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Proceedings Paper

Rapid characterization of GC-FTIR spectra by a PCA-based expert system
Author(s): Erik J. Hasenoehrl; Jonathan H. Perkins; Peter R. Griffiths
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Paper 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.

Paper Details

Date Published: 1 March 1992
PDF: 2 pages
Proc. SPIE 1575, 8th Intl Conf on Fourier Transform Spectroscopy, (1 March 1992); doi: 10.1117/12.56411
Show Author Affiliations
Erik J. Hasenoehrl, Univ. of Idaho (United States)
Jonathan H. Perkins, Univ. of Idaho (United States)
Peter R. Griffiths, Univ. of Idaho (United States)

Published in SPIE Proceedings Vol. 1575:
8th Intl Conf on Fourier Transform Spectroscopy
Herbert Michael Heise; Ernst Heiner Korte; Heinz W. Siesler, Editor(s)

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