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首页> 外文期刊>Journal of chromatography, A: Including electrophoresis and other separation methods >Utility of linear and nonlinear models for retention prediction in liquid chromatography
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Utility of linear and nonlinear models for retention prediction in liquid chromatography

机译：液相色谱保留预测线性和非线性模型的效用

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Linear solvation strength model in reversed-phase liquid chromatography assumes linear relationship between In k and Phi. In this work we show that this assumption is true only in narrow range of mobile phase strength. The In k versus Phi relationship could be more accurately described by three-parametric non-linear model in a wide range of eluent strength. We investigated the consequences of non-linearity on retention prediction accuracy and analyte retention behavior in reversed-phase chromatography. When the In k versus Phi is measured in narrow range of mobile phase strength (Delta Phi similar to 0.1-0.2) both linear and nonlinear models provide comparable retention prediction results. We propose that the linear trend of In k versus Phi relationship is obtained in the range flanking the elution factor k(e) (value of retention factor at the column end). We calculated and plotted changes of retention factor of analytes along the column. The visualization illustrates the ranges of retention factor values participating in separation during gradient. For typical gradient slopes employed in liquid chromatography practice and small molecules the elution factor k(e) value is between 2 and 8. As a simplified generalization for typical gradient slopes we propose using linear In k versus Phi trend in the k range between 1 and 30. The spreadsheet was utilized to compare the retention prediction accuracy of linear and non-linear retention models. When fitting In k versus Phi trend in k range 1-30 the simple linear model is in good agreement with nonlinear model with retention time prediction error 0.3-4.7% (for gradient slope 0.013-0.260). (C) 2019 Elsevier B.V. All rights reserved.
机译：反相液相色谱中的线性溶剂化强度模型假设K和PHI之间的线性关系。在这项工作中，我们表明，这一假设仅在狭窄的流动相位强度范围内。在广泛的洗脱强度中，三参数非线性模型可以更准确地描述K与PHI关系。我们研究了反相色谱中的非线性对保留预测准确度和分析物保留行为的后果。当以K与披在窄的范围内移动相的强度（德尔塔披类似于0.1-0.2）的被测量的线性和非线性模型提供可比保持的预测结果。我们提出，在侧翼的范围内获得K与PHI关系的线性趋势（e）（塔末端保留因子的值）。我们计算并绘制了沿柱子的分析物保留因子的变化。可视化示出了参与梯度分离的保留因子值的范围。对于液相色谱实践中使用的典型梯度斜面和小分子，洗脱因子K（e）值为2和8.作为典型梯度斜面的简化概括，我们提出在k范围内的K范围内的k与Phi趋势中的线性趋势。 30.使用电子表格来比较线性和非线性保留模型的保留预测精度。当在K范围内拟合K与PHI趋势时，简单的线性模型与保留时间预测误差0.3-4.7％的非线性模型非常一致（对于梯度斜率0.013-0.260）。 （c）2019 Elsevier B.v.保留所有权利。

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