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Fadil, Fadi ; Schmidt, Tobias ; Amesoeder, Christian ; Heckscher, Simon ; Schoen, Marian ; Gronwald, Wolfram ; Oefner, Peter J. ; Spang, Rainer ; Dettmer, Katja

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.



Beteiligte Einrichtungen


Details

DokumentenartArtikel
Titel eines Journals oder einer ZeitschriftJournal of Chemical Information and Modeling
VerlagAmerican Chemical Society (ACS)
Open Access ArtACS Hybrid
Band66
Nummer des Zeitschriftenheftes oder des Kapitels16
SeitenbereichS. 10412-10425
Datum13 August 2026
Veröffentlichungsdatum25 Aug 2026 06:43
InstitutionenMedizin > 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
WertTyp
10.1021/acs.jcim.6c01344DOI
Stichwörter / KeywordsMetabolism, Chromatography, Liquid Chromatography, Magnetic Properties, Metabolomics
Dewey-Dezimal-Klassifikation000 Informatik, Informationswissenschaft, allgemeine Werke > 004 Informatik
600 Technik, Medizin, angewandte Wissenschaften > 610 Medizin
StatusVeröffentlicht
BegutachtetJa, diese Version wurde begutachtet
An der Universität Regensburg entstandenJa
URN der UB Regensburgurn:nbn:de:bvb:355-epub-804327
Dokumenten-ID80432

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