ACD/PNMR

What's New

Version 10.0 to 11.0

• Internal database expansions
  • Predictions are now based on 33,695 ³¹P 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/PNMR, or contact your Account Manager or Distributor.

Version 9.0 to 10.0

• Predictions are now based on 32,470 ³¹P 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:
  • o 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 ³¹P NMR:
  • PNMR DB is now 25,400+ structures, 31,400+ chemical shifts, and 25,300+ 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 ³¹P NMR
  • PNMR DB is now 22,600+ structures, 28,200+ chemical shifts, and 19,400+ coupling constants

Version 6.0 to 7.0

• Automatically detect tautomers prior to prediction
  • Know if the structure is the most favorable
  • 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 ³¹P NMR
  • New incremental scheme makes this possible

Advanced Tools

• Train the user database for prediction of ³¹P 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
  • o PNMR DB is now 20,800+