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Available through Wiley Online Library [3] (John Wiley & Sons), SpecInfo on the Internet NMR is a collection of approximately 440,000 NMR spectra (organized as 13 C, 1 H, 19 F, 31 P, and 29 Si NMR databases). The data are accessed via the Internet using a Java interface and are stored in a server developed jointly with BASF. The software ...
Example of chemical shift index. The chemical shift index or CSI is a widely employed technique in protein nuclear magnetic resonance spectroscopy that can be used to display and identify the location (i.e. start and end) as well as the type of protein secondary structure (beta strands, helices and random coil regions) found in proteins using only backbone chemical shift data [1] [2] The ...
Because of the magnitude and severity of the problems with chemical shift referencing in biomolecular NMR, a number of computer programs have been developed to help mitigate the problem (see Table 1 for a summary). The first program to comprehensively tackle chemical shift mis-referencing in biomolecular NMR was SHIFTCOR. [2] Table 1.
Data must be entered in the NMR-STAR format, conversion from other common formats can be carried out using the STARch file converter provided at the site. [13] The site also contains an NMR-STAR template generator which produces formatted tables where NMR data can be entered. [14] NMR time-domain data is uploaded separately via ftp. [15]
With a gyromagnetic ratio 40.5% of that for 1 H, 31 P-NMR signals are observed near 202 MHz on an 11.7-Tesla magnet (used for 500 MHz 1 H-NMR measurements). Chemical shifts are typically referenced to 85% phosphoric acid, which is assigned the chemical shift of 0, and appear at positive values (downfield of the standard). [2]
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.
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Nuclear magnetic resonance crystallography (NMR crystallography) is a method which utilizes primarily NMR spectroscopy to determine the structure of solid materials on the atomic scale. Thus, solid-state NMR spectroscopy would be used primarily, possibly supplemented by quantum chemistry calculations (e.g. density functional theory ), [ 1 ...