趋势调整器:一种基于保留时间建模的特征调整方法,用于非定向LC-MS数据分析
Ruimin Wang1, Shouyang Ren2, Etienne Caron1,3
1Department of Immunobiology, Yale School of Medicine, New Haven, Connecticut 06511, United States.
Analytical chemistry
|January 29, 2026
概括
趋势调整器通过基于染色学原理的保留时间转移建模,准确地调整液体染色学-质谱学多态学数据中的特征,改进了跨运行的分析量化.
科学领域:
- 分析化学 分析化学
- 生物化学 生物化学
- 计算生物学 计算生物学
背景情况:
- 在LC-MS多态学中,准确的交叉样本量化依赖于跨运行匹配的分析物.
- 运行之间的保留时间转移需要专门的对齐算法.
- 现有的算法往往忽视了控制保留时间转移的染色学原理.
研究的目的:
- 介绍Trend-Aligner,这是一个用于非目标MS数据的新型特征对齐算法.
- 显式模拟保留时间的变化,使用染色学原理进行分析智能校正.
- 提高多态数据分析的准确性和可靠性.
主要方法:
- 分解保留时间转移到全球 (非线性曲线) 和局部 (潜伏因子模型) 组件.
- 模拟全球变化,捕捉色谱条件的系统变化.
- 模拟局部转移,考虑分析物对染色学变化的特定反应.
主要成果:
- 与11个现有的对齐算法相比,Trend-Aligner在各种代谢和蛋白质组数据集中表现出卓越的准确性.
- 在特征对齐方面实现了高灵敏度和特异性.
- 与MaxQuant相比,在MBR整合后发现的的增加为82.5%.
结论:
- 趋势调整器 (Trend-Aligner) 提供了一个原则性的方法,用于在LC-MS多经济学中保持时间的调整.
- 该算法增强了特征识别和量化准确度.
- 趋势调整器为现实世界中的多态应用提供了显著的改进.
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