ACD/CNMR Predictor

What's New

Version 10.0 to 11.0

• New algorithm improvements using a combined approach of:
  • HOSE code
  • Neural network
  • Increments
• Improved prediction for stereochemistry
• Internal database expansions
  • Predictions are now based on 2,430,218 ¹³C chemical shifts
• Prediction of heteronuclear couplings
• Train predictions with ¹³C coupling constant values
• Create multi-structure records

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

Version 9.0 to 10.0

• Predictions are now based on 2,351,827 ¹³C chemical shifts
• New neural network prediction algorithm has been added
• Ability to retain existing assignments when updating chemical structures in a training database
• ACD/CNMR and HNMR Predictors now share the same interface if both applications are installed

Version 7.0 to 8.0

Algorithm

• Solvent specific prediction
  • Calculate ¹³C NMR spectra in different solvents (choose from a list)

Content/Library

• Expanded database of experimental values for ¹³C NMR prediction
  • Over 2,017,000 chemical shifts and 81,000 Coupling Constants

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)
• Search spin-system chemical shifts
  • Search for chemical shifts that are next to each other

Visualization

• Save a spectrum without attaching a chemical structure
  • Exclude a chemical structure so a spectrum can be used as a teaching tool

Version 6.0 to 7.0

Display

• Plot Experimental vs. Calculated chemical shift
  • View the accuracy of any database quickly and easily
• Display the average experimental value along with the predicted value
  • Set-up a custom table to compare with the predicted data
  • Include values like DB Hits, Experimental Average, Weighted Average, etc.

Algorithm

• 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

Content/Library

• Prediction databases expanded
  • An additional 15,000 entries in CNMR DB
  • CNMR DB is now 155,000+

Regulatory

• Keep track of which DBs were used for each prediction
  • Audit trail records the details in a .CSP, .SK2, or .PDF file

Databasing

• Create complex Boolean search queries
  • Expanded list of search conditions also includes Exists, Equals To, More Than, Less Than, and In Range

Visualization

• Switch the display of quaternary carbons in J-modulated spectra on or off
  • Predict spectra such as DEPT-135 as easily as an APT
• Adjust vertical scale with the PageUp/PageDn and Ctrl-PageUp/Ctrl-PageDn keys