Verifications in Single Mode
Running verifications in single mode is really easy with Mnova Just import a set of spectra (any combination of a 1H spectrum, a HSQC and a LCMS or GCMS) and a single structure (.mol or .sdf). Once the data have been imported, invoke the ‘Analysis/Verification/Verification’ menu. In the example below, we will use just a 1H-NMR spectrum:
Once you have selected ‘Analysis/Verification/Verification’; the ‘verification setup’ dialog box will be displayed:
Click on the OK button to get your spectrum, a table of verification results and the structure, annotated with color coded assignments (green is a good assignment, yellow is poorer assignment and red is a bad assignment but which still allows the software to make a total assignment of the structure).
Rank potential molecular candidates
Mnova Verify can be used to run one set of spectra against more than one potential structural candidate (or vice versa).
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:
You can use Mnova Verify to rank these 2 structural candidates on the basis of their NMR. To do so just run the ´Analysis/Verification´ command, but in this case make sure that the ´Verify one molecule against one spectrum´ option is unticked, as the count of structures and spectral groups to verify against differ:
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.