Comparison of five SVD-based algorithms for calibration of spectrophotometric analyzers

• Autorzy: Wagner J. , Morawski R. Z. , Miękina A.

Identyfikatory

DOI

10.2478/mms-2014-0017

• Języki publikacji: EN

Abstrakty

EN

Spectrophotometry is an analytical technique of increasing importance for the food industry, applied i.a. in the quantitative assessment of the composition of mixtures. Since the absorbance data acquired by means of a spectrophotometer are highly correlated, the problem of calibration of a spectrophotometric analyzer is, as a rule, numerically ill-conditioned, and advanced data-processing methods must be frequently applied to attain an acceptable level of measurement uncertainty. This paper contains a description of four algorithms for calibration of spectrophotometric analyzers, based on the singular value decomposition (SVD) of matrices, as well as the results of their comparison - in terms of measurement uncertainty and computational complexity - with a reference algorithm based on the estimator of ordinary least squares. The comparison is carried out using an extensive collection of semi-synthetic data representative of trinary mixtures of edible oils. The results of that comparison show the superiority of an algorithm of calibration based on the truncated SVD combined with a signal-to-noise ratio used as a criterion for the selection of regularisation parameters - with respect to other SVD-based algorithms of calibration.

Słowa kluczowe

EN

spectrophotometry; chemometrics; singular value decomposition; regularisation; food analysis; edible oils analysis

• Wydawca: Komitet Metrologii i Aparatury Naukowej PAN
• Czasopismo: Metrology and Measurement Systems
• Rocznik: 2014
• Tom: Vol. 21, nr 2
• Strony: 191--204
• Opis fizyczny: Bibliogr. 39, rys., wykr., wzory

Twórcy

autor

Wagner J.

• Warsaw University of Technology, Faculty of Electronics and Information Technology, Institute of Radioelectronics, Nowowiejska 15/19, 00-665 Warsaw, Poland

autor

Morawski R. Z.

• University of Technology, Faculty of Electronics and Information Technology, Institute of Radioelectronics, Nowowiejska 15/19, 00-665 Warsaw, Poland

autor

Miękina A.

• Warsaw University of Technology, Faculty of Electronics and Information Technology, Institute of Radioelectronics, Nowowiejska 15/19, 00-665 Warsaw, Poland

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Uwagi

EN

This work has been supported by the National Science Centre in Poland (grant No. N N505 464832). The authors express their sincere gratitude to Dr Grażyna Zofia Żukowska from the Faculty of Chemistry, Warsaw University of Technology, for the acquisition of data used for numerical experimentation reported in this paper.