Taking the Bias Out of NMR Structure Verification :: November 8, 2017 :: ACD/Labs
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Webinar

Taking the Bias Out of NMR Structure Verification

November 8, 2017



Structure verification is a key activity that an NMR spectroscopist undertakes every day. Reliably labelling structures as 'correct' or 'incorrect' is not always an easy task and is often entrusted to automated systems for execution. It is not uncommon, however, that the proposed structure that the recorded dataset is to be checked against is biased by the chemist submitting it. Several recent developments have been made in an attempt to reduce this bias, like using multiple 2D spectra and employing Combined Concurrent Verification. Even with these advances, however, initial bias from the chemist may skew the proposed structure and produce a false positive result.

With Unbiased Verification this initial bias is removed, and experimental data is used to generate chemical structures using a Computer Assisted Structure Elucidation system. The entire process is seamless to setup and will produce a quality ranked list of structures that best match the spectra.

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Intended Audience

  • Users of manual or automated structure verification by NMR who want to have maximum confidence in their results and avoid false positives
  • NMR trainers/instructors who want to see examples of misleading NMR data and how to avoid it