Estimation of retention parameters from temperature programmed gas chromatography

Leppert, Jan; Brehmer, Tillman; Wüst, Matthias; Boeker, Peter

doi:10.1016/j.chroma.2023.464008

Cited by 3 publications

(7 citation statements)

References 30 publications

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“…The determined retention factors from isothermal measurements are plotted against the isothermal temperature. The detailed ln k values for each compound can be found in the GitHub project . The internet link to the data is available in the Supporting Information.…”

Section: Resultsmentioning

confidence: 99%

“…The detailed ln k values for each compound can be found in the GitHub project. 25 The internet link to the data is available in the Supporting Information . The plots and fits as ln k over T for allergenic compounds, 16 EPA-PAH, FAMEs, and triglycerides on the Rxi17SilMS are shown in Figure 2 .…”

Section: Resultsmentioning

confidence: 99%

“…The presented database now includes data for more than 280 substances on up to 20 different stationary phases. The full database is available at GitHub . The data are suitable for prediction, simulation, and optimization of GC separations.…”

Section: Discussionmentioning

confidence: 99%

“…All other calculations were performed in a Pluto notebook using the programming language Julia . The notebook is available in the project “RetentionData” via GitHub . For robust fitting and outlier detection, the package RAFF.jl was used .…”

Section: Methodsmentioning

confidence: 99%

“… 24 The notebook is available in the project “RetentionData” via GitHub. 25 For robust fitting and outlier detection, the package RAFF.jl was used. 26 For linear and multivariate fits, the package LsqFit.jl was used.…”

Section: Methodsmentioning

confidence: 99%

See 4 more Smart Citations

Retention Database for Prediction, Simulation, and Optimization of GC Separations

Brehmer,

Duong,

Marquart

et al. 2023

ACS Omega

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This work presents an open source database with suitable retention parameters for prediction and simulation of GC separations and gives a short introduction to three common retention models. Useful computer simulations play an important role to save resources and time in method development in GC. Thermodynamic retention parameters for the ABC model and the K-centric model are determined by isothermal measurements. This standardized procedure of measurements and calculations, presented in this work, have a useful benefit for all chromatographers, analytical chemists, and method developers because it can be used in their own laboratories to simplify the method development. The main benefits as simulations of temperature-programed GC separations are demonstrated and compared to measurements. The observed deviations of predicted retention times are in most cases less than 1%. The database includes more than 900 entries with a large range of compounds such as VOCs, PAHs, FAMEs, PCBs, or allergenic fragrances over 20 different GC columns.

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Section: Resultsmentioning

confidence: 99%

Section: Resultsmentioning

confidence: 99%

Section: Discussionmentioning

confidence: 99%

Section: Methodsmentioning

confidence: 99%