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Differential Attenuation of NMR Signals by Complementary Ion‐Exchange Resin Beads for De Novo Analysis of Complex Metabolomics Mixtures
Author(s) -
Zhang Bo,
Yuan Jiaqi,
Brüschweiler Rafael
Publication year - 2017
Publication title -
chemistry – a european journal
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 1.687
H-Index - 242
eISSN - 1521-3765
pISSN - 0947-6539
DOI - 10.1002/chem.201701572
Subject(s) - metabolomics , heteronuclear single quantum coherence spectroscopy , metabolite , chemistry , proton nmr , molecule , biomolecule , yield (engineering) , two dimensional nuclear magnetic resonance spectroscopy , proton , attenuation , analytical chemistry (journal) , chromatography , materials science , stereochemistry , biochemistry , physics , organic chemistry , quantum mechanics , optics , metallurgy
A primary goal of metabolomics is the characterization of a potentially very large number of metabolites that are part of complex mixtures. Application to biofluids and tissue samples offers insights into biochemical metabolic pathways and their role in health and disease. 1D 1 H and 2D 13 C‐ 1 H HSQC NMR spectra are most commonly used for this purpose. They yield quantitative information about each proton of the mixture, but do not tell which protons belong to the same molecule. Interpretation requires the use of NMR spectral databases, which naturally limits these investigations to known metabolites. Here, a new method is presented that uses complementary ion exchange resin beads to differentially attenuate 2D NMR cross‐peaks that belong to different metabolites. Based on their characteristic attenuation patterns, cross‐peaks could be clustered and assigned to individual molecules, including unknown metabolites with multiple spin systems, as demonstrated for a metabolite model mixture and E. coli cell lysate.