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Derringer desirability and kinetic plot LC-column comparison approach for MS-compatible lipopeptide analysis

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Abstract
Lipopeptides are currently re-emerging as an interesting subgroup in the peptide research field, having historical applications as antibacterial and antifungal agents and new potential applications as antiviral, antitumor, immune-modulating and cell-penetrating compounds. However, due to their specific structure, chromatographic analysis often requires special buffer systems or the use of trifluoroacetic acid, limiting mass spectrometry detection. Therefore, we used a traditional aqueous / acetonitrile based gradient system, containing 0.1% (m/v) formic acid, to separate four pharmaceutically relevant lipopeptides (polymyxin B1, caspofungin, daptomycin and gramicidin A1), which were selected based upon hierarchical cluster analysis and principal component analysis. In total, the performance of four different C18 columns, including one UPLC column, were evaluated using two parallel approaches. First, a Derringer desirability function was used, whereby six single and multiple chromatographic response values were rescaled into one overall D-value per column. Using this approach, the YMC Pack Pro C18 column was ranked as the best column for general MS-compatible lipopeptide separation. Secondly, the kinetic plot approach was used to compare the different columns at different flow rate ranges. As the optimal kinetic column performance is obtained at its maximal pressure, the length elongation factor λ (Pmax/Pexp) was used to transform the obtained experimental data (retention times and peak capacities) and construct kinetic performance limit (KPL) curves, allowing a direct visual and unbiased comparison of the selected columns, whereby the YMC Triart C18 UPLC and ACE C18 columns performed as best. Finally, differences in column performance and the (dis)advantages of both approaches are discussed.
Keywords
kinetic plot, Derringer desirability function, LC-MS, principal component analysis (PCA), Lipopeptide, hierarchical cluster analysis (HCA)

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Chicago
D’Hondt, Matthias, Frederick Verbeke, Sofie Stalmans, Bert Gevaert, Evelien Wynendaele, and Bart De Spiegeleer. 2014. “Derringer Desirability and Kinetic Plot LC-column Comparison Approach for MS-compatible Lipopeptide Analysis.” Journal of Pharmaceutical Analysis 4 (3): 173–182.
APA
D’Hondt, M., Verbeke, F., Stalmans, S., Gevaert, B., Wynendaele, E., & De Spiegeleer, B. (2014). Derringer desirability and kinetic plot LC-column comparison approach for MS-compatible lipopeptide analysis. JOURNAL OF PHARMACEUTICAL ANALYSIS, 4(3), 173–182.
Vancouver
1.
D’Hondt M, Verbeke F, Stalmans S, Gevaert B, Wynendaele E, De Spiegeleer B. Derringer desirability and kinetic plot LC-column comparison approach for MS-compatible lipopeptide analysis. JOURNAL OF PHARMACEUTICAL ANALYSIS. 2014;4(3):173–82.
MLA
D’Hondt, Matthias et al. “Derringer Desirability and Kinetic Plot LC-column Comparison Approach for MS-compatible Lipopeptide Analysis.” JOURNAL OF PHARMACEUTICAL ANALYSIS 4.3 (2014): 173–182. Print.
@article{4144556,
  abstract     = {Lipopeptides are currently re-emerging as an interesting subgroup in the peptide research field, having historical applications as antibacterial and antifungal agents and new potential applications as antiviral, antitumor, immune-modulating and cell-penetrating compounds. However, due to their specific structure, chromatographic analysis often requires special buffer systems or the use of trifluoroacetic acid, limiting mass spectrometry detection. Therefore, we used a traditional aqueous / acetonitrile based gradient system, containing 0.1% (m/v) formic acid, to separate four pharmaceutically relevant lipopeptides (polymyxin B1, caspofungin, daptomycin and gramicidin A1), which were selected based upon hierarchical cluster analysis and principal component analysis.
In total, the performance of four different C18 columns, including one UPLC column, were evaluated using two parallel approaches. First, a Derringer desirability function was used, whereby six single and multiple chromatographic response values were rescaled into one overall D-value per column. Using this approach, the YMC Pack Pro C18 column was ranked as the best column for general MS-compatible lipopeptide separation. Secondly, the kinetic plot approach was used to compare the different columns at different flow rate ranges. As the optimal kinetic column performance is obtained at its maximal pressure, the length elongation factor λ (Pmax/Pexp) was used to transform the obtained experimental data (retention times and peak capacities) and construct kinetic performance limit (KPL) curves, allowing a direct visual and unbiased comparison of the selected columns, whereby the YMC Triart C18 UPLC and ACE C18 columns performed as best. Finally, differences in column performance and the (dis)advantages of both approaches are discussed.},
  author       = {D'Hondt, Matthias and Verbeke, Frederick and Stalmans, Sofie and Gevaert, Bert and Wynendaele, Evelien and De Spiegeleer, Bart},
  issn         = {2095-1779},
  journal      = {JOURNAL OF PHARMACEUTICAL ANALYSIS},
  keywords     = {kinetic plot,Derringer desirability function,LC-MS,principal component analysis (PCA),Lipopeptide,hierarchical cluster analysis (HCA)},
  language     = {eng},
  number       = {3},
  pages        = {173--182},
  title        = {Derringer desirability and kinetic plot LC-column comparison approach for MS-compatible lipopeptide analysis},
  url          = {http://dx.doi.org/10.1016/j.jpha.2013.09.001},
  volume       = {4},
  year         = {2014},
}

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