Chemometric Three-way Data Analysis Applied To Drug Determination In Complex Systems

Chemometrics is a new branch of chemistry. In the introduction of this thesis, the history and development of chemometrics is outlined. In addition, its research advance is illustrated. Multivariate resolution and calibration in chemometrics, especially three-way data analysis methods has been reviewed, which includes the development of the trilinear decomposition model and algorithms. Determination of drug components in complex systems (e.g. food or human fluids) by second-order resolution and calibration methods combining with excitation-emission matrix fluorescence have been studied. The problem of spectra overlapping seriously has been successfully solved by utilizing the above method. The method can be used to determine the interested components in complex systems in the presence of unknown interferences.In Chapter 2 , a simple method for determination of lomfloxacin in milk in the presence of other drug interference was described. It based on the alternating penalty trilinear decomposition(APTLD) algorithm coupled with excitation-emission matrix fluorescence. The problem of spectra overlapping can be solved by using APTLD. The satisfactory result indicated that the proposed method can be applied to quantify lomefloxacin simply in milk even in the presence of unknown interferences.In Chapter 3, a novel method of second-order calibration of three-way fluorescence spectroscopy was applied to determine salbutamol (SAL) in human urine. This method is fairly easy without pre-separating procedure. The results obtained by the parallel factor analysis (PARAFAC) and the alternating penalty trilinear decomposition (APTLD) are satisfactory. Determination of SAL in the presence of unknown interferences directly can be actualized by this new simple method.Honokiol and magnolol are the main active components of complex magnoliae officinalis. In Chapter 4, second-order calibration coupled with excitation-emission fluorescence spectroscopy was applied to simultaneously determine honokiol and magnolol in human plasma and complex magnoliae officinalis. The predicted results of of the PARAFAC and alternating trilinear decomposition(ATLD) algorithm were both satisfactory. Though the spectra of the two interesting componets were partly overlapped, this method could determine honokiol and magnolol simultaneously and quickly, which only needs a simple sample extraction step even in the presence of unknown interferences. In Chapter 5, the interesting drug component terbutaline was determined directly in human urine without no sample pre-separating procedure. The samples were measured by excitation-emission matrix fluorescence spectroscopy and the data were resolved by the parallel factor analysis (PARAFAC) and alternating fitting residue (AFR) methods. Both the algorithms exploit the second-order advantage. In contrast with PARAFAC, the AFR converge fast and isn't sensitive to the predicted component number, and achieved better results in this analysis system.In Chapter 6, second-order advantage was achieved by three-way excitation -emission fluorescence data processed by three second-order algorithms. Carvedilol in human plasma was determined successfully by using second-order calibration method. The results of the PARAFAC,self-weighted alternating trilinear decomposition and AFR algorithms were all credible. The fluorescence spectroscopy of human plasma was very closed to that of carvedilol. The method proposed in this chapter can solve the spectra overlapping problem, and can be applied to determine carvedilol in the prescence of unknown interferences .