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Journal article
A simulation-guided approach to the selection of RPLC columns for platform small molecule separations
Journal of Chromatography A, v 1730, 465131
14 Jul 2024
PMID: 39002508
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Abstract
Simulations were conducted to evaluate the potential of several hundred reversed-phase columns to separate small molecules. By calculating the retention factor of compounds in randomly generated virtual mixtures via the HSM (hydrophobic subtraction model) and applying basic chromatography theory, the simulation can estimate the retention time and peak width of every virtual compound and calculate the resolution between every adjacent pair of compounds. A preferred column set based on the number of successful separations of randomly generated virtual mixtures was developed. The tandem-column liquid chromatography (TC-LC) approach can separate 53.2% of the 16-compound samples using 20 tandem-column pairs, while single-column approach can only separate 42.6% of the 16-compound samples with 20 single columns. The preferred set of columns obtained from the simulation was almost the same as the empirical set of columns previously obtained. In screening applications, TC-LC can achieve a comparably successful separation factor (selectivity) with a smaller column inventory (nine 50-mm columns) compared to the larger inventory needed by single-column LC (twenty-one 100-mm columns).
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Details
- Title
- A simulation-guided approach to the selection of RPLC columns for platform small molecule separations
- Creators
- Zhiyang Liu - Drexel University, ChemistryJoe P. Foley (Corresponding Author) - Drexel University, ChemistryJonathan G. ShackmanQinggang WangYiyang Zhou
- Publication Details
- Journal of Chromatography A, v 1730, 465131
- Publisher
- Elsevier
- Resource Type
- Journal article
- Language
- English
- Academic Unit
- Chemistry
- Web of Science ID
- WOS:001271448800001
- Scopus ID
- 2-s2.0-85198321942
- Other Identifier
- 991021890213904721
InCites Highlights
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- Collaboration types
- Industry collaboration
- Domestic collaboration
- Web of Science research areas
- Biochemical Research Methods
- Chemistry, Analytical