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Modeling of IR Spectra of Compounds on the Basis of Analogy between Fragmental Compositions of Structures |
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| Authors: | V. N. Piottukh-Peletskii B. G. Derendyaev R. G. Zhbankov M. V. Korolevich |
| Affiliation: | (1) N. N. Vorozhtsov Novosibirsk Institute of Organic Chemistry, Siberian Branch of the Russian Academy of Sciences, Novosibirsk;(2) B. I. Stepanov Institute of Physics, National Academy of Sciences of Belarus, 70 F. Skorina Ave., Minsk, 220072, Belarus |
| Abstract: | The possibility of using representations of the structures of compounds in the form of nonisomorphic k-vertex connective fragments for modeling IR spectra of compounds with a given structure on the basis of the spectra of their close structural analogs selected from a database is shown. Statistical justification of the approach and examples of modeled spectra are given. |
| Keywords: | IR spectroscopy database structural similarity spectrum modeling |
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