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SDBS includes 14700 1 H NMR spectra and 13000 13 C NMR spectra as well as FT-IR, Raman, ESR, and MS data. The data are stored and displayed as an image of the processed data. Annotation is achieved by a list of the chemical shifts correlated to letters which are also used to label a molecular line drawing.
Spectral Database for Organic Compounds National Institute of Advanced Industrial Science and Technology (AIST), Japan Organic compounds Spectra:IR Raman MASS ESR 1 H NMR 13 C NMR SDBS No curated "SDBS". 34,000 Serum Metabolome Database: The Metabolomics Innovation Centre: found in blood serum "Serum Metabolome DB". 4,651 Solvent Selection Tool
Software from Wiley with applications for mass spectrometry including: spectral analysis, database searching (spectrum, structure, peak, property, MS Adaptive Search, etc.), processing, database building (MS or multiple techniques including IR, Raman, NMR, UV, Chromatograms), spectral subtraction, plus tools for reporting and ChemWindow ...
If a spectrum of an unknown chemical compound is available, a reverse search can be carried out by entering the values of the chemical shift, frequency or mass of the peaks in the NMR, FT-IR or EI-MS spectrum respectively. This type of search affords all the chemical compounds in the database that have the entered spectral characteristics. [6]
The database contains also a smaller amount of NMR data from carbohydrates, cofactors and ligands. [1] These data are crossreferenced to 3D structures in the PDB when available. The NMR data are provided in the NMR-STAR file format and a number of format conversion tools are available at the site to convert files from NMR-STAR to other formats. [1]
Users may download, search or browse the database through a number of methods available through the RefDB website. RefDB provides a standard chemical shift resource for biomolecular NMR spectroscopists, wishing to derive or compute chemical shift trends in peptides and proteins.
Yoshito Kishi's group at Harvard University has reported NMR databases for 1,3,5-triols [1] 1,2,3-triols, 1,2,3,4-tetraols, and 1,2,3,4,5-pentaols. [2] The stereochemistry of any 1,2,3-triol may be determined by comparing it with the database, even if the remainder of the unknown molecule is different from the database template compounds.
Mosher's acid contains a -CF 3 group, so if the adduct has no other fluorine atoms, the 19 F NMR of a racemic mixture shows just two peaks, one for each stereoisomer. As with NMR spectroscopy in general, good resolution requires a high signal-to-noise ratio , clear separation between peaks for each stereoisomer, and narrow line width for each peak.
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