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A method of calculating the second dimension hold-up time for comprehensive two-dimensional gas chromatography.

ABSTRACT: 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.

SUBMITTER: Koo I

PROVIDER: S-EPMC3459176 | biostudies-literature | 2012 Oct

REPOSITORIES: biostudies-literature

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A method of calculating the second dimension hold-up time for comprehensive two-dimensional gas chromatography.

Koo Imhoi I Zhao Yaping Y Zhang Jun J Kim Seongho S Zhang Xiang X

Journal of chromatography. A 20120828

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 funct ...[more]

PMID: 22964052

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Project description:BackgroundComprehensive two-dimensional gas chromatography coupled with mass spectrometry (GC × GC-MS) is a powerful technique which has gained increasing attention over the last two decades. The GC × GC-MS provides much increased separation capacity, chemical selectivity and sensitivity for complex sample analysis and brings more accurate information about compound retention times and mass spectra. Despite these advantages, the retention times of the resolved peaks on the two-dimensional gas chromatographic columns are always shifted due to experimental variations, introducing difficulty in the data processing for metabolomics analysis. Therefore, the retention time variation must be adjusted in order to compare multiple metabolic profiles obtained from different conditions.ResultsWe developed novel peak alignment algorithms for both homogeneous (acquired under the identical experimental conditions) and heterogeneous (acquired under the different experimental conditions) GC × GC-MS data using modified Smith-Waterman local alignment algorithms along with mass spectral similarity. Compared with literature reported algorithms, the proposed algorithms eliminated the detection of landmark peaks and the usage of retention time transformation. Furthermore, an automated peak alignment software package was established by implementing a likelihood function for optimal peak alignment.ConclusionsThe proposed Smith-Waterman local alignment-based algorithms are capable of aligning both the homogeneous and heterogeneous data of multiple GC × GC-MS experiments without the transformation of retention times and the selection of landmark peaks. An optimal version of the SW-based algorithms was also established based on the associated likelihood function for the automatic peak alignment. The proposed alignment algorithms outperform the literature reported alignment method by analyzing the experiment data of a mixture of compound standards and a metabolite extract of mouse plasma with spiked-in compound standards.

Dataset Information

A method of calculating the second dimension hold-up time for comprehensive two-dimensional gas chromatography.

Publications

A method of calculating the second dimension hold-up time for comprehensive two-dimensional gas chromatography.

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