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

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• 作者：Beatriz Sanchon-Lopez ; Jeremy R. Everett
• 刊名：Journal of Proteome Research
• 出版年：2016
• 出版时间：September 2, 2016
• 年：2016
• 卷：15
• 期：9
• 页码：3405-3419
• 全文大小：769K
• 年卷期：0
• ISSN：1535-3907

文摘

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 metabonomics/metabolomics studies, and given the fact that there is no current consensus on how to assess metabolite identification confidence, it is hoped that these new approaches and the topological indices will find utility.