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

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

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) *.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 228,000 + 1.9 million +
13C 212,000 + 2.7 million +
15N 9,800 + 23,000 +
19F 19,000 + 36,000 +
31P 29,000 + 35,000 +

Full List of Prediction, Processing, and Databasing Features