Journal of Analytical Chemistry

, Volume 55, Issue 5, pp 417–425 | Cite as

Methodology of computer-assisted identification of substances using information retrieval systems

  • V. I. Vershinin
Feature Articles


The methodology of substance identification has been analyzed on the basis of a review of publications on computer-assisted qualitative analysis of mixtures using databases and information retrieval systems. A system of terms necessary for the development of an identification theory is proposed. The system is not oriented to any particular method. The most important aspects of the study seem to be calculations of identification criteria based on the probability theory and purposeful selection of more characteristic search attributes.


Phenanthrene Pure Substance Information Retrieval System Polynuclear Aromatic Hydrocarbon Random Coincidence 
These keywords were added by machine and not by the authors. This process is experimental and the keywords may be updated as the learning algorithm improves.


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  1. 1.
    Lyalikov, Yu.S. and Klyachko, Yu.A.,Teoreticheskie osnovy sovremennogo kachestvennogo analiza (Theoretical Fundamentals of Modem Qualitative Analysis), Moscow: Khimiya, 1978.Google Scholar
  2. 2.
    Shriner, R., Fuson, R., and Curtin, D.,Systematic Identification of Organic Compounds, New York: Wiley, 1980. Translated under the titleIdentifikatsiya organicheskikh soedinenii Moscow: Mir, 1983.Google Scholar
  3. 3.
    Jurs, P.C. and Izenhour, T.L.,Chemical Applications of Pattern Recognition, New York: Wiley, 1975. Translated under the titleRaspoznavanie obrazov vkhimii, Moscow: Mir, 1977.Google Scholar
  4. 4.
    Elyashberg, M.E., Gribov, L.A., and Serov, V.V.,Molekulyarnyi spektral’nyi analiz i EVM (Molecular Spectral Analysis and Computers), Moscow: Nauka, 1980.Google Scholar
  5. 5.
    Khots, M.S., inMatematicheskie metody i EVM v analiticheskoi khimii (Mathematical Methods and Computers in Analytical Chemistry), Moscow: Nauka, 1989, p. 87.Google Scholar
  6. 6.
    Kane, I.A., Konson, E.D., Nakhmanson, M.S.,et al.,Appar. Metody Rentgenovskogo Anal., 1984, no. 32, p. 62.Google Scholar
  7. 7.
    Frevel, L.K.,Anal. Chem., 1965, vol. 37, no. 4, p. 471.CrossRefGoogle Scholar
  8. 8.
    Erley, D.S.,Anal. Chem., 1968, no. 6, p. 894.Google Scholar
  9. 9.
    McLafferty, F.W.,Interpretation of Mass-Spectra, Reading: Addison-Wesley, 1973.Google Scholar
  10. 10.
    Zupan, J.,Anal. Chim. Acta, 1978, vol. 103, no. 4, p. 273.CrossRefGoogle Scholar
  11. 11.
    Sato, Y. and Kira, K., US Patent 5418 826, 1995.Google Scholar
  12. 12.
    Below, E. and Burmann, M.,J. Liq. Chromatogr., 1994, vol. 17, no. 20, p. 4131.CrossRefGoogle Scholar
  13. 13.
    Stauffler, D. and McLafferty, S., Abstracts of Papers,Pittsburgh Conf. Anal. Chem. Appl. Spectrosc., Atlanta,1993, Atlanta, 1993, p. 065P.Google Scholar
  14. 14.
    Stein, E., Abstracts of Papers,Pittsburgh Conf. Anal. Chem. Appl. Spectrosc., Chicago, 1994, Chicago, 1994, p. 674.Google Scholar
  15. 15.
    Derendyaev, B.G. and Lebedev, K.S., inMatematicheskie metody i EVM v analiticheskoi khimii (Mathematical Methods and Computers in Analytical Chemistry), Moscow: Nauka, 1989, p. 110.Google Scholar
  16. 16.
    Vershinin, V.I., inMatematicheskie metody i EVM v analiticheskoi khimii (Mathematical Methods and Computers in Analytical Chemistry), Moscow: Nauka, 1989, p. 123.Google Scholar
  17. 17.
