Rapid functional group characterization of gas chromatography/Fourier transform infrared spectra by a principal components analysis based expert system

1992 ◽  
Vol 64 (7) ◽  
pp. 705-710 ◽  
Author(s):  
Erik J. Hasenoehrl ◽  
Jonathan H. Perkins ◽  
Peter R. Griffiths
Keyword(s):  
Gas Chromatography ◽  
Fourier Transform ◽  
Expert System ◽  
Principal Components Analysis ◽  
Infrared Spectra ◽  
Principal Components ◽  
Functional Group ◽  
Fourier Transform Infrared ◽  
Components Analysis

Classification of Condensed-Phase Infrared Spectra by Substructures Using Principal Components Analysis

1993 ◽  
Vol 47 (5) ◽  
pp. 643-650 ◽  
Author(s):  
Erik J. Hasenoehrl ◽  
Peter R. Griffiths
Keyword(s):  
Expert System ◽  
Principal Components Analysis ◽  
Infrared Spectra ◽  
Condensed Phase ◽  
Principal Components ◽  
Classification Rule ◽  
Chromatographic Separations ◽  
Ft Ir ◽  
Characteristic Group ◽  
Components Analysis

Expert system rules have been developed through the use of principal components analysis (PCA) for discriminating compounds containing large molecular substructures from their condensed-phase infrared spectra. With the use of this approach, the presence of substructures such as those of barbiturates, cocaines, and amphetamines can be recognized automatically. The classification rule can be generated from a PCA of a small training set of infrared spectra of compounds containing the substructure of interest. One important use of this type of expert system is the analysis of direct-deposition capillary gas and supercritical fluid chromatographic separations in which many peaks are eluted and analyzed by FT-IR spectrometry but only one or two contain the substructure of interest. Classification rules for substructures are easy to generate with little or no knowledge of characteristic group frequencies.

Functional Group Analysis of Interferometric Data from Gas Chromatography Fourier Transform Infrared Spectroscopy

1980 ◽  
Vol 34 (1) ◽  
pp. 7-14 ◽  
Author(s):  
R. C. Wieboldt ◽  
B. A. Hohne ◽  
T. L. Isenhour
Keyword(s):  
Gas Chromatography ◽  
Fourier Transform ◽  
Infrared Spectroscopy ◽  
Fourier Transform Infrared Spectroscopy ◽  
Functional Group ◽  
Group Analysis ◽  
Fourier Transform Infrared ◽  
Direct Analysis ◽  
Cumulative Sum ◽  
Absorption Bands

A method is presented for the direct analysis of interferometric data from gas chromatography Fourier transform infrared spectroscopy (GC/FTIR). A synthetic interferogram is initially produced which represents the characteristic absorption features of a particular functional group or compound class. A zero displacement correlation is performed between this test interferogram and each sample interferogram from the GC data. The presence of the desired functionality in the GC effluent is indicated by a small value of the resulting cumulative sum. A “correlogram” which emulates the response from a chemically specific GC detector is obtained by plotting the cumulative sum from each sample correlation. Synthetic interferograms representing infrared absorption bands which are truly specific for a particular functionality yield the best results.

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