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Structure Elucidation—3 Most Common Challenges with CASE and How to Approach Them

Computer Assisted Structure Elucidation (CASE) has evolved rapidly as a robust technique to identify the structure of an unknown compound. In the past two decades CASE has significantly contributed to the de novo structure elucidation of thousands of natural and synthesized compounds. The technique heavily relies on NMR spectra, given that a molecular formula (MF) has been determined by HR-MS and aims to find the chemical structure that best fits the spectral data. However, the process of using a computer to assist in structure elucidation can sometimes be challenging.

In this 45-minute webinar we will cover the typical workflow of CASE: generating Molecular Connectivity Diagram (MCD), options for structure generation and ranking of results. Additionally, we will explore the 3 most common problems of the technique: Non-Standard Correlations, spectral ambiguity/deficiency, and symmetry, along with the best approaches to overcome them for more efficiency. Finally, we will discuss how to increase the reliability of the structure rankings to obtain higher accuracy through the synergistic use of other techniques.

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