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NMRPredict Version 4

NMRPredict version 4 was first released in January 2008 and significantly updated in March 2010 with version 4.7 .

New features in Version 4 include:

• The addition of a "Best" selection for proton NMR prediction. This is a hugely important feature which should improve prediction accuracy by up to 40%. Users can now compare predicted values from Dr Pretsch, Dr Abraham and the "Best" prediction.

Version 4 was significantly enhanced in March 2010 with the release of version 4.7 of NMRPredict.

New features include:

• An improved method for selecting the proton "Best" value. We believe that our proton results are now significantly more accurate than those obtained from other prediction programs
• A new version of Dr Abraham's CHARGE program is included, with many functional groups reviewed and improved
• A new version of GMMX is included which gives faster and more reliable conformations
• An automatic cleaning of the query molecule prior to prediction. This resolves many problems where predcitions were not possible because of incorrectly drawn molecules
• DOI reference in the C13 and X-nuclei databases. This means that, when examining internal datbase records, at the push of a button you can go, via the Internet, directly to the underlying literature reference from where the record was abstracted. (Of course, this requires that you have a valid subscription to the journal in question)
• The possibility to send an email to Dr Robien reporting a suspect prediction from with NMRPredict. It is also possible to mark a record as suspect and not to use it for future predictions
• The ability to change nucleus (for example from carbon 13 to nitrogen) from within NMRPredict
• The ability to set different references. For example you can choose NH3 or CH3NO2 as the reference for nitrogen. You can even set your own internal references

NMRPredict version 4 follows the hugely significant changes found in version 2 and version 3.