ACD/2D NMR Expert
What's New
NOTE: Please refer to What's New in ACD/NMR Processor,
ACD/1D NMR Manager,
ACD/NMR Workbook,
ACD/HNMR Predictor,
ACD/CNMR Predictor, and
ACD/2D NMR Predictor as these products are included when purchasing ACD/2D NMR Expert.
- View improved automated multiplet analysis
- View the Calculation Protocol
- 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 users to evaluate how many (and what types) of chemical structures were used to generate the predicted chemical shift
- 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 NMR correlation to line up with the 1D curve
- Referencing in the 1D curve is retained
- View database search results in the Processor window
- Color highlight search matches in database
For expanded details, contact your Account Manager or Distributor.
- Combined Verification
- Extracts chemical shift, integration, and multiplicity information from 1D and 2D NMR datasets to automatically evaluate spectrum-to-structure matches.
- Enhancements in the Verification Algorithms
- New match factor calculation was implemented to reduce the number of false positives
- Now uses only the worst multiplet matches
- New confidence factor was implemented to reduce the number of false positives
- Confidence factor depends on the coupling constants present and peak overlap
- Integration values are now taken into account
- Prevents multiple assignments to the same correlation
- Considers positive and negative phase in a multiplicity-edited 2D spectra
- Automated peak picking algorithm now uses symmetry, volume, multiplicity, and centre of gravity
- Improved recognition of diastereotopic protons
- Visualized Verification
- Quickly evaluate individual assignments with color-coded confidence thresholds on individual atoms on the structure
- Customized colors indicate which assignments should be manually evaluated
- Enhacements in automated multiplet analysis
- The performance of the multiplet analysis is crucial for automatic verification of a chemical structure
- Improvements in this algorithm significantly impact the accuracy of the verification process
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