Functional Genomics Center Zurich, Swiss Federal Institute of Technology Zurich , University of Zurich , Winterthurerstr. 190 , CH-8057 Zurich , Switzerland.
J Proteome Res. 2018 Aug 3;17(8):2908-2914. doi: 10.1021/acs.jproteome.8b00173. Epub 2018 Jul 24.
Optimizing methods for liquid chromatography coupled to mass spectrometry (LC-MS) is a nontrivial task. Here we present rawDiag, a software tool supporting rational method optimization by providing MS operator-tailored diagnostic plots of scan-level metadata. rawDiag is implemented as an R package and can be executed on the R command line or through a graphical user interface (GUI) for less experienced users. The code runs platform-independent and can process 100 raw files in <3 min on current consumer hardware, as we show in our benchmark. As a demonstration of the functionality of our package we include a real-world example taken from our daily core facility business.
优化液相色谱与质谱联用（LC-MS）的方法是一项艰巨的任务。在这里，我们介绍了 rawDiag，这是一款软件工具，通过提供针对 MS 操作人员的扫描水平元数据诊断图，支持合理的方法优化。rawDiag 作为一个 R 包实现，可以在 R 命令行上执行，也可以为经验较少的用户提供图形用户界面（GUI）执行。该代码具有平台独立性，可以在当前消费者硬件上在<3 分钟内处理 100 个原始文件，正如我们在基准测试中展示的那样。作为对我们软件包功能的演示，我们包括了一个来自我们日常核心设施业务的真实示例。
