NMR/MS Translator for the Enhanced Simultaneous Analysis of Metabolomics Mixtures by NMR Spectroscopy and Mass Spectrometry: Application to Human Urine

Journal of Proteome Research
Kerem Bingol, Rafael Brüschweiler

Abstract

A novel metabolite identification strategy is presented for the combined NMR/MS analysis of complex metabolite mixtures. The approach first identifies metabolite candidates from 1D or 2D NMR spectra by NMR database query, which is followed by the determination of the masses (m/z) of their possible ions, adducts, fragments, and characteristic isotope distributions. The expected m/z ratios are then compared with the MS(1) spectrum for the direct assignment of those signals of the mass spectrum that contain information about the same metabolites as the NMR spectra. In this way, the mass spectrum can be assigned with very high confidence, and it provides at the same time validation of the NMR-derived metabolites. The method was first demonstrated on a model mixture, and it was then applied to human urine collected from a pool of healthy individuals. A number of metabolites could be detected that had not been reported previously, further extending the list of known urine metabolites. The new analysis approach, which is termed NMR/MS Translator, is fully automated and takes only a few seconds on a computer workstation. NMR/MS Translator synergistically uses the power of NMR and MS, enhancing the accuracy and efficiency of the identif...Continue Reading

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Citations

Mar 10, 2016·Progress in Nuclear Magnetic Resonance Spectroscopy·Teresa W-M Fan, Andrew N Lane
Oct 16, 2015·Electrophoresis·Biswapriya B Misra, Justin J J van der Hooft
Feb 27, 2016·Bioanalysis·Kerem BingolRafael Brüschweiler
Aug 31, 2016·Progress in Nuclear Magnetic Resonance Spectroscopy·John P M van Duynhoven, Doris M Jacobs
Jul 15, 2015·Current Opinion in Clinical Nutrition and Metabolic Care·Kerem Bingol, Rafael Brüschweiler
Aug 24, 2016·Current Opinion in Biotechnology·Kerem Bingol, Rafael Brüschweiler
Sep 1, 2016·Current Opinion in Biotechnology·John L MarkleyDavid S Wishart
Aug 20, 2016·Magnetic Resonance in Chemistry : MRC·Lawrence R WalkerKerem Bingol
Feb 17, 2017·Molecular BioSystems·Katelyn R Ludwig, Amanda B Hummon
May 23, 2019·Faraday Discussions·Daniel McGillJeremy K Nicholson
Aug 7, 2017·F1000Research·Eli Riekeberg, Robert Powers
Jan 28, 2017·Pharmacological Reports : PR·Jinling LiHui Wang
Apr 15, 2021·Acta Paediatrica·Aline U BjerkhaugClaus Klingenberg
Jul 15, 2021·Archives of Biochemistry and Biophysics·Bhawna BishtAnna Kurbatova
Nov 7, 2020·Analytical Chemistry·Marine P M LetertrePatrick Giraudeau
Oct 12, 2018·Journal of Proteome Research·Fatema BhinderwalaRobert Powers
Jan 30, 2019·Environmental Science & Technology·Rebecca A HillNicholas C Fitzkee
Jan 21, 2017·Analytical Chemistry·G A Nagana Gowda, Daniel Raftery

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