摘要
基于液相色谱理论模型,以磺胺类药物和儿茶素类化合物的液相色谱实验数据为参考,构建了不同分离条件下的保留参数预测模型,并采用指数修正的高斯函数描述实际色谱峰的拖尾效应。通过Virtools平台构建三维实验场景和工作站软件,实现了梯度及非梯度淋洗条件下各种参数的色谱数据的动态模拟以及色谱数据的采集、存储、重载和分析功能。开发了高仿真的液相色谱虚拟实验室和功能完备的工作站系统,并将仿真结果与实验结果进行比较,证明了所构建理论模型的合理性。
Based on the theoretical model of liquid chromatography and the liquid chromatography experimental data of the sulfa drugs and catechin compounds, the forecasting model of reserve parameters in different separation condition is constructed. And the delay effect of chromatographic peak is described by exponentially modified Gaussian function （EMG）. To construct the 3d experimental scene and workstations through the Virtools platform, and lots of functions are realized, such as the dynamic simulation various parameters of chromatographic data in different separation condition of gradient elution; collection, storage, overlap and analysis capabilities of the chromatographic data. High simulation high performance liquid chromatography （HPLC） virtual laboratory and complete function workstation system are developmented. The comparison results of the simulation chromatogram and the experimental chromatogram demonstrate that the rationality of the theoretical model.
出处
《计算机与应用化学》
CAS
CSCD
北大核心
2012年第12期1483-1487,共5页
Computers and Applied Chemistry
