PSU WEBTOOLS SOFTWARE

As opposed to many other databases of metabolites, GISSMO (49,50) offers the complete spin system for a large number of metabolites, making analysis possible regardless of the magnetic field. In addition, Bm-Char of ECOMICS (48) can be used to characterize chemical structures from the HSQC spectrum of a biomass sample.

BMRB contains reference NMR data on biomolecules in various solvents such as DMSO and methanol, but it is limited to partial structural data for polysaccharides. For the analysis of macromolecular mixtures derived from environmental samples and living organisms, however, solid-state CP-MAS spectral data can characterize insoluble samples, whereas HSQC spectral data in a DMSO solvent are required to characterize soluble samples. Databases and analytical tools for traditional major metabolomics studies such as HMDB, (37) BMRB, (38) BML-NMR, (39) MMCD, (40) NMRShiftDB, (41) TOCCATA, (42) COLMAR, (43) MetaboLights, (44) MetaboAnalyst, (45) SpinAssign, (46) and SpinCouple (47) focus on the analysis of low-molecular-mass metabolites by high-magnetic-field solution NMR. Nevertheless, such molecular assignments remain difficult owing to the problems of spectral overlap, and a lack of available reference spectra or convenient molecular assignment tools specific to the molecules and conditions of interest. One-dimensional (1D)-NMR and two-dimensional (2D)-NMR such as 1H– 13C heteronuclear single quantum coherence (HSQC) and 2D- 1H– J resolved (2D- J res) spectroscopy are also useful for applications where stable isotope labeling experiments cannot be applied. (34,35) On the other hand, macromolecules can be evaluated using a dimethyl sulfoxide (DMSO)-solubilized system (36) or solid-state 13C cross-polarization magic-angle spinning (CP-MAS) NMR. (32,33) When targeting small molecules, for example, solution NMR in a polar or semipolar solvent system such as deuterated water (D 2O) or deuterated methanol (MeOD) is generally used. (4,5,31) Depending on the target molecules under analysis, the sample preparation method may range from solid-state to polar and nonpolar solvent systems. Because the physical and chemical properties of these molecules can be extremely diverse, various sample preparation methods and pulse sequences have been used for mixture analysis.

Thus, identification of molecules contained in mixtures is an important task in NMR analysis.

PSU WEBTOOLS SOFTWARE

Finally, by enabling database interoperability, SpinLIMS’s client software will ultimately support scientific discovery by facilitating sharing and reusing of NMR data. InterAnalysis improves the accuracy of molecular assignment by integrated analysis of 1H– 13C correlation peaks and 1H– J correlation peaks of small molecules dissolved in D 2O or deuterated methanol, which supports easy narrowing down of metabolite candidates. SpinMacro supports easy assignment of macromolecules in natural mixtures via solid-state 13C peaks and dimethyl sulfoxide-dissolved 1H– 13C correlation peaks. 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. 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. 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.

Psu webtools