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Combined Analysis of NMR and MS Spectra (CANMS)
Author(s) -
Chong Mei,
Jayaraman Anusha,
Marin Silvia,
Selivanov Vitaly,
de Atauri Carulla Pedro R.,
Tennant Daniel A.,
Cascante Marta,
Günther Ulrich L.,
Ludwig Christian
Publication year - 2017
Publication title -
angewandte chemie
Language(s) - English
Resource type - Journals
eISSN - 1521-3757
pISSN - 0044-8249
DOI - 10.1002/ange.201611634
Subject(s) - compartmentalization (fire protection) , context (archaeology) , chemistry , nuclear magnetic resonance spectroscopy , mass spectrometry , isotopomers , metabolomics , biological system , nmr spectra database , analytical chemistry (journal) , spectral line , biochemistry , physics , chromatography , molecule , stereochemistry , biology , organic chemistry , paleontology , astronomy , enzyme
Cellular metabolism in mammalian cells represents a challenge for analytical chemistry in the context of current biomedical research. Mass spectrometry and NMR spectroscopy together with computational tools have been used to study metabolism in cells. Compartmentalization of metabolism complicates the interpretation of stable isotope patterns in mammalian cells owing to the superimposition of different pathways contributing to the same pool of analytes. This indicates a need for a model‐free approach to interpret such data. Mass spectrometry and NMR spectroscopy provide complementary analytical information on metabolites. Herein an approach that simulates 13 C multiplets in NMR spectra and utilizes mass increments to obtain long‐range information is presented. The combined information is then utilized to derive isotopomer distributions. This is a first rigorous analytical and computational approach for a model‐free analysis of metabolic data applicable to mammalian cells.