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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 experimental data of sulfa drugs and catechins, the prediction model of retention parameters under different separation conditions was constructed and the Gaussian function of exponential modification was used to describe the actual chromatographic peaks Trailing effect. The three-dimensional experiment scene and workstation software were constructed through Virtools platform. The dynamic simulation of chromatographic data of various parameters under gradient and non-gradient elution conditions and the acquisition, storage, overloading and analysis of chromatographic data were realized. The high simulation liquid chromatography virtual laboratory and the fully functional workstation system are developed. The simulation results are compared with the experimental results, which proves the rationality of the theoretical model.