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In all, this database includes more than 15,000 compounds with the associated 300 MHz 1 H and 75 MHz 13 C spectra. The product includes the software necessary to view and handle the NMR data. This database can be purchased as a library through individual or group contracts. The spectra data appear to be stored as images of processed FID data.
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 ACS Green Chemistry Institute: Solvents Principal components analysis of physical properties curated "Solvent Selection Tool". 272 [11 ...
Instrument control and data processing support for multiple vendors' hardware. NMR instrumentation and data processing are also supported. Scaffold Proprietary: Suite of proteomics tools for analyzing spectra, peptides and proteins across multiple samples. SCIEX OS: Proprietary
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]
JCAMP-DX are text-based file formats created by JCAMP for storing spectroscopic data. It started as a file format for Infrared spectroscopy. [1] It was later expanded to cover Nuclear magnetic resonance spectroscopy, [2] mass spectrometry, [3] electron magnetic resonance [4] and circular dichroism spectroscopy. [5]
Experimental spectra may be imported for comparison with calculated spectra: IR and UV/vis spectra in Joint Committee on Atomic and Molecular Physical Data (JCAMP) [87] (.dx) format and NMR spectra in Chemical Markup Language (.cml) format. Access to public domain spectral databases is available for IR, NMR, and UV/vis spectra.
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).