Application Research Of Chemometrics In Metabonomics And Pharmaceutical Analysis

There are five parts in this article. The development and applications research of chemometrics in metabonomics and pharmaceutical analysis are reviewed in recent years.In the first chapter, the development and applications research of chemomtrics in metabonomics and pharmaceutical analysis are summarized.In the second chapter, the application of chemometrics technique: chemical pattern recognition for classify chromatographic fingerprint of 21 batches of Rhizom Corydalis from different habitats, It discusses the evaluative function which pattern recognition of chemomtrics plays in the quality evaluation of traditional medicine and makes comparison among different methods of pattern recognition. It provides a theoretical evidence for the evaluation of Rhizom Corydalis's medicine and also plays a significant role in the accordance with the quality.In the third chapter, the research based on jun-shi pairing herb system of Salvia Miltiorrhizae-Dalbergia Odorifera. After analysis the date of nomal and model group, we can correctly classify both two group. Furthermore, after analysis the data of both Salvia Miltiorrhizae group and Salvia Miltiorrhizae-Dalbergia Odorifera group, we can get new information of new metabolic product. The next research of jun-shi pairing herb system of Salvia Miltiorrhizae-Dalbergia Odorifera can based on it.In the forth chapter, a novel strategy was constructed to determine the enantiomeric composition of chiral substances discriminated by bovine serum albumin (BSA) based on the UV-Vis spectra of the receptor-ligand mixtures coupled with partial least squares (PLS) analysis. Taking tryptophan (Trp) enantiomer as an example, when 20μM BSA was used, the enantiomeric composition was accurately determined with concentration of only 100 nM and the corresponding enantiomeric excess as high as 98% (or - 98%), which is relatively more sensitive than that reported. Furthermore, the BSA-based approach was also used to predict the enantiomeric composition of other chiral compounds, such as phenylalanine (Phe), tyrosine (Tyr), alanine (Ala), cysteine (Cys), DOPA, and propranolol (Prop). The results fully demonstrate that BSA is effective in determination of enantiomeric composition of some chiral compounds. In the fifth chapter, a new method based on fluorescence spectra was demonstrated to determine the enantiomeric composition of chiral substances with relatively higher sensitivity. In this method, the quantitative determination of enantiomeric compounds is achieved by combining fluorescence spectra, BSA guest-host complexion, and PLS. The composition of tryptophan in relatively lower concentration is separately determined by this method, and the prediction results show that the method is not only effective but also relatively sensitive in determination of enantiomeric compositions. When 5.00μM BSA is used, the enantiomeric composition is accurately determined with only 0.03μM concentration by using PLS.