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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 ...
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.
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.
Paramagnetic nuclear magnetic resonance spectroscopy refers to nuclear magnetic resonance (NMR) spectroscopy of paramagnetic compounds. [1] [2] Although most NMR measurements are conducted on diamagnetic compounds, paramagnetic samples are also amenable to analysis and give rise to special effects indicated by a wide chemical shift range and broadened signals.
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 ...
19 F NMR chemical shifts in the literature vary strongly, commonly by over 1 ppm, even within the same solvent. [5] Although the reference compound for 19 F NMR spectroscopy, neat CFCl 3 (0 ppm), [6] has been used since the 1950s, [7] clear instructions on how to measure and deploy it in routine measurements were not present until recently. [5]
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 ...
The Pople notation is named after the Nobel laureate John Pople and is a simple method of presenting second-order spin coupling systems in NMR. [1]The notation labels each (NMR active) nucleus with a letter of the alphabet.