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

A New Approach to Application of the Pattern Recognition Methods in Analytical Chemistry. IV. Automatic Identification of Structural Fragments in Organic Compounds

by Z.S. Hippe1, A. Kerste2 and  K. Varmuza3

1University of Information Technology and Management, 2 Sucharskiego Street, 35-225, Rzeszow, Poland
2Department of Physical Chemistry, Faculty of Chemistry, Rzeszow University of Technology, 6 Powstancow Warszawy Avenue, 35-041 Rzeszow, Poland
3Laboratory of Chemometrics, Institute of Food Chemistry, Vienna University of Technology, Getreidemarkt 9/160, A-1060 Vienna, Austria
 

Key words:  computational intelligence, mass spectroscopy, rule-base reasoning

In this paper (part of sequence devoted to automatic identification of organic substructures [1,2]) a methodology of searching for optional classifiers for selected aromatic fragments embedded in organic molecules is briefly described. The developed methodology uses low-resolution mass spectra and employs computer program SCANKEE to create the databases of mass spectra and to search them to create spectrum-substructure correlation tables, and finnaly to convert automatically these tables into the rules database which enable effective concluding.


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