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Data sharing in Pre...
Data sharing in PredRet for accurate prediction of retention time: Application to plant food bioactive compounds
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- Low, Dorrain Yanwen (author)
- Université Clermont Auvergne,Clermont Auvergne University
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- Micheau, Pierre (author)
- Université Clermont Auvergne,Clermont Auvergne University
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- 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
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Abrankó, László (author)
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- Rodriguez-Mateos, Ana (author)
- King's College London
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- da Silva, Andreia Bento (author)
- Nova University of Lisbon, Portugal,Universidade de Lisboa,University of Lisbon
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Van Poucke, Christof (author)
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- Almeida, Conceição (author)
- Nova University of Lisbon, Portugal
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- Andres-Lacueva, Cristina (author)
- Universitat de Barcelona,University of Barcelona,Instituto de Salud Carlos III (ISCIII),Institute of Health Carlos III (ISCIII)
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- Rai, Dilip K. (author)
- Teagasc - Irish Agriculture and Food Development Authority
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- Capanoglu, Esra (author)
- Istanbul Teknik Universitesi (ITÜ),Istanbul Technical University (ITÜ)
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- Tomás-Barberán, Francisco A. (author)
- Taif University
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- Mattivi, Fulvio (author)
- Universita degli Studi di Trento,University of Trento
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- Schmidt, Gesine (author)
- Norwegian Institute of Food, Fisheries and Aquaculture Research (Nofima)
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- Gürdeniz, Gözde (author)
- Köpenhamns universitet,University of Copenhagen
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- Valentová, Kateřina (author)
- Chinese Academy of Sciences
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- Bresciani, Letizia (author)
- Universita degli Studi di Parma,University of Parma
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- Petrásková, Lucie (author)
- Chinese Academy of Sciences
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- Dragsted, Lars Ove (author)
- Köpenhamns universitet,University of Copenhagen
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Philo, Mark (author)
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Ulaszewska, Marynka M. (author)
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- Mena, Pedro (author)
- Universita degli Studi di Parma,University of Parma
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- González-Domínguez, Raúl (author)
- Instituto de Salud Carlos III (ISCIII),Institute of Health Carlos III (ISCIII),Universitat de Barcelona,University of Barcelona
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Garcia-Villalba, Rocío (author)
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- Kamiloglu, Senem (author)
- Istanbul Teknik Universitesi (ITÜ),Istanbul Technical University (ITÜ),Bursa Uludağ Üniversitesi
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- de Pascual-Teresa, Sonia (author)
- CSIC - Instituto de Ciencia y Tecnologia de Alimentos y Nutricion (ICTAN)
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- Durand, Stéphanie (author)
- Université Clermont Auvergne,Clermont Auvergne University
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- Wiczkowski, Wiesław (author)
- Polish Academy of Sciences
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- Bronze, Maria (author)
- Nova University of Lisbon, Portugal,Instituto de Biologia Experimental e Tecnologica,Universidade de Lisboa,University of Lisbon
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- Stanstrup, Jan (author)
- Köpenhamns universitet,University of Copenhagen
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- Manach, Claudine (author)
- Université Clermont Auvergne,Clermont Auvergne University
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(creator_code:org_t)
- Elsevier BV, 2021
- 2021
- English.
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In: Food Chemistry. - : Elsevier BV. - 0308-8146 .- 1873-7072. ; 357
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https://doi.org/10.1...
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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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- By the author/editor
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Low, Dorrain Yan ...
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Micheau, Pierre
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Koistinen, Ville ...
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Hanhineva, Kati, ...
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Abrankó, László
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Rodriguez-Mateos ...
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show more...
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da Silva, Andrei ...
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Van Poucke, Chri ...
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Almeida, Conceiç ...
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Andres-Lacueva, ...
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Rai, Dilip K.
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Capanoglu, Esra
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Tomás-Barberán, ...
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Mattivi, Fulvio
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Schmidt, Gesine
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Gürdeniz, Gözde
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Valentová, Kateř ...
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Bresciani, Letiz ...
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Petrásková, Luci ...
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Dragsted, Lars O ...
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Philo, Mark
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Ulaszewska, Mary ...
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Mena, Pedro
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González-Domíngu ...
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Garcia-Villalba, ...
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Kamiloglu, Senem
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de Pascual-Teres ...
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Durand, Stéphani ...
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Wiczkowski, Wies ...
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Bronze, Maria
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Stanstrup, Jan
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Manach, Claudine
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- About the subject
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- NATURAL SCIENCES
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NATURAL SCIENCES
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and Computer and Inf ...
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and Computer Enginee ...
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- NATURAL SCIENCES
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NATURAL SCIENCES
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and Computer and Inf ...
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and Language Technol ...
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- NATURAL SCIENCES
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NATURAL SCIENCES
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and Biological Scien ...
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and Bioinformatics a ...
- Articles in the publication
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Food Chemistry
- By the university
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Chalmers University of Technology