Retention Database for Prediction, Simulation, and Optimization of GC Separations
- 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.
Document Type: | Article |
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Language: | English |
Author: | Tillman Brehmer, Benny Duong, Manuela Marquart, Luise Friedemann, Peter J. Faust, Peter Boeker, Matthias Wüst, Jan Leppert |
Parent Title (English): | ACS Omega |
Volume: | 8 |
Issue: | 22 |
Number of pages: | 11 |
First Page: | 19708 |
Last Page: | 19718 |
ISSN: | 2470-1343 |
URN: | urn:nbn:de:hbz:1044-opus-73181 |
DOI: | https://doi.org/10.1021/acsomega.3c01348 |
PMID: | https://pubmed.ncbi.nlm.nih.gov/37305293 |
Publisher: | American Chemical Society (ACS) |
Publishing Institution: | Hochschule Bonn-Rhein-Sieg |
Date of first publication: | 2023/05/23 |
Copyright: | © 2023 The Authors. Published by American Chemical Society |
Funding: | This research work was funded by the German Research Agency (DFG), grant 452897652. |
Keyword: | Biological databases; Chemical calculations; Chromatography; Phenyls; Solution chemistry |
Departments, institutes and facilities: | Fachbereich Angewandte Naturwissenschaften |
Dewey Decimal Classification (DDC): | 5 Naturwissenschaften und Mathematik / 54 Chemie / 540 Chemie und zugeordnete Wissenschaften |
Entry in this database: | 2023/06/15 |
Licence (German): | Creative Commons - CC BY - Namensnennung 4.0 International |