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C13 Database Building Application (DBA)

The C13 and Proton Database Building Application (DBA) is now automatically included with NMRPredict. With the DBA you can:

• Import previously drawn chemical structures
• Import a peak table from Mnova, Bruker, Varian or Jeol or enter peaks manually
• Assign peaks in the peak list to atoms in the structure
• When you are unsure about an assignment, atoms can be made "exchangeable" and will not be used for prediction
• Let the program automatically assign a peak list to a structure. This can save as much as 90% of the time it would take to assign the molecule manually. Of course you can overwrite the automatically assigned values
• Add standard text fields such as: compound name, solvent, frequency, technique, remarks, literature reference, author and CAS number
• Add user defined text fields such as: structure ID, spectrum ID and chemist ID
• Build databases which are accessible only to you or your group or to the whole company
• User created databases can be predicted against and searched against either on their own or in combination with the commercial databases supplied with NMRPredict

Example of auto assignment in a user database