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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.
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 ...
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]
Greylag is a database search algorithm developed at the Stowers Institute for Medical Research designed to perform large searches on computational clusters containing hundreds of nodes. InsPecT Open source: InsPecT is an MS-alignment search algorithm developed by the Center for Computational Mass Spectrometry at the University of California ...
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]
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.
Paramagnetism diminishes the resolution of an NMR spectrum to the extent that coupling is rarely resolved. Nonetheless spectra of paramagnetic compounds provide insight into the bonding and structure of the sample. For example, the broadening of signals is compensated in part by the wide chemical shift range (often 200 ppm in 1 H NMR).
The following other wikis use this file: Usage on de.wikipedia.org Ethanol; Kernspinresonanzspektroskopie; Benutzer:Mister Pommeroy/Wasser; Usage on en.wikibooks.org