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pmid: 33872868
handle: 10261/267208 , 11019/3553 , 11572/300811 , 10449/68008 , 11381/2894924
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.
[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
[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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