Rank potential molecular candidates

Mnova Verify can also be used to run one set of spectra against more than one potential structural candidate (or viceversa). Taking as an example a situation where we have one single spectra set (1H only, for example), as we can see in the figure below:

Mnova Verify will be able to rank these 2 structural candidates on the basis of their NMR. To do so, we would need to duplicate the NMR datasets inside the same document and run the Verification against the two molecules:

The software will run the spectral set against both structures and present the user with a score for each structural proposal, which may in many cases allow the user to differentiate between 2 possible candidate structures.

This is one of the areas where having the ability to combine NMR and MS data can prove very powerful. In the following example, 1H NMR alone does not distinguish between the structures on the total score, as the only difference is in a different nuclei (S or O) (although there are already some indications that one structural proposal has greater merit than the alternative in the quality of the assignments made by the verification module and reflected in the colour coding).

Should the user have MS data in this example, however, the difference between both proposals would be immediately obvious: