TY - JOUR
T1 - A method of calculating the second dimension hold-up time for comprehensive two-dimensional gas chromatography
AU - Koo, Imhoi
AU - Zhao, Yaping
AU - Zhang, Jun
AU - Kim, Seongho
AU - Zhang, Xiang
N1 - Funding Information:
This work was supported by National Institute of Health (NIH) grant 1RO1GM087735 through the National Institute of General Medical Sciences (NIGMS).
PY - 2012/10/19
Y1 - 2012/10/19
N2 - A method of calculating the second dimension hold-up time for comprehensive two-dimensional gas chromatographic (GC × 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. °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 × GC data.
AB - A method of calculating the second dimension hold-up time for comprehensive two-dimensional gas chromatographic (GC × 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. °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 × GC data.
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U2 - 10.1016/j.chroma.2012.08.068
DO - 10.1016/j.chroma.2012.08.068
M3 - Article
C2 - 22964052
AN - SCOPUS:84866535815
VL - 1260
SP - 193
EP - 199
JO - Journal of Chromatography
JF - Journal of Chromatography
SN - 0021-9673
ER -