C13 Database Building Application (DBA)
The C13 Database Building Application (DBA) is an optional additional program to 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