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The software includes PDF report generation, spectrum prediction (database-trained and/or algorithm based), structure drawing, structure search, spectrum search, text field search, and more. Access to the databases is available to subscribers either as NMR only or combined with mass spectrometry and FT-IR data.
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]
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The nuclear magnetic resonance database method enables the identification of the stereochemistry of chiral molecules, especially polyols. It relies on the observation that NMR spectroscopy data depend only on the immediate environment near an asymmetric carbon , not on the entire molecular structure.
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]
All chemical shifts in RefDB have been computationally re-referenced to DSS (a common NMR chemical shift standard). [1] RefDB is a continuously updated resource that uses web-bots to query public databases (BMRB, GenBank, Protein Data Bank) and fetch assignment, sequence and structure data on a weekly basis.
Simple molecules have simple spectra. The spectrum of ethyl chloride consists of a triplet at 1.5 ppm and a quartet at 3.5 ppm in a 3:2 ratio. The spectrum of benzene consists of a single peak at 7.2 ppm due to the diamagnetic ring current. Together with carbon-13 NMR, proton NMR is a powerful tool for molecular structure characterization.