Application Of Chemometric Methods In Chemical Information Processing

In this dissertation, Wavelet Analysis(WA), Fouier Transform(FT), Spline Wavelet Convolution, Artifical Neural Networks(ANN), Ant Colony Algorithms(ACA), Fuzzy Clustering(FC), Genetic Algorithms(GA) were applied to chemical signal processing and five papers were developed.Radial basis function artificial neural network is a fore-propagation model with excellence capability. It was applied to resolve overlapping spectra of Bismuth and Zirconium, and a new chemometric method was developed.Ant Colony Algorithms is a new bionic algorithm. Ant Colony Algorithms and Fuzzy Clustering were applied to train the RBF model, and a new network model was developed. The new chemometrics method was applied to resolve overlapping spectra of Bismuth and Zirconium.Genetic Algorithms(GAs) was applied to optimize the structure and parameters of ANN-BP with its capability of global optimization. GA-ANN-BP was developed to solve overfitting, overtraining of ANN-BP. The new method was applied to resolve overlapping spectra of Bismuth and Zirconium.A new threshold method was developed in compressing, denoising and reconstruction of infrared spectrum. The threshold value was determined by energy sequence according to Parseval's theorem for Fourier transformation and conservation of energy for Wavelet transform and rule of thumb for energy compaction. The new method was used to deal with the L- tryptophan infrared spectra, the results were satisfactory.Two new chemometrics method that have abblity of denoising, background correction and resolution of overlapping spectra in ICP-AES were developed. In two methods, wavelet transform was applied to denoise and spline wavelet transform was applied to correct background, Fourier Deconvolution and second-order Spline Wavelet Convolution were applied to resolve overlapping spectra respectively. The two methods were used to deal with simulated ICP-AES and ICP-AES spectra of As in steel, and the results were compared.The programs of these methods were written with C/C++ and MATLAB language.By citing 160 literatures, the author reviewed the applications of WA,FT,ANN,GA,ACA in chemistry.