A new approach to applications of the pattern recognition methods in analytical chemistry - IV. Automatic identification of structural fragments in organic compounds
Zs. Hippe et al., A new approach to applications of the pattern recognition methods in analytical chemistry - IV. Automatic identification of structural fragments in organic compounds, CHEM ANAL, 46(5), 2001, pp. 735-743
In this paper (part of a sequence devoted to automatic identification of or
ganic substructures [1, 2]) a methodology of searching for optional classif
iers for selected aromatic fragments embedded in organic molecules is brief
ly described. The developed methodology uses low-resolution mass spectra an
d employs, computer program SCANKEE to create the databases of mass spectra
and to search them to create spectrum-substructure correlation tables, and
finally to convert automatically these tables into the rules data-base whi
ch enable effective concluding.