Abstract
The authors discuss the methodology of quantitative analysis of pure substances and mixtures by optical spectra (IR, Raman, UV, etc.) without using samples of standard composition (standardless molecular spectral analysis). An algorithm of quantitative mixture analysis using the reduction of ideal spectra to real ones and computational algorithms of the determination of component concentrations in a mixture taking into account error distribution is proposed. The applicability of the method is estimated using computational experiments parsed and conclusions about the specific features of its work are drawn.
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Original Russian Text © L.A. Gribov, V.A. Dement’ev, 2012, published in Zhurnal Analiticheskoi Khimii, 2012, Vol. 67, No. 5, pp. 469–478.
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Gribov, L.A., Dement’ev, V.A. From theory of spectra to standardless analysis of molecular objects. J Anal Chem 67, 414–422 (2012). https://doi.org/10.1134/S1061934812050073
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DOI: https://doi.org/10.1134/S1061934812050073