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Products Our Software Tools to Generate Information from Chemical Data
Prediction of Spectra
Prediction of Lipophilicity
Check of Consistency

Prediction of Spectra [online demo]

  • Prediction of 1H-NMR and 13C-NMR shift values based on additivity rules with outstanding quality
  • The 1H-NMR model set currently contains 700 base values and about 2000 increments
  • The 13C-NMR model is based on 4000 parameters
  • Seamless integration in widespread molecule editors like CambridgeSoft's ChemDraw, MDL's ISIS™/Draw
  • Standalone version with UpSol JUME editor

Prediction of Lipophilicity

  • TLogP estimates logarithmic octanol/water partition coefficients (log Kow) of uncharged organic compounds
  • Comes as a standalone version with UpSol JUME editor
  • TLogP uses topological and substructure coding to describe molecules. Local and global models of log Kow have been built in a database of organic molecules.
  • Automatic model building based on any user data
  • Batch calculation using SD-Files


  • The well known, comprehensive knowledge base for structure elucidation and organic spectroscopy
  • Covers 1H-NMR, 13C-NMR, MS, IR, and UV/VIS
  • Thousands of reference data, reference spectra, and literature references


  • Sophisticated structure generator for high end structure elucidation
  • Generates all chemically meaningful structures from structural fragments and user defined exclusion rules
  • Developed with the Arizona State University
  • Standard version comes with UpSol JUME editor, input and selections of fragments and rules can be done manually
  • Professional version comes with an automatic constraint generator, able to derive rules and structural fragments from spectra automatically

Check of Consistency

  • Automatically answers the question whether a given structure and a spectrum are mutually consistent
  • May be integrated into instrument software and data processing tools
  • Increases significantly the performance of screening techniques
  • Covers 1H-NMR, 13C-NMR, MS, and IR
  • Database Consistency Check: Quality control of large in-house spectroscopic databases to reliably detect erroneous records


  • Automated assignment of measured spectra to the appropriate molecules
  • Spectra are ranked according to the quality of their match based on a user-defined list of allowed molecule structures
  • Very fast screening of analytical samples
  • Covers 1H-NMR, 13C-NMR, MS, and IR

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