Abstract
Methods of decomposing the IR spectra of coal and related materials are considered—specifically, methods based on baselines, reference spectra, difference spectra, and decomposition by Gaussian functions. Their advantages and disadvantages are identified. A method of spectral decomposition by polynomial components is proposed, on the basis of approximation by minimization of a nonquadratic cost function. For the example of Zh coal and coal pitch, the new method is shown to be a promising means of increasing the available spectral information.
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Kochikov, I.V. et al., Identification algorithms based on IR spectra in the hybrid database of molecular spectral constants, Vychisl. Metody Programm., 2007, vol. 8, no. 2, pp. 70–73.
Popov, V.K., Posokhov, Yu.M., Butakov, V.I., et al., IR spectroscopy of coal. 3. Comparison of the information content of spectral-analysis methods, Coke Chem., 2010, vol. 53, no. 8, pp. 277–280.
Zlokazov, V.B., Mathematical analysis of experimental spectra and distributions that resemble spectra, Fiz. Elem. Chast. At. Yadra, 1985, vol. 16,issue 5, pp. 1126–1163.
Ivanov, V.P., Assessing the oxidation of Kuznetsk coal macerals on the basis of IR spectroscopy, Koks Khim., 2004, no. 5, pp. 14–21.
Likhtenshtein, V.I., Popov, V.K., and Rus’yanova, N.D., IR spectroscopy of coal: Method of obtaining spectra in the hydroxyl-absorption region, Khim. Tverd. Topl., 1981, no. 3, pp. 75–79.
Primerov, V.N., Popov, V.K., Butakov, V.I., and Rus’yanova, N.D., Comparison of measurements of the optical density of absorption bands in the IR spectra of coals, Khim. Tverd. Topl., 1989, no. 5, pp. 9–15.
Gopych, P.M., Automatic analysis of line spectra, Fiz. Elem. Chast. At. Yadra, 1993, vol. 24,issue 6, pp. 1597–1659.
Posokhov, Yu.M., Spectrotest-SDK software, State Registration Certificate 2 012 661 134, 2012.
Lawson, C.L. and Hanson, R.J., Solving Least Squares Problems: Classics in Applied Mathematics, Philadelphia: SIAM, 1995.
Popov, V.K., Butakov, V.I., and Posokhov, Yu.M., Using IR spectroscopy to study structural fragments of coal associated with the clinkering properties, Koks Khim., 2005, no. 2, pp. 4–7.
Popov, V.K. et al., Using diffuse-reflection IR spectroscopy to determine the mineral content of coal, Khim. Tverd. Topl., 2005, no. 2, pp. 3–9.
Popov, V.K., Posokhov, Yu.M., Rachev, I.L., and Zaostrovskii, A.N., Relation between the content of the mineral components and the ash content in Bogatyr coal from the Ekibastuz basin, Khim. Tverd. Topl., 2011, no. 2, pp. 62–68.
Popov, S.E., Rus’yanova, N.D., Bubnovskaya, L.M., et al., Correcting the batch composition on the basis of IR spectra, Koks Khim., 1990, no. 2, pp. 5–7.
Orrego, J.A. et al., Structural study of Colombian coal by Fourier transform infrared spectroscopy coupled to attenuated total reflectance (FTIR-ATR), Rev. Mex. Fis., 2010, vol. 56, no. 3, pp. 251–254
Mazet, V. et al., Background removal from spectra by designing and minimizing a non-quadratic cost function, Chemomet. Intell. Lab. Syst., 2005, no. 76, pp. 121–123.
Possokhov, Yu., Three-component decomposition of coal spectrum in R, The R User Conference, UseR! Book of Contributed Abstracts, Albacete, Spain: University of Castilla-La Mancha, 2013, p. 18.
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Original Russian Text © Yu.M. Possokhov, V.I. Butakova, V.K. Popov, 2015, published in Koks i Khimiya, 2015, No. 2, pp. 9–18.
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Possokhov, Y.M., Butakova, V.I. & Popov, V.K. Decomposition of IR spectra of coal. Coke Chem. 58, 49–57 (2015). https://doi.org/10.3103/S1068364X15020052
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DOI: https://doi.org/10.3103/S1068364X15020052