ACD/NNMR

What's New

Version 10.0 to 11.0

• Internal database expansions
  • Predictions are now based on 21,435 ¹⁵N chemical shifts
• Create multi-structure records
• Color highlight search matches in database

Download a PDF copy of the expanded details on What's New with ACD/NNMR, or contact your Account Manager or Distributor.

Version 9.0 to 10.0

• Predictions are now based on 20,690 ¹⁵N chemical shifts
• J column has been added to the results pane so you can see which kind of coupling is being predicted. i.e., ¹J, ²J, ³J, ⁴J, or more
• You can now define which coupling constants are shown in the prediction results
• After entering chemical shifts in the training database, you can easily check the results by predicting the shifts in a column next to the experimental values. A new feature around this functionality includes:
  • Ability to set a customizable color that indicates the level of consistency between the experimental and predicted values. The level of consistency can be user defined

Version 8.0 to 9.0

Content/Library

• Expanded database of experimental values for ¹⁵N NMR:
  • NNMR DB now contains data from 8700 structures, with 20,300+ chemical shifts, and 4500+ coupling constants.

Version 7.0 to 8.0

Databasing

• Search a substructure with a predefined location of the chemical shift or value
  • Substructure search conditions also include coupling constants
• Sort the chemical shift search results by Hit Quality Index (HQI)

Content/Library

• Expanded database of experimental values for ¹⁵N NMR
  • NNMR DB now contains data from 8,000+ structures, with 18,500+ chemical shifts, and 4,400+ coupling constants

Version 6.0 to 7.0

Algorithm

• Automatically detect tautomers prior to prediction
  • Know if the structure is the most favorable
  • o Predict the spectrum of a mixture of tautomers
• Structure is automatically searched for in the database before a prediction is performed
  • Know if the structure is already in the database
  • Browse the database hits before deciding whether or not to predict the spectrum
• Predict an extended class of compounds for ¹⁵N NMR
  • A new incremental scheme makes this possible

Advanced Tools

• Train the user database for prediction of ¹⁵N NMR spectra
  • Now a full feature user database

Display

• Plot Experimental vs. Calculated chemical shift
  • View the accuracy of any database quickly and easily

Content/Library

• Prediction databases expanded
  • NNMR DB is now 7,700+

¹⁵N NMR

• Select from 4 standard reference compounds for ¹⁵N predictions