Current status of retention time prediction in metabolite identification

Journal of Separation Science
Michael Witting, Sebastian Böcker

Abstract

Metabolite identification is a crucial step in non-targeted metabolomics, but also represents one of its current bottlenecks. Accurate identifications are required for correct biological interpretation. To date, annotation and identification are usually based on the use of accurate mass search or tandem MS analysis, but neglect orthogonal information such as retention times obtained by chromatographic separation. While several tools are available for the analysis and prediction of tandem MS data, prediction of retention times for metabolite identification are not widespread. Here, we review the current state of retention time prediction in liquid chromatography-mass spectrometry-based metabolomics, with a focus on publications published after 2010. This article is protected by copyright. All rights reserved.

References

May 15, 2007·Journal of Chromatography. a·Károly Héberger
Mar 24, 2010·BMC Bioinformatics·Sebastian WolfSteffen Neumann
Jul 14, 2010·Journal of Mass Spectrometry : JMS·Hisayuki HoraiTakaaki Nishioka
Mar 23, 2012·Nature Reviews. Molecular Cell Biology·Gary J PattiGary Siuzdak
Aug 14, 2012·Environmental Microbiology·V BehrendsH D Williams
Sep 15, 2012·Rapid Communications in Mass Spectrometry : RCM·Lars RidderJacques Vervoort
Sep 1, 2007·Metabolomics : Official Journal of the Metabolomic Society·Lloyd W SumnerMark R Viant
Jan 31, 2014·Environmental Science & Technology·Emma L SchymanskiJuliane Hollender
Jul 7, 2015·Analytical Chemistry·Fabian AichelerOliver Kohlbacher
Aug 21, 2015·Analytical Chemistry·Jan StanstrupUrška Vrhovšek
Sep 1, 2015·Journal of Cheminformatics·James G JeffryesChristopher S Henry
Sep 24, 2015·Proceedings of the National Academy of Sciences of the United States of America·Kai DührkopSebastian Böcker
Sep 25, 2015·Nucleic Acids Research·Sunghwan KimStephen H Bryant
Oct 3, 2015·Proceedings of the National Academy of Sciences of the United States of America·Ricardo R da SilvaRobert A Quinn
Feb 3, 2016·Journal of Cheminformatics·Christoph RuttkiesSteffen Neumann
Mar 27, 2016·Analytica Chimica Acta·Giuseppe Marco RandazzoSerge Rudaz
Dec 23, 2016·Metabolomics : Official Journal of the Metabolomic Society·Stefan WeidtKarl E V Burgess
May 10, 2017·Journal of Chromatography. B, Analytical Technologies in the Biomedical and Life Sciences·Giuseppe Marco RandazzoSerge Rudaz
Aug 7, 2017·Journal of Chromatography. B, Analytical Technologies in the Biomedical and Life Sciences·Tobias BrudererGérard Hopfgartner
Nov 16, 2017·Nucleic Acids Research·David S WishartAugustin Scalbert
Jan 31, 2018·Analytical Chemistry·Carlos GuijasGary Siuzdak
May 6, 2019·Metabolites·Santiago CodesidoSerge Rudaz
Dec 22, 2019·Nature Communications·Xavier Domingo-AlmenaraGary Siuzdak

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Citations

Sep 4, 2020·Molecules : a Journal of Synthetic Chemistry and Natural Product Chemistry·Marina Creydt, Markus Fischer
Nov 14, 2020·Trends in Pharmacological Sciences·Manuel Pristner, Benedikt Warth
Mar 25, 2021·Briefings in Bioinformatics·Christoph A Krettler, Gerhard G Thallinger
Apr 13, 2021·Journal of Chromatography. a·Sergey OsipenkoYury Kostyukevich
Apr 19, 2021·Briefings in Bioinformatics·Jianbo FuFeng Zhu
May 1, 2021·International Journal of Molecular Sciences·Roman SzucsJasna Hradski
May 13, 2021·Metabolomics : Official Journal of the Metabolomic Society·Biswapriya B Misra
Aug 14, 2021·Clinical & Translational Immunology·Jingya YanShanlin Fu
Oct 22, 2020·Analytical Chemistry·Paul R HaddadRoman Szücs
Oct 17, 2021·Nature Communications·Jun DingOliver Fiehn

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