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.
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Additional information
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
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Piottukh-Peletskii, V.N., Bogdanova, T.F. & Derendyaev, B.G. Complete sets of structure fragments for interpreting IR spectra using IR databases. J Struct Chem 37, 323–331 (1996). https://doi.org/10.1007/BF02591063
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DOI: https://doi.org/10.1007/BF02591063