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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
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]
MassMatrix is a database search algorithm for tandem mass spectrometric data. It uses a mass accuracy-sensitive, probabilistic scoring model to rank peptide and protein matches. MassWiz Open source: MassWiz is a search algorithm developed at the Institute of Genomics and Integrative Biology that can be used as a Windows command-line tool.
Software Author, creator Operating system First public release Latest stable version Cost in USD License External link cuteNMR Linux, macOS, Windows: November 9, 2010
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]
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. Chiral lanthanide shift reagents cause a clear separation of chemical shift, but they must be used in low concentrations to avoid line broadening .
RefDB is fully web-enabled database, it stores data in two standard formats (NMR-STAR and Shifty), it performs automated data updating, checking and validation and it provides open access to output data in a fully downloadable flat file format as well as in a hyperlinked browsable table (see Fig. 2).