A new approach to applications of pattern recognition methods in analytical chemistry. III. Search for spectral-structural correlations in mass spectra of organic compounds

A process of knowledge acquisition from a collection of mass spectra of org anic compounds is described. The knowledge is represented by means of corre lation, describing the relations between peaks or fragment ions vs characte ristic molecular subunits (substructures and functional groups. The informa tion obtained was used in the form of correlation tables for ail automatic conversion into the decision rules. This form of a knowledge base is suitab le for automatic interpretation of mass spectra within all expert system.