Make Safer, Faster, and More Independent Decisions with User-Assisted Structure Verification

Quickly confirm proposed chemical structures by checking the correspondence of your structure to the experimental spectrum with the help of NMR processing and verification software. Through the comparison of experimental and predicted chemical shifts, and precise matching of multiplet and integration properties, structures can be confirmed in seconds.

The User-Assisted Verification Process

Process and analyze an NMR spectrum (1H or 13C) using ACD/NMR Processor. Do this at the instrument, or remotely from any other computer in the lab, office or at home.

Draw a proposed structure in ACD/ChemSketch, or import one and attach it to the experimental spectrum.

Automatically, or manually assign peaks in the spectrum to corresponding nuclei in the chemical structure.

Click a button to verify the assignments and obtain a 'match factor' indicating whether the proposed structure is consistent with the experimental spectrum.

To verify assignments, the software intuitively predicts an NMR spectrum based on the attached chemical structure and takes a brute force approach to quantitatively measure the correlation between the experimental spectrum and the chemical structure based on the predicted assignments. The number generated—called a match factor—is then used to classify the correlation (good, fair, or poor). Define your own thresholds of acceptability to define when a match can be considered acceptable and when manual intervention is necessary.

Automated Verification for High-Throughput Environments

The Assisted Verification process can be further automated for use in high-throughput environments to eliminate the bottleneck that can occur when verifying chemical structures. Only ambiguous results require further, manual analysis by the spectroscopist, reducing the workload, and resulting in quicker turnaround time for chemists.

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