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 in
formation; 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.