ACD/CNMR Predictor
Integration
In addition to ACD/CNMR Predictor being a standalone, fully functioning prediction engine, there remain several other products that complement the Predictor to provide a more comprehensive solution based on the customer's scientific and computer deployment needs. Read below for more information on the tasks that can be achieved through integration or implementation of other ACD/Labs products.
Internal Database Access
The CNMR predictions are based on correlation algorithms and a comprehensive database of chemical shifts and coupling constants that has rapidly grown through the development of each version. Look at the timelines below to evaluate our advances in database content since version 4.5.
| Year |
2000 |
2001 |
2002 |
2003 |
2004 |
2005 |
2006 |
| Release |
Version 4.5 |
Version 5.0 |
Version 6.0 |
Version 7.0 |
Version 8.0 |
Version 9.0 |
Version 10.0 |
| # of Chemical Shifts |
1,200,000 |
1,500,000 |
1,700,000 |
1,850,000 |
2,017,000 |
2,160,000 |
2,351,000 |
ACD/CNMR DB is a separate module, which allows you to gain access to our prediction database containing structures and assigned spectra for over 186,000 compounds. The fully searchable database also includes original literature references, molecular formulae, molecular weights, and an IUPAC names. Find out how to take advantage of this database by downloading the demo movie Working with the CNMR Internal Database.
Computer Assisted Structure Verification
Since the goal of NMR prediction is most often structure verification and assistance in interpretation, a prediction software package should be able to link to the experimental spectrum.
Computer Assisted Structure Verification (CASV) allows you to check the correspondence of your chemical structure with the experimental spectrum in a semi-automated fashion through the comparison of experimental and predicted chemical shifts, and precise matching of multiplet properties.
By integrating ACD/1D NMR Processor with ACD/CNMR Predictor, Computer Assisted Verification can become a reality.
Variety of Access Options
ACD/Labs Add-ins for ISIS will place tables of shifts and coupling constants as well as entire predicted spectra, in the ISIS/Base interface.
What if the software should be actively used by 25+ chemists?
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