ACD/Labs Add-ins for ISIS

Version 3.5 to 4.0

There are three main areas of improvements. These are related to

• Experimental Spectra Management & Display
• NMR Predictions
• LogD Predictions

Management and Display of Experimental Spectra

1.  Now you can select the type of interaction you want with SpecManager:
   • FID processing & assignment
   • Spectrum storage & management
   • CNMR assignment table storage
   • HNMR assignment table storage
   • Spectrum parameters storage
   The Add-in Wizard is then tailored to your choice.
   
   
2. You can also request the Add-in to combine experimental & calculated values in a single ISIS/Base table.
   
   
3. Now the Add-in offers a wide choice of spectral view display:
   • single scrollable box
   • single box with buttons to switch between different spectral techniques
   • multiple boxes (for each spectral technique)
   • multiple forms (display spectra of each spectral technique in separate ISIS forms that allows you to carry additional "specific" information for each technique)
     
     
4. The new Add-in is capable of storing multiple copies of the same type of spectra.
   
   
5. You can now go to SpecManager by a single click from the spectrum-display box.
   
   
6. The Copy to Report Editor transfers report information directly into the ISIS/Draw interface.
   
   
7. Now you can set ACD/NMR user databases (UDB) (that will be used for NMR predictions in SpecManager) directly in ISIS interface.
   
   
8. Several Spectral View Options for the experimental spectrum are now available:
   

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NMR Predictions

1. Now "simple" links to NMR predictors are available (no additional database fields are needed)
2. You can customize the Spectral View Options of the predicted spectrum:

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LogD Predictions

1. Now you can specify options for LogD prediction (pH values range; whether to assume ion-pair partitioning)
2. Within the ISIS interface, you can create, populate & incorporate the user database (UDB) into the calculation to improve accuracy of LogD prediction.
3. The Add-in permits you to update the ACD/UDB from the active ISIS database.

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Version 3.0 to 3.5

1. The Add-in can display experimental and calculated CNMR and HNMR spectra as pictures in the ISIS/Base forms.
2. The Add-in is now fully integrated with ACD/SpecManager: auto-processing of FIDs to spectra, FIDs assignment and spectra storing, seamless transfer of FIDs and spectra to the ACD/SpecManager Window and vice versa, experimental shifts assignment, storing and update.
3. CNMR, HNMR and LogD predictors can be easily trained now from ISIS/Base interface.
4. Full compatibility with 32-bit versions of ISIS/Base and ISIS/Draw.