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Retention time prediction of compounds in Grob standard mixture for apolar capillary columns in temperature-programmed gas chromatography
Stockholm University, Faculty of Science, Department of Analytical Chemistry.
Stockholm University, Faculty of Science, Department of Analytical Chemistry.
Stockholm University, Faculty of Science, Department of Analytical Chemistry.
2009 (English)In: Analytical and Bioanalytical Chemistry, ISSN 1618-2642, E-ISSN 1618-2650, Vol. 393, no 1, 327-334 p.Article in journal (Refereed) Published
Abstract [en]

This paper presents an extension of a previous investigation in which the behavior of nonpolar compounds in temperature-programmed gas chromatographic runs was predicted using thermodynamic (entropy and enthalpy) parameters derived from isothermal runs. In a similar manner, entropy and enthalpy parameters were determined for a Grob standard mixture of compounds with widely varying chemical characteristics. These parameters were used to predict the retention times and chromatographic behaviors of the compounds on four gas chromatography capillary columns: three that had phenyl-based stationary phases (with degrees of substitution of 0%, 5% and 50%) and one with (50%) cyanopropyl substitution. The predictions matched data empirically obtained from temperature-programmed chromatographic runs for all of the compounds extremely well, despite the wide variations in polarity of both the compounds and stationary phases. Thus, the results indicate that such simulations could greatly reduce the time and material costs of chromatographic optimizations.

Place, publisher, year, edition, pages
2009. Vol. 393, no 1, 327-334 p.
Keyword [en]
Gas chromatography, Grob standard mixture, Retention time, Retention order, Prediction
National Category
Analytical Chemistry
Research subject
Analytical Chemistry
Identifiers
URN: urn:nbn:se:su:diva-54986DOI: 10.1007/s00216-008-2295-2ISI: 000261831000037OAI: oai:DiVA.org:su-54986DiVA: diva2:399763
Available from: 2011-02-23 Created: 2011-02-23 Last updated: 2017-12-11Bibliographically approved
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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