卡尔曼滤波光谱法用于化学平衡研究

提出了光谱法与卡尔曼滤波及因子分析相结合的新方法以研究化学平衡,将复杂的化学平衡视为特殊的多组分混合体系,其中各物种在不同介质中存在相互的平衡,卡尔曼滤波及因子分析被用作有效的化学计量学分辨工具,从光谱数据中提取信息,已用于确定所存在的物种数目和浓度以及平衡常数,本文以部分三苯甲烷试剂为例确定其酸碱平衡常数。

On Chemical Equilibrium by Kalman Filtering Spectrometry

New methods based on the combination of spectrometry with Kalman filtering (KF) and factor analysis (FA) are proposed for investigation of chemical equilibria. Complex chemical equilibria are considered as special mixture systems with multicomponent in which there exist mutual equilibria among species in various media. Kalman filtering and factor analysis are used as an effective chemo-metrics resolution tool to extract the information from the spectral data. The number and concentrations of the existing species and the equilibrium constants between base and acid are estimated for some triphenylmethane (triaromylmethane) indicators or reagents.