Trainable Software Includes the Full Processing Capability of ACD/Spectrus Processor
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:
- Individual purchase of 1H and/or 13C Predictors
- XNMR Suite—including 15N, 19F, and 31P Predictors
- NMR Predictor Suite—1D Predictors (1H, 13C, 15N, 19F, and 31P), and 2D Predictors (1H, 13C, and 15N).
Features
- 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
- Automatically verify and assign experimental spectra when a structure is attached with one button click.
- Train the predictors with experimental data to improve prediction accuracy in novel and proprietary chemical spaces
Benefits
- 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.
- 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
Additional Resources
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 ).
| Vendor | File Format |
|---|---|
| ACD/Labs | *.sk2 |
| Adobe Acrobat (output only) | |
| Symyx | *.mol, *.sdf, *.rxn |
| ChemDraw | *.chm, *.cdx |
| ISIS Sketch | *.skc |
| InChI | |
| SMILES | |
| 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 |
| Windows Metafile | *.wmf |
| ChemSketch 1.0 (input only) | *.mst, *.rtp |
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Learn more about: Internal Training Databases of the Predictors
Predictor Chemical Structures Chemical Shifts Coupling Constants C+H NMR Database 369,210 4,973,786 998,168 HNMR Database 260,342 2,401,629 908,473 CNMR Database 240,361 3,295,442 132,792 NNMR Database 10,216 24,277 5,077 FNMR Database 26,069 49,081 57,662 PNMR Database 31,102 37,911 42,364