Modgraph Consultants Limited.

NMRPredict v4.7 Release Notes

NMRServer

• 20 May 2010. v. 4.7.5002. Fix for floating point error in Conformer prediction. On Windows this returns -1 for the shift value.
• 17 Jun 2010. Additional messages output when errors encountered as starts up. Please see NMRService Help Files

NMRPredict Client

• Stereo check service to highlight undefined/ill-defined stereo centres.
• List of 'Recently Used MOL files'
• Automatic report to Modgraph by e-mail of ¹³C and X nuclei database records which are thought to have errors. These record can optionally be excluded from predictions. The list of exclusions is available for review.
• Neural Network files updated; now based on 379,000 spectra.
• DOI (Digital Object Identifier) link given for database references.
• Menu item to select between ¹³C and X nuclei, with automatic server restart.
• Message of the day can be set by administrator on the server.
• Ability to select Shift Standard for ¹³C and X nuclei, and to add new Standards.
• Nucleus can be changed without closing the application.
• Improved engine for 3D conformer generation. 'gmmx09' is fatsre and more reliable than its predecessor.
• Improved HOSE and NN methods to 'always' return a prediction.
• New ¹H column 'Why'.
  1. HOSE - HOSE code was found and used.
  2. no HOSE - no HOSE code could be found.
  3. User Db - a user db was used. (uncorrected)
  4. SysDb - the supplied ¹H db was used. (uncorrected)
  5. no Conf - Conformer predcition failed.
  6. no Inc - Increment prediction failed.
  7. Limit - the limits 'diff1' and 'diff2' were applied resulting in the Inc or Conf prediction being returned instead of the HBest. diff1 is maximum difference from Conf or Inc value. If this is exceeded the Inc value is used. 'diff2' is the maximum value of the correction which is allowed. If this is exceeded the best value is not used.
  8. None - no value was returned.
• New ¹³C column RHNHN
  1. R = Rings, R, S, I (AllRings, Smallest, Ignore
  2. H = stereo for HOSE, S or N
  3. N = stereo for NNet, S or N
  4. H = number of HOSE cycle, 1 to n
  5. N = number of NNet cycles, 1 to n.
• HOSE - HOSE code was found and used.

NMRPredict DBA

Links:

• NMRPredict. NMR Prediction for proton, carbon and other nuclei.
• Modgraph Home. Computer Software and Consultancy for the Pharmaceutical Industry.
• eMolecule. Find Suppliers and Information for over 6 Million Chemicals!
• Mestrelab Research. MNova - Join the Magnetic Revolution.
• Prof. Robien's Online Prediction. Web-based version of the CSEARCH
• Prof. Robien's Online Spectral Search. WebCSEARCH for PubChem: SAHO - Search
• Prof. Robien's Web Site 1: Annulenes or Pyridines Using NMRPredict.
• Prof. Robien's Web Site 2: Misinterpretations.
• Professor Ray Abraham.
• Stan Sykora.
• Prof. Ernö Pretsch.