在线全面的二维液态染色体在体内方法的开发和优化,通过快捷方式模型
Monica Tirapelle1, Dian Ning Chia1, Fanyi Duanmu1
1Department of Chemical Engineering, University College London, Torrington Place, London, WC1E 7JE, UK.
Journal of chromatography. A
|April 2, 2024
概括
这项研究引入了一种新的快捷方式模型,用于在全面的二维液态色谱 (LCxLC) 中的in-silico预测. 这种方法加速了RPLCxRPLC分离系统的开发,大大减少了优化时间.
科学领域:
- 分析化学 分析化学
- 染色体学 染色体学 是一种染色学.
背景情况:
- 与1D-LC相比,全面的二维液态色谱 (LCxLC) 为复杂的混合物提供了更高的分辨率.
- 对LCxLC的方法开发通常是耗时的,并且依赖于广泛的试错实验.
研究的目的:
- 提出一种新的,计算上有效的快捷方式模型,用于在RPLCxRPLC系统中预测保留时间和峰值宽度的in-silico预测.
- 为RPLCxRPLC分离系统的样本依赖优化制定一个两步策略,最大限度地减少实验力度.
主要方法:
- 一种疏水减法模型 (HSM) 用于在中保持预测,结合样本体积,低样本和压力下降限制.
- 一个两步优化策略涉及使用肯德尔相关系数评估列对,并通过多目标随机优化优化设计变量 (流量,pH,循环体积).
主要成果:
- 快捷方式模型成功预测了RPLCxRPLC系统的保留和峰值宽度.
- 提出的策略被应用到开发分离方法的8,12和16组分混合物.
- 整个优化运行在不到两分钟内完成,显示了方法开发的显著加速.
结论:
- 新的捷径模型和优化策略大大加快了全面的2D-LC系统的方法开发.
- 这种in-silico方法消除了实验活动的需要,使LCxLC更容易获得.
- 该方法为优化RPLCxRPLC分离提供了一个有效的途径.
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