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.
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Piottukh-Peletskii, V.N., Derendyaev, B.G., Zhbankov, R.G. et al. Modeling of IR Spectra of Compounds on the Basis of Analogy between Fragmental Compositions of Structures. Journal of Applied Spectroscopy 68, 699–702 (2001). https://doi.org/10.1023/A:1012598828227
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DOI: https://doi.org/10.1023/A:1012598828227