Mass Spectrometry Combined With Chemometrics In Traditional Chinese Medicine Analysis And Applied Research In The Fat Group Learning

With China's accession to the WTO, into the world economy, the Traditional Chinese Medicine industry of China has ushered in new opportunities, but at the same time, is faced with severe challenges. Modernization of Traditional Chinese Medicine is the key element through the development. The two hot and difficult issues in the process of modernization of Traditional Chinese Medicine are listed as follows, (1) to clarify the material basis (chemical compositions) of Traditional Chinese Medicine; (2) to find a pharmacological and pharmacodynamical method to evaluate Traditional Chinese Medicine effectively. In this thesis, essential oils of Traditional Chinese Medicine were analyzed and compared; meanwhile, a new lipidomics platform was constructed and applied successfully in discriminant analysis of the patients and the controls with the help of mass spectrometry and chemometrics methods. The combination of the strong identification and separation abilities of mass spectrometry and the capabilities of multivariate-calibration, multivariate-resolution and pattern recognition methods to extract the useful information is a good choice to solve the aforementioned two problems. The main contents of this thesis include the following parts.Firstly, the essential oils of wild and cultivated Ephedra Sinica newly picked and 3 years-stored were analyzed by gas chromatography -mass spectrometry (GC-MS). Alternative Moving Window Factor Analysis (AMWFA) and Heuristic Evolving Latent Projection (HELP) methods were employed to resolve the overlapped and embedded peaks, and the pure chromatographic profiles and pure mass spectra of the compositions were obtained. Withα-Terpineol as the greatest constituent, the compositions of the essential oils of wild and cultivated Ephedra sinica are almost the same, while some differences in relative content are existed. Relatively speaking, there are more differences between newly picked and 3 years-stored samples. Apart from the differences between the relative content, the disappearance of several original compositions and the appearance of some new constituents also existed. The researches show that multivariate-resolution technologies of chemometrics greatly enhanced the accuracy of the qualitative and quantitative results, giving great help to analyze the chemical compositions of Traditional Chinese Medicine and provide a basis for using the Traditional Chinese Medicine in right way.Secondly, the lipids were detected by using direct-injection fast atom bombardment mass spectrometry (DI-FAB-MS). Then, for the complicated mass spectrometry data obtained, uncorrelated linear discriminant analysis (ULDA) was selected to extract the useful information and build a robust model after the comparison of different chemometrics pattern recognition methods. Finally, a new lipidomics research platform based on FAB-MS and ULDA was established for the first time. This platform was successfully applied in the discriminant analysis of type 2 diabetes mellitus (T2DM) patients and the controls, with a correct rate of 95.74% obtained. Since the disorder of lipid metabolism appeares in pre-diabetes, the model would be useful in early diagnosis of diabetes. At the same time, the conversion matrix G of ULDA can be used to mine characteristic potential biomarkers, which provide a new thinking about finding new drugs and drug targets. The above researches indicate that the newly constructed lipidomics platform is a good strategy for high throughput analysis of complicated biological system. It should also be a better choice for pharmacological and pharmacodynamical research of Traditional Chinese Medicine, in view of the multi-target and system regulation work model of it.In this paper, mass spectrometry and chemometrics were close integrated to extract the information of mass spectrometry thoroughly. This integration shows great advantages in issues of clarifying the compositions of Traditional Chinese Medicine, doing disease diagnosis, et.al. And it also shows enormous potential usage in modernization of Traditional Chinese Medicine.