NMRPredict Help

  Help overview
  Running a Prediction
  Inspecting Prediction Results
  C13 NMR Prediction in Detail
  Proton NMR Prediction in Detail

 

 

 

Drilling Down into the Database

Double clicking on a row in the Carbon Grid retrieves all the database entries behind that prediction.

At the top of the screen you will see a histrogram display which shows the distribution of all the records used to predict the atom of interest. A blue marker shows where the averaged prediction value has been calculated.

Double clicking on any number in the middle column of numbers will retrieve the database entries behind the prediction at that particular ppm. The atom which caused the database hit and its value are displayed in blue on the structure. If there is more than one database entry behind the prediction at a particular ppm you can scroll through the entries by using the forward and backwards arrows under the database structure. It is also possible to enlarge the database structure, view the structures as a tiled grid (see below)and print the database record.

Information with each database record can include:
  • Cpd Name the compound name. If the name is particularly long a small button box will be displayed to the right of the name. Clicking on this box will pop up a larger box with the complete name
  • Ref - the literature reference
  • Author the author(s) in the literature
  • Remark any additional remarks. This can include any changes made to the database reference
  • Solvent the solvent the record was recorded in
  • Source ID the unique source ID reference
  • DB - the database the entry is found in
  • MWT the molecular weight of the record
  • MF the molecular formula of the record
  • Structure ID the structure ID. This only appears in user created databases
  • Spectrum ID the spectrum ID. This only appears in user created databases
  • Chemist - the chemist. This only appears in user created databases
  • Expt Tech - the experimental technique used
  • Creation Date the date the record was originally added to the database
  • CAS No - the CAS number of the record
  • Frequency the frequency of the instrument used to measure the data