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Evaluation of the efficiency of the concurrent use of IR and mass spectrometry databases for structure elucidation

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Abstract

The applicability of structural analogy to structure elucidation of organic compounds by searching two molecular spectroscopy databases (DBs) is examined. Using structural analogy is based on the representation of DB structures as sets of structural fragments. Of primary concern are the structural fragments that are represented in the search results of both infrared (IR) and mass spectroscopy (MS) DBs. The statistically justified estimates of the efficiency of the combined search depending on the spectral similarity are given.

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Authors and Affiliations

  1. N. N. Vorozhtsov Institute of Organic Chemistry, Siberian Division, Russian Academy of Sciences, Novosibirsk, Russia

    T. A. Kornakova, T. F. Bogdanova & V. N. Piottukh-Peletskii

Authors
  1. T. A. Kornakova
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  2. T. F. Bogdanova
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  3. V. N. Piottukh-Peletskii
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Correspondence to T. A. Kornakova.

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Original Russian Text Copyright © 2008 by T. A. Kornakova, T. F. Bogdanova, and V. N. Piottukh-Peletskii

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Translated from Zhurnal Strukturnoi Khimii, Vol. 49, No. 2, pp. 238–248, March–April, 2008.

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Kornakova, T.A., Bogdanova, T.F. & Piottukh-Peletskii, V.N. Evaluation of the efficiency of the concurrent use of IR and mass spectrometry databases for structure elucidation. J Struct Chem 49, 224–234 (2008). https://doi.org/10.1007/s10947-008-0118-0

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  • DOI: https://doi.org/10.1007/s10947-008-0118-0

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