用人工神经网络推进超临界流体染色学中保留相互作用的基本理解:极地静止阶段与-OH分子
Kateřina Plachká1, Veronika Pilařová1, Tat'ána Gazárková1
1Department of Analytical Chemistry, Faculty of Pharmacy in Hradec Králové, Charles University, 500 05 Hradec Králové, Czechia.
Analytical chemistry
|July 29, 2024
概括
在极点静止阶段的超临界流体色谱保留被研究了一年多. 用先进的建模和实验数据确定了影响分析物分离的关键分子描述因素.
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.
- 物理化学 物理化学
背景情况:
- 在超临界流体染色学 (SFC) 中的保留行为和稳定性仍然不完全理解.
- 之前的研究集中在SFC的线性溶解能量关系建模上.
研究的目的:
- 调查SFC中极性静止相 (,混合,二醇) 的保留行为和长期稳定性.
- 通过使用不同的移动相修饰器,将分析分子描述符与保留相关联.
- 了解添加剂和柱子老化对色谱分离的影响.
主要方法:
- 研究了基于二氧化碳的移动相的极性静止相 (,混合,二醇).
- 使用了三种有机修饰剂,包括甲醇与添加剂 (NH3,H2O).
- 与100多个分析分子描述符 (拓,电子等) 相关联. 通过使用人工神经网络和深度学习来保持.
主要成果:
- 确定了关键的分子描述因素,这些关键分子描述因素显著影响了不同静止阶段的分析物保留.
- 描述了基本的保留机制和在使用柱子一年的变化.
- 评估了再生程序对保留行为的影响.
结论:
- 提供了对在极性静止相上SFC中分析物相互作用和保留的基本理解.
- 证明了柱子老化和移动相组合对分离的影响.
- 根据物理化学性质,为特定的分析物分离提供了基于证据的静止相选择.
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