ACD/NMR Predictors

Software for fast and accurate prediction of NMR spectra, chemical shifts, and coupling constants.

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.

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
  • 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

  • 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

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

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.

Learn more about: Internal Training Databases of the Predictors

Predictor # Chemical Structure in Training DB # Chemical Shifts in Training DB
1H 210,000 1.7 million
13C 191,900 2.5 million
15N 9,287 21,782
19F 17,018 35,349
31P 27,578 34,020

Full List of Prediction, Processing, and Databasing Features