化学计量学方法在动力学过程分析中的应用

The Application of Chemometrics Methods in Chemical Kinetics Process Analysis

提出了一种公因子分析的新方法。通过这一方法 ,对一个动力学体系 ,我们能够从两个不同的波长范围或反应时间范围的数据阵中获得共同组分的数目和它们的光谱或浓度曲线。将这一方法结合正交投影(OPR)技术 ,成功地应用于聚苯胺掺杂质子酸反应体系数据阵的解析 ,获得了这一过程中聚苯胺本征态及掺杂后两个新生结构的光谱和浓度变化曲线。基于解析结果可以推断 :聚苯胺质子酸掺杂可能生成PANHn +n(α)、PANHn +n (β)两个不同结构的产物 ,他们间可相互转化。

A new method for common factor analysis is developed. The number of common components and their pure spectra and/or pure concentration curves can be obtained by using the method from two data matrixes of different wavelength area or reaction time area in chemical kinetics system. The method combined with orthogonal projection resolution technique was successfully applied to resolve data matrix of reaction system of polyaniline doped with proton acid. The spectra and the concentration curves of primary polyaniline and two structures formed newly in the reaction process were obtained. Based on the resolution results, we may infer that two kinds of products of different structure, PANH(n)(n+) (alpha) and PANH(n)(n+) (beta), are formed in the reaction process. It can transform each other.