联用色谱数据的化学计量学解析方法及应用研究
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摘要
现代分析仪器，尤其是色谱和联用色谱等，提供了丰富的多组分量测信息，为解决中药现代化，系统生物学和环境科学研究中的分析问题创造了强有力的条件。而化学计量学的多变量解析方法，为从联用色谱数据中获取复杂体系多组分的定性定量信息提供了重要的手段。特别值得关注的是，作为国粹的中药，其活性成分的发现，药理作用，质量控制和多组分协同效应的研究等，弄清其化学物质基础，都是至关重要的一步。本论文就是从这些实际问题出发，发展新的化学计量学高维数据解析方法，解决中药研究和生物体系分析中面临的复杂多组分分析难题。论文主要涉及三个方面：联用色谱数据分辨算法及其在复杂中药体系研究中的应用；化学计量学方法寻找生物标记物模式以及色谱指纹图谱技术与多变量数据分析方法在中药质量控制中的应用。
一．联用色谱数据分辨算法及其在复杂中药体系研究中的应用(第二章-第四章)：第二章提出了在没有“先入先出”假设的情况下，诊断色谱流出模式的部分移动窗口因子分析法，实现了顺序流出与多组分完全包埋体系的分析。第三章首次提出了交替移动窗口因子分析法，实现了同一样本在不同分析条件下(如不同实验室，不同仪器，甚至是不同色谱柱等等)；或者是不同但具有一定相关性的样本(如单味药与复方，野生中药材与种植药材，同一中药的不同药用部位，中药进血液前与进血液后)之间复杂多组分的综合比较，充分利用二个相关联用色谱的信息，挖掘出被比较体系之间组分的相互关系，并进一步分辨出它们的纯光谱，并根
The modern analytical instruments, especially chromatography and hyphenated chromatography, can provide abundant measurement information of multi-component in complex mixtures. They create favorable conditions for the solution of analytical problems arising from modernization of Chinese herbal medicines (CHMs), study of system biology, environmental science, and others. On the other hand, many multivariate resolution methods developed in Chemometric subject, made the effective extraction of qualitative and quantitative information of chemical components existing in hyphenated chromatography with high complexity be possible. In the study of CHMs, the quintessence of our country, it is noticeable that elucidation of materials basis is the first and essential step for the discovery of bioactive ingredients, interpretation of pharmacological experiments, quality control of medicinal materials and the final products, mechanisms of compatible effects of multi-component in CHMs and so on. This thesis is based on the solution of these practical problems. It focuses on the development of novel Chemometric resolution algorithms to high dimensional chromatographic data and the settlement of difficult problems in the analysis of multi-component in CHMs and biology research. Mainly, the thesis comes down to three aspects as follows: 1), resolution algorithms to hyphenated chromatographic data and their real applications in the study of CHMs; 2), discovery of biomarker patterns using Chemometric methods; 3), application of chromatographic
一．联用色谱数据分辨算法及其在复杂中药体系研究中的应用(第二章-第四章)：第二章提出了在没有“先入先出”假设的情况下，诊断色谱流出模式的部分移动窗口因子分析法，实现了顺序流出与多组分完全包埋体系的分析。第三章首次提出了交替移动窗口因子分析法，实现了同一样本在不同分析条件下(如不同实验室，不同仪器，甚至是不同色谱柱等等)；或者是不同但具有一定相关性的样本(如单味药与复方，野生中药材与种植药材，同一中药的不同药用部位，中药进血液前与进血液后)之间复杂多组分的综合比较，充分利用二个相关联用色谱的信息，挖掘出被比较体系之间组分的相互关系，并进一步分辨出它们的纯光谱，并根
The modern analytical instruments, especially chromatography and hyphenated chromatography, can provide abundant measurement information of multi-component in complex mixtures. They create favorable conditions for the solution of analytical problems arising from modernization of Chinese herbal medicines (CHMs), study of system biology, environmental science, and others. On the other hand, many multivariate resolution methods developed in Chemometric subject, made the effective extraction of qualitative and quantitative information of chemical components existing in hyphenated chromatography with high complexity be possible. In the study of CHMs, the quintessence of our country, it is noticeable that elucidation of materials basis is the first and essential step for the discovery of bioactive ingredients, interpretation of pharmacological experiments, quality control of medicinal materials and the final products, mechanisms of compatible effects of multi-component in CHMs and so on. This thesis is based on the solution of these practical problems. It focuses on the development of novel Chemometric resolution algorithms to high dimensional chromatographic data and the settlement of difficult problems in the analysis of multi-component in CHMs and biology research. Mainly, the thesis comes down to three aspects as follows: 1), resolution algorithms to hyphenated chromatographic data and their real applications in the study of CHMs; 2), discovery of biomarker patterns using Chemometric methods; 3), application of chromatographic
引文
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