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This database included more than 700,000 NMR, IR and MS Spectra, statistics specific to the NMR spectra are not listed. The NMR data includes 1 H, 13 C, 11 B, 15 N, 17 O, 19 F, 29 Si, and 31 P. The data were in the form of graphically displayed line lists.
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]
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
A 900 MHz NMR instrument with a 21.1 T magnet at HWB-NMR, Birmingham, UK Nuclear magnetic resonance spectroscopy, most commonly known as NMR spectroscopy or magnetic resonance spectroscopy (MRS), is a spectroscopic technique based on re-orientation of atomic nuclei with non-zero nuclear spins in an external magnetic field.
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]
Example 1 H NMR spectrum (1-dimensional) of a mixture of menthol enantiomers plotted as signal intensity (vertical axis) vs. chemical shift (in ppm on the horizontal axis). Signals from spectrum have been assigned hydrogen atom groups (a through j) from the structure shown at upper left.
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.
NMR database (NMR = nuclear magnetic resonance) may refer to: Nuclear magnetic resonance spectra database, a collection of NMR spectra for a large number of compounds; Nuclear magnetic resonance database method, a strategy to identify the stereochemistry of certain chiral compounds