Generates predicted proton spectrum from a chemical structure and considers factors beyond those addressed by current proton NMR prediction packages
Bio-Rad Laboratories, a multinational manufacturer and distributor of life science research products and clinical diagnostics, has announced the newest addition to its award-winning KnowItAll Informatics system product line, Model It HNMR for advanced proton NMR prediction and simulation.
Model It HNMR is the first proton NMR (HNMR) prediction software based on a molecular modelling approach and the calculation of conformers in solution, and is the result of Bio-Rad's ongoing collaboration with Perch Solutions.
This unique application generates predicted proton spectrum from a chemical structure and considers factors beyond those that current proton NMR prediction packages on the market address.
"For years, spectroscopists have noted deficiencies with proton prediction packages on the market.
Although they have looked toward such packages for guidance, they have consistently expressed the need for more reliable prediction to satisfy the growing demands of their research," commented Victoria Rafalovsky, KnowItAll product manager.
Unlike other prediction software, Model It HNMR also examines the effects of the stereochemistry, intra-molecular interactions, and solvent effects.
By incorporating these variables into the mathematical model, chemical shifts can be predicted with greater accuracy.
A complex model optimises structures in three-dimensional space, performs Monte Carlo analysis to generate a statistical set of conformers, and considers the effects of the solvent.
The software can automatically differentiate between equivalent and nonequivalent protons based on the symmetry of the structure, and the user has the ability to modify these assignments.
Model It HNMR is part of the KnowItAll software environment, which is well-known as a data management system for NMR and other types of analytical data. Being a part of the KnowItAll environment offers many additional advantages: drawing structures, comparing experimental and predicted spectra, searching databases, and creating reports is only a small sampling of features available within the KnowItAll Informatics System, along with tools for CNMR and XNMR data management and prediction.
"I believe that this product will become an integral tool for the NMR community.
We have been very pleased to work with Perch and look forward to the much anticipated reception of this product in the market," commented Ms Rafalovsky.
NMR (nuclear magnetic resonance) is a spectroscopic technique used by scientists in chemistry, biology, and physics to gain information about chemical structure and bonding.
With technological advances, NMR instrumentation has become common in research, quality assurance, and production.
