| Abstract: | 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 the compound; the fragments range from those with
two nodes (e.g., C=O, C=C) to those with some limited number of connected nodes. It is shown that complete fragment sets reflecting
the composition of the selected compound (fragment compositions) contain the information about the set of bonded fragments
of the compound. Various factors affecting analysis of the compiled list of fragments are considered using a particular example.
Different techniques for revealing structural information are discussed.
Scientific and Technical Center of Chemical Informatics, Novosibirsk Institute of Organic Chemistry, Siberian Branch, Russian
Academy of Sciences. Translated fromZhurnal Strukturnoi Khimii, Vol. 37, No. 2, pp. 368–378, March–April, 1996.
Translated by L. Smolina |
