消元-叠代目标转换因子法解析复杂反应的动力学

对于两个反应物都有吸收的反应体系中测得的光谱动力学矩阵,由于两者的最大浓度位置都出现在测量的第一个时间点,用SM法解析这类最大浓度完全重叠的2种组分的动力学曲线是十分困难的。本文以消元法结合ITTFA的方法,对这类动力学-光谱数据进行处理。在光谱中逐步地消去已知组分使数据矩阵得到简化,然后用叠代的方法解析出两反应物的动力学曲线和光谱。这种方法还可能得到该反应中其他物质的更可靠的解。

Resolution on kinetic processes of complex reaction via component Annihilation-ITTFA method

To the kinetic-spectra matrix measured from a chemical reaction where two reactants have absorptions, because the maximum concentrations of both reactants are at the first time point, it is very hard to get the concentration profiles by using soft-modeling method. To deal with such kind of kinetic-spectra matrix, a component annihilation method combined with ITTFA is proposed. The data matrix is simplified gradually with the elimination of known components in the spectra and then through the iteration method the concentration profiles of the two reactants are finally reached. Based on the method mentioned above it is possible to get more reliable resolution on the other components of the reaction.