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

Low, Dorrain Yanwen (author)
Université Clermont Auvergne,Clermont Auvergne University
Micheau, Pierre (author)
Université Clermont Auvergne,Clermont Auvergne University
Koistinen, Ville Mikael (author)
Itä-Suomen Yliopisto,University of Eastern Finland,Turun Yliopisto,University of Turku
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Hanhineva, Kati, 1972 (author)
Turun Yliopisto,University of Turku,Chalmers tekniska högskola,Chalmers University of Technology,Itä-Suomen Yliopisto,University of Eastern Finland
Abrankó, László (author)
Rodriguez-Mateos, Ana (author)
King's College London
da Silva, Andreia Bento (author)
Nova University of Lisbon, Portugal,Universidade de Lisboa,University of Lisbon
Van Poucke, Christof (author)
Almeida, Conceição (author)
Nova University of Lisbon, Portugal
Andres-Lacueva, Cristina (author)
Universitat de Barcelona,University of Barcelona,Instituto de Salud Carlos III (ISCIII),Institute of Health Carlos III (ISCIII)
Rai, Dilip K. (author)
Teagasc - Irish Agriculture and Food Development Authority
Capanoglu, Esra (author)
Istanbul Teknik Universitesi (ITÜ),Istanbul Technical University (ITÜ)
Tomás-Barberán, Francisco A. (author)
Taif University
Mattivi, Fulvio (author)
Universita degli Studi di Trento,University of Trento
Schmidt, Gesine (author)
Norwegian Institute of Food, Fisheries and Aquaculture Research (Nofima)
Gürdeniz, Gözde (author)
Köpenhamns universitet,University of Copenhagen
Valentová, Kateřina (author)
Chinese Academy of Sciences
Bresciani, Letizia (author)
Universita degli Studi di Parma,University of Parma
Petrásková, Lucie (author)
Chinese Academy of Sciences
Dragsted, Lars Ove (author)
Köpenhamns universitet,University of Copenhagen
Philo, Mark (author)
Ulaszewska, Marynka M. (author)
Mena, Pedro (author)
Universita degli Studi di Parma,University of Parma
González-Domínguez, Raúl (author)
Instituto de Salud Carlos III (ISCIII),Institute of Health Carlos III (ISCIII),Universitat de Barcelona,University of Barcelona
Garcia-Villalba, Rocío (author)
Kamiloglu, Senem (author)
Istanbul Teknik Universitesi (ITÜ),Istanbul Technical University (ITÜ),Bursa Uludağ Üniversitesi
de Pascual-Teresa, Sonia (author)
CSIC - Instituto de Ciencia y Tecnologia de Alimentos y Nutricion (ICTAN)
Durand, Stéphanie (author)
Université Clermont Auvergne,Clermont Auvergne University
Wiczkowski, Wiesław (author)
Polish Academy of Sciences
Bronze, Maria (author)
Nova University of Lisbon, Portugal,Instituto de Biologia Experimental e Tecnologica,Universidade de Lisboa,University of Lisbon
Stanstrup, Jan (author)
Köpenhamns universitet,University of Copenhagen
Manach, Claudine (author)
Université Clermont Auvergne,Clermont Auvergne University
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 (creator_code:org_t)
Elsevier BV, 2021
2021
English.
In: Food Chemistry. - : Elsevier BV. - 0308-8146 .- 1873-7072. ; 357
Related links:
https://research.cha... (primary) (free)
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https://doi.org/10.1...
https://doi.org/10.1...
https://research.cha...
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  • Journal article (peer-reviewed)
Abstract Subject headings
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  • 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.

Subject headings

NATURVETENSKAP  -- Data- och informationsvetenskap -- Datorteknik (hsv//swe)
NATURAL SCIENCES  -- Computer and Information Sciences -- Computer Engineering (hsv//eng)
NATURVETENSKAP  -- Data- och informationsvetenskap -- Språkteknologi (hsv//swe)
NATURAL SCIENCES  -- Computer and Information Sciences -- Language Technology (hsv//eng)
NATURVETENSKAP  -- Biologi -- Bioinformatik och systembiologi (hsv//swe)
NATURAL SCIENCES  -- Biological Sciences -- Bioinformatics and Systems Biology (hsv//eng)

Keyword

UHPLC
Metabolomics
Data sharing
Predicted retention time
Plant food bioactive compounds
Metabolites

Publication and Content Type

art (subject category)
ref (subject category)

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