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