Structure Verification with ACD/Spectrus Processor :: ACD/Labs
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Structure Verification with ACD/Spectrus Processor

Access to the industry's leading NMR predictions directly within Spectrus Processor

One of the most powerful features in ACD/Spectrus Processor is the ability to perform structure verification with one click; to confirm the correspondence between a chemical structure and the experimental NMR data.

The powerful set of features in ACD/Spectrus Processor can be further complimented with the ability to generate predicted spectra directly in the Processor interface for quick and easy comparisons between experimental and predicted spectra.

  • When a chemical structure is present in Spectrus Processor, a predicted spectrum for comparison is only a click away.

    When a chemical structure is present in Spectrus Processor, a predicted spectrum for comparison is only a click away.

  • Experimental and Predicted spectra can be synchronized for easy comparison and to spot inconsistencies.

    Experimental and Predicted spectra can be synchronized for easy comparison and to spot inconsistencies.

  • Predicted Chemical shifts can also be highlighted directly on atoms on the chemical structure.

    Predicted Chemical shifts can also be highlighted directly on atoms on the chemical structure.

  • Modifications can be made to the structure and predicted chemical shifts are modified on the fly.

    Modifications can be made to the structure and predicted chemical shifts are modified on the fly.

  • All NMR Predictors can trained with experimental chemical shifts and assignments to improve the prediction accuracy.

    All NMR Predictors can trained with experimental chemical shifts and assignments to improve the prediction accuracy.

With the simple input of a chemical structure in the drawing interface of Spectrus Processor, NMR spectra complete with chemical shift and coupling constant information are generated within seconds.

NMR prediction capabilities are available for 1H, 13C, 15N, 19F, and 31P nuclei, as well as 2D NMR predictions for both homonuclear and heteronuclear experiments.

A variety of different prediction algorithms are available to choose from including both HOSE code and neural net algorithms to provide the most accurate chemical shifts in the prediction of spectra also taking into account stereochemistry.

Combining ACD/Spectrus Processor and NMR Predictors makes structure verification easier and more accessible than ever before. Learn more about our NMR Predictors here.

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