Combined analysis of NMR and MS spectra (CANMS)

Research output: Contribution to journalArticlepeer-review


  • Mei G Chong
  • Anusha Jayaraman
  • Silvia Marin
  • Vitaly Selivanov
  • Pedro de Atauri Carulla
  • Marta Cascante

External organisations

  • Institute of Cancer and Genomic Sciences, University of Birmingham, Birmingham, England.
  • Department of Biochemistry and Molecular Biology, Faculty of Biology, Universitat de Barcelona, Barcelona, Spain.


Cellular metabolism in mammalian cells represents an emerging challenge for analytical chemistry in the context of current biomedical research. Mass spectrometry (MS) and Nuclear Magnetic Resonance (NMR) spectroscopy in connection 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 in whole cell extracts. This indicates a need for a model-free approach to interpret such tracer-based data. MS and NMR provide complementary analytical information for metabolites with partial label incorporation in different positions. Here we present an approach that first simulates 13C-multiplets in NMR spectra and utilizes mass increments to obtain long-range information. In a second step the combined information is utilized to derive isotopomer distributions for key metabolites. This is a first rigorous analytical and computational approach for a model-free analysis of metabolic flux data applicable to mammalian cells.


Original languageEnglish
Pages (from-to)4140-4144
Number of pages5
JournalAngewandte Chemie (International Edition)
Issue number15
Early online date8 Mar 2017
Publication statusPublished - 3 Apr 2017


  • analytical methods, mass spectrometry, metabolism, NMR spectroscopy, tracer analysis