ACD/NMR Predictors — Fast and Accurate Prediction of NMR Spectra, Chemical Shifts, and Coupling Constants | ACD/Labs.com
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ACD/NMR Predictors

Trainable Software Includes the Full Processing Capability of ACD/Spectrus Processor

Fast and Accurate Prediction of NMR Spectra, Chemical Shifts, and Coupling Constants with ACD/NMR Predictors
Fast and Accurate Prediction of NMR Spectra, Chemical Shifts, and Coupling Constants with ACD/NMR Predictors

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:

Features

Benefits

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) *.pdf
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

  1. Some file formats require the installation of ChemBasic Goodies, a separate download and installation for freeware users
  2. You can still input structures from unsupported formats by opening the file with another program and pasting it into ACD/ChemSketch as an OLE object

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