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The full electronic version includes a supplement of spectra not included in the paper version. 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 ...
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 ...
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]
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).
search of structure by NMR signals and vice versa; empirical spectra simulation routine optimized for carbohydrates, [5] statistical chemical shift estimation based on HOSE algorithm optimized for carbohydrates, [6] [7] structure generation and NMR-based ranking tool. [6] CASPER (computer assisted spectrum evaluation of regular polysaccharides ...
Solid-state 900 MHz (21.1 T [1]) NMR spectrometer at the Canadian National Ultrahigh-field NMR Facility for Solids. Solid-state nuclear magnetic resonance (ssNMR) is a spectroscopy technique used to characterize atomic-level structure and dynamics in solid materials. ssNMR spectra are broader due to nuclear spin interactions which can be categorized as dipolar coupling, chemical shielding ...
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.