利用现代分析仪器结合化学计量学软件开设化学动力学实验

开设了“紫外光谱法在线测量连串反应动力学过程”的综合性实验。使用DAD紫外光谱仪在线测量邻苯二甲酸二乙酯在碱性条件下水解的连串反应,该反应体系中各组分的光谱重叠严重。利用化学计量学中的目标试验-数值遗传算法(TT—NGA)优化搜索动力学参数,采用Delphi7．0编写了处理实验数据的辅助教学软件TTNGA．exe,在Windows系统下该软件可方便使用。用该软件处理测得的动力学-光谱矩阵可以快速方便地获得各组分的纯光谱,动力学曲线和反应级数及速率常数。该实验的开设,培养了学生使用现代分析仪器并利用计算机技术和数学知识解决化学问题的能力,取得了良好的教学效果。

The attempt of modern instrumental analysis with chemometric method in the experiment of chemical kinetic

A comprehensive experiment called "Online measuring the kinetic process of the consecutive reaction by using ultraviolet spectroscopic" is designed. The data acquisition from the reaction of the alkaline hydrolysis of diethyl phthalate ( DEP) was carried out smoothly on line analysis using Agilent 8450 ultraviolet photometer. The reaction is a consecutive one and the spectra got of all the re actant intermediate and product are highly overlapped. It is impossible to resolve the spectra and get the necessary kinetic information by ordinary means. However a windows-based data processing system, i. e. a teaching software programed by Delphi7.0, was built which uses Chemometric method of Target Testing-Numeric Genetic Algorithm (TT-NGA) to optimize the kinetic parameters of the reaction. Studying on the kinetic-spectral data matrix with this software, we could get all the details with satisfaction, such as the spectrum of every component, the concentration profiles, the reaction order and its rate constant. The experiment helps the students use the knowledge of mathematics and computer in the modern instrumental analysis practice and has had excellent teaching effects in the open laboratory program.