Abstract
InterSpin (http://dmar.riken.jp/interspin/) comprises integrated, supportive, and freely accessible preprocessing webtools and a database to advance signal assignment in low- and high-field NMR analyses of molecular complexities ranging from small molecules to macromolecules for food, material, and environmental applications. To support handling of the broad spectra obtained from solid-state NMR or low-field benchtop NMR, we have developed and evaluated two preprocessing tools: sensitivity improvement with spectral integration, which enhances the signal-to-noise ratio by spectral integration, and peaks separation, which separates overlapping peaks by several algorithms, such as non-negative sparse coding. In addition, the InterSpin Laboratory Information Management System (SpinLIMS) database stores numerous standard spectra ranging from small molecules to macromolecules in solid and solution states (dissolved in polar/nonpolar solvents), and can be searched under various conditions using the following molecular assignment tools. SpinMacro supports easy assignment of macromolecules in natural mixtures via solid-state (13)C peaks and dimethyl sulfoxide-dissolved (1)H-(13)C correlation peaks. InterAnalysis improves the accuracy of molecular assignment by integrated analysis of (1)H-(13)C correlation peaks and (1)H-J correlation peaks of small molecules dissolved in D(2)O or deuterated methanol, which supports easy narrowing down of metabolite candidates. Finally, by enabling database interoperability, SpinLIMS's client software will ultimately support scientific discovery by facilitating sharing and reusing of NMR data.