Bolanca Tomislav, Cerjan-Stefanović Stefica, Lusa Melita, Rogosić Marko, Ukić Sime
University of Zagreb, Faculty of Chemical Engineering and Technology, Marulićev trg 20, 10000 Zagreb, Croatia.
J Chromatogr A. 2006 Jul 21;1121(2):228-35. doi: 10.1016/j.chroma.2006.04.036. Epub 2006 May 12.
When facing separation problems in ion chromatography, chromatographers often lack guidelines to decide a priori if isocratic elution will give enough separation in a reasonable analysis time or a gradient elution will be required. This situation may be solved by the prediction of retention in gradient elution mode by using isocratic experimental data. This work describes the development of an ion chromatographic gradient elution retention model for fluoride, chloride, nitrite, bromide, nitrate, sulfate and phosphate by using isocratic experimental data. The isocratic elution retention model was developed by applying a polynomial relation between the logarithm of the retention factor and logarithm of the concentration of competing ions; the gradient elution retention model was based on the stepwise numerical integration of the corresponding differential equation. It was shown that the developed gradient elution retention model was not significantly affected by transferring data form isocratic experiment. The root mean squared prediction error for gradient elution retention model was between 0.0863 for fluoride and 0.7027 for bromide proving a very good predictive ability of developed gradient elution retention model.
在离子色谱中遇到分离问题时，色谱工作者常常缺乏指导方针来预先确定等度洗脱能否在合理的分析时间内实现充分分离，或者是否需要梯度洗脱。通过使用等度实验数据预测梯度洗脱模式下的保留时间，这种情况或许能够得到解决。本文描述了利用等度实验数据建立氟化物、氯化物、亚硝酸盐、溴化物、硝酸盐、硫酸盐和磷酸盐的离子色谱梯度洗脱保留模型的过程。等度洗脱保留模型是通过应用保留因子的对数与竞争离子浓度的对数之间的多项式关系建立的；梯度洗脱保留模型则基于相应微分方程的逐步数值积分。结果表明，从等度实验转移数据对所建立的梯度洗脱保留模型没有显著影响。梯度洗脱保留模型的均方根预测误差在氟化物的0.0863至溴化物的0.7027之间，这证明所建立的梯度洗脱保留模型具有非常好的预测能力。
