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

A new Web-based tool, SpinCouple, which is based on the accumulation of a two-dimensional (2D) H-1-H-1 J-resolved NMR database from 598 metabolite standards, has been developed. The spectra include both J-coupling and H-1 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 C-13 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.