Prediction of mass spectra from structural information.

Johann Gasteiger Wolfgang Hanebeck Klaus-Peter Schulz

Published in: J. Chem. Inf. Comput. Sci. (1992)

Keyphrases

structural information
mass spectra
structural similarity
mass spectrometry
topological information
ovarian cancer
databases
artificial intelligence
similarity search
decision trees
three dimensional
database systems
training data
nearest neighbor
semantic information
decision rules