A New Approach to Applications of Pattern Recognition Methods in Analytical Chemistry. III. Search for Spectral-Structural Correlations in Mass Spectra of Organic Compounds

摘要

A process of knowledge acquisition from a collection of mass spectra of organic compounds is described. The knowledge is represented by means of correlation, describing the relations between peaks of fragment ions vs characteristic molecular subunits (substructures and functional groups). The information obtained was used in the form of correlation tables for an automatic conversion into the decision rules. This form of a knowledge base is suitable for automatic interpretation of mass spectra within an expert system.