ACD/SpecManager

Version 4.5 to 5.0

• With earlier versions, SpecManager data sets could only be NMR, 2D-NMR, UV-Vis, IR, Raman, MS, LC-MS or GC-MS. Now, it is possible to analyze data obtained from a wider variety of experiments, due to the new CurveManager module.
• Some new common macro commands are available now:
  • OpenDataBase - allows user to open database by name before updating
  • AttachStructure - allows user to attach structure from molfile or SDfile
  • Execute - allows user to integrate SpecManager and other user applications.
  • SetUserData - allows user to add additional user-defined information
• New macro command "ExecuteChemBasicApp" allows the user to execute ACD/ChemBasic applications including use of the Data Forms Manager during macro processing.
• Macro processor supports some predefined variables now:
  • $(TEMPDIR) - temporary folder
  • $(EXEDIR) - ACDLabs package folder
  • $(MACRODIR) - macro folder
  • $(USERDIR) - private user folder
  • $(DOCPATH) - the full name of current document
  • and so on.
• Now you can create transferable macros.
• An improved Register User Formats dialog allows the user to register ACD/ChemBasic applications as external filters.
• An improved Open/Import dialog "remembers" recently used directories and files.
• Improved ASCII Import/Export dialogs allow more flexible import from, or export to, ascii files.

New features for each specific processing module have been listed separately--see the individual What's New pages for NMR, UV-IR, MS, 2D-NMR, and Curve modules.

SpecDB Databasing Module

• Can be updated with predicted 2D NMR spectra.
• Now a single database record linked to a single structure can contain many spectra of the same technique.
• In previous versions, the results of a database search had to be looked through one "hit" at a time. In order to view the set of structures, they had to be transferred from the Database window to the ChemSketch window. Now, with version 5.0, you can view multiple "hits" at once within the Database window. The displayed data fields, the font, and the zoom level can be chosen after right-clicking to access the pop-up menu.

(Note: "blank" tile denotes start of multi-structure chromatogram record, whose structures occupy the next several tiles.)

Version 4.0 to 4.5

• Audit trail for practically all operations with spectrum.
• New macro concept. List of macro commands is considerably enlarged.
• Flexible scheme of macro settings.
• Now you can create a macro from the history by a single click.
• Macro and group macro options are now available for all types of spectra (NMR, Mass, UV-IR).
• Plate Mode that allows you to automatically arrange spectra in database using the Group Macro engine.
• Enhanced table management: column sorting, custom column width and contents.

SpecDB Databasing Module

If you have tried the previous version of ACD/SpecDB, you will notice several interface enhancements:

• The ability to change the font type, style, and size for the User Notes section in the Parameters Sub-window;
• And a new supplementary Plate Sub-window, that allows you to display user data in a more suitable and obvious way. This sub-window includes the following modes for presentation of the user database:
  • Virtual Plates mode, that reflects all the records from user database as a set of wells;
  • And 96 Well mode, that shows records as a plate from the autosampler, according to a specific value assigned to the 'Plate Cell #' item in the User Data Sub-window.

Version 3.5 to 4.0

• Multispectral options are available for all types of spectra, through the new Windows menu buttons on the toolbar: Tile, Full, Replace Selected, Add to Current, New Window, Synchronize Axes, Set Caption, Table of Windows.
• Create UV-IR, Mass, 2D NMR and CALC2DNMR spectra from specified parameters or by loading data from the active spectrum for modification.
• Close all active windows with the Close All command.
• Use hot keys to quickly close the current window (CTRL F4), go to the next window (CTRL+TAB), go to the previous window (CTRL+SHIFT+TAB).

SpecDB Databasing Module

• Attachment of different kinds of experimental spectra to the same structure record (intra-record browsing) now is available
• Data Forms Manager

  The inspiration for this innovative feature came from our client base. Time and again we heard, "I like your database feature, but how can I standardize the User Data input?"

  The Data Forms Manager helps you make an extra dialog box so that as soon as anyone tries to create a new record for the database, he or she is prompted to select values for data fields that are important for your record-keeping.

  The available choices can appear as pop-up menus, check-boxes, or list-selections for items where there are a limited number of choices, thereby eliminating tedium and typing errors. Or the input form can have editable text boxes for more "free-form" data. The choice is up to you. It is extraordinarily simple to design the Data Forms Manager exactly to your specifications.

  The Data Forms Manager: now appearing in the Database Window for SpecManager, as well as CNMR, HNMR, ChemFolder and ChromManager Database module.