Near-Infrared Spectrophotometric Methods Development with a Limited Number of Samples: Application to Carbonate in Geological Samples

Authors: Honigs, D. E.1; Hirschfeld, T. B.2; Hieftje, G. M.3

Source: Applied Spectroscopy, Volume 39, Issue 6, Pages xix-1089 (November/December 1985) , pp. 1062-1065(4)

Publisher: Society for Applied Spectroscopy

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In the present study, an approach is described which can be used to create a near-infrared spectrophotometric calibration in a situation where only a limited number of training samples are available. The particular application studied is the determination of carbonate concentration in a series of 23 powdered geological samples. Because of the small size of the data set, unusual techniques were used to create the analytical calibration. The number of analytical wavelengths was determined by factor analysis. The analytical wavelengths and weighting coefficients were determined by means of a previously described algorithm. Finally, the calibration was confirmed by a cross-validation procedure and by the reconstruction of the spectrum of pure "carbonate" from the near-infrared reflectance spectra of the samples.

Keywords: Computer, applications; Infrared; Reflectance spectroscopy; Spectroscopic techniques

Document Type: Research Article


Affiliations: 1: Department of Chemistry, Indiana University, Bloomington, Indiana 47405; present address: Department of Chemistry BG-10, University of Washington, Seattle, WA 98195 2: Department of Chemistry, Lawrence Livermore National Laboratory, P.O. Box 808, Livermore, California 94550 3: Department of Chemistry, Indiana University, Bloomington, Indiana 47405

Publication date: November 1, 1985

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