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Modgraph Consultants

Chemistry, Cheminformatics and Molecular Modeling Software Solutions

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NMR Prediction

Modgraph Consultants

NMRPredict is the result of over 100 man years of development from three of the world leaders in NMR prediction. The program has established itself as the most accurate and reliable prediction program available.

NMRPredict includes the carbon and x-nuclei prediction program and databases from Professor Wolfgang Robien of the University of Vienna and the proton prediction programs from Professor Ray Abraham of the University of Liverpool and Professor Ernö Pretsch of ETH, Zurich’s.

Modgraph has taken the programs from these three eminent scientists and combined them into an NMR prediction program which is easy to use, fast and reliable.

For the chemist who uses NMR as part of his or her research NMRPredict can be learnt in a few minutes. Molecules can be drawn in any of the standard structure drawing programs and, at the click of a button, reliable carbon and proton predictions are presented for each atom, together with generated spectra.

Importantly for the NMR specialist the program is not a "black box". If you want to understand exactly how a prediction has been arrived at all background information is available and a clear guideline is given as to how accurately each atom has been predicted.

Carbon NMR prediction

Carbon prediction uses both the world’s largest database of assigned structures, currently 378,000 records, and a highly sophisticated Neural Network. As well as returning both prediction values NMRPredict also gives a "best" carbon prediction which intelligently chooses from the two methods. Uniquely, the carbon predictions also take stereochemistry into account, which is a vital consideration.

Proton NMR prediction

Proton prediction gives results from both Professor Abraham and Professor Pretsch’s methods. Professor Abraham’s approach is unique in taking three dimensional conformers into account while Professor Pretsch uses the famous additivity rules he developed over 30 years ago. As with carbon, NMRPredict also intelligently selects a "best" value from the two methods.

C13 NMR prediction

To improve prediction accuracy even more it is important for users to add their own unique chemistry to a prediction program. NMRPredict not only makes this possible but also provides a method of evaluating which molecules need to be added to a user database first to provide the most benefit.

NMRPredict is priced very attractively, both to individual user but particularly for large corporations. The software can be installed in a client server model which is ideal for larger institutions. All the software power is installed on one central server and individuals, wherever they are located on the corporate network, can access the program easily and quickly.

In today’s environment more data is being produced than ever before and there are fewer NMR specialists than previously to analyse the vast quantity of data. The demand now is therefore for Automatic Structure Verification (ASV), where as many molecules as possible can be checked against spectra without the need for manual intervention. NMRPredict has been selected as the vital prediction component of the leading ASV programs since it can be supplied as a Dynamic Link Library which can easily be integrated into other pieces of software.

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