Simulation software for liquid chromatography can accelerate method development capabilities. In two-dimensional chromatography this is particularly attractive because there are more method variables to consider, provided simulations can account for the effects of injecting effluent from the first dimension separation into the second dimension column. In this paper we describe the adaptation of a previously described model (the Forssén model) to enable prediction of the profile of an injection pulse as it exits an Active Solvent Modulation (ASM) valve and enters the second dimension column under a variety of flow rate and sample loop size conditions (a global model). Experimentally measured injection profiles were used to train empirical models capable of generating injection profiles as a function of sample loop volume and flow rate. The resulting parameters were then used to generate an injection profile for a loop volume not used in the training set. The resulting profile agreed well with the experimentally obtained profile for this sample loop. Finally, chromatograms were simulated using previously developed simulation software incorporating the injection profile models developed in this work. Chromatographic peaks were simulated for valerophenone on an Agilent Zorbax Stablebond C18 stationary phase with an acetonitrile/water mobile phase gradient. Results of simulations based on experimental injection profiles, profiles predicted using the Forssén or global models, and rectangular injection profiles were compared. Comparison of the resulting chromatographic peaks revealed good agreement between those produced using experimental profiles or the Forssén or global models, with less than ± 0.3% deviations for retention times and less than ± 10% deviations for the peak widths (expressed as σ).

用于液相色谱的仿真软件可以加快方法开发的能力。在二维色谱中，这是特别有吸引力的，因为要考虑的方法变量更多，前提是模拟可以说明从第一维分离向第二维色谱柱中注入废水的影响。在本文中，我们描述了对先前描述的模型（Forssén模型）的适应性，以能够预测在不同流速下退出有效溶剂调制（ASM）阀并进入第二维色谱柱的进样脉冲的轮廓。和样本定量环条件（全局模型）。实验测量的进样曲线用于训练能够根据样品定量环体积和流速生成进样曲线的经验模型。然后，将所得参数用于生成训练集中未使用的定量环的注射曲线。所得轮廓与该样品环的实验获得的轮廓非常吻合。最后，使用先前开发的仿真软件对色谱图进行仿真，该软件结合了这项工作中开发的进样图模型。在具有乙腈/水流动相梯度的Agilent Zorbax Stablebond C18固定相上模拟了戊苯甲酮的色谱峰。比较了基于实验注射轮廓，使用Forssén或全局模型预测的轮廓以及矩形注射轮廓的模拟结果。对所得色谱峰的比较表明，使用实验曲线或Forssén或全局模型生成的色谱峰之间具有良好的一致性，