ACD/2D NMR Manager

What's New

NOTE: Please refer to What's New in ACD/1D NMR Manager as this product is included when purchasing ACD/2D NMR Manager.

Version 10.0 to 11.0

Processing, Analysis, and Interpretation (features also available in ACD/2D NMR Processor)

• New workflow for adding 1D curves
  • Easily attach 1D curves to 2D NMR spectra
• Automatic creation of gridlines when performing peak picking
  • Supported in both manual and automated peak picking routines
• Improved referencing for 2D NMR spectra
  • Click-and-drag referencing for 2D NMR spectra
  • Drag from the centre of a 2D NNMR correlation to line up with the 1D curve
  • Referencing in the 1D curve is retained
• View the Calculation Protocol (requires ACD/2D NMR Predictor)
  • Users can now view the NMR calculation protocol when a prediction or verification is run in the processing interface
  • This is a nice consulting tool that allows the users to evaluate how many (and what types) of chemical structures were used to generate the predicted chemical shift.
• New additions to the status line
• More visible peak labels
  • Users now have the option to view peak labels without hovering over a correlation
• Choose the location of multiplet labels
  • Users now have the option to choose whether peak labels appear over the centre of gravity, centre of area, or tallest peak of the area
• Label atoms in a chemical structure with assigned chemical shift values
  • Users can now choose to view the chemical shifts of assigned atoms on the chemical structure
• Structure menu was added to the main menu bar
  • To make it easier to find structure commands and functionality, a dedicated Structure menu was added on the menu bar
• Apply a macro equally across all selected files in the processor
  • Instead of a macro being applied to the active file only, you are now given a choice to apply a macro to all currently selected files in the processor window
• Easy access to recently viewed files
  • Displays a list of previously opened files
• Improved navigation
  • Where possible, dialog boxes were replaced to provide direct navigation and reduce the number of clicks required for a specific task
• Processor windows can now be re-ordered in full screen mode
  • Previously, multiplet windows could only be re-ordered in tile mode. Now, you can also change the ordering in full screen mode by dragging the tab of the appropriate window to its new position

Databasing

• Search homonuclear and heteronuclear correlations
  • Generate peak lists via peak picking and search ¹H, ¹³C, ¹⁵N, etc., chemical shifts in the database simultaneously
• View database search results in the processor window
  • Reference spectrum is automatically shown and synchronized with respect to hit results for improved visual comparisons
  • Synchronized zooming functions
  • Spectral subtraction in the case of multi-component mixtures
• Easily export search results to an excel spreadsheet
  • A "Push Data to Excel" command has been added that opens Microsoft Excel and pastes the data tables to a spreadsheet
• Color highlight search matches in database
  • Search terms within the database are highlighted in the search results for easy identification
• Easily remove specific analytical data types from the entire database
  • A "DeleteDocumentFromCurrentDB" macro command allows you to delete documents of a specified data type from the SpecDB record

Download a PDF copy of the expanded details on What's New with ACD/2D NMR Manager, or contact your Account Manager or Distributor.

Version 9.0 to 10.0

• Improvements in the automated peak picking algorithm
  • Better recognition of peak artifacts
• New algorithm for automatic phase correction of 2D NMR spectra
  • Phase correction of 2D spectra is now possible with the click of a button
• Structure Exchange Tool
  • Modify attached chemical structures without losing existing assignments
• Axis-specific, visualized verification
  • Determine the level of correspondence of each assignment to the F1 and/or F2 axis exclusively

Version 8.0 to 9.0

Databasing

• Select database record lists interactively in Tile or Table view.
• Store and display images (BMP, JPEG, GIF, PNG, etc.) directly in the database screen form.
• Update user data across multiple database records in batch mode.
• Derive calculated values according to custom data scripting.
• Link related techniques in a clear hierarchical system.

Processing (Features also available in ACD/2D NMR Processor)

• Extract any user data fields when importing raw data.
• Color-code 1D NMR slices when phasing 2D NMR spectra.
• Manually phase spectra with left-right or up-down mouse movements.
• Speed of linear prediction has increased (10-50 times faster).
• Apply indirect covariance conversion on processed 2D spectra.

Analysis (Features also available in ACD/2D NMR Processor)

• Perform advanced peak picking manually or automatically:
  • Color-code gridlines for easier visualization.
  • Snap-to-grid feature allows for a more rapid manual peak picking procedure.
  • Automatic procedure now accounts for the distance between multiplets and detects one central point, automatically clustering peaks that should be correlated together.
• Improved verification:
  • Automatic recognition and creation of color-coded 2J, 3J, and long range correlation. arrows on verified structures.

Visualization

• Label spectra with color-coded multilayer annotations that can individually be toggled on and off.
• Display any data entry directly on the spectrum (i.e. spectrometer frequency, experiment type, ID number, analyst, etc.).
• Modify coupling correlation arrows to create vibrant correlation maps for reports and publications.
• Apply a new polychromatic color scheme to 2D NMR spectra that can be customized.

Version 7.0 to 8.0

Databasing

• Apply the improved Screen Forms Manager to the database
  • Automatically use a specified input form when updating a given database
  • Set different forms to be used for different types of spectra stored
• Use the improved Screen Forms Manager which stores a chosen screen layout in the database
• Highlight important fields in on screen or database forms by changing the font style
  • Apply bold, italic, underline, or strikeout formatting and change the font size and color
• Enjoy enhanced display options and management for plate windows
  • Support high throughput data with 384-well plate
  • Manage and index plates with more ease with an improved set of dialog boxes
  • Show plate name, dimension, coloration scheme name, axes, gridlines, and hints in the plate window
  • Manipulate selected entries in a plate through a new set of commands
• Specify font and font style of your choice in the user notes
  • Define font style in bold, italic, small caps, super and subscript, and change the font size and color
  • Select alignment; left, right, and centered
  • Copy and paste formatted text from and to the user notes
  • Undo and redo formatting changes

Analysis

• Transfer of assignment between two 2D spectra of appropriate type (e.g., HSQC to H,H COSY)
• Ability to transfer an assignment from a 1D spectrum to a 2D spectrum and vice versa
• Use DEPT information in 2D verification

Visualization

• Cut and paste into other applications with high resolution
• Adjust the threshold using the mouse-wheel for vertical scaling of spectrum
• Synchronize the axes of 1D and 2D spectra
• Zoom window for 2D spectra
  • Zoom in proportional to the spectrum window

Processing

• Preview the FT of a 2D spectrum
  • View the FT based on the parameters before processing
• Enhanced FT dialog box
  • The data in this dialog box has been reordered according to a logical sequence of actions
• FID Multiplier
  • Multiply the first point of an FID to suppress solvent signals
• Bucket Integration
  • Support for metabonomics. Define the number and width of buckets in the F1 and F2 dimensions
• Color-coded gridlines
• Enhanced peak picking using gridlines
  • Peak labels are located on gridline intersections as opposed to peak maxima in previous versions
• Use user assignment during verification procedure
  • Manual assignments can be used for spectrum prediction and verification

Input/Output

• Automatically obtain summary information when importing complex vendor formats using multiple directories
• Preview spectra when importing or exporting