Data sharing in PredRet for accurate prediction of retention time: Application to plant food bioactive compounds
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Data sharing in PredRet for accurate prediction of retention time: Application to plant food bioactive compounds. / Low, Dorrain Yanwen; Micheau, Pierre; Koistinen, Ville Mikael; Hanhineva, Kati; Abrankó, László; 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; Rosário Bronze, Maria; Stanstrup, Jan; Manach, Claudine.
I: Food Chemistry, Bind 357, 129757, 2021.Publikation: Bidrag til tidsskrift › Tidsskriftartikel › Forskning › fagfællebedømt
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TY - JOUR
T1 - Data sharing in PredRet for accurate prediction of retention time: Application to plant food bioactive compounds
AU - Low, Dorrain Yanwen
AU - Micheau, Pierre
AU - Koistinen, Ville Mikael
AU - Hanhineva, Kati
AU - Abrankó, László
AU - Rodriguez-Mateos, Ana
AU - da Silva, Andreia Bento
AU - van Poucke, Christof
AU - Almeida, Conceição
AU - Andres-Lacueva, Cristina
AU - Rai, Dilip K
AU - Capanoglu, Esra
AU - Barberán, Francisco A Tomás
AU - Mattivi, Fulvio
AU - Schmidt, Gesine
AU - Gürdeniz, Gözde
AU - Valentová, Kateřina
AU - Bresciani, Letizia
AU - Petrásková, Lucie
AU - Dragsted, Lars Ove
AU - Philo, Mark
AU - Ulaszewska, Marynka
AU - Mena, Pedro
AU - González-Domínguez, Raúl
AU - Garcia-Villalba, Rocío
AU - Kamiloglu, Senem
AU - de Pascual-Teresa, Sonia
AU - Durand, Stéphanie
AU - Wiczkowski, Wieslaw
AU - Rosário Bronze, Maria
AU - Stanstrup, Jan
AU - Manach, Claudine
N1 - CURIS 2021 NEXS 147
PY - 2021
Y1 - 2021
N2 - 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.
AB - 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.
KW - Faculty of Science
KW - Predicted retention time
KW - Metabolomics
KW - Plant food bioactive compounds
KW - Metabolites
KW - Data sharing
KW - PredRet
KW - UHPLC
U2 - 10.1016/j.foodchem.2021.129757
DO - 10.1016/j.foodchem.2021.129757
M3 - Journal article
C2 - 33872868
VL - 357
JO - Food Chemistry
JF - Food Chemistry
SN - 0308-8146
M1 - 129757
ER -
ID: 259674013