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Click here to download the Mnova document used on this tutorial.

It will be possible to build 1H, 13C and X nuclei (31P, 19F, 15N, 17O, 29Si) NMR databases from any Mnova document containing a molecular structure with the resulting assignments; which can be used to enhance the prediction results of similar structures.

Train NMR Predictions Tutorial 1

Building prediction databases is really easy, just open your NMR dataset with the molecular structure; make the assignments (‘Analysis/Manual Assignment’) and follow the menu ‘Predict/Update 1H User DB’.

This will display a new dialog box, from where you will be able to see some information about the molecular structure and the assignments.

Train NMR Predictions Tutorial 1

Here we can see the effect of having updated the prediction database. The blue spectrum corresponds with the original dataset, the green one with the original prediction (prior to the update of the Database) and the red one corresponds with the resulting predicted spectrum after having updated the database with the assigned experimental dataset. As you can see, now the prediction is even more accurate!

Train NMR Predictions Tutorial 2

Once you have built your assignments database, it will be possible to search for substructures in the user database. To do that, just load a molecular structure with assignments and follow the menu ‘Predict/Substructure Search’

Train NMR Predictions Tutorial 4

Last modified: October 8, 2013 by Olalla Lema