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.