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NMRPredict Overview


While the Windows interface for NMRPredict is new, the science behind the program certainly is not and includes over 120 man years of development from four of the world leaders in their respective fields:

  • Professor Wolfgang Robien of the University of Vienna has been working in the area of Carbon 13 NMR prediction and databases for over 30 years. He and his co-workers have built up a database of over 340,000 C13 and 55,000 X-Nuclei data and he is the developer of the CSEARCH C13 and X-Nuclei prediction program which is included in NMRPredict
  • Professor Ernö Pretsch of ETH, Zürich is known as one of undoubted world leaders in NMR prediction as has published many books on the subject over the last 40 years
  • Professor Ray Abraham of the University of Liverpool is renowned as one of the world leaders in proton NMR prediction and has published over 20 papers on the subject over the past 40 years. He is the developer of the CHARGE proton NMR prediction program which is included in NMRPredict
  • Dr Kevin Gilbert of Serena Software has been working in the field of Geometry optimization and Conformational searching using molecule mechanics force fields for over 35 years. He is the developer of PC Model and GMMX. GMMX is included as part of NMRPredict

Some of the features of NMRPredict are:

  • It is so easy to use that you can learn the program in minutes
  • You can enter your query structures using any structure drawing program
  • It not only gives reliable predictions but is not a "black box". You are informed when and why predictions can be relied upon, and when you need to take care
  • It is priced remarkably reasonably for both industrial and academic users
In Carbon 13 NMR Prediction NMRPredict:
  • Uses an enhanced HOSE Code algorithm to make predictions against a database of 340,785 of the most highly verified data available. An optional additional 185,507 data from Wiley are also available. This database of over 526,000 records is the largest commercial collection in the world
  • Also uses a highly sophisticated Neural Network algorithm to help predict molecules which are not well represented in the database
  • Automatically selects a "Best" C13 prediction for each atom from the two prediction methods
  • Is able to differentiate its predictions based on the stereochemistry in the molecule. No other prediction program is able to do this so reliably
  • Offers an optional database building module which allows you to build your own C13 NMR databases for prediction
In Proton NMR Prediction NMRPredict:
  • Includes the substituent chemical shifts approach developed by Professor Ernö Pretsch of ETH, Zürich. This routine has been enhanced to make use of 3D structures
  • The predictions from Professor Pretsch are now backed by 27,747 recent proton NMR data which have been abstracted from the literature. The predictions come primarily from this HOSE code database, and are backed by the substituent predictions when required
  • Makes predictions based on functional groups which have been parametrised by Professor Abraham
  • Generates 3D conformers from a 2D structure using force field calculations prior to prediction. Spectra are predicted for each conformer. A weighted average spectrum is also calculated
  • Automatically selects a "Best" proton prediction for each atom from the two prediction methods

Try NMRPredict

It is possible to try NMRPredict for yourself at no charge. Contact Jeff Seymour at jeff@modgraph.co.uk.

NMRPredict and Mestelab Research: NMRPredict Desktop

Modgraph and Mestelab Research have collaborated to integrate NMRPredict within the world famous Mnova (an analytical chemistry software suite which can be used to process and analyze NMR, LC GC MS datasets). The result of this collaboration is Mnova NMRPredict Desktop which allows users to run NMR predictions from molecular structures and can be downloaded and tested for free for 45 days.