Modgraph Consultants Limited.

NMRPredict v4.6 Release Notes

NMRPredict Client

• Ability to use User Databases for proton prediction.
• Automatic switching of GMMX03 force field if first method fails.
• Automatic cleaning of a structure if it is drawn incorrectly or has errors. The adjustments to MOL files include re-scaling to Angström coordinate space, removing redundent H atoms, conversion of 5-valent nitro group, removing simple anions and cations, if possible.
• Highlighting of proton shifts if the values from the two methods differ.
• Highlighting when the internal proton database was used for prediction.
• Printing has been enhanced to include all proton details.
• Paste a 13C or X-nuclei peak list directly from Mnova into the NMRPredict peak search.

NMRPredict DBA

• Ability to assign and build User Proton Databases.
• 1H and 13C User Databases are predicted and verified before being accepted into the database.
• Paste a 13C and x-nuclei peak list directly from Mnova into the DBA.
• Build an SD file from a collection of MOL files, with calculated and custom tags.
• NMRBenefit now included in DBA.
• NMRBenefit for proton as well as for carbon.
• NMRBenefit produces a graphical display of its results showing which molecules should be added to a user database first. This information can be saved, printed and recalled.
• Specific atoms which require assignment are also highlighted.
• Benefit produces an SD file for the user to use to build their own databases.

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.