Theoretical Comparison of Classical (K-Matrix) and Inverse (P-Matrix) Least-Squares Methods for Quantitative Infrared Spectroscopy

David M. Haaland

doi:10.1117/12.970789

20 December 1985 Theoretical Comparison of Classical (K-Matrix) and Inverse (P-Matrix) Least-Squares Methods for Quantitative Infrared Spectroscopy

David M. Haaland

Author Affiliations +

Proceedings Volume 0553, Fourier and Computerized Infrared Spectroscopy; (1985) https://doi.org/10.1117/12.970789
Event: 1985 International Conference on Fourier and Computerized Infrared Spectroscopy, 1985, Ottawa, Canada

Abstract

Both classical and inverse least-squares methods have been applied to the quantitative IR spectral analysis of multicomponent samples. The two methods are presented and compared in this paper. The classical method is capable of higher precision and accuracy since it can use all of the data in a spectrum. Its ability to obtain full-spectrum residuals provides methods for identifying problems in the spectral data. The inverse method has the potential advantage that it can be applied even if only one component in the sample is known.

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David M. Haaland "Theoretical Comparison of Classical (K-Matrix) and Inverse (P-Matrix) Least-Squares Methods for Quantitative Infrared Spectroscopy", Proc. SPIE 0553, Fourier and Computerized Infrared Spectroscopy, (20 December 1985); https://doi.org/10.1117/12.970789

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