title: SpinCouple: Development of a Web Tool for Analyzing Metabolite Mixtures via Two-Dimensional J-Resolved NMR Database.
abstract: A new Web-based tool, SpinCouple, which is based on the accumulation of a two-dimensional (2D) (1)H-(1)H J-resolved NMR database from 598 metabolite standards, has been developed. The spectra include both J-coupling and (1)H 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 (13)C 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.
authors.affiliation: RIKEN Center for Sustainable Resource Science , 1-7-22 Suehiro-cho, Tsurumi-ku, Yokohama, Kanagawa 230-0045, Japan.|Graduate School of Medical Life Science, Yokohama City University , 1-7-29 Suehiro-cho, Tsurumi-ku, Yokohama, Kanagawa 230-0045, Japan.|Graduate School of Bioagricultural Sciences, Nagoya University , 1 Furo-cho, Chikusa-ku, Nagoya, Aichi 464-0810, Japan.
authors.forename: Jun
authors.initials: J
authors.lastname: Kikuchi
authors.affiliation: RIKEN Center for Sustainable Resource Science , 1-7-22 Suehiro-cho, Tsurumi-ku, Yokohama, Kanagawa 230-0045, Japan.
authors.forename: Yuuri
authors.initials: Y
authors.lastname: Tsuboi
authors.affiliation: RIKEN Center for Sustainable Resource Science , 1-7-22 Suehiro-cho, Tsurumi-ku, Yokohama, Kanagawa 230-0045, Japan.
authors.forename: Keiko
authors.initials: K
authors.lastname: Komatsu
authors.affiliation: RIKEN Center for Sustainable Resource Science , 1-7-22 Suehiro-cho, Tsurumi-ku, Yokohama, Kanagawa 230-0045, Japan.
authors.forename: Masahiro
authors.initials: M
authors.lastname: Gomi
authors.affiliation: RIKEN Center for Sustainable Resource Science , 1-7-22 Suehiro-cho, Tsurumi-ku, Yokohama, Kanagawa 230-0045, Japan.|Department of Information Systems, Niigata University of International and Information Studies , 3-1-1 Mizukino, Nishi-ku, Niigata-shi, Niigata 950-2292, Japan.
authors.forename: Eisuke
authors.initials: E
authors.lastname: Chikayama
authors.affiliation: RIKEN Center for Sustainable Resource Science , 1-7-22 Suehiro-cho, Tsurumi-ku, Yokohama, Kanagawa 230-0045, Japan.|Graduate School of Medical Life Science, Yokohama City University , 1-7-29 Suehiro-cho, Tsurumi-ku, Yokohama, Kanagawa 230-0045, Japan.
authors.forename: Yasuhiro
authors.initials: Y
authors.lastname: Date
mesh_terms: D000818:Animals; D066241:Carbon-13 Magnetic Resonance Spectroscopy / Q000592:standards; D016208:Databases, Factual; D020407:Internet; D055432:Metabolomics / Q000379:methods* / Q000592:standards; D015394:Molecular Structure; D066244:Proton Magnetic Resonance Spectroscopy / Q000592:standards; D012015:Reference Standards; D014020:Tissue Extracts / Q000737:chemistry
chemical_list: D014020:Tissue Extracts