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Comparing columns for gas chromatography with the two-parameter model for retention prediction
Stockholm University, Faculty of Science, Department of Analytical Chemistry.
Stockholm University, Faculty of Science, Department of Analytical Chemistry.ORCID iD: 0000-0002-1598-7093
Stockholm University, Faculty of Science, Department of Analytical Chemistry.
2011 (English)In: Journal of Chromatography A, ISSN 0021-9673, E-ISSN 1873-3778, Vol. 1218, no 31, 5305-5310 p.Article in journal (Refereed) Published
Abstract [en]

The retention times of selected compounds in temperature programmed gas chromatography were predicted using a two-parameter model, on the basis of thermodynamic data obtained from isothermal runs on seven capillary columns, primarily substituted with 5% diphenylsiloxane. The scope for using thermodynamic data obtained from isothermal runs on one column to optimize separation on a different column or a different instrument setup was investigated. Additionally, the predictive utility of thermodynamic data obtained using a DB-5 column that had been in use for three years was compared to that of a new column of the same model. It was found that satisfactory separation could be achieved on one capillary column or instrument setup on the basis of thermodynamic data obtained using a different column or instrument set-up.

Place, publisher, year, edition, pages
2011. Vol. 1218, no 31, 5305-5310 p.
Keyword [en]
Gas chromatography, Prediction, Retention time, PCA score plot, Aged column, Thermodynamic properties
National Category
Natural Sciences
Identifiers
URN: urn:nbn:se:su:diva-68295DOI: 10.1016/j.chroma.2011.05.082ISI: 000293432200035OAI: oai:DiVA.org:su-68295DiVA: diva2:477973
Note

authorCount :3

Available from: 2012-01-15 Created: 2012-01-03 Last updated: 2017-06-20
In thesis
1. Retention time predictions in Gas Chromatography
Open this publication in new window or tab >>Retention time predictions in Gas Chromatography
2011 (English)Doctoral thesis, comprehensive summary (Other academic)
Abstract [en]

In gas chromatography, analytes are separated by differences in their partition between a mobile phase and a stationary phase. Temperature-program, column dimensions, stationary and mobile phases, and flow rate are all parameters that can affect the quality of the separation in gas chromatography. To achieve a good separation (in a short amount of time) it is necessary to optimize these parameters. This can often be quite a tedious task.

Using computer simulations, it is possible to both gain a better understanding of how the different parameters govern retention and separation of a given set of analytes, and to optimize the parameters within minutes. In the research presented here, this was achieved by taking a thermodynamic approach that used the two parameters ΔH (enthalpy change) and ΔS (entropy change) to predict retention times for gas chromatography. By determining these compound partition parameters, it was possible to predict retention times for analytes in temperature-programmed runs. This was achieved through the measurement of the retention times of n-alkanes, PAHs, alcohols, amines and compounds in the Grob calibration mixture in isothermal runs. The isothermally obtained partition coefficients, together with the column dimensions and specifications, were then used for computer simulation using in-house software.

The two-parameter model was found to be both robust and precise and could be a useful tool for the prediction of retention times. It was shown that it is possible to calculate retention times with good precision and accuracy using this model. The relative differences between the predicted and experimental retention times for different compound groups were generally less than 1%.

The scientific studies (Papers I-IV) are summarized and discussed in the main text of this thesis. 

Place, publisher, year, edition, pages
Stockholm: Department of Analytical Chemistry, Stockholm University, 2011. 63 p.
Keyword
gas chromatography, computer simulation, two-parameter model, retention time prediction
National Category
Analytical Chemistry
Research subject
Analytical Chemistry
Identifiers
urn:nbn:se:su:diva-55088 (URN)978-91-7447-210-3 (ISBN)
Public defence
2011-04-01, Magnélisalen, Kemiska övningslaboratoriet, Svante Arrhenius väg 16 B, Stockholm, 10:00 (Swedish)
Opponent
Supervisors
Note
At the time of the doctoral defense, the following paper was unpublished and had a status as follows: Paper 4: Submitted.Available from: 2011-03-10 Created: 2011-02-28 Last updated: 2012-07-26Bibliographically approved

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