The Evolution of an Automated IR Spectra Interpretation System

  • Abraham Savitzky
Part of the Modern Analytical Chemistry book series (MOAC)


Commercial spectral identification and search systems are intended to be used by persons who are not expert spectroscopists. Most pure search systems focus directly on the best matches to spectra that are contained in the library. However, an expert narrows the scope of a search by first identifying patterns in the spectrum assigned to its functional groups or structural units. Then, when searching the library for matching spectra, attention is focused on compounds containing these structural units. The effect of the structural unit prefilter on the library search is to eliminate materials that coincidently match the peaks of the unknown but are chemically unrelated. A significant factor in this search mode is the guidance the searcher receives when the spectrum is not contained in the search library. The evolution of a spectrum recognition system that follows these procedures is described as one of the earliest examples of a commercially successful expert system.


Search System Band Position Feature Search Inference Engine Library Search 
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.
    R. W. Hannah, J. P. Coates, A. Savitzky, M. A. Ford and H. V. Carter, “Method and Apparatus for Determining the Nature of an Unknown Chemical Substance,” U.S. Patent 4,365,303 (December 21, 1982).Google Scholar
  2. 2.
    J. P. Coates and R. W. Hannah, “Computer Based Infrared Search Systems,” in Fourier Transform Infrared Spectroscopy (T. Theophanides, ed.), D. Reidel, Dordrecht, 1984, pp. 167–185.CrossRefGoogle Scholar
  3. 3.
    A. Savitzky and R. W. Hannah, “User Needs for Spectral Search Systems,” 170th ACS National Meeting, Paper No. ANAL 52 (August, 1975).Google Scholar
  4. 4.
    L. E. Kuentzel, “New Codes for Hollerith-type Punched Cards,” Anal. Chem. 23, 1413 (1951).CrossRefGoogle Scholar
  5. 5.
    A. Savitzky, in Applied Infrared Spectroscopy (D. N. Kendall, ed.), Reinhold, New York, 1966, p. 530.Google Scholar
  6. 6.
    ASTM method E 204–78, “Identification of Material by Infrared Absorption Spectroscopy, Using the ASTM Coded Band and Chemical Classification Index,” 1916 Race Street, Philadelphia, Pennsylvania 19103.Google Scholar
  7. 7.
    L. J. Bellamy, The Infrared Spectra of Complex Molecules. Second Edition, Methuen & Co., London, 1958.Google Scholar
  8. 8.
    P. R. Naegli and J. T. Clerc, “Computer System for Structural Identification of Organic Compounds from Spectroscopic Data,” Anal. Chem. 45, 739A (July, 1974).CrossRefGoogle Scholar
  9. 9.
    R. S. Nigmatullin and V. I. Smirnov, “Statistical Methods for Constructing and Using Correlation Tables for Infrared Spectroscopy,” Sov. J. Appl. Spectrosc. 1079 (1976).Google Scholar
  10. 10.
    H. B. Woodruff and M. E. Munk, “Computer-Assisted Infrared Spectral Interpretation,” Res. Dev. 34–38 (August 1977).Google Scholar
  11. 11.
    M. A. Ford, “Computer Control of Equipment and Data Handling,” Phil Trans. R. Soc. London A307, 491–501 (1982).Google Scholar
  12. 12.
    M. Ford, H. Carter, P. White, J. Coates, A. Savitzky, S. Geary, A. Muir and R. W. Hannah, Pittsburgh Conference on Analytical Chemistry and Applied Spectroscopy, Paper No. 235 (March 1979).Google Scholar
  13. 13.
    The Coblentz Society Desk Book (C. D. Craver, ed.), The Coblentz Society, POB 9952, Kirkwood, Missouri, 1977.Google Scholar
  14. 14.
    Chicago Society for Coatings Technology, An Infrared Spectroscopy Atlas for the Coatings Industry, Federation of Societies for Coatings Technology, 1315 Walnut Street, Philadelphia, Pennsylvania 19107.Google Scholar
  15. 15.
    Possible Structural Units, Manual No. 0993–9597, The Perkin-Elmer Corporation, Norwalk, Connecticut (January 1980).Google Scholar
  16. 16.
    J. P. Coates and L. C. Setti, Oils, Lubricants, and Petroleum Products, Perkin-Elmer Corp., Main Ave., Norwalk, Connecticut 06856.Google Scholar

Copyright information

© Plenum Press, New York 1987

Authors and Affiliations

  • Abraham Savitzky
    • 1
  1. 1.Silvermine Resources, Inc.WiltonUSA

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