ACD/Structure Verify

Product Code: Structure Verification
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Automated Structure Verification

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. Automated structure verification using ACD/Analytical Automation Suite effectively reduces this bottleneck by automating the process of assessing the fit between proposed structure and experimental data. Only the results that are ambiguous or inconsistent must be evaluated further manually, significantly reducing the overall time required to verify quantities of structures.

Evaluate over 65% of the spectra automatically using only 1D NMR data, leaving only 35% requiring manual interpretation
Unambiguously identify more than 90% of correct structures in a dataset using a combination of 1D and 2D ¹H–¹³C HSQC NMR spectra

How It Works

Compare

Automated structure verification compares the chemical shifts, intensities, and multiplicities of signals in an experimental NMR spectrum with those properties predicted from a proposed chemical structure.

Classify

A resulting ‘match factor’ is determined, and is used to classify each spectrum-to-structure match into one of three categories—consistent, ambiguous, or inconsistent.

Interpret

Only ambiguous results require manual interpretation, removing a large part of the structure verification bottleneck from your workflow. Results are consistent and unbiased, helping to maintain quality control.