journals oder einer Zeitschrift | Journal of Chemical Information and Modeling | ||||
| Verlag | American Chemical Society (ACS) | ||||
| Open Access Art | ACS Hybrid | ||||
| Band | 66 | ||||
| Nummer des Zeitschriftenheftes oder des Kapitels | 16 | ||||
| Seitenbereich | S. 10412-10425 | ||||
| Datum | 13 August 2026 | ||||
| Veröffentlichungsdatum | 25 Aug 2026 06:43 | ||||
| Institutionen | Medizin > Institut für Funktionelle Genomik > Lehrstuhl für Funktionelle Genomik (Prof. Oefner) Medizin > Institut für Funktionelle Genomik > Lehrstuhl für Statistische Bioinformatik (Prof. Spang) Informatik und Data Science > Fachbereich Bioinformatik > Lehrstuhl für Statistische Bioinformatik (Prof. Spang) | ||||
| Projekte |
Gefördert von:
Deutsche Forschungsgemeinschaft (DFG)
(509149993)
| ||||
| Identifikationsnummer |
| ||||
| Stichwörter / Keywords | Metabolism, Chromatography, Liquid Chromatography, Magnetic Properties, Metabolomics | ||||
| Dewey-Dezimal-Klassifikation | 000 Informatik, Informationswissenschaft, allgemeine Werke > 004 Informatik 600 Technik, Medizin, angewandte Wissenschaften > 610 Medizin | ||||
| Status | Veröffentlicht | ||||
| Begutachtet | Ja, diese Version wurde begutachtet | ||||
| An der Universität Regensburg entstanden | Ja | ||||
| URN der UB Regensburg | urn:nbn:de:bvb:355-epub-804327 | ||||
| Dokumenten-ID | 80432 |
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