Retention Database for Prediction, Simulation, and Optimization of GC Separations Article Swipe
Tillman Brehmer
,
Benny Duong
,
Manuela Marquart
,
Luise Friedemann
,
Peter J. Faust
,
Peter Boeker
,
Matthias Wüst
,
Jan Leppert
·
YOU?
·
· 2023
· Open Access
·
· DOI: https://doi.org/10.1021/acsomega.3c01348
YOU?
·
· 2023
· Open Access
·
· DOI: https://doi.org/10.1021/acsomega.3c01348
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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Metadata
- Type
- article
- Language
- en
- Landing Page
- https://doi.org/10.1021/acsomega.3c01348
- https://pubs.acs.org/doi/pdf/10.1021/acsomega.3c01348
- OA Status
- gold
- Cited By
- 12
- References
- 26
- Related Works
- 10
- OpenAlex ID
- https://openalex.org/W4377861342
All OpenAlex metadata
Raw OpenAlex JSON
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https://openalex.org/W4377861342Canonical identifier for this work in OpenAlex
- DOI
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https://doi.org/10.1021/acsomega.3c01348Digital Object Identifier
- Title
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Retention Database for Prediction, Simulation, and Optimization of GC SeparationsWork title
- Type
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articleOpenAlex work type
- Language
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enPrimary language
- Publication year
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2023Year of publication
- Publication date
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2023-05-23Full publication date if available
- Authors
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Tillman Brehmer, Benny Duong, Manuela Marquart, Luise Friedemann, Peter J. Faust, Peter Boeker, Matthias Wüst, Jan LeppertList of authors in order
- Landing page
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https://doi.org/10.1021/acsomega.3c01348Publisher landing page
- PDF URL
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https://pubs.acs.org/doi/pdf/10.1021/acsomega.3c01348Direct link to full text PDF
- Open access
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YesWhether a free full text is available
- OA status
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goldOpen access status per OpenAlex
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https://pubs.acs.org/doi/pdf/10.1021/acsomega.3c01348Direct OA link when available
- Concepts
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Isothermal process, Retention time, Work (physics), Computer science, Chemistry, Range (aeronautics), Process engineering, Database, Chromatography, Materials science, Thermodynamics, Engineering, Mechanical engineering, Physics, Composite materialTop concepts (fields/topics) attached by OpenAlex
- Cited by
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12Total citation count in OpenAlex
- Citations by year (recent)
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2025: 4, 2024: 3, 2023: 5Per-year citation counts (last 5 years)
- References (count)
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26Number of works referenced by this work
- Related works (count)
-
10Other works algorithmically related by OpenAlex
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