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

Authors: Low, Dorrain Yanwen; Micheau, Pierre; Koistinen, Ville Mikael; Hanhineva, Kati; Abrankó, László; Rodriguez-Mateos, Ana; da Silva, Andreia Bento; +25 Authors

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

Abstract

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.

Countries
Italy, Italy, France, Italy, Ireland, Hungary, Denmark, Italy, Turkey
Keywords

[CHIM.ANAL] Chemical Sciences/Analytical chemistry, Metabolite, Metabolomic, Plant food bioactive compounds, 630, [CHIM.ANAL]Chemical Sciences/Analytical chemistry, 615, UHPLC, Faculty of Science, Metabolites, Metabolomics, /dk/atira/pure/core/keywords/TheFacultyOfScience, Settore CHIM/10 - CHIMICA DEGLI ALIMENTI, ta116, Predicted retention time, QH3011 Biochemistry / biokémia, ta1182, ta3141, Plant food bioactive compound, [SDV.AEN] Life Sciences [q-bio]/Food and Nutrition, Predicted retention time, metabolomics, plant food bioactive compounds, metabolites, data sharing, PredRet, liquid chromatography, HPLC, UHPLC, /dk/atira/pure/core/keywords/TheFacultyOfScience; name=Faculty of Science, Data sharing, PredRet, [SDV.AEN]Life Sciences [q-bio]/Food and Nutrition

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selected citations
These citations are derived from selected sources.
This is an alternative to the "Influence" indicator, which also reflects the overall/total impact of an article in the research community at large, based on the underlying citation network (diachronically).
BIP!Citations provided by BIP!
popularity
This indicator reflects the "current" impact/attention (the "hype") of an article in the research community at large, based on the underlying citation network.
BIP!Popularity provided by BIP!
influence
This indicator reflects the overall/total impact of an article in the research community at large, based on the underlying citation network (diachronically).
BIP!Influence provided by BIP!
impulse
This indicator reflects the initial momentum of an article directly after its publication, based on the underlying citation network.
BIP!Impulse provided by BIP!
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