Chemia Analityczna Volume 46, Number 5 
(September - October 2001)

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

by J. Koziol1 and K. Varmuza2

1Department of Physical Chemistry, Faculty of Chemistry, Rzeszow University of Technology, 6 Powstancow Warszawy Avenue, 35-041 Rzeszow, Poland
2Laboratory of Chemometrics, Institute of Food Chemistry, Vienna University of Technology, Getreidemarkt 9/160, A-1060 Vienna, Austria
 

Key words:  structural identification, mass spectroscopy of organic compounds, knowledge engineering, rule-based systems

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 relation 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.


backback to table of contents