SpinCouple: 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) 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 anno...
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| Veröffentlicht in: | Analytical chemistry (Washington) 2016-01, Vol.88 (1), p.659-665 |
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| container_title | Analytical chemistry (Washington) |
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| creator | Kikuchi, Jun Tsuboi, Yuuri Komatsu, Keiko Gomi, Masahiro Chikayama, Eisuke Date, Yasuhiro |
| description | 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. |
| doi_str_mv | 10.1021/acs.analchem.5b02311 |
| format | Article |
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| subjects | Analytical chemistry Animals Arrays Carbon-13 Magnetic Resonance Spectroscopy - standards Databases, Factual Internet Isotopes Metabolites Metabolomics - methods Metabolomics - standards Molecular Structure NMR Nuclear magnetic resonance Proton Magnetic Resonance Spectroscopy - standards Reference Standards Spectra Tissue Extracts - chemistry Two dimensional World Wide Web |
| title | SpinCouple: Development of a Web Tool for Analyzing Metabolite Mixtures via Two-Dimensional J‑Resolved NMR Database |
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