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.
The predictors are available as three distinct packages:
Individual purchase of 1H and/or 13C predictor
XNMR Suite—including 15N, 19F, and 31P predictors
NMR Predictor Suite—1H, 13C, 15N, 19F, 31P, and 2D NMR predictor.
Chemical structures, imported from a variety of formats (including SDfiles, molfiles, SMILES, InChI, etc.) or drawn directly with ACD/ChemSketch, can be used to predict NMR spectra (see a full list of supported import formats).
|Adobe Acrobat (output only)|
|Symyx||*.mol, *.sdf, *.rxn|
|Chemical Markup Language (output only)||*.cml|
|GIF image format||*.gif|
|PNG image format||*.png|
|JPG image format (input only)||*.jpg|
|Windows Bitmap||*.bmp, *.dib|
|Paintbrush (output only)||*.pcx|
|TIFF Bitmap (output only)||*.tif|
|HTML (output only)||*.html|
|ChemSketch 1.0 (input only)||*.mst, *.rtp|
Add-ins for ISIS and ChemDraw provide access to our predictions directly from alternative drawing packages, and allow for tables of shifts, coupling constants, and entire predicted spectra to be placed into ISIS/Base.
|Predictor||# Chemical Structure in Training DB||# Chemical Shifts in Training DB|