INTERPRETATION OF IR-SPECTRA USING COMPLETE-SETS OF STRUCTURE FRAGMENT COMPOSITIONS AND AN IR SEARCH SYSTEM .3. ANALYSIS OF LARGE FRAGMENTS

The results of identification of five-, six-, and seven-node fragments by the IR spectra of compounds are characterized by quantitative para meters: probability reliability, and types of fragments. This analysis is carried out using the database containing more than 11,000 complet e IR spectra and structures of organic compounds. It is analyzed how t he fractions of correct fragments in the search result depend on the t hreshold occurrence and nonrandomness of fragment selection. Examples of statistical reliability of the revealed fragments are given.