In the first webinar of our series, we start by matching the spectral data against the entries from open access databases to check if the compound has been previously identified and avoid repetition of work (dereplication).

The next step in structure determination is to verify the match between a proposed structure and the experimental NMR data. Depending on the confidence level needed, there are 3 levels of structure verification. For the highest confidence level in the structures and to remove human intervention, Unbiased Verification (UBV) is recommended. In this workflow, the molecular formula is the only given parameter extracted from the proposed structure of the sample and used by the software to select the best structure among all plausible structures. Finally, we will briefly introduce structure elucidation of unknown structures with CASE. This topic will be continued in detail in the following webinar.

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