Analytical-Chemistry Group, van't Hoff Institute for Molecular Sciences, University of Amsterdam, Nieuwe Achtergracht 166, 1018 WV-Amsterdam, The Netherlands.
Anal Chem. 2010 Oct 15;82(20):8525-36. doi: 10.1021/ac101420f.
A method to optimize different objectives (total analysis time, total peak capacity, and total dilution) has been applied to comprehensive two-dimensional liquid chromatography. The approach is based on Pareto-optimality, and it yields optimal parameters (column particle sizes, column diameters, and modulation times). Losses in the peak capacities in the first dimension (due to undersampling) and in the second dimension (due to high injection volumes) have been taken into account. The first effect (detection band broadening) reduces the original peak capacity by about a half, the second effect can reduce the total peak capacity by an additional half. Thus, the total loss in peak capacity may be 75% of its theoretical value. Analytical expressions to calculate these effects under gradient and isocratic conditions are derived. Of particular interest is the study of the optimal modulation times, which corresponded to between 2 and 3 two-dimensional runs per one-dimensional peak. The effects of using gradient or isocratic elution, conventional (40 MPa) or "ultra-high" (100 MPa) pressures, and focusing between the first and second dimensions were also studied. A trade-off between total peak capacity, total analysis time, and total dilution can be established.
已将一种优化不同目标（总分析时间、总峰容量和总稀释度）的方法应用于全面二维液相色谱。该方法基于帕累托最优性，并产生最佳参数（柱粒径、柱直径和调制时间）。已考虑到一维（由于欠采样）和二维（由于高进样量）中峰容量的损失。第一个效应（检测带展宽）将原始峰容量降低约一半，第二个效应可使总峰容量进一步降低一半。因此，峰容量的总损失可能为其理论值的 75%。推导出了在梯度和等度条件下计算这些效应的分析表达式。特别感兴趣的是优化调制时间的研究，其对应于每一个一维峰进行 2 到 3 次二维运行。还研究了使用梯度或等度洗脱、常规（40 MPa）或“超高压”（100 MPa）压力以及在第一维和第二维之间聚焦的影响。可以在总峰容量、总分析时间和总稀释度之间建立折衷。
