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Two-way Data Resolution Algorithms To Complex Systems And Its Applications In Herbal Medicines Research

Posted on:2004-06-10Degree:MasterType:Thesis
Country:ChinaCandidate:Z D CengFull Text:PDF
GTID:2121360125957100Subject:Analytical Chemistry
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Due to its advantages both in chromatographic separation and in spectral identification, hyphenated chromatography provides two-way or higher way data with more qualitative and quantitative information and becomes the chief tool for analyzing complex chemical systems. On the other hand, traditional Chinese medicines (TCMs) research has already became a worldwide topic, but it is such a complex "black system". With the flexible combination of hyphenated instruments and chemometrics, research opportunity to TCMs is unprecedented. This thesis is based on these problems.In the introduction section, the development of chemometrics in this aspect is summarized, especially in some important problems of two-way data resolution, such as the diagnosis of elution chromatographic patterns, the resolution of pure chromatography and spectra of multi-component in embedded overlap system and the opportunities and challenges in TCMs research. And then, we set forth our ways and ideas to these problems by chemometrics.In the chromatography analysis, the diagnosis of elution chromatographic patterns is a crucial step, because it is the fundament of curves resolution and fitting later. The method of sectional moving window factor analysis is proposed in chapter 2 for the treatment of the systems beyond of the hypothesis that "the eluting component appears first, will disappear first". In addition, the algorithm is fast, effective and automatic in analyzing hyphenated data. The results are very satisfying and its advantages are also apparent to some real crude oil and TCMs systems analysis.Fingerprints research in TCMs is a key to the pharmacological, clinical research and quality control etc. But there are many factors, such as different planting places, preparation techniques and their harvest seasons etc. all have effects on the chemical components hi TCMs and lead their different pharmacological activities. In chapter 3, a modified window target-testing factor analysis is employed to study the chemical ingredients in two different places garlic and overground and underground Houttuynia cordata Thunb for comparison. The results obviously show their similarity and difference of chemical components in these two kinds of TCMs. With these powerful results at hand, pharmacological and clinical research of these TCMs is our work in the future.In common state, the effect of solvent ingredient always exists in the first part of retention time of two-way data, such as HPLC-DAD and GC-MS etc. Possible analytes are completely embedded overlap in solvent peaks. To this kind of intractable problem, the present resolution methods are willing to help but unable to do so. In chapter 4, simultaneous resolution and background correction is proposed to solve this problem. By making full use of the relationship among original data, zero-component region, provisional resolution chromatography and spectra, the background and solvent peak models are determined. Then, the solvent peak is deducted as a part of background. Finally, the embedded overlap components in solvent peak can be easily obtained.The "phytoequivalence" in TCMs is an important aspect in Chinese medicines research. In chapter 5, the volatile oil in Shanxi Xingping garlic base and Hunan common edible garlic is extracted and comparatively analyzed by mass spectra correlation chromatography. Then, the different chemical ingredients between the two places garlic areobtained. At the same time, the resolution results by heuristic evolving latent projections (HELP) are searched in mass spectra database and parts components are identified by their mass spectra and retention times.
Keywords/Search Tags:two-way data, sectional moving window factor analysis, solvent peaks, traditional Chinese medicines, fingerprint
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