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Applicability of a mass spectrum-fragment composition database to structure elucidation of compounds

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Abstract

Representation of structures as complete sets of nonisomorphic k-vertex subgraphs (fragments) in mass spectrometric databases offers some new possibilities in structure elucidation of compounds by their mass spectra (determination of fragment composition). The results of searches by mass spectra of 300 compounds with known structures are used as an example to analyze the dependence of correct recognition of fragments on their threshold nonrandom occurrence in the resulting list of structures.

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Authors and Affiliations

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

    B. G. Derendyaev, V. N. Piottukh-Peletskii, S. A. Nekhoroshev, S. P. Kirshanskii, T. F. Bogdanova & L. I. Makarov

  2. S. L. Sobolev Institute of Mathematics, Siberian Branch, Russian Academy of Sciences, Russia

    B. G. Derendyaev, V. N. Piottukh-Peletskii, S. A. Nekhoroshev, S. P. Kirshanskii, T. F. Bogdanova & L. I. Makarov

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  1. B. G. Derendyaev
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  2. V. N. Piottukh-Peletskii
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  3. S. A. Nekhoroshev
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  4. S. P. Kirshanskii
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  5. T. F. Bogdanova
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  6. L. I. Makarov
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Derendyaev, B.G., Piottukh-Peletskii, V.N., Nekhoroshev, S.A. et al. Applicability of a mass spectrum-fragment composition database to structure elucidation of compounds. J Struct Chem 40, 589–593 (1999). https://doi.org/10.1007/BF02700722

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  • DOI: https://doi.org/10.1007/BF02700722

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