Application Of Chemometric Methods In Analytical Chemistry

The chemometrics is a novel crossing subject that uses mathematics, statistics and computer science to handle chemical data and to extracted useful information in chemistry.The applied mathematics methods including ant colony algorithm, genetic algorithm, artificial neural network, wavelet analysis were used in the spectrophotometry analysis and atomic spectrum analysis in this dissertation, conesequently four new chemometrics models were developed.The genetic algorithm was integrated with artificial neural network to develop a new model of GA-ANN-BP based on the global optimization of genetic algorithm, which effectively determined structure and related parameter of artificial neural network. The model was applied to determine the concentration of tungsten, molybdenum and titanium in steel based spectrophotometry analysis.Wavelet analysis and artificial neural networks were combined to determine the concentration of tungsten, molybdenum and titanium in steel by spectrophotometry analysis.Ant colony algorithm is a new biomimetic algorithm ,which is a strong tool in solving complex combinatorial optimization problems. A novel model of ACA-ANN was employed to determine the concentration of tungsten, molybdenum and antimony in steel based on the spectrophotometry analysis. The capability of wavelet transform can extract feature information and the analytical capability of ACA-ANN were combined to improve the ability of feature extraction and prediction in data handling,Background calibration and noise filtering were employed in ICP-AES spectra based on multi-resolution analysis of wavelet transform, the peak positions and peak widths were confirmed by the convolution of calibrated signal and wavelet function, the overlapped peaks were resolved after passing peak resolution machine. A new chemometrics method that can calibrate background, denoise and resolve overlapped spectra was developed.The programs used in this dissertation were compiled with C and Matlab la- guage.The applications of WA, ANN and GA in analytic chemistry were reviewed by citing 127 literatures,...