    Domokos, L. and Henneberg, D.,Anal. Chim. Acta, 1984, vol. 165, p. 75.CrossRefGoogle Scholar
  18. 18.
    Aarnio, P.A., Ala-Heikkila, J.J., Hakulinen, T.T.,et al., J. Radioanal. Nucl. Chem. Art., 1995, vol. 193, no. 2, p. 219.CrossRefGoogle Scholar
  19. 19.
    McLafferty, F.W., Hertel, R.H., and Villwook, R.D.,Org. Mass Spectrom., 1974, vol. 9, no. 7, p. 690.CrossRefGoogle Scholar
  20. 20.
    Dozmorov, S.V., Shalaeva, M.E., and Sizikov, A.M.,lnformatsionno-poiskovaya sistema na baze katalogov mass-spektrov nizkogo razresheniya (Information Retrieval System Based on Catalogues of Low-Resolution Mass Spectra), Available from VINITI, 1983, Minsk, no. 7053-83.Google Scholar
  21. 21.
    Malov, V.M., Shchedrin, B.M., and Burova, E.M.,EVM v analiticheskoi khimii (annotatsii programm) (Computers in Analytical Chemistry: Annotations of Programs), Moscow: Vernadsky Inst. Geokhim. Analit. Khim., 1987, p. 27.Google Scholar
  22. 22.
    Burova, E.M., Zhidkov, N.P., Zubenko, V.V.,et al, Dokl. Akad. Nauk SSSR, 1977, vol. 232, no. 5, p. 1066.Google Scholar
  23. 23.
    Codding, E.G. and Horlick, G.,Appl. Spectrosc., 1973, vol. 27, no. 5, p. 366.CrossRefGoogle Scholar
  24. 24.
    Kwiatkowski, J. and Riepe, W.,Anal. Chim. Acta, 1982, vol. 135, p. 285.CrossRefGoogle Scholar
  25. 25.
    Johnson, G.G. and Vand., V.Adv. X-Ray Analysis, 1968, vol. 11, p. 376.Google Scholar
  26. 26.
    Pesyna, G.M., Venkataraghavan, R., and Dayringer, H.E.,Anal. Chem., vol. 48, no. 9, p. 1362.Google Scholar
  27. 27.
    Marquart, R.G. and Katznelson, I.,J. Appl. Crystallogr., 1979, vol. 12, no. 10, p. 629.CrossRefGoogle Scholar
  28. 28.
    Burova, E.M. and Umanskii, M.M.,Appar. Metody Rentgenovskogo Anal., 1979, no. 22, p. 3.Google Scholar
  29. 29.
    Nakhmanson, M.S. and Chernyi, Yu.A.,Zavod. Lab., 1985, vol. 53, no. 5, p. 23.Google Scholar
  30. 30.
    Stadalius, M.A. and Gold, H.S.,Anal. Chem., 1983, vol. 55, no. 1, p. 49.CrossRefGoogle Scholar
  31. 31.
    Konson, E.D., Nakhmanson, M.S., and Stepanova, N.V.,Appar. Metody Rentgenovskogo Anal., 1983, no. 31, p. 54.Google Scholar
  32. 32.
    Vila, E., Bermudes-Polonio, J., and Jimenes-Seco, J.I.,X-ray Spectrom., 1984, vol. 13, no. 4, p. 187.CrossRefGoogle Scholar
  33. 33.
    Stauffler, D.B., McLafferty, F.W.,et al., Anal. Chem., 1985, vol. 57, no. 6, p. 1056.CrossRefGoogle Scholar
  34. 34.
    Vershinin, V.I., Dozmorov, S.V., and Ovechkin, A.B.,Zh. Anal. Khim., 1985, vol. 40, no. 5, p. 2249.Google Scholar
  35. 35.
    Rossi, T.M. and Warner, I.M.,Appl. Spectrosc, 1985, vol. 39, no. 6, p. 949.CrossRefGoogle Scholar
  36. 36.
    Puscar, M.A. and Levine, S.P.,Anal. Chem., 1986, vol. 58, no. 9, p. 1981.CrossRefGoogle Scholar
  37. 37.
    Vershinin, V.I., Kaizer, L.V., Negodova, V.V.,et al., Zh. prikl. spektroskopii, 1990, vol. 53, no. 1, p. 110.Google Scholar
  38. 38.
    Vershinin, V.I., Tselishchev, V.A., and Chirkova, E.A.,Zh. Anal. Khim., 1993, vol. 48, no. 5, p. 919.Google Scholar
  39. 39.
    Brown, Ch.W. and Okafor, A., Abstracts of Papers,Pittsburgh Conf. Anal. Chem. Appl. Spectrosc., Atlanta, 1993, Atlanta, 1993, p. 973.Google Scholar
  40. 40.
    Kuz’min, N.M.,Kontsentrirovanie v organicheskom analize (Preconcentration in the Analysis of Organic Compounds), Moscow: Nauka, 1990, p. 78.Google Scholar
  41. 41.
    Grotch, S.L.,Anal. Chem., 1970, vol. 42, no. 11, p. 1214.CrossRefGoogle Scholar
  42. 42.
    Vigdergauz, M.S., Arutyunov, Yu.I., Kurbatova, S.V.,et al., Zh. Anal. Khim., 1994, vol. 49, no. 10, p. 1073.Google Scholar
