摘要
本论文的绪论部分，首先简要地介绍了有关化学计量学的产生以及发展情况，随后，重点阐述了化学计量学中极具特色的三维数据分辨和校正研究方向的发展情况，分别简述了三维数据模型和三维数据分辨和校正算法的发展，以及介绍了近年来，三维分辨算法在环境等不同领域中的实际应用。
论文的第二章，提出利用拉格朗日乘子法的原理来构造目标函数的三线性分解改进算法基本思路。该算法对传统的PARAFAC算法进行了改进，克服了传统PARAFAC算法收敛速度慢以及对成分数估计敏感的缺陷，并利用模拟数据以及实际数据进行对比分析证明了该算法的可行性和有效性。
论文的第三章，阐述了利用激发-发射荧光法(EEMs)对组分复杂的煤焦油实际样品中的三种多环芳烃：蒽、芘和(艹屈)的同时分辨和定量测定方法。首先利用三维荧光进行测定，然后，利用平行因子法(PARAFAC)对模拟体系和实际体系的数据进行分辨。实验结果表明相对于以往测定多环芳烃的方法而言，该方法可避免或减少烦琐的样品预处理和分离过程，对煤焦油实际样品中的待测多环芳烃组分实现了快速和简单的测定。
论文的第四章，发展了在无须预分离的情况下，利用三维激发-发射荧光法测定中药秦皮中的两种主要成分秦皮甲素和秦皮乙素的方法。利用三维荧光进行测定，然后利用交替三线性分解算法(ATLD)对该数据进行分解，模拟样本和实际样本分辨和回归结果表明，在秦皮中其它荧光背景干扰共存下，可实现对秦皮萃取液中两种主要成分秦皮甲素和秦皮乙素的同时分辨和定量测定。
论文的第五章，建议了对存在于环境以及能源原料中的五种二甲基苯酚异构体的复杂混合体系进行同时分辨和定量测定的方法。该色谱和光谱严重重叠的复杂体系，经高效液相色谱-光二极管阵列检测联用仪(HPLC-DAD)检测后，结合选取较佳保留时间及较佳光谱波长范围的办法选取数据，然后，利用化学计量学中的交替三线性分解算法(ATLD)对选取的实验数据进行解析，在二甲基苯酚的五种异构体复杂混合体系中实现了同时分辨及定量测定。
In the introduction section of this thesis, the history of chemometrics has been stated in brief at first, then, the development of trilinear data resolution and calibration in chemometrics was emphasized, which involving the three-way models trilinear decomposition algorithms as well as the applications of these algorithms to the real system in different fields.
In chapter 2, the theory of an improved trilinear decomposition algorithm based on a lagrange operator (LO) has been described. The traditional parallel factor algorithm (PARAFAC) was improved to converge faster and overcome the sensibility to estimate the number of components by this method, which were proved to be feasible and efficient by a simulated data and a measured data.
In chapter 3, a method for simultaneous resolution and determination of three components ( pyrene, chrysene and anthracene) in complex coal tar system has been introduced. The simulated and real systems were measured by excitation-emission matrix fluospectroscopy (EEMs) and the measured data were resolved by parallel factor analysis method. This method was proved to be a fast and simple way in the determination of polycyclic aromatic hydrocarbons (PAHs) without any pretreatment and separation in the complex coal tar samples.
In chapter 4, a new procedure for simultaneous resolution and determination of two components (aesulin and aesculetin) in complex cortex fraxini system has been developed. The two components were measured by excitation-emission matrix fluospectroscopy (EEMs) both in simulated and real system. The results of measured data, which were resolved by alternating trilinear decomposition method (ATLD) . It was shown that it was feasible and simple method in the determination of two main components in the complex cortex fraxini without pretreatment and separation.
In chapter 5, a method for the simultaneous resolution and determination of the five isomers of dimethylphenols contained in the environments and energy has been stated. The simulated system, whose spectra and chromatograms were overlapped seriously, was measured by HPLC-DAD. The measured data, which were selected in the better region of the chromatograms and spectra, were resolved by alternating
trilinear decomposition method (ATLD). The results of the experiment shown that the simultaneous resolution and of the five isomers of dimethylphenols were realized.
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