publication . Article . 2016

New Methodology for Known Metabolite Identification in Metabonomics/Metabolomics: Topological Metabolite Identification Carbon Efficiency (tMICE)

Sanchon-Lopez, Beatriz; Everett, Jeremy;
Open Access English
  • Published: 19 Aug 2016
  • Publisher: American Chemical Society
  • Country: United Kingdom
A new, simple-to-implement and quantitative approach to assessing the confidence in NMR-based identification of known metabolites is introduced. The approach is based on a topological analysis of metabolite identification information available from NMR spectroscopy studies and is a development of the metabolite identification carbon efficiency (MICE) method. New topological metabolite identification indices are introduced, analyzed, and proposed for general use, including topological metabolite identification carbon efficiency (tMICE). Because known metabolite identification is one of the key bottlenecks in either NMR-spectroscopy- or mass spectrometry-based met...
free text keywords: QD, Biochemistry, General Chemistry, Metabolome, Chemistry, Mass spectrometry, Topology, Metabolite, chemistry.chemical_compound, Metabolomics, Identification (information)
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