|PredictIt NMR - Software for Reliable NMR Spectrum Prediction
With KnowItAll's PredictIt NMR software, researchers can predict NMR spectra for 13C, 1H, 9F NMR, 31P NMR, 15N NMR, 11B NMR, 17O NMR, 29Si NMR.
How Does It Work? Predictions occur automatically when users open a structure in the application. To make predictions, KnowItAll examines any licensed databases of substructures that have 13C, 1H, or other shifts assigned to them. The substructures are defined by the number of shells that represent atoms within “n” bonds of the central atom. For example, a shell of four would include the central carbon atom and all atoms within four bonds of this atom. After looking for exact matches, the software looks for matching shells for each atom in the structure, starting with shell four and proceeding to smaller shells until matches are found. The smallest shell depth initially searched is defined in the application's "Preferences" dialog box.
The system also has the capability to recognize and omit erroneous chemical shift assignments in the database by using statistical analyses. Once the database has been examined, both the original structure and the results are displayed in PredictIt NMR's main window. Each atom's average shift (and standard deviation) is displayed at the top level of the tree control.
PredictIt NMR searches the database(s) for specific chemical environments, which are described by a modified HOSE (Hierarchically Ordered Spherical description of Environment) code – a topology code used to describe the chemical surroundings of an atom in a molecular structure. See W. Bremser, "HOSE – A Novel Substructure Code," Anal. Chim. Acta (1978), 103, 355-365.
Solvent-Specific NMR Chemical Shift Prediction for Improved Accuracy - Choose from a list of common solvents such as chloroform, acetone, and dimethyl sulfoxide and the software automatically calculates all chemical shifts for that solvent.
More Than Just the Spectral Data - PredictIt NMR allows easy retrieval of the real spectral data used to build the prediction as well as access to any related information available for the reference spectrum, such as sample source, solvent, conditions of production, equipment, and properties.
*Available as part of certain KnowItAll software packages.
Related Search Terms: Bio‑Rad, NMR spectroscopy software, proton NMR, hydrogen NMR, carbon NMR, flourine NMR, phosphorus NMR, nitrogen NMR, oxygen NMR, silicon NMR data, C-13, H-1, F-19, P-31, N-15,B-11, O-17, Si-29