With ACD/NMR Predictors, you can predict complete NMR spectra directly from a chemical structure. Simply input a structure from a file or the included ACD/ChemSketch interface, and receive full NMR spectra, chemical shifts, and coupling constants in seconds. Predicted spectra can also be directly compared with experimental data for more efficient structure verification.
All NMR Predictors use both HOSE code and neural net algorithms to provide the most accurate chemical shifts in the prediction of spectra, while also taking into account stereochemistry. The software also includes the full processing functionality of ACD/Spectrus Processor, plus the ability to train predictions with your own experimental data.
NMR Predictors are available as three distinct packages:
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|
|1H||253,000 +||2.2 million +|
|13C||233,000 +||3.1 million +|
|15N||10,000 +||24,000 +|
|19F||23,000 +||44,000 +|
|31P||30,000 +||37,000 +|