Combining DI-ESI-MS and NMR datasets for metabolic profiling

Metabolomics : Official Journal of the Metabolomic Society
Darrell D MarshallRobert Powers

Abstract

Metabolomics datasets are commonly acquired by either mass spectrometry (MS) or nuclear magnetic resonance spectroscopy (NMR), despite their fundamental complementarity. In fact, combining MS and NMR datasets greatly improves the coverage of the metabolome and enhances the accuracy of metabolite identification, providing a detailed and high-throughput analysis of metabolic changes due to disease, drug treatment, or a variety of other environmental stimuli. Ideally, a single metabolomics sample would be simultaneously used for both MS and NMR analyses, minimizing the potential for variability between the two datasets. This necessitates the optimization of sample preparation, data collection and data handling protocols to effectively integrate direct-infusion MS data with one-dimensional (1D) (1)H NMR spectra. To achieve this goal, we report for the first time the optimization of (i) metabolomics sample preparation for dual analysis by NMR and MS, (ii) high throughput, positive-ion direct infusion electrospray ionization mass spectrometry (DI-ESI-MS) for the analysis of complex metabolite mixtures, and (iii) data handling protocols to simultaneously analyze DI-ESI-MS and 1D (1)H NMR spectral data using multiblock bilinear factori...Continue Reading

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Citations

Feb 27, 2016·Bioanalysis·Kerem BingolRafael Brüschweiler
Dec 8, 2015·Chemometrics and Intelligent Laboratory Systems : an International Journal Sponsored by the Chemometrics Society·Bradley Worley, Robert Powers
Oct 20, 2015·Journal of Magnetic Resonance·G A Nagana Gowda, Daniel Raftery
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
Oct 19, 2016·Journal of the American Society for Mass Spectrometry·Will KewDušan Uhrín
Aug 7, 2017·F1000Research·Eli Riekeberg, Robert Powers
Jul 28, 2019·Metabolomics : Official Journal of the Metabolomic Society·Cécile PalaricRoland Molinié
Mar 5, 2019·Metabolomics : Official Journal of the Metabolomic Society·Jérémy MarchandPatrick Giraudeau
Nov 8, 2020·Molecules : a Journal of Synthetic Chemistry and Natural Product Chemistry·Alexandra A Crook, Robert Powers
May 22, 2019·The Science of the Total Environment·Corey M GriffithCynthia K Larive
Mar 5, 2021·Pharmacology & Therapeutics·Lingfan LiangZeping Hu
May 18, 2021·Computational and Structural Biotechnology Journal·Kazuhiro TanabeKo Igami
Jul 15, 2021·Archives of Biochemistry and Biophysics·Bhawna BishtAnna Kurbatova
Jul 25, 2021·Molecules : a Journal of Synthetic Chemistry and Natural Product Chemistry·Greta PetrellaDaniel Oscar Cicero
Aug 10, 2021·NMR in Biomedicine·Amith Sadananda Maroli, Robert Powers
Aug 15, 2021·Metabolomics : Official Journal of the Metabolomic Society·Catarina Luís SilvaJosé S Câmara
Nov 7, 2020·Analytical Chemistry·Marine P M LetertrePatrick Giraudeau
Jun 26, 2018·Journal of Proteome Research·Corey M GriffithCynthia K Larive
Oct 12, 2018·Journal of Proteome Research·Fatema BhinderwalaRobert Powers
Mar 6, 2018·Analytical Chemistry·Fatema BhinderwalaRobert Powers
Jan 21, 2017·Analytical Chemistry·G A Nagana Gowda, Daniel Raftery

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