Combined Analysis of NMR and MS Spectra (CANMS)

Mei Chong, Anusha Jayaraman, Silvia Marin, Vitaly Selivanov, Pedro R. de Atauri Carulla, Daniel A. Tennant, Marta Cascante*, Ulrich L. Günther, Christian Ludwig

*Corresponding author for this work
14 Citations (Scopus)


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 13C 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.

Original languageEnglish
JournalAngewandte Chemie - International Edition
Issue number15
Pages (from-to)4140-4144
Number of pages5
Publication statusPublished - 03.04.2017

Research Areas and Centers

  • Academic Focus: Center for Infection and Inflammation Research (ZIEL)


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