Reducing the Tedium of NMR Structure Confirmation

The amount of time spent on NMR data analysis and assignment may vary based on the knowledge of the chemist and the volume and complexities of the problem.

A Chemist may spend a significant amount of his/her time on the processing and analysis of their sample followed by structure confirmation. However if one can minimize the time spent from hours to minutes, the potential to do more valuable experiments increases a great deal.

ACD/Labs has been the industry standard for NMR processing and prediction for a number of years, evidenced by its large representation in major pharmaceutical and chemical companies around the world. By combining the capabilities of our processing and prediction modules, ACD/Labs has implemented Assisted Verification into its overall NMR software solution.

What is Assisted Verification?

Assisted Verification allows you to check the correspondence of your structure with the experimental spectrum in a semi-automated fashion through the comparison of experimental and predicted chemical shifts and precise matching of multiplet properties.

Assisted verification consists of the following steps:

1. Process and analyze an NMR spectrum (¹H or ¹³C)
2. Import or Draw a proposed structure in ACD/ChemSketch and attach it to the spectrum
3. Interactively assign the peaks in the spectrum to the corresponding nuclei (manually or automatically)
4. Verify the assignments with the click of a button to obtain structure confirmation!

In verifying the assignments, the software intuitively predicts an NMR spectrum based on the attached chemical structure and quantitatively measures the correspondence between the experimental spectrum and the chemical structure based on the predicted assignments. The number generated is a match factor that is coupled with a qualitative response describing the match (good, fair, or poor). You can define your own thresholds of acceptability to define when a match can be considered sufficient or when manual intervention is necessary.

Download the demo movie for Structure Verification

Assisted Verification is the direct result of combining the power of ACD/Labs NMR Predictors and Processors. ACD/1D NMR Processor is a vendor-neutral NMR spectrum processing tool that can perform all general processing and analysis features along with several advanced features such as multiplet analysis and assisted verification. ACD/NMR Predictors include the industry standard for ¹H and ¹³C NMR prediction.

For more information on our prediction accuracy, see our latest product comparison.