Automated Structure Verification Using NMR

Chemical structure verification by NMR is one of the fundamental practices in synthetic chemistry. From the synthetic chemist all the way to the expert NMR spectroscopist, structure verification is an important part—and frequently a bottleneck, in the organizational workflow.

ACD/Labs Automated Structure Verification (ASV) system effectively reduces this bottleneck by automating the process of assessing the fit between proposed structure and experimental data. Our system's ultimate goal is to automate analysis of simple cases, and identify a manageable subset of compounds that require additional review.

  • Unambiguously identify more than 90% of correct structures when using both 1D and 2D 1H–13C HSQC NMR spectra
  • When using only 1D NMR data, automatically evaluate over 65% of the spectra, leaving only 35% requiring manual interpretation

How It Works

The ASV system compares the chemical shifts, intensities, and multiplicities of signals in an experimental NMR spectrum with those properties predicted from a proposed chemical structure, and returns a 'match factor' which is used to classify each spectrum-to-structure match as consistent, ambiguous, or inconsistent. Only ambiguous results require manual interpretation, removing a large part of the structure verification bottleneck from your workflow.

Automated Structure Verification Using NMR

Benefits

  • Improved productivity for chemists through automation of routine structure confirmation.
  • Higher quality compound libraries—the system verifies structures automatically, and identifies problematic spectra-structure matches for manual expert review.
    ACD/Labs ASV was used to automatically evaluate >15,000 1H NMR spectra in the Aldrich FT-NMR Library, correctly identifying 88% of the compounds. Manual review of the flagged spectra revealed 63 incorrect structures (8%) which were revised by Aldrich. Click here to read more.

As the burden of structure confirmation has shifted to synthetic bench chemists in the last decade, ACD/Labs has been dedicated to optimizing and improving various aspects of NMR processing, analysis, and prediction, while automating the evaluation of spectra and structures to increase productivity. Download Making Automated Structure Verification a Reality, which details our milestones on this decade-long journey.