ACD/FNMR

What's New

Version 10.0 to 11.0

• Internal database expansions
  • Predictions are now based on 35,014 ¹⁹F 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/FNMR, or contact your Account Manager or Distributor.

Version 9.0 to 10.0

• Predictions are now based on 32,790 ¹⁹F 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 ¹⁹F NMR:
  • FNMR DB is now 14,900+ structures, with 31,200+ chemical shifts, and 24,600+ 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 ¹⁹F NMR
  • FNMR DB is now 13,800+ structures, with 29,300+ chemical shifts, and 20,600+ coupling constants

Version 6.0 to 7.0

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
• Predict an extended class of compounds for 19F NMR
  • New incremental scheme makes this possible

Advanced Tools

• Train the user database for prediction of 19F 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
  • FNMR DB is now 12,600+

Version 5.0 to 6.0

ACD/FNMR contains the following new features:

• The internal ACD/Labs database contains over 11,800 records and represents more classes of structure types than previous versions. About 50 entries are from references as recent as 2001.
• The internal ACD/Labs database contains more accurate entries: several entries from the previous version have been eliminated from the database because they have been superseded, were ambiguous, or were classified as "extreme outlying" points following an in-depth statistical analysis.
• Search the internal database by nominal, average, or exact mass.
• Search the database for similar structures to the one you have drawn with one of five different algorithms: Tanimoto, Dice, Cosine, Hamming distance, and Euclidean distance.
• Search with more precision for stereoisomeric structures with the addition of new stereo search options.
• Substructure search query now can include Markush structures
• Customize the internal database window layout with Forms View. Lay out the database window panes according to your preference, and save your customized layout setting
• View database in new display mode: Table view. Table view allows you to
  • Sort table data by any data column;
  • Create and print reports in the Table form;
  • Navigate with ease between entries.

Version 4.5 to 5.0

ACD/FNMR contains the following new features:

• The internal ACD/Labs database contains more accurate entries: several entries from the previous version have been eliminated from the database because they have been superseded, were ambiguous, or were classified as "extreme outlying" points following an in-depth statistical analysis.
• The substructure search has been improved and significantly speeded up.
• Now you can search on several drawn substructure fragments at a time. ACD/FNMR treats multiple search structures simultaneously as an "OR" search.
• Multiple Record View of database entries can be done after a search. The displayed data fields, the font, and the zoom level can be chosen after right-clicking to access the pop-up menu.