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Interpretation of IR spectra using complete sets of fragment compositions and an ir search system. 2. Determination of microfragment compositions of organic compounds

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Abstract

Identification of fragments of organic compounds by the IR spectra of the latter using complete sets of fragments and an IR database of more than 11,000 complete spectra and structures of organic compounds is treated. Probability and reliability of identification are estimated, and types of revealed fragments are examined. For many fragments, automatic identification is possible. The influence of the threshold and nonrandom occurrences of the fragment in the resulting list of structures on the efficiency of identification are considered. The reliability of identification is justified statistically.

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Authors and Affiliations

  1. Novosibirsk Institute of Organic Chemistry, Siberian Branch, Russian Academy of Sciences, Russia

    V. N. Piottukh-Peletskii, B. G. Derendyaev & T. F. Bogdanova

  2. Scientific and Technical Center of Chemical Informatics, Russia

    V. N. Piottukh-Peletskii, B. G. Derendyaev & T. F. Bogdanova

Authors
  1. V. N. Piottukh-Peletskii
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  2. B. G. Derendyaev
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  3. T. F. Bogdanova
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Translated fromZhurnal Struktumoi Khimii, Vol. 38, No. 1, pp. 155–166, January–February, 1997.

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Piottukh-Peletskii, V.N., Derendyaev, B.G. & Bogdanova, T.F. Interpretation of IR spectra using complete sets of fragment compositions and an ir search system. 2. Determination of microfragment compositions of organic compounds. J Struct Chem 38, 126–134 (1997). https://doi.org/10.1007/BF02768818

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  • DOI: https://doi.org/10.1007/BF02768818

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