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Journal of Spectroscopy and Dynamics 2012, 2: 5
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Research Article
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Introducing a multivariate calibration method based on iterative methods in predication of components concentration in chemical systems with high overlapping ATR-FTIR spectra
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Mohammadreza Khanmohammadi, Mohammadhossein Ahmadi Azghandi
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Chemistry Department, Faculty of Science, Imam Khomeini International University, Qazvin, Iran
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Abstract |
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The basic principle of Iterative Multivariate Calibration Algorithm was investigated, and used for simultaneous quantitative determination of Sodium Tripolyphosphate (STPP), Sodium Sulfate (SS) and sodium Carbonate (SC) in commercial washing powders by ATR-FTIR spectrometry which demonstrates with serious spectral overlapping. At first, the iterative algorithm would generate a guess for the answer x0. Then using this prediction a new prediction is performed called x1. Then run the algorithm again using x1 as the old predict. Eventually, the correct result is obtained. With respect to calculated statistical parameters, iterative method is more useful in determination of these components in commercial washing powders. The root mean square error of prediction (RMSEP) for iterative method is 0.099, 0.493 and 0.263 for STPP, SC and SS respectively which confirms the improvement in accuracy, in comparison with K-matrix (RMSEP for STTP, SC and SS is 0.986, 1.33 and 0.802 respectively). It was demonstrated that iterative strategy can avoid matrix inverting, reduce the orders of matrices and needs a little time to perform the analysis. So it has bright prospects in chemometrics and it is feasible that the iterative method could be applied to the practical determination analyzes in real samples with spectral overlapping.
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Keywords |
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Iterative method; Complex system; ATR-FTIR spectra; Commerical washing powders
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