A Research On Three-way Second-order Calibration Algorithms And Its Applications

Chemometrics is composed of chemistry, computer science and mathematical science, which is used to analyze chemical information on computer by mathematical tools. It is born by the development of modern instrumental analysis and provides a new way to extract the information of analytes in complex systems. Since three-way second-order calibration can qualitative and quantitative analysis components of interest, it becomes even more popular and is focused more attention.Three-way data analysis is gaining more and more attention in the field of chemometrics research. During the past two years, in which time the author read master's degree of science in analytical chemistry, I paid attention on the three-way second-order calibration algorithms and their applications. The work having been done in this period mainly included:1. There are many algorithms used to decompose three-way data, and their resolution abilities are different because of varies target functions. Hence, we compared the most popular algorithms in chapter 2. Through analyzing the structure of the algorithms, we investigated their performance and evaluated them in the manner of their practical applications. Besides, we suggest the algorithms developed in future should lay more emphasis on extracting chemical information instead of fitting the data in mathmathical sense.2. A new algorithm, named alternating projecting trilinear algorithm, was proposed. It used projection to extract the information of analytes in the data and then combined with alternating trilinear decomposition (ATLD). The algorithm was used to resolve the three-way data of gatifloxacin. It is found that this algorithm can release the effects of high level noise and non-linear effects to some extend form the results of simulated data and real data.3. We used ATLD and PARAFAC coupled with HPLC-DAD to analyze the compound of Metronidazole in plasma and urine. The results show that these two algorithms can overcome the effects of background to give satisfactory results, which indicates that the analysis procedure can be simplified by introducing chemometrics.4. The sample data transformed by the program is saved as the TXT type, which can't be used in MATLAB directly. The traditional work is copy useful information in the TXT document into user-defined m-file, which is of course low efficiency. To reduce the workload of analysts and make them pay more attention on analyzing the data, the author developed an executable file transforming the TXT document to m-file by Visual C++...