Data sharing in PredRet for accurate prediction of retention time: Application to plant food bioactive compounds
: Low Dorrain Y., Micheau Pierre, Koistinen Ville Mikael, Hanhineva Kati, Abrankó Lázló, Rodriguez-Mateos Ana, da Silva Andreia Bento, van Poucke Christof, Almeida Conceição, Andres-Lacueva Cristina, Rai Dilip K., Capanoglu Esra, Barberán Francisco A. Tomás, Mattivi Fulvio, Schmidt Gesine, Gürdeniz Gözde, Valentová Kateřina, Bresciani Letizia, Petrásková Lucie, Dragsted Lars Ove, Philo Mark, Ulaszewska Marynka, Mena Pedro, González-Domínguez Raúl, Garcia-Villalba Rocío, Kamiloglu Senem, de Pascual-Teresa Sonia, Durand Stéphanie, Wiczkowski Wieslaw, Bronze Maria Rosário, Stanstrup Jan, Manach Claudine
Publisher: Elsevier Ltd
: 2021
: Food Chemistry
: Food Chemistry
: 129757
: 357
: 1873-7072
DOI: https://doi.org/10.1016/j.foodchem.2021.129757
: https://doi.org/10.1016/j.foodchem.2021.129757
: https://research.utu.fi/converis/portal/detail/Publication/58336076
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.