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本文对参与质子反应的物质在HPLC中的行为进行了模拟。介绍了用图论方法推求多元酸、多元碱和两性物质在HPLC中分配比D随pH变化的公式。利用这些公式可以从实验数据中求出各种酸或碱的离解常数。利用这些公式可以从实验数据中求出各种形体在固定相/流动相中的分配系数,再用相关分析可求出各形体在辛醇/水中的分配系数10gP。利用这些公式可以得到各种pH条件下色谱峰的模拟图形。
In this paper, the behavior of substances involved in proton reaction in HPLC was simulated. In this paper, the formula for calculating the distribution ratio D of polybasic acid, polybasic and ampholytic substances with pH in HPLC by graph theory is introduced. Using these formulas, the dissociation constants of various acids or bases can be found from the experimental data. Using these formulas, the distribution coefficients of various forms in the stationary phase / mobile phase can be obtained from the experimental data. Then, the correlation coefficient can be used to determine the partition coefficient of each form in octanol / water (10 gP). Using these formulas, you can get simulation plots of the chromatographic peaks at various pH conditions.