动态复杂体系过程高维校正在线快速定量策略研究

Online fast quantification of components of interest in dynamic complex systems by using process higher-way calibration method is one of the most important problems in modern process analytical chemistry. In this work, its application strategy will be deeply studied, based on the foundation and advantages of multiway chemometric method for complex systems studied in our group. Firstly, a novel online measuring device based on excitation-emission matrix fluorescence will be developed for analyzing dynamic complex systems. Secondly, according to the second-order or higher-order advantages of process higher-way calibration method that quantification of analytes of interest can be achieved even in the presence of unknown interferences, especially based on trilinear, quadrilinear decomposition algorithms, will be further developed. Finally, several novel strategies will be further systematized for near real-time quantitative analysis of complex kinetic process such as the pharmacokinetic process of drugs, the apoptosis process of living cells and the degradation kinetic of pesticides. These applications will be used to demonstrate its powerful process analytical potential for dynamic complex chemical systems, which are strongly aided by mathematical separation. And it will provide useful advances to design and make online process monitoring devices for analyzing dynamic complex systems.

针对动态背景及未知干扰共存复杂体系在线快速定量难题，发扬本室化学计量学研究特色及优势，系统深入开展相关过程快速定量过程化学计量学创新性基础研究。首先优选试制在线流动浸没式荧光等量测装置，优化动态在线实验设计，快速获取可靠在线三维荧光等响应数阵，研制稳健、内存小且实用化智能数据处理软件包以及嵌入式智能仪器组件。参考递归及进化思路，结合三维荧光光谱等和利用高维校正二阶优势，筛选发展动态复杂体系在线快速定量应用新策略，省略分离等预处理步骤；筛选获取环境、生命、医学、药学、食品等科学领域若干种河水、活细胞、人体液等动态复杂体系感兴趣组分如环境污染物、细胞活性成分、抗肿瘤药物、农药残留物等在线快速定量等新应用方案；系统、深入、全面归纳总结相关过程定量化学计量学基础理论、模型、方法、算法以及新应用策略，同时为研制新颖过程快速定量监测装置提供设计理论及技术依据。

本课题针对动态背景及未知干扰共存等复杂体系多组分快速定量难题，发扬本室化学计量学研究特色及优势，系统深入开展相关过程快速定量过程化学计量学创新性基础研究。首先通过模拟在线流动量测装置，优化动态在线实验设计，快速获取可靠三维荧光等响应数阵，研究稳健、内存小且实用化智能数据处理软件包以及组件。通过参考进化思路，结合三维荧光光谱等和利用高维校正二阶优势，筛选发展动态复杂体系在线快速定量应用新策略，省略分离等预处理步骤；筛选获取环境、生命、医学、药学、食品等科学领域若干种河水、活细胞、人体液等动态复杂体系感兴趣组分如环境污染物、细胞活性成分、抗肿瘤药物、农药残留物等在线快速定量等新应用方案；系统、深入、全面归纳总结相关过程定量化学计量学基础理论、模型、方法、算法以及新应用策略，同时为研制新颖过程快速定量监测装置提供设计理论及技术依据。已发表标注项目号学术论文逾35篇。项目负责人获得中国化学会计算机化学杰出贡献奖。