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一个快速的兴趣区域算法,用于高效的数据压缩和在高分辨率质谱学中改进的峰值检测
Oskar Munk Kronik1, Jan H Christensen2, Nikoline Juul Nielsen2
1Department of Plant and Environmental Science, University of Copenhagen, Thorvaldsensvej 40, DK-1871, Frederiksberg, Denmark. omkr@plen.ku.dk.
Analytical and bioanalytical chemistry
|January 9, 2025
概括
处理液体染色学-高分辨率质谱学 (LC-HRMS) 数据的新算法改善了数据压缩和化合物识别. 这种方法提高了在多个样本中匹配感兴趣的区域 (ROI) 的准确性,有助于复杂混合物分析.
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.
- 质谱测量质量谱测量
背景情况:
- 液体染色学与高分辨率质谱学 (LC-HRMS) 结合,对于识别复杂样品中的化合物至关重要.
- 有效的数据处理对于保持LC-HRMS提供的高分辨率至关重要.
- 现有的"感兴趣区域" (ROI) 算法比同等距离的分类提供了更好的数据压缩和分辨率保存.
研究的目的:
- 为增强LC-HRMS数据处理引入一种新的ROI算法.
- 为了改善连续的m/z轨迹的选择,并使质量偏差的自动优化成为可能.
- 为了方便在多个样本中对ROI进行匹配,以便进行全面分析.
主要方法:
- 开发一种新的ROI算法,包括染色学波器和自动化质量偏差优化.
- 在21个复制LC-HRMS注射废水废水提取物的数据集上测试算法.
- 对算法检索和匹配57种已知的化合物的ROI的能力进行评估.
主要成果:
- 在200个计数的噪声值下,在磁盘存储中实现了十倍的压缩率.
- 平均ROI长度与观察到的色谱峰值宽度 (12-23点) 相匹配.
- 在所有21次注射中,成功匹配了57种化合物中的52种ROI,质量准确度为9ppm.
结论:
- 新的ROI算法为LC-HRMS数据的数据压缩和ROI匹配提供了显著的改进.
- 与ROI-MCR工作流中的现有ROI算法相比,它的表现优异.
- 这一进步有助于精确解卷复杂的HRMS染色数据.
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