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C13Shift: a computer program for the prediction of carbon-13 NMR spectra based on an open set of additivity rules.

Ernö PretschAndras FurstMartin BadertscherRenate BuerginMorton E. Munk
Published in: J. Chem. Inf. Comput. Sci. (1992)
Keyphrases
  • nmr spectra
  • prediction accuracy
  • nuclear magnetic resonance
  • association rules
  • association rule mining
  • rule extraction
  • chemical compounds
  • data mining
  • machine learning