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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.
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]
Copyright of Journal of Chromatography A is the property of Elsevier B.V. and its content may not be copied or emailed to multiple sites without the copyright holder's express written permission. Additionally, content may not be used with any artificial intelligence tools or machine learning technologies. However, users may print, download, or email articles for individual use. This abstract may be abridged. No warranty is given about the accuracy of the copy. Users should refer to the original published version of the material for the full abstract. (Copyright applies to all Abstracts.)
Database: Engineering Source
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Header DbId: egs
DbLabel: Engineering Source
An: 178640668
AccessLevel: 6
PubType: Academic Journal
PubTypeId: academicJournal
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Items – Name: Title
  Label: Title
  Group: Ti
  Data: A simulation-guided approach to the selection of RPLC columns for platform small molecule separations.
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  Data: <searchLink fieldCode="AR" term="%22Liu%2C+Zhiyang%22">Liu, Zhiyang</searchLink><relatesTo>1</relatesTo> (AUTHOR)<br /><searchLink fieldCode="AR" term="%22Foley%2C+Joe+P%2E%22">Foley, Joe P.</searchLink><relatesTo>1,2</relatesTo> (AUTHOR)<i> jfoley@drexel.edu</i><br /><searchLink fieldCode="AR" term="%22Shackman%2C+Jonathan+G%2E%22">Shackman, Jonathan G.</searchLink><relatesTo>1,2</relatesTo> (AUTHOR)<i> jonathan.shackman@bms.com</i><br /><searchLink fieldCode="AR" term="%22Wang%2C+Qinggang%22">Wang, Qinggang</searchLink><relatesTo>1</relatesTo> (AUTHOR)<br /><searchLink fieldCode="AR" term="%22Zhou%2C+Yiyang%22">Zhou, Yiyang</searchLink><relatesTo>1</relatesTo> (AUTHOR)
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  Data: <searchLink fieldCode="JN" term="%22Journal+of+Chromatography+A%22">Journal of Chromatography A</searchLink>. Aug2024, Vol. 1730, pN.PAG-N.PAG. 1p.
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  Data: <searchLink fieldCode="DE" term="%22Small+molecules%22">Small molecules</searchLink><br /><searchLink fieldCode="DE" term="%22Greedy+algorithms%22">Greedy algorithms</searchLink><br /><searchLink fieldCode="DE" term="%22RF+values+%28Chromatography%29%22">RF values (Chromatography)</searchLink><br /><searchLink fieldCode="DE" term="%22Liquid+chromatography%22">Liquid chromatography</searchLink><br /><searchLink fieldCode="DE" term="%22Artificial+membranes%22">Artificial membranes</searchLink><br /><searchLink fieldCode="DE" term="%22Databases%22">Databases</searchLink>
– Name: Abstract
  Label: Abstract
  Group: Ab
  Data: • 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]
– Name: AbstractSuppliedCopyright
  Label:
  Group: Ab
  Data: <i>Copyright of Journal of Chromatography A is the property of Elsevier B.V. and its content may not be copied or emailed to multiple sites without the copyright holder's express written permission. Additionally, content may not be used with any artificial intelligence tools or machine learning technologies. However, users may print, download, or email articles for individual use. This abstract may be abridged. No warranty is given about the accuracy of the copy. Users should refer to the original published version of the material for the full abstract.</i> (Copyright applies to all Abstracts.)
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RecordInfo BibRecord:
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    Identifiers:
      – Type: doi
        Value: 10.1016/j.chroma.2024.465131
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      – Code: eng
        Text: English
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        PageCount: 1
        StartPage: N.PAG
    Subjects:
      – SubjectFull: Small molecules
        Type: general
      – SubjectFull: Greedy algorithms
        Type: general
      – SubjectFull: RF values (Chromatography)
        Type: general
      – SubjectFull: Liquid chromatography
        Type: general
      – SubjectFull: Artificial membranes
        Type: general
      – SubjectFull: Databases
        Type: general
    Titles:
      – TitleFull: A simulation-guided approach to the selection of RPLC columns for platform small molecule separations.
        Type: main
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            NameFull: Liu, Zhiyang
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            NameFull: Foley, Joe P.
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            NameFull: Shackman, Jonathan G.
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            NameFull: Wang, Qinggang
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            NameFull: Zhou, Yiyang
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            – D: 20
              M: 08
              Text: Aug2024
              Type: published
              Y: 2024
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              Value: 1730
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            – TitleFull: Journal of Chromatography A
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