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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.

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.


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.