Analysis Of Third-order Data To Distinguish Between Algorithms And Applications In Chemistry

In the introduction section of this thesis, the development of multivariateresolution and calibration methods in cbemometrics has been reviewed.Algorithms of the resolution for three-way data array constructed by fluorescencedata and their applications have been reseaithed. The problems of slowconvergence and being icnsitivc to the estimation of component number, whichare inevitable while nsing the traditional PARAFAC algorithm are solved.In chapterl, the system of the mixtures of naphthalene, l-naphathol and 2-naphthol, possible pollutants in rivers and lakes, is resolved using the ordinaryPARAFAC algorithm. The satisfactory recovered profiles showed thatchemometrics methods have wide applications in environmental detection.Furthermore, the results of this application supply a real data array for the newalgorithms in the following chapters.In chapter 2, a modified PARAFAC algorithm using penalty diagonalizationerror (PDE) is proposed. This approach can conquer not only the problem of theslow convergence but also that of being sensitive to the estimation of the numberof actual underlying factors, which are inevitable while using the traditionalPARAFAC algorithm.In chapter 3, an alternatively mimmizing covariant matrix error algorithm(AMCME) was developed. This algorithm can overcome the problems of slowconvergence and the estimation of component number of PARAFAC.Furthermore, this algorithm solves the slow convergence and possibledegeneration phenomena of ACOMAR and provides a natural way to avoiding thedifficulty of choosing an appropriate parameter of PALS.Chapter 4 proposed an alternatively minimizing coupled vectors resolution2p___#~2OOlW5~error and PARAFAC error algorithm (COY-PAR), which ovei~omes therequirement of a priori chemical information while using COVER method. Thisapproach can greatly accelerate the computing speed and supply right resolutionsfor the data array provided that the number of the factors used in computation isno less than that of the actual underlying l~ctors. A novel application of thismethod to the resolution of the mixtures of salicylic acid, gentisic acid and p-aminobenzolic acid, whose fluorescence spectrums are overlapping, is performedwith the satisfactory results.