Structure verification tool

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Mbook Verify is a new developing approach for structure verification by NMR and MS. It evaluates a series of elements (GSD, solvent recognition, novel similarity measure, multiplets and chemical shift predictions) and applies a scoring system to return a ‘Yes/No/I don´t know’ answer. This makes it a very powerful screening system useful for chemists who need to validate decisions as to the structure corresponding to their experiments, either in single or batch mode.

It is very easy to run a verification in Mbook. Once you have uploaded your analytical data 1H, 13C, HSQC or MS (alone or combined) into the characterization section associated to a molecular structure of your reaction scheme, (see our ‘getting started’ guide and other tutorials) basically you just need to press the ‘Verification’ button:

A new window asking you to select the required spectra and the expected purity as seen below:

Then all you need to do is to click on the ‘Verify’ button to obtain the results:

You can click on the ‘Preview’ button to check the assignments done in your spectra through the different pages:

Within the preview panel you can also click on the ‘Parameters’ tab and to see a summary report of the verification:

If you have any trouble running the verification tool please do not hesitate to contact us at support@mestrelab.com

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Enrique Sánchez

Scientific Content Editor in Mestrelab Research S.L. Read his profile here.

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