保持时间轨迹匹配用于染色体分析中的峰值识别
Wenzhe Zang1,2,3, Ruchi Sharma1,2,3, Maxwell Wei-Hao Li1,2,3,4
1Department of Biomedical Engineering, University of Michigan, 1101 Beal Avenue, Ann Arbor, MI 48109, USA.
Sensors (Basel, Switzerland)
|July 14, 2023
概括
保留时间漂移是染色学中常见的挑战. 这项研究引入了保留时间轨迹 (RTT) 匹配,这是一种新的方法,可以在没有质谱仪的情况下准确识别峰值,即使有显著的漂移.
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.
- 化学测量 化学测量 化学测量
背景情况:
- 染色体测量中的保留时间漂移,由温度升高率和载体气体流量变化引起,使峰值匹配和识别复杂化.
- 准确的峰值识别对于随后的数据分析至关重要,但在没有质谱仪的情况下往往具有挑战性.
- 现有的峰值对齐方法经常涉及复杂的数学曲折或转换.
研究的目的:
- 描述和验证一种新的峰值匹配和识别方法,保留时间轨迹 (RTT) 匹配,用于有针对性的分析.
- 为了实现无质谱的峰值识别,仅使用色谱保留时间.
- 开发一种可靠的方法来应对显著的保留时间偏差.
主要方法:
- 保留时间轨迹 (RTT) 匹配利用由色谱峰值保留时间形成的二维 (2D) 曲线.
- 来自样本染色图的RTT被匹配并与预先安装的库RTT进行统计比较以进行识别.
- 开发了一种RTT杂交方法,以扩展RTT库,而无需进行新的染色学测量.
主要成果:
- 通过RTT匹配方法,仅使用保留时间数据,成功识别了与目标化合物相关的峰值.
- 通过RTT混合化方法,即使在严重的保留时间偏移的情况下,也能够有效地匹配峰值.
- 通过3.15 × 10 ^ 5实验性气相色谱和2 × 10 ^ 12对水果代谢学数据集的测试进行验证,证实了该方法的有效性.
结论:
- RTT匹配提供了一个强大的,准确的,无需质谱的方法,用于在定向色谱分析中识别峰值.
- 该方法在克服保留时间漂移所带来的挑战方面非常有效.
- 开发的RTT混合化技术显著提高了图书馆生成效率.
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