Customized Metabolomics Database for the Analysis of NMR 1H鈥?sup>1H TOCSY and 13C鈥?sup>1H HSQC-TOCSY Spectra of Complex Mixtures

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• 作者：Kerem Bingol ; Lei Bruschweiler-Li ; Da-Wei Li ; Rafael Br眉schweiler
• 刊名：Analytical Chemistry
• 出版年：2014
• 出版时间：June 3, 2014
• 年：2014
• 卷：86
• 期：11
• 页码：5494-5501
• 全文大小：382K
• 年卷期：v.86,no.11(June 3, 2014)
• ISSN：1520-6882

文摘

A customized metabolomics NMR database, termed ¹H(¹³C)-TOCCATA, is introduced, which contains complete ¹H and ¹³C chemical shift information on individual spin systems and isomeric states of common metabolites. Since this information directly corresponds to cross sections of 2D ¹H鈥?sup>1H TOCSY and 2D ¹³C鈥?sup>1H HSQC-TOCSY spectra, it allows the straightforward and unambiguous identification of metabolites of complex metabolic mixtures at ¹³C natural abundance from these types of experiments. The ¹H(¹³C)-TOCCATA database, which is complementary to the previously introduced TOCCATA database for the analysis of uniformly ¹³C-labeled compounds, currently contains 455 metabolites, and it can be used through a publicly accessible web portal. We demonstrate its performance by applying it to 2D ¹H鈥?sup>1H TOCSY and 2D ¹³C鈥?sup>1H HSQC-TOCSY spectra of a cell lysate from E. coli, which yields a substantial improvement over other databases, as well as 1D NMR-based approaches, in the number of compounds that can be correctly identified with high confidence.