COMPLETE-SETS OF STRUCTURE FRAGMENTS FOR INTERPRETING IR-SPECTRA USING IR DATABASES

This paper studies the possibility of revealing various fragments (not given beforehand) in a structure by analyzing the structures selected from the database as a result of a retrieval by the IR spectrum of th e compound; the fragments range from those with two nodes (e.g., C=O, C=C) to those with some limited number of connected nodes. Tt is shown that complete fragment sets reflecting the composition of the selecte d compound (fragment compositions) contain the information about the s et of bonded fragments of the compound. Various factors affecting anal ysis of the compiled list of fragments are considered using a particul ar example. Different techniques for revealing structural information are discussed.