Rapid characterization of GC-FTIR spectra by a PCA-based expert system

Erik J. Hasenoehrl; Jonathan H. Perkins; Peter R. Griffiths

doi:10.1117/12.56411

1 March 1992 Rapid characterization of GC-FTIR spectra by a PCA-based expert system

Erik J. Hasenoehrl, Jonathan H. Perkins, Peter R. Griffiths

Proceedings Volume 1575, 8th Intl Conf on Fourier Transform Spectroscopy; (1992) https://doi.org/10.1117/12.56411
Event: Eighth International Conference on Fourier Transform Spectroscopy, 1991, Lubeck-Travemunde, Germany

Abstract

A capillary gas chromatographic separation with Fourier transform infrared identification (GC/FT-IR) can yield structural information about volatile and semivolatile components of a complex mixture to a minimum identifiable quantity of about 5 ng for polar compounds using a lightpipe detector. Three procedures for analyzing GC/FT-IR data are currently in common use. In order of increasing selectivity they are Gram-Schmidt (GS) reconstructions, wavelength-selective chromatograms, and spectral library searching. This paper describes an approach by which functional and structural information can be extracted rapidly and on-line in a GC analysis with a specificity that is intermediate between that of selective wavelength chromatograms and library searching. In this approach principal components analysis (PCA) is used to build expert system rules to characterize molecular structures in a similar manner to those which we have recently described.

Citation Download Citation

Erik J. Hasenoehrl, Jonathan H. Perkins, and Peter R. Griffiths "Rapid characterization of GC-FTIR spectra by a PCA-based expert system", Proc. SPIE 1575, 8th Intl Conf on Fourier Transform Spectroscopy, (1 March 1992); https://doi.org/10.1117/12.56411

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