挑选与峰值挑选:通过代谢学中的简单指标来评估色谱峰值质量
William Kumler1, Bryna J Hazelton2,3, Anitra E Ingalls4
1School of Oceanography, University of Washington, Seattle, WA, 98195, USA.
BMC bioinformatics
|October 27, 2023
概括
通过新的质量指标,LC-MS中的自动峰值采集得到了改进. 这些指标减少了假阳性,并提高了检测代谢学数据中的环境差异的能力.
科学领域:
- 代谢学 代谢学 代谢学
- 环境科学 环境科学
- 分析化学 分析化学
背景情况:
- 自动化液体染色学-质谱学 (LC-MS) 工作流被峰值采集阻碍,导致高错误发现率.
- 手动峰值评估耗时,并降低可重现性,特别是在杂的环境数据中,以及使用新的分离方法,如水友相互作用色谱 (HILIC).
研究的目的:
- 开发和验证LC-MS数据的强大,直观的峰值质量指标.
- 提高自动化数据分析在代谢学中的准确性和效率.
主要方法:
- 四个HILIC海洋学颗粒物代谢物数据集的手动标签.
- 从提取的离子染色图开发新的信号对噪声和钟曲线相似度指标.
- 使用这些指标来预测峰值质量的物流回归模型的构建.
主要成果:
- 新的高峰质量指标表现优于现有方法.
- 一个物流回归模型将假阳性从70-80%降低到1-5%,最小的过拟合.
- 在海洋代谢学数据中,高质量的峰值过使与深度相关的解释变异从10%增加到40%.
结论:
- 在LC-MS中峰值采集不佳限制了对环境差异的统计分析能力.
- 从原始数据中获得的简单,直观的指标提供了强大的高峰质量评估.
- 在使用精选数据集时,深度是海洋微生物代谢组变异性的重要因素.
相关概念视频
01:18Chromatographic Methods: Terminology
2.2K
Chromatography is an analytical technique widely used in fields such as chemistry, biology, environmental science, and pharmaceuticals to separate the components of a mixture and identify substances between them. The process of chromatography is based on the interactions between two distinct phases: the stationary phase and the mobile phase. The stationary phase is fixed in place by a supporting material, while the mobile phase moves over it, carrying the solutes. As the mobile phase travels,...
2.2K
01:15High-Resolution Mass Spectrometry (HRMS)
1.4K
The resolution of a mass spectrometer depends on the efficiency of separating ions with different ion masses. The mass of an atom is approximated to the sum of the masses of protons and neutrons inside, considering the masses of protons and neutrons as equal. However, the masses of the proton (1.6726 × 10−24 g) and neutron (1.6749 × 10−24 g) are not truly equal. There is a minor error in the expression of atomic masses relative to the simplest atom of hydrogen. For...
1.4K