Search results
Results From The WOW.Com Content Network
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]
Methyl tert-butyl ether (MTBE), also known as tert-butyl methyl ether, is an organic compound with a structural formula (CH 3) 3 COCH 3. MTBE is a volatile, flammable, and colorless liquid that is sparingly soluble in water. [ 1 ]
SDBS includes 14700 1 H NMR spectra and 13000 13 C NMR spectra as well as FT-IR, Raman, ESR, and MS data. The data are stored and displayed as an image of the processed data. Annotation is achieved by a list of the chemical shifts correlated to letters which are also used to label a molecular line drawing.
In liquid-state NMR spectroscopy, the sample to be studied is dissolved in a solvent. Typically, the concentration of the solvent is much higher than the concentration of the solutes of interest. The signal from the solvent can overwhelm that of the solute, and the NMR instrument may not collect any meaningful data.
When interpreting the COSY spectrum, diagonal peaks correspond to the 1D chemical shifts of individual nuclei, similar to the standard peaks in a 1D NMR spectrum. The key feature of a COSY spectrum is the presence of cross-peaks as shown in Figure 1, indicating coupling between pairs of nuclei.
The difference between the chemical shift of a given nucleus in a diamagnetic vs. a paramagnetic environment is called the hyperfine shift.In solution the isotropic hyperfine chemical shift for nickelocene is −255 ppm, which is the difference between the observed shift (ca. −260 ppm) and the shift observed for a diamagnetic analogue ferrocene (ca. 5 ppm).
CYANA (combined assignment and dynamics algorithm for NMR applications) is a program for automated structure calculation of biological macromolecules on the basis of conformational constraints from nuclear magnetic resonance (NMR).
It takes in spectra in supported input formats and writes out .pep.xml, .pin.xml, .sqt and/or .out files. [4] Greylag Open source: 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