Gier Eric C, Leontyev Dmitry