Computer Assisted Structure Elucidation—Workflows, Capabilities and Reliability, May 2, 2019 | ACD/Labs
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Webinar

Computer Assisted Structure Elucidation—Workflows, Capabilities and Reliability

May 2, 2019, 10:00 EST



Computer Assisted Structure Elucidation (CASE) was proposed as a technique in 1968 with the intention of using spectroscopic data and computing power to determine the structure of an unknown compound. It rapidly evolved into a method that relies on NMR spectra, mass spectra and other information. The aim of CASE is to always find the chemical structure that is the best fit to the spectral data.

CASE has repeatedly been proven to be a robust technique. In the past 20+ years it has been used to both solve and verify the structure of thousands of compounds. However, becoming comfortable with using a computer to assisst in structure elucidation can sometimes be an adjustment. This webinar is designed to introduce CASE and answer questions about its accuracy, time-saving aspects, and ease of use.

In this 45 minute webinar we cover the basic workflow for a typical computer assisted structure elucidation. This includes analyzing the available spectra and generating a Molecular Connectivity Diagram (MCD). We will also explore the options for structure generation and ranking of results. The three most common problems of this approach (unexpected correlations, spectral ambiguity/deficiency and symmetry) will be discussed together with the possible solutions. Finally we will present the different options for ranking the generated structure and how to increase the reliability of the ranking.

Intended Audience

  • Pharmacognosy students, fellows and professors
  • Chemists studying natural products
  • NMR Spectroscopists
  • Organic Chemists

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