Structure Verification with NMR Predictors


Chemical structure verification by NMR forms an important part of the analytical data workflow and presents a huge bottleneck throughout drug development. From the synthetic chemist to the expert NMR spectroscopist, each has the challenging task of interpreting large amounts of complex data.

With the help of NMR processing and verification tools using ACD/NMR Processor and Predictors, you can quickly verify the consistency of a proposed structure with your experimental spectral data, improve workflow efficiency, and increase productivity.

Reduce the burden of routine interpretation tasks for even the most complex structures and eliminate expensive downstream analyses performed on undesired structures.

How it Works:

  1. Import a 1D or 2D spectrum from any instrument for all major vendor formats.
  2. Process and analyze the NMR spectrum using ACD/NMR Processor.
  3. Draw a proposed structure in ACD/ChemSketch, or import a structure and attach it to the experimental spectrum.
  4. Visualize the best possible assignment for each experimental multiplet using MAP (Muliplet Assignment Preview).
  5. Automatically, or manually assign peaks in the spectrum to corresponding nuclei in the chemical structure.
  6. Click Verify to obtain a colour indicating 'match factor', classifying the structure-spectrum correlation as good, ambiguous, or poor.
  7. View side by side comparisons of experimental and predicted spectra.

Further improve the accuracy of predictions to novel and proprietary chemical space by training the databases of predictors with in-house experimental data.

Combined 1D and 2D NMR Structure Verification

Benefit from the simultaneous analysis of 1D and 2D NMR data supplementing greater precision through the use of 13C shifts, directly coupled proton shifts and stereoisomers.

Automated Verification for High-Throughput Environments

Automate the comparison of experimental NMR spectral data with predicted spectra from proposed structures, reducing the bottleneck steps taken during manual evaluations to unambiguously identify correct structures and increase turn-around time.

ACD/Labs structure verification tools using NMR Processor and Predictors will help you confirm accurate chemical structures quickly to increase data throughput and maximize instrument efficiency in an cost effective and productive manner.


To learn more about how these products can aid your research efforts contact us.