Automated Spectra Interpretation and Library Search Systems

  • J. T. Clerc
Part of the Modern Analytical Chemistry book series (MOAC)


Identification and structure elucidation of organic compounds is today mostly done with spectroscopic methods; the most popular methods include infrared spectroscopy (IR), mass spectrometry (MS), nuclear magnetic resonance spectroscopy (NMR), and spectroscopy in the ultraviolet and visible region of the electromagnetic spectrum (UV/vis).


Search System Inference Rule Structure Space Partial Structure Unknown Compound 


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  1. 1.
    J. T. Clerc and H. Koenitzer, in Data Processing in Chemistry (Z. Hippe, ed.), Elsevier, Amsterdam, 1981, p. 151.Google Scholar
  2. 2.
    W. Bremser and W. Fachinger, Magn. Res. Chem. 23, 1056 (1985).CrossRefGoogle Scholar
  3. 3.
    J. E. Dubois and Y. Sobel, J. Chem. Inf. Comput. Sci. 25, 326 (1985).CrossRefGoogle Scholar
  4. 4.
    V. V. Serov, L. A. Gribov, and M. E. Elyashberg, J. Mol. Struct. 129, 183 (1985).CrossRefGoogle Scholar
  5. 5.
    M. Jamroz, Z. Latek, and Z. Hippe, Anal. Chim. Acta (1987), in press.Google Scholar
  6. 6.
    Z. Hippe, J. Chem. Inf Comput. Sci. 25, 344 (1985).CrossRefGoogle Scholar
  7. 7.
    F. W. McLafferty and D. B. Stauffer, J. Chem. Inf. Comput. Sci. 25, 245 (1985).CrossRefGoogle Scholar
  8. 8.
    M. O. Trulson and M. E. Munk, Anal Chem.55, 2137 (1983).CrossRefGoogle Scholar
  9. 9.
    M. E. Munk, C. A. Shelly, H. B. Woodruff and M. O. Trulson, Fresenius Z. Anal. Chem. 313, 473 (1983).CrossRefGoogle Scholar
  10. 10.
    A. H. Lipkus and M. E. Munk, J. Chem. Inf. Comput. Sci. 25, 38 (1985).CrossRefGoogle Scholar
  11. 11.
    C. W. von der Lieth, J. Seil, I. Koehler and H. J. Opferkuch, Magn. Res. Chem. 23, 1048 (1985).CrossRefGoogle Scholar
  12. 12.
    S. Sasaki and Y. Kudo, J. Chem. Inf. Comput. Sci. 25, 252 (1985).CrossRefGoogle Scholar
  13. 13.
    M. Farkas, J. Markos, G. Szepesvary, G. Bartha, G. Szalontay and Z. Simon, Anal. Chim. Acta 133, 19 (1981).CrossRefGoogle Scholar
  14. 14.
    G. Sazlontay, Z. Csapo and Zs. Recsey, Acta Chim. Acad. Sci. Hung 111, (1982) 249.Google Scholar
  15. 15.
    H. B. Woodruff and G. M. Smith, Anal. Chem. 52, 2321 (1980).CrossRefGoogle Scholar
  16. 16.
    S. R. Lowry, XI. Beltsville Symposium in Agricultural Research. Beltsville Agricultural Research Center Beltsville, Maryland 20705, May 4–8, 1986.Google Scholar
  17. 17.
    L. A. Gribov and M. E. Elyashberg, CRC Crit. Rev. Anal. Chem. 8, 111 (1979).CrossRefGoogle Scholar
  18. 18.
    S. A. Tomellini, R. A. Hartwick, J. M. Stevenson and H. B. Woodruff, Anal. Chim. Acta 162, 227 (1984).CrossRefGoogle Scholar
  19. 19.
    S. A. Tomellini, R. A. Hartwick and H. B. Woodruff, Appl. Spectrosc. 39, 331 (1985).CrossRefGoogle Scholar
  20. 20.
    H. Abe, T. Okuyama, I. Fujiwara and S. Sasaki, J. Chem. Inf. Comput. Sci. 24, 220 (1984).CrossRefGoogle Scholar
  21. 21.
    C. A. Shelly, J. Chem. Inf. Comput. Sci. 23, 61 (1983).CrossRefGoogle Scholar
  22. 22.
    E. Pretsch, J. T. Clerc, J. Seibl and W. Simon, Tables of Spectral Data for the Structure Determination of Organic Compounds, Springer-Verlag, New York, 1983.Google Scholar
  23. 23.
    M. Ruprecht and J. T. Clerc, J. Chem. Inf. Comput. Sci. 25, 241 (1985).CrossRefGoogle Scholar
  24. 24.
    S. R. Heller, J. Chem. Inf. Comput. Sci. 25, 224 (1985).CrossRefGoogle Scholar
  25. 25.
    D. Henneberg, in Advances in Mass Spectrometry (A. Quale, ed.), Heyden and Son, London, 1980, p. 1511.Google Scholar
  26. 26.
    S. R. Lowry and D. A. Huppler, Anal. Chem. 55, 1288 (1983).CrossRefGoogle Scholar
  27. 27.
    S. R. Lowry, D. A. Huppler and D. A. Anderson, J. Chem. Inf. Comput. Sci. 25, 235 (1985).CrossRefGoogle Scholar
  28. 28.
    M. Zippel, J. Mowitz, I. Koehler and H. J. Opferkuch, Anal. Chim. Acta 140, 123 (1982).CrossRefGoogle Scholar
  29. 29.
    J. P. Coates and R. W. Hannah, in Fourier Transform Infrared Spectroscopy (T. Theophanides, ed.), D. Reidel, Dordrecht, 1984, p. 167.CrossRefGoogle Scholar
  30. 30.
    K. Schaarschmidt, Z. Chem. 22, 438 (1982).Google Scholar
  31. 31.
    C. A. Shelly and M. E. Munk, Anal. Chem. 54, 516 (1982).CrossRefGoogle Scholar
  32. 32.
    J. Zupan and M. E. Munk, Anal. Chem. 57, 1609 (1985).CrossRefGoogle Scholar
  33. 33.
    J. Zupan, in Computer Supported Data Bases (J. Zupan, ed.), Ellis Horwood, Chichester, 1986, in press.Google Scholar

Copyright information

© Plenum Press, New York 1987

Authors and Affiliations

  • J. T. Clerc
    • 1
  1. 1.Pharmaceutical InstituteUniversity of BernBernSwitzerland

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