ACD/2D NMR Predictor

Integration

In addition to ACD/2D NMR 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.

ACD/NNMR

You can calculate the 2D spectrum for N,H COSY experiments and improve the 2D NMR predictions by entering your own measurements and assignments in the ACD/NNMR Predictor databases. Just build a database (XDB file) for compounds whose structures and chemical shifts you have determined, and then link this database to the 2D NMR Predictor. Watch the 2D NMR predictions improve for the class of structures you trained the databases with!

ACD/2D NMR Manager

The multiple data display in ACD/2D NMR Manager permits you to compare the predicted 2D NMR spectrum side-by-side with the experimental one. You can synchronize the axes of the experimental and predicted spectra as well as overlaying them. Use the full capability of 2D NMR Predictor to perform automated verification to determine the correspondence between the attached structure and the experimental spectrum. With ACD/2D NMR Manager, you can build your own databases of active 2D NMR data and chemical structures. Furthermore, the experimental and predicted 2D spectra can be stored together within the same record.

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.