Synergistic Use of Infrared, 13C Nuclear Magnetic Resonance, and Mass Spectral Data in Analysis Schemes for the Identification of Organic Mixture Components
The implementation of analysis schemes that incorporate spectrometric information from multiple sources has been demonstrated to enhance the reliability of identification procedures for unknown compounds. Most notably, infrared spectrometry (IR) has been utilized in combined(1,2) and independent(3) measurements with mass spectrometry (MS) to minimize false positive identifications endemic to single-source detection schemes. This chapter will be devoted to a survey of computer-assisted algorithms generated in our laboratory which exploit the synergistic potential of multiple detectors for the analysis of unknown organic mixtures. The triad of analytical techniques that are generally recognized to yield the greatest source of complementary information for organic structure elucidation-mass spectrometry, infrared spectrometry, and 13C nuclear magnetic resonance spectrometry (NMR)-provide the data for the various algorithms that are constructed.
KeywordsNuclear Magnetic Resonance Search Result Mass Spectral Data Nuclear Magnetic Resonance Data Accurate Mass Measurement
Unable to display preview. Download preview PDF.
- 1.D. A. Laude Jr., C. L. Johlman and C. L. Wilkins, “Linked Gas Chromatography/Fourier Transform Infrared Spectrometry/Fourier Transform Mass Spectrometry for Mixture Analysis”, Opt. Eng. 24, 1011–1013 (1985).Google Scholar
- 6.W. Bremser, L. Ernst, W. Fachinger, R. Gerhards, A. Hardt, and P. Lewis, Carbon-13 NMR Spectral Data, Verlag Chemie, Weinheim, 1986.Google Scholar
- 7.“National Bureau of Standards/EPA Mass Spectral Data Base,” available from the National Bureau of Standards, Department of Commerce, Gaithersburg, Maryland 20899 and as NBS publication No. 63 plus Supplements 1 and 2.Google Scholar
- 8.“Aldrich-Nicolet Gas-Phase FT-IR Data Base,” available from Nicolet Analytical Instruments, 5225–1 Verona Road, Madison, Wisconsin 53711.Google Scholar
- 9.“Aldrich-Nicolet FT-IR Data Base,” available from Aldrich Chemical Company, P.O. Box 355, Milwaukee, Wisconsin 53201.Google Scholar
- 10.“C-13 NMR Data Bank,” available from Fachinformations Zentrum Energie, Physik, Mathematik GmbH, Postfach 2465, D-7500 Karlsruhe 1, Federal Republic of Germany.Google Scholar
- 11.W. T. Wipke, S. R. Heller and R. J. Feldman, eds., Computer Representation and Manipulation of Chemical Information, Wiley-Interscience, New York, 1974.Google Scholar
- 18.D. B. Stauffer, S. Loh, A. B. Twiss-Brooks, F. W. McLafferty and R. B. Spencer, “The Probability Based Matching of Unknown Mass Spectra: Recent Improvements,” 33rd Annual Conference on Mass Spectrometry and Allied Topics, San Diego, California, May 26–31, 1985, p. 268.Google Scholar