CHEMARK Ltd., Peremarton Gyártelep P.O.B. 31., H-8182 Berhida, Hungary.
Research Group of Analytical Chemistry, University of Pannonia, Egyetem Utca 10, H-8200 Veszprém, Hungary.
Molecules. 2023 Jan 19;28(3):1031. doi: 10.3390/molecules28031031.
The Inverse Method is a widely used technique for the determination of adsorption isotherms in liquid chromatography. In this method, isotherm is determined from the overloaded peak profile of the component by the iterative solution of the mass balance equation of liquid chromatography. Successful use of this method requires a prior assumption of equation of isotherm (Langmuir, BET etc.). In this work, we have developed an inverse method that gives results of similar accuracy to the frontal analysis without assuming the equation of the isotherm. The oversaturated peaks were calculated using a spline fitted to data points instead of the derivative of the isotherm. The distribution of the isotherm points were optimized for minimizing the difference between the measured and calculated overloaded peaks. The accuracy of the developed method was verified with synthetic benchmark peaks and by the determination of isotherm of buthyl-benzoate under real conditions. The results confirmed that the accuracy of the developed method is similar to that of Frontal Analysis.
反演法是一种广泛应用于液相色谱中吸附等温线测定的技术。在该方法中，通过迭代求解液相色谱的质量平衡方程，从组分的过载峰形来确定等温线。成功应用该方法需要预先假设等温线方程（朗缪尔、BET 等）。在本工作中，我们开发了一种反演方法，该方法无需假设等温线方程，即可得到与前沿分析相似的结果。使用样条拟合数据点而不是等温线的导数来计算过饱和峰。通过优化等温线点的分布，使实测和计算的过载峰之间的差异最小化。该方法的准确性已通过合成基准峰进行了验证，并在实际条件下测定了丁酸苯酯的等温线。结果证实，该方法的准确性与前沿分析相似。
