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KMID : 0385520070200060502
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Analytical Science & Technology
2007 Volume.20 No. 6 p.502 ~ p.507
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Determination of mixing ratios in a mixture via non-negative independent component analysis using XRD spectrum
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You Han-min
Jun Chi-Hyuck
Lee Hye-seon
Hong Jae-Hwa
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Abstract
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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.
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KEYWORD
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X-ray diffraction, nonnegative independent component analysis, nonnegative least squares
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