| 論文名 |
An expanded cellular automata model for enantiomer separations using a β-cyclodextrin stationary phase. |
| 著者 |
Darren DeSoi
Lemont B Kier
Chao-Kun Cheng
H Thomas Karnes
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| キーワード |
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| 出版年月 |
1970年1月 |
| 発表先 |
J Chromatogr A. 2013 May 24;1291:73-83. |
| WEBサイト |
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| 論文概要（和文） |
β-シクロデキストリン固定相を用いた鏡像異性体分離のための拡張セルラーオートマトンモデル。 |
| 論文概要（英文） |
Chromatographic scale enantiomer separation has not been modeled using cellular automata (CA). CA uses easy to adjust equations to different enantiomers under various chromatographic conditions. Previous work has demonstrated that CA modeling can accurately predict the strength of one-to-one binding interactions between enantiomers and β-cyclodextrin (CD) [1]. In this work, the model is expanded to a chromatographic scale grid environment in order to transform model output into HPLC chromatograms. The model accurately predicted the lack of chromatographic selectivity of mandelic enantiomers (1.05 published, 1.01 modeled) and the separation of brompheniramine enantiomers (1.13 published, 1.12 modeled) previously modeled in one-to-one interactions. By examining cyclohexylphenylglycolic acid (CHPGA) enantiomers, the model accurately predicted both the selectivity and resolution of the enantiomer peaks at varying chromatographic temperatures. Modeled changes in mobile phase pH agree with laboratory outcomes when examining peak resolution and selectivity. Changes in injection volume resulted in an increase in retention time of the modeled enantiomers as was observed in the published laboratory results. |
