ACD/HNMR Predictor

Integration

In addition to ACD/HNMR Predictor being a standalone, fully functioning prediction engine, several other products 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 HNMR 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.

ACD/HNMR DB is a separate module, which allows you to gain access to our prediction database containing structures and assigned spectra for over 193,000 compounds. The fully searchable database also includes original literature references, molecular formulae, molecular weights, and IUPAC names. Find out how to take advantage of this database by downloading the demo movie Working with the HNMR 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.

ACD/HNMR Predictor's integrated 1D NMR processing lets you visualize the predicted ¹H NMR spectrum and compare it with the experimental spectrum on the same screen. This provides an easier way to evaluate the consistency of a spectrum to structure correlation.

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.