A method of calculating the second dimension hold-up time for comprehensive two-dimensional gas chromatography
A method of calculating the second dimension hold-up time for comprehensive two-dimensional gas chromatography
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DOI：
10.1016/j.chroma.2012.08.068
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发表时间：
2012-10-19
影响因子：
4.1
通讯作者：
Zhang, Xiang
中科院分区：
文献类型：
--
作者：
Koo, Imhoi;Zhao, Yaping;Zhang, Xiang
将二维柱的温度信息引入到计算模型中，提出了一种综合二维气相色谱数据的二维持留时间的计算方法。该模型是通过研究6个文献报道的非线性模型中各系数之间的关系以及各系数与二维柱温之间的关系来建立的。选择最稳健的非线性函数，建立了新的二维保留时间计算模型，将与柱温有显著相关性的系数替换为柱温表达式。所提出的方程的优点是8个参数可以解释整个色谱区(包括不受正构烷烃保留时间限制的色谱区)的二维保留时间以及与正构烷烃和柱温对应的保留时间。为了优化实验设计，采集正构烷烃的等温数据，建立二维持留时间模型，应同时考虑柱温差和等温实验次数。得出的结论是，总共5到6次温差为40或50摄氏度的等温实验足以生成准确的模型。在计算GC×GC数据的二维持留时间时，这些条件的检验均方误差为0.0428~0.0532。(C)2012爱思唯尔B.V.保留所有权利。
A method of calculating the second dimension hold-up time for comprehensive two-dimensional gas chromatographic (GC x GC) data was developed by incorporating the temperature information of the second dimension column into the calculation model. The model was developed by investigating the relationship between the coefficients in each of six literature reported nonlinear models and the relationship between each coefficient and the second dimension column temperature. The most robust nonlinear function was selected and further used to construct the new model for calculation of the second dimension retention time, in which the coefficients that have significant correlation with the column temperature are replaced with expressions of column temperature. An advantage of the proposed equation is that eight parameters could explain the second dimension hold-up time as well as retention time corresponding to n-alkanes and column temperature in the entire chromatographic region, including the chromatographic region not bounded by the retention times of n-alkanes. To optimize the experimental design for collecting the isothermal data of n-alkanes to create the second dimension hold-up time model, the column temperature difference and the number of isothermal experiments should be considered simultaneously. It was concluded that a total of 5 or 6 isothermal experiments with temperature difference of 40 or 50 degrees C are enough to generate an accurate model. The test mean squared error (MSE) of those conditions ranges from 0.0428 to 0.0532 for calculation of the second dimension hold-up time for GC x GC data. (C) 2012 Elsevier B.V. All rights reserved.