Abstract:

The solute concentration is one of the key factors in chemical process study．The difficulty in obtaining highly accurate concentration measurements is a significant limitation to the development of reliable techniques for the modeling，monitoring，and optimizing of chemical process．In this work，attenuated total reflection Fourier Transform Infrared Spectroscopy（ATR-FTIR）is coupled with partial least square（PLS）to provide a solute concentration calibration model，in which the IR absorbances constitute the prediction variables of PLS and the concentration is  the prediction outputs．The a model is tested by a multicomponent system，the esterification of ethylparaban．Results show that the model can give reliable on-line solute concentration measurements with enough accuracy for online monitoring．

摘要：

物质浓度是对化工过程进行研究和建模的关键因素，对物质浓度进行准确的在线测量是过程研究后续工作（在线监测、动态优化等）的基础之一。本文利用在线红外测量仪，采用部分最小二乘法建立红外吸收光谱和反应体系浓度的关系模型，通过对羟基苯甲酸乙酯反应过程实例验证，说明该模型有很好的预测效果，可用于浓度的在线测量。