A simulation-guided approach to the selection of RPLC columns for platform small molecule separations.
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| Title: | A simulation-guided approach to the selection of RPLC columns for platform small molecule separations. |
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| Authors: | Liu, Zhiyang1 (AUTHOR), Foley, Joe P.1,2 (AUTHOR) jfoley@drexel.edu, Shackman, Jonathan G.1,2 (AUTHOR) jonathan.shackman@bms.com, Wang, Qinggang1 (AUTHOR), Zhou, Yiyang1 (AUTHOR) |
| Source: | Journal of Chromatography A. Aug2024, Vol. 1730, pN.PAG-N.PAG. 1p. |
| Subjects: | Small molecules, Greedy algorithms, RF values (Chromatography), Liquid chromatography, Artificial membranes, Databases |
| Abstract: | • Column selection was explored via simulations based on the HSM column database. • 10,000 virtual samples with 8, 10, 12, 14, or 16 components were used at pH 2.8 and 7. • A 'greedy algorithm' assessed the coverage provided by the columns/column pairs. • The preferred columns identified empirically and via simulation were almost the same. • A smaller column inventory is needed when tandem-column LC is employed. 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 a 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). [ABSTRACT FROM AUTHOR] |
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| Database: | Engineering Source |
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