Data sharing in PredRet for accurate prediction of retention time: Application to plant food bioactive compounds
Schmidt Gesine; Bronze Maria Rosário; Wiczkowski Wieslaw; Gürdeniz Gözde; Rai Dilip K.; Dragsted Lars Ove; Mattivi Fulvio; da Silva Andreia Bento; Almeida Conceição; Barberán Francisco A. Tomás; Hanhineva Kati; Petrásková Lucie; González-Domínguez Raúl; Manach Claudine; Ulaszewska Marynka; Low Dorrain Y.; Abrankó Lázló; Capanoglu Esra; van Poucke Christof; Micheau Pierre; Kamiloglu Senem; Valentová Kateřina; Andres-Lacueva Cristina; Bresciani Letizia; Stanstrup Jan; Mena Pedro; Philo Mark; Rodriguez-Mateos Ana; Garcia-Villalba Rocío; Koistinen Ville Mikael; de Pascual-Teresa Sonia; Durand Stéphanie
https://urn.fi/URN:NBN:fi-fe2021093048250
Tiivistelmä
Prediction of retention times (RTs) is increasingly considered in untargeted metabolomics to complement MS/MS matching for annotation of unidentified peaks. We tested the performance of PredRet (http://predret.org/) to predict RTs for plant food bioactive metabolites in a data sharing initiative containing entry sets of 29–103 compounds (totalling 467 compounds, >30 families) across 24 chromatographic systems (CSs). Between 27 and 667 predictions were obtained with a median prediction error of 0.03–0.76 min and interval width of 0.33–8.78 min. An external validation test of eight CSs showed high prediction accuracy. RT prediction was dependent on shape and type of LC gradient, and number of commonly measured compounds. Our study highlights PredRet’s accuracy and ability to transpose RT data acquired from one CS to another CS. We recommend extensive RT data sharing in PredRet by the community interested in plant food bioactive metabolites to achieve a powerful community-driven open-access tool for metabolomics annotation.
Kokoelmat
- Rinnakkaistallenteet [19207]