Application Of Chemometric Methods Coupled With Multiway Spectroscopy In Analysis Of Drugs And Food

Chemometrics is the basic theory and methodology in measurement of chemistry, when combine it with multi-dimensional analytical instruments to analyse complex system in field of drug, food, life and environmental sciences , its excellent performance and unique advantages have been making it become increasingly important. In the introduction of the thesis, second-order calibration methods coupled with three-dimensional fluorescence and other chemometric methods used in analysis of near infrared spectrum are briefly reviewed. Second-order calibration method coupled with three-dimensional fluorescence is a sensitive and reliable one that can be applied in directly analysis of drug content in plasma samples, which is of great help in the drug mechanism study. Besides that, the existence of "second-order advantage" here ensures a reasonable and convenient configuration of calibration sample. And the model also contributes a lot to individual differences impact study on drug efficacy, so as to optimize the administration of drug program and ensure drug safety.Chapter 2 is the applications of second-order calibration methods based on the alternating penalty trilinear decomposition (APTLD) and the parallel factor analysis (PARAFAC) algorithms, respectively, for direct determination of doxazosin concentration in plasma samples. Compared to chromatographic methods, the stable and reliable methods, with simple pre-treatment of plasma sample, can save much more time and reagent. As a new analytical method, it is worth advocating.Chapter 3, in order to determinate promethazine concentrations in plasma samples, establish relevant calibration set and prediction set, then use three-dimensional fluorescence spectrometer to obtain excitation - emission spectral data, finally seek help from second-order calibration methods based on the alternative normalized weighted residual (ANWE) and the alternative fitting residual (AFR) algorithms, respectively. By substituting physical and chemical separation with mathematical separation, the method successfully resolves overlapping spectra and obtains satisfactory results with simple experimental process.Etoposide is a commonly used clinical anti-cancer drug. In Chapter 4, the three-dimensional fluorescence coupled with second-order calibration methods can be utilized for a direct determination of Etoposide, even in the serious interferences of plasma matrices. In addition, the impact of the estimated numbers of factor on predicted results of second-order calibration based on the self-weighted alternating trilinear decomposition (SWATLD) is also researched here. The new analytical method is of great significance on etoposide toxicity control and efficacy enhancement.The fifth chapter concerns the issue of food safety. With near-infrared spectrum technology, the chemometric method, the moving window partial least-squares discriminant analysis (MWPLSDA), gets accurate and effective results in brand identification and phase discriminantion of formula milk powder. Considering its contribution on improvement and promotion of food detection techniques, the work is valuable.