New Methods In Mass Spectra Data Mining And Hyphenated Chromatography Research With Its Applications In Herbal Medicine

The data mining in chemical data sets is to discover the hidden relationship between the chemical property and their structure. The recent development of high-dimensional chemometrics resolution methods provide a powerful tool for us to deal with the difficult "black system". Therefore, the aim of the thesis is to develop new methodology in mass spectra data mining and hyphenated chromatography research and apply the proposed methods to analyze the complex herbal medicines systems.1. Data-mining in mass spectra (chapter 2 to chapter 4). One can predict the presence or absence of the certain substructure by learning from mass spectra library. In chapter 2, a re-sampling technique is manipulated to obtain the characteristic spectra features. In chapter 3, an honest tree is built upon prior logarithm normal distribution. In chapter 4, a powerful boosting-tree is used to classify the mass spectra data sets with low prediction error.2. Hyphenated chromatographic resolution methods (chapter5 -chapter 8). In resolution problem, firstly, one should estimate the number of chemical components in the system under study, and then obtain the pure spectra and chromatographic profiles. In chapter 5, a noise perturbation method in functional principal component analysis is proposed to solve a chemical rank problem. In chapter 6, an evolving window orthogonal projection method is proposed to resolve the pure spectra and chromatographic profiles by utilizingthe evolving information in retention time direction. A new diagnosing method proposed in chapter 7 is to analyze the elution pattern of components. In chapter 8, a generalized sub-window factor analysis and entropy method is proposed to solve the embedded problem.3. Herbal medicine systems (chapter 9 to chapter 10): Building a new herbal medicine pharmacology theory usually heavily depends on the thorough understanding of their chemical knowledge background. The essential oil of Guizhi and Yuxingcao is well studied with chemometric resolution methods in this part. In chapter 9, a new evolving-approach is proposed to resolve complex Guizhi system. In chapter 10, we compare the main components of Yuxingcao form different region.