呼吸Xplorer:通过使用高分辨率质谱仪直接分析生成的在线呼吸学数据进行处理.
Yukai Wang1, Zhifeng Tang2, Tingting Zhao1
1Department of Chemistry, Faculty of Science, University of British Columbia, Vancouver Campus, 2036 Main Mall, Vancouver V6T 1Z1, BC, Canada.
Journal of the American Society for Mass Spectrometry
|July 25, 2024
概括
BreathXplorer是一个新的Python包,用于处理来自高分辨率质谱仪 (HRMS) 的实时呼气数据. 这个工具准确地识别出呼吸特征,并有助于运动呼吸学研究.
科学领域:
- 分析化学 分析化学
- 代谢学 代谢学 代谢学
- 生物信息学是一种生物信息学.
背景情况:
- 使用高分辨率质谱仪 (HRMS) 进行实时非目标呼吸分析,提供全面的代谢分析.
- 在HRMS呼吸数据中,复杂的非高斯信号形状会给数据处理带来重大挑战.
研究的目的:
- 开发一个开源的Python包,BreathXplorer,用于有效处理实时呼出的呼吸数据.
- 解决分析复杂的代谢信号的挑战,从二次电喷离子化高分辨率质谱仪 (SESI-HRMS) 等技术.
主要方法:
- BreathXplorer使用模块来检测呼气 (拓算法或高斯混合模型),代谢特征集群 (DBSCAN) 和特征提取 (RSD过器).
- 包括功能,用于跨样本的特征对齐和MS/MS光谱协会,用于化合物注释.
主要成果:
- BreathXplorer准确地识别出气开始/结束点 (100%准确度) 并提供精确的呼吸特征定量测量.
- 在一个概念验证的运动呼吸学研究中证明了实用性,识别运动相关的代谢物.
结论:
- BreathXplorer是一个强大的,用户友好的工具,用于处理HRMS呼吸学数据.
- 为各种研究应用提供了呼气代谢物的高级分析.
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