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http://dx.doi.org/10.5806/AST.2007.20.6.502

Determination of mixing ratios in a mixture via non-negative independent component analysis using XRD spectrum  

You, Hanmin (Graduate School for information Technology, POSTECH)
Jun, Chi-Hyuck (Department of Industrial and Management Engineering, POSTECH)
Lee, Hyeseon (Department of Industrial and Management Engineering, POSTECH)
Hong, Jae-Hwa (Instrumentation Research Group, Technical Research Laboratory, POSCO)
Publication Information
Analytical Science and Technology / v.20, no.6, 2007 , pp. 502-507 More about this Journal
Abstract
X-ray diffraction method has been widely used for qualitative and quantitative analysis of a mixture of materials since every crystalline material gives a unique X-ray diffraction pattern independently of others, with the intensity of each pattern proportional to that material's concentration in a mixture. For determination of mixing ratios, extracting source spectra correctly is important and crucial. Based on the source spectra extracted, a regression model with non-negativity constraint is applied for determining mixing ratios. In some mixtures, however, X-ray diffraction spectrum has sharp and narrow peaks, which may result in partial negative source spectrum from independent component analysis. We propose several procedures of extracting non-negative source spectra and determining mixing ratios. The proposed method is validated with experimental data on powder mixtures.
Keywords
X-ray diffraction; nonnegative independent component analysis; nonnegative least squares;
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