ACD/1D NMR Processor

What's New

Version 10.0 to 11.0

• Improved automated multiplet analysis
  • The algorithm used to automatically characterize coupling patterns and determine coupling constants has been improved
  • Better first-order multiplet recognition when significant roofing effects are observed
• Assignment quality preview (requires ACD/HNMR Predictor)
  • Uses NMR prediction to provide users with a real-time evaluation of assignment suitability
  • Individual atoms are colored green, yellow, or red when a user hovers over a multiplet
    • Green suggests a suitable match
    • Yellow suggests a potential match
    • Red suggests a poor match
  • Shows all possible atom assignments for any multiplet in the spectrum
• New verification diagnostics (requires ACD/HNMR Predictor)
  • Inconsistencies are now provided by the software when a structure verification does not pass:
    • Major inconsistencies occur when the software is unable to assign an atom to a multiplet during the verification routine
    • Minor inconsistencies occur when the software is not fully satisfied with an assignment and requires manual approval
    • These diagnostic messages provide the user with descriptive detail on why the verification was not successful
• View the Calculation Protocol (requires ACD/HNMR and/or CNMR 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
• Solvent-specific structure verification (requires ACD/HNMR and/or CNMR Predictor)
  • Users can now choose from a list of solvents to perform structure verification
  • When a solvent is selected, all database records that are not in the selected solvent will be omitted from consideration
• New formatting options for multiplet reports
  • Users can now automatically format their multiplet reports in several different journal formats
  • Users can also create their own customized journal formats for publications not currently supported
• Improved integral labels
  • A new integral labeling layout has been adopted to avoid overlapping integral labels on a spectrum
• New manual offset procedure for spectra in a series
  • When spectra are collected in a series, users can now change the visible locations of each spectrum with a simple click-and-drag
• Automatic detection for some solvents
  • When entering peak picking or shortcut mode, the software will identify signals for TMS, DMSO, Water in DMSO, and Methanol and automatically create dark regions
• Lock integrals for multiplets
  • Users now have the option to lock the integrals after they create a multiplet, so new multiplets that are created will not change the integration of the spectrum
• Assignment of diastereotopic protons
  • When assigning multiplets to methylene protons, users will now have the option to assign protons separately or together, with the prime and double prime markers (', ")
• 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
• Improved coloration options for spectra in a series
  • Three color schemas can now be applied to a spectral series
• Selectively show/hide spectra in a series
  • It is now possible to hide/show spectra from a series that are not immediately important through a check box
• 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

Download a PDF copy of the expanded details on What's New with ACD/1D NMR Processor, or contact your Account Manager or Distributor.

Version 9.0 to 10.0

• Shortcut Mode
  • New workflow that allows you to manually prepare an NMR spectrum as quickly as possible.
• New and Improved J-Coupler Interface
  • Easily delete a defined multiplet from within the J-Coupler dialog box
  • Multiplet is automatically reanalyzed each time a peak is created or deleted
  • Multiplet type is updated if you manually update a J-value
  • Integration and peak peaking will be automatically performed (if necessary) if you define a multiplet range during manual multiplet definition
  • Changes to multiplets are saved automatically
  • New coupling patterns have been added (quintet, sextet, septet)
• Structure Exchange Tool
  • Modify attached chemical structures without losing existing assignments.
• Intelligent Bucketing
  • Analyze thousands of 1D NMR spectra at once.

Version 8.0 to 9.0

Databasing

• 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

• Extract any user data fields when importing raw data
• Perform automatic phasing using only the zeroeth order parameter
• Manually phase spectra with vertical or horizontal mouse movements
• Copy and paste signal-to-noise values

Analysis

• Improved multiplet analysis and assignment
  • Resolve overlapping multiplets during J-Coupler analysis
  • Automatically or manually connect multiplets with the same coupling constants
  • Create color-coded 2J, 3J, and long range correlation arrows on attached chemical structures
  • Coupling guided manual assignments: the software guides manual assignment by comparing the J values for the chemical structure to the multiplet J values
• Improved verification
  • Verification reliability has been added to the verification results to account for peak overlap and hard to establish coupling patterns
  • Highlight verification results for each atom on the attached structure. The quality of the match is represented in the familiar green, yellow, and red verification results.
  • Automatically compare manual assignments to automatic assignments in a side-by-side window

Visualization

• Label spectra with color-coded multilayer annotations that can individually be toggled on and off
• Display select information directly in the spectrum windowpane