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  Carbon 13 NMR Prediction Overview

 

 

 

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