闪光屏:质谱数据检查和质量检查实用工具
Todor Kondić1, Anjana Elapavalore2, Jessy Krier1
1Luxembourg Centre for Systems Biomedicine (LCSB), University of Luxembourg, 6 Avenue du Swing, 4367, Belvaux, Luxembourg.
Journal of cheminformatics
|June 20, 2025
概括
闪光屏是一个开源的R包和Web应用程序,用于高分辨率质谱测量数据质量控制. 它支持各种选方法和部署选项,帮助环境研究和教育.
科学领域:
- 分析化学 分析化学
- 生物信息学是一种生物信息学.
- 计算科学 计算科学
背景情况:
- 高分辨率质谱 (HRMS) 产生大量数据,需要有效的质量评估.
- 现有的工具可能缺乏灵活性或供应商独立性,以进行全面的数据策划.
研究的目的:
- 推出Shinyscreen,一个多功能R包和Shiny应用程序用于HRMS数据探索和质量控制.
- 为目标,可疑和非目标选工作流提供灵活的开源解决方案.
主要方法:
- 开发一个基于列表的数据策划方法的R包和Shiny网络应用程序.
- 实现多种操作模式:R包,命令行工具,Web GUI和网络服务.
- 提供Docker图像以简化安装和部署.
主要成果:
- 闪光屏使原始HRMS数据的有效探索,可视化和质量评估成为可能.
- 该应用程序支持基于化合物列表和基于质量列表的选.
- 在环境研究,数据库丰富和教育环境中证明有用.
结论:
- 闪光屏提供了一个独立于供应商的跨平台解决方案,用于高通量HRMS数据预选.
- 它有助于数据质量控制,用于提交公共数据资源和教育目的.
- 开源性质和灵活的部署选项增强了其在各种分析工作流中的采用.
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