ACD/HNMR Predictor

What's New

Version 5.0 to 6.0

Algorithms

• The expanded DAT file now contains over 1,200,000 experimental chemical shifts and 320,000 coupling constants.

Database

• Chemical structures in user database records now can include polymers, isotopic composition, valency, radical charges, and 3D coordinates information.
• Apply an Electronic signature to database record with document integrity safeguards.
• Obtain an automatic warning if a new database entry for the chemical shift differs by a specified amount from the predicted value.
• View your databases in new display mode: Table view. New mode allows you to
  • Sort table data by any data column;
  • Create and print reports in the Table form;
  • Export data to SDfile and textual files compatible with MS Excel; and
  • Navigate with ease between record entries.
• Include the internal database in multiple database searches.
• Search the internal database by nominal, average, or exact mass.
• Search the database(s) 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 database window layout with Forms View. Lay out the database window panes according to your preference, and save your customized layout setting.
• Enjoy the improved MDL SDfile handling:
  • Import now merges or replaces records if they have duplicate structures or duplicate data field values; and
  • Export by choosing the data field for molfile header; convert ACD/Labs formatted text to plain text.

Version 4.5 to 5.0

General Capabilities

• Each printed record contains the version control number.
• File Associations for HNMR-specific file extensions can be set through a menu command.
• The Report editor can create a PDF record.

Algorithms

• The expanded DAT file now contains over 1,000,000 experimental chemical shifts and 200,000 coupling constants.
• The algorithm for prediction of annulenes has been improved so that information in the user database about internal (INT) and external protons (EXT) can be distinguished.

• There is an improved algorithm for prediction of protons on diastereotopic carbons.

Database window

• The substructure search has been improved and is now much faster.
• Now you can search on several drawn substructure fragments at a time. ACD/HNMR treats multiple search structures simultaneously as an "OR" search.
• Several entries in the database can be seen in a single window, with the new Multiple Record View feature. The displayed data fields, the font, and the zoom level can be chosen after right-clicking to access the pop-up menu.