ACD/NMR Predictors include predictions for the following nuclei—1H, 13C, 15N, 19F, and 31P—for 1D spectra, and 1H and 13C (and 15N) for 2D spectrum prediction. With the simple input of a chemical structure, you can predict NMR spectra in seconds. All predictors use both HOSE code and neural net algorithms to provide the most accurate chemical shifts in the prediction of spectra also taking into account stereochemistry. All NMR predictors also include full processing functionality, and the ability to train predictions with your own experimental data.
Features of the NMR Predictors
• Calculate and display accurate chemical shifts and coupling constants for 1H, 13C, 15N, 19F, and 31P
• Solvent specific prediction of 1H and 13C spectra
• Recognize tautomeric forms before prediction
• Process experimental spectra from a variety of NMR data formats
• Train the predictors with experimental data to improve prediction accuracy in novel and proprietary chemical spaces
• Automatically verify and assign experimental spectra when a structure is attached with one button click.
Benefits of the NMR Predictors
• Ease interpretation of spectra for non-routine experiments and complex structures
• Quickly verify and auto assign experimental spectra to a chemical structure
• Reduce instrument time by estimating 15N chemical shifts and narrowing down the experimental acquisition range for these experiments.
• Visualize and compare predicted and experimental spectra on the same screen
• Use the software as a teaching tool by generating simulated spectra and hiding the associated chemical structure
• Easily build a central fully searchable repository of NMR data, in the form of the User (training) Database