在正极电喷射电离化中建模小分子的相对响应因子
Dimitri Abrahamsson1,2, Lelouda-Athanasia Koronaiou3,4, Trevor Johnson1
1Department of Pediatrics, New York University Grossman School of Medicine New York 10016 USA dimitri.abrahamsson@gmail.com.
RSC advances
|November 25, 2024
概括
预测相对响应因子 (RRF) 对于使用液态染色体质谱法进行非向分析 (NTA) 至关重要. 分子动力学模拟为估计RRF提供了一个有希望的计算方法,解决了环境和生物样本分析中缺乏分析标准的问题.
科学领域:
- 分析化学 分析化学
- 计算化学计算化学
- 生物化学 生物化学
背景情况:
- 液体染色学-电子喷雾电离-高分辨率质谱学 (LC-ESI-HRMS) 对于复杂样品的非向分析 (NTA) 是至关重要的.
- 在NTA的一个关键挑战是,对于许多检测到的化合物,分析标准的稀缺性.
- 计算方法可以通过建模相对响应因子 (RRF) 来估计化合物度.
研究的目的:
- 开发和评估一个计算工作流来使用分子动力学 (MD) 预测RRF.
- 解决环境和生物样本的NTA中无法使用的分析标准的限制.
主要方法:
- 使用CGenFF力场和GROMACS.的分子动力学 (MD) 模拟.
- 计算了48种化合物的电喷电离 (ESI) 滴中的伦纳德-斯和库伦相互作用.
- 开发了一个多线性回归模型,使用蒙特卡洛模拟来预测RRF.
主要成果:
- 最好的预测模型实现了0.82.2的确定系数 (R 2).
- 该模型显示平均绝对误差 (MAE) 为0.13日志单位.
- 性能与现有的机器学习模型可比.
结论:
- 开发的基于MD的计算工作流显示了预测RRF的前景.
- 这种方法可以在没有分析标准的情况下帮助量化NTA中的化合物.
- 为了更广泛的适用性,需要在各种化学结构中进行进一步的验证.
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