在MZmine 3中进行可复制质谱数据处理和化合物注释
Steffen Heuckeroth1, Tito Damiani2, Aleksandr Smirnov3
1University of Münster, Münster, Germany.
Nature protocols
|May 20, 2024
概括
MZmine 3是一个开源软件,可以处理复杂的非目标质谱数据. 它为液体染色体-MS,气体染色体-MS和MS成像提供了新的工作流程,包括离子流动性光谱学数据,帮助代谢学和脂质学研究.
科学领域:
- 分析化学 分析化学
- 计算化学的计算化学
- 生物信息学是一种生物信息学.
背景情况:
- 非定位质谱 (MS) 产生复杂的数据,需要计算工具进行分析.
- 手动调查多维MS数据是不切实际的.
- 软件解决方案对于从原始光谱数据中提取有意义的信息至关重要.
研究的目的:
- 介绍一下MZmine 3,这是一个开源软件,用于处理非目标的MS数据.
- 描述特征检测和注释的三个不同的程序.
- 支持各种MS平台,包括液体染色体-MS,气体染色体-MS,MS成像和离子移动性光谱 (IMS) 数据.
主要方法:
- 使用了MZmine 3,一个开源软件包.
- 开发了三种特征检测和注释的特定协议.
- 包括示例数据集和配置批量文件,用于用户培训和工作流复制.
- 为所有处理参数提供了详细的描述和优化建议.
主要成果:
- MZmine 3支持处理各种MS数据,包括LC-MS,GC-MS,MS成像和IMS-MS.
- 提供了三种不同的,可复制的工作流程,用于非定向的MS数据分析.
- 为下游分析生成了对齐的特征表和碎片化光谱列表.
- 新用户预计处理时间为2-24小时.
结论:
- MZmine 3 增强了跨多个平台的非目标MS数据的分析.
- 该软件促进了代谢学,脂质学和其他基于MS的研究.
- 提供的协议和示例降低了新用户分析复杂MS数据的障碍.
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