SpinCouple: Development of a Web Tool for Analyzing Metabolite Mixtures via Two-Dimensional J-Resolved NMR Database

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• 作者：Jun Kikuchi ; Yuuri Tsuboi ; Keiko Komatsu ; Masahiro Gomi ; Eisuke Chikayama ; Yasuhiro Date
• 刊名：Analytical Chemistry
• 出版年：2016
• 出版时间：January 5, 2016
• 年：2016
• 卷：88
• 期：1
• 页码：659-665
• 全文大小：419K
• ISSN：1520-6882

文摘

A new Web-based tool, SpinCouple, which is based on the accumulation of a two-dimensional (2D) ¹H–¹H J-resolved NMR database from 598 metabolite standards, has been developed. The spectra include both J-coupling and ¹H chemical shift information; those are applicable to a wide array of spectral annotation, especially for metabolic mixture samples that are difficult to label through the attachment of ¹³C isotopes. In addition, the user-friendly application includes an absolute-quantitative analysis tool. Good agreement was obtained between known concentrations of 20-metabolite mixtures versus the calibration curve-based quantification results obtained from 2D-Jres spectra. We have examined the web tool availability using nine series of biological extracts, obtained from animal gut and waste treatment microbiota, fish, and plant tissues. This web-based tool is publicly available via http://emar.riken.jp/spincpl.