title: Combined Analysis of NMR and MS Spectra (CANMS).
abstract: 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 simulates13C 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.
authors.affiliation: Institute of Cancer and Genome Sciences, University of Birmingham, UK.
authors.forename: Mei
authors.initials: M
authors.lastname: Chong
authors.affiliation: Department of Biochemistry and Molecular Biology, Faculty of Biology, Universitat de Barcelona, Spain.
authors.forename: Anusha
authors.initials: A
authors.lastname: Jayaraman
authors.affiliation: Department of Biochemistry and Molecular Biology, Faculty of Biology, Universitat de Barcelona, Spain.
authors.forename: Silvia
authors.initials: S
authors.lastname: Marin
authors.affiliation: Department of Biochemistry and Molecular Biology, Faculty of Biology, Universitat de Barcelona, Spain.
authors.forename: Vitaly
authors.initials: V
authors.lastname: Selivanov
authors.affiliation: Department of Biochemistry and Molecular Biology, Faculty of Biology, Universitat de Barcelona, Spain.
authors.forename: Pedro R
authors.initials: PR
authors.lastname: de Atauri Carulla
authors.affiliation: Institute of Metabolism and Systems Research, University of Birmingham, IBR West Tower, Birmingham, B15 2TT, UK.
authors.forename: Daniel A
authors.initials: DA
authors.lastname: Tennant
authors.affiliation: Department of Biochemistry and Molecular Biology, Faculty of Biology, Universitat de Barcelona, Spain.
authors.forename: Marta
authors.initials: M
authors.lastname: Cascante
authors.affiliation: Institute of Cancer and Genome Sciences, University of Birmingham, UK.
authors.forename: Ulrich L
authors.initials: UL
authors.lastname: Günther
authors.affiliation: Institute of Metabolism and Systems Research, University of Birmingham, IBR West Tower, Birmingham, B15 2TT, UK.
authors.forename: Christian
authors.identifier: 0000-0001-8901-6970
authors.initials: C
authors.lastname: Ludwig
keywords: NMR spectroscopy; analytical methods; mass spectrometry; metabolism; tracer analysis