Pharmaceutical And Pesticide Analysis By Chemometrics Three-way Data Analysis

Chemometrics, a branch of analytical chemistry, spans a wide area of different disciplines consisting of mathematics, statistics, and computer science, and all of which are applied in chemistry. In the introduction of this thesis, the origin of chemometrics, and its development, as well as its nowadays research progress are outlined. After that, its multivariate resolution and calibration in chemometrics, especially three-way data analysis resolution and calibration in chemometrics are reviewed. In addition, the principles and methods of three-dimensional data analysis are illustrated, including the development of the trilinear decomposition model and algorithms. And then on the basis of that, the practical application of chemometrics in analytical chemistry, such as drug characterization, environmental improvement and food inspection are studied. At last, the development and application of chemometrics combined with three-dimension fluorescence using for quantitative analysis of analyte of interest in complex samples are introduced.In Chapter 2, the methodologies of combining excitation-emission fluorescent spectra with second-order calibration based on both the alternating trilinear decomposition (ATLD) algorithm and the parallel factor analysis (PARAFAC) algorithm were applied to directly determine salicylate acid in plasma even in the presence of other uncalibrated interferents.The satifactory result indicates that both two algorithms could solve the problem of serious flrorescence spectral overlapping of the analytes and also could directly determine salicylate acid in the present of uncalibrated interference.In Chapter 3, the second order calibration has unique"second- order advantage"in the three-dimensional data analysis. In this charpter, three-way fluorescence spectroscopy second-order calibration algorithms were applied to determine isopsoralen (ISO) in human plasma. The results obtained by the parallel factor analysis (PARAFAC), the alternating trilinear decomposition (ATLD) and the alternating penalty trilinear decomposition (APTLD) algorithms are satisfactory, and these results are very close to each other. The results showed the three-way fluorescence coupled with chemometrics algorithms could be efficiently applied to determine the analyte of interest in complex system (human plasma) without pretreatments.In Chapter 4, a new method was proposed to directly determine the pesticide residue in fruit. Carbaryl, a common pesticide, is used widely and could kill the pests efficiently. However, due to its toxicity, carbaryl is extremely detrimental for people's health. In this charpter, second-order calibration coupled with excitation-emission fluorescence spectroscopy was applied to determine carbaryl in apple. Though the spectra of the interesting componets were partly overlapped, this method could determine carbaryl quickly with precise result.In Charper 5, an excitation-emission matrix fluorescence(EEMs) method combined with chemometrics was utilized to directly determine carbofuran in banana. Carbofuran is a widely used pesticide with high toxicity and the pesticide residue could keep on in the surface of fruits for a long time. The method mentioned above could quickly quantify carbofuran in banana with precise result.