Torres-Lapasió J R, García-Alvarez-Coque M C, Rosés M, Bosch E
Departament de Química Analítica, Universitat de València, Burjassot, Spain.
J Chromatogr A. 2002 Apr 26;955(1):19-34. doi: 10.1016/s0021-9673(02)00205-4.
A previously reported algorithm, based on the equation: log k = (log k)o + p(PN(m) - PN(s)), that relates the retention in reversed-phase liquid chromatography with solute (p), mobile phase (PN(m)) and stationary phase (PN(s)) relative polarity parameters, is improved. The retention data reported by several authors for different sets of compounds, eluted with acetonitrile-water and methanol-water mixtures, are used to test the algorithm and elaborate a database of p values. The methodology is successfully applied to predict the retention using PN(m), values calculated as PN(m) = 1.00 - (2.13phi)/(1+1.4phi) for acetonitrile-water and PN(m) = 1.00 - (1.33phi)/(l1 + 0.47phi) for methanol-water, phi being the organic solvent volumetric fraction. The polarity parameters are demonstrated to be useful to transfer retention data between solvent systems and between columns. Accordingly, the retention in a solvent system is predicted by characterising the working column with a small training set of compounds having diverse polarities, and using the p values known for another solvent system or column. The p polarity parameter is found to be a good descriptor of the retention, allowing the prediction of the expected elution order and peak overlaps.
一种先前报道的基于方程log k = (log k)o + p(PN(m) - PN(s))的算法得到了改进，该方程将反相液相色谱中的保留与溶质（p）、流动相（PN(m)）和固定相（PN(s)）的相对极性参数联系起来。几位作者报道的不同化合物组在乙腈 - 水和甲醇 - 水混合物中洗脱的保留数据用于测试该算法并建立一个p值数据库。该方法成功应用于使用PN(m)预测保留，对于乙腈 - 水，PN(m) = 1.00 - (2.13φ)/(1 + 1.4φ)；对于甲醇 - 水，PN(m) = 1.00 - (1.33φ)/(1 + 0.47φ)，其中φ为有机溶剂体积分数。结果表明，极性参数对于在溶剂系统之间以及柱之间转移保留数据是有用的。因此，通过用一组具有不同极性的小化合物训练集对工作柱进行表征，并使用已知的另一溶剂系统或柱的p值，可以预测在一个溶剂系统中的保留情况。发现p极性参数是保留的一个良好描述符，能够预测预期的洗脱顺序和峰重叠情况。
