Data sharing in PredRet for accurate prediction of retention time: Application to plant food bioactive compounds

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Documents

  • Dorrain Yanwen Low
  • Pierre Micheau
  • Ville Mikael Koistinen
  • Kati Hanhineva
  • László Abrankó
  • Ana Rodriguez-Mateos
  • Andreia Bento da Silva
  • Christof van Poucke
  • Conceição Almeida
  • Cristina Andres-Lacueva
  • Dilip K Rai
  • Esra Capanoglu
  • Francisco A Tomás Barberán
  • Fulvio Mattivi
  • Gesine Schmidt
  • Kateřina Valentová
  • Letizia Bresciani
  • Lucie Petrásková
  • Mark Philo
  • Marynka Ulaszewska
  • Pedro Mena
  • Raúl González-Domínguez
  • Rocío Garcia-Villalba
  • Senem Kamiloglu
  • Sonia de Pascual-Teresa
  • Stéphanie Durand
  • Wieslaw Wiczkowski
  • Maria Rosário Bronze
  • Jan Stanstrup
  • Claudine Manach
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.
Original languageEnglish
Article number129757
JournalFood Chemistry
Volume357
Number of pages10
ISSN0308-8146
DOIs
Publication statusPublished - 2021

    Research areas

  • Faculty of Science - Predicted retention time, Metabolomics, Plant food bioactive compounds, Metabolites, Data sharing, PredRet, UHPLC

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