  43. 43.
    Vigdergauz, M.S., Semenchenko, L.V., Ezrets, V.A., and Bogoslovskii, Yu.N.,Kachestvennyi gazokhromatograficheskii analiz (Qualitative Gas-Chromatographic Analysis), Moscow: Nauka, 1978.Google Scholar
  44. 44.
    Vershinin, V.I.,Khim. Interes. Ust. Razv., 1995, vol. 3, no. 3, p. 245.Google Scholar
  45. 45.
    Statheropoulos, M. and Georgakopoulos, C.,Anal. Chim. Acta, 1993, vol. 279, no. 2, p. 323.CrossRefGoogle Scholar
  46. 46.
    Teplitskaya, T.A., Vershinin, V.I., and Ovechkin, A.B.,Zh. Anal. Khim., 1982, vol. 37, no. 7, p. 1256.Google Scholar
  47. 47.
    Vershinin, V.I. and Sanina, O.V.,Zh. Prikl. Spektrosk., 1988, vol. 48, no. 2, p. 248.Google Scholar
  48. 48.
    Wrabetz, K.,Fresenius’ Z. Anal. Chem., 1976, vol. 272, no. 2, p. 135.CrossRefGoogle Scholar
  49. 49.
    Sovetskii entsiklopedicheskii slovar’ (Soviet Encyclopedia), Moscow: Sovetskaya Entsyklopediya, 1980, p. 481.Google Scholar
  50. 50.
    Popov, A.A.,Khimicheskaya entsiklopediya (Chemical Encyclopedia), Moscow: Sovetskaya Entsyklopediya, 1990, vol. 2, p. 346.Google Scholar
  51. 51.
    Pugovkin, N.M., Ol’khovik, G.A., and Vylegzhanin, O.N.,Zh. Prikl. Spektrosk., 1982, vol. 36, no. 5, p. 766.Google Scholar
  52. 52.
    Pickering, W.F.,Modern Analytical Chemistry, New York: Marcel Dekker, 1971. Translated under the titleSovremennaya analiticheskaya khimiya, Moscow: Khimiya, 1977, p. 97.Google Scholar
  53. 53.
    Murashova, V.M., Tananaeva, A.N., and Khovyakova, R.F.,Kachestvennyi khimicheskii drobnyi analiz (Qualitative Chemical Separate Analysis), Moscow: Khimiya, 1976, p. 12.Google Scholar
  54. 54.
    Stolyarov, B.V., Savinov, I.M., and Vitenberg, A.G.,Rukovodstvo k prakticheskim rabotam po gazovoi khromatografii (A Guide for Laboratory Works on Gas Chromatography), Leningrad: Khimiya, 1988, p. 179.Google Scholar
  55. 55.
    Date, C.J.,An introduction to Database Systems, Reading: Addison-Wesley, 1979. Translated under the titleVvedenie v sistemy baz dannykh, Moscow: Nauka, 1980.Google Scholar
  56. 56.
    Ovcharov, L.A. and Seletkov, S.N.,Avtomatizimvannye banki dannykh (Automated Data Banks), Moscow: Finansy i Statistika, 1982.Google Scholar
  57. 57.
    Volkov, V.V., inMatematicheskie metody i EVM vanaliticheskoi khimii (Mathematical Methods and Computers in Analytical Chemistry), Moscow: Nauka, 1989, p. 42.Google Scholar
  58. 58.
    Khots, M.S., Mass-Spectrometric Analysis of Multicomponent Mixtures of Organic Substances and Its Mathematical Support,Doctoral (Phys.-Math.) Dissertation, Moscow, 1986.Google Scholar
  59. 59.
    Vershinin, V.I. and Dozmorov, S.V.,Zh. Prikl. Spektrosk., 1985, vol. 42, no. 6, p. 944.Google Scholar
  60. 60.
    Grogg-Sulser, K., Helmin, H.J., and Clerc, J.,J. Chromatogr., 1995, nos. 1–2, part 2, p. 121.Google Scholar
  61. 61.
    Vershinin, V.I., Topchii, V.A., and Naumov, S.E.,Zh. Anal. Khim., 1987, vol. 42, no. 5, p. 837.Google Scholar
  62. 62.
    Vershinin, V.I. and Topchii, V.A.,Zh. Anal. Khim., 1989, vol. 44, no. 6, p. 1085.Google Scholar
  63. 63.
    Vershinin, V.I. and Khesina, A.Ya.,Vestn. Omsk, Univ., 1998, no. 1(7), p. 32.Google Scholar
  64. 64.
    Liang, X.M., Wu, W.Z., and Schramm, K.W.,Fresenius J. Anal. Chem., 1996, vol. 354, no. 3, p. 362.Google Scholar

Copyright information

© MAIK “Nauka/Interperiodica” 2000

Authors and Affiliations

  • V. I. Vershinin
    • 1
  1. 1.Omsk State UniversityOmskRussia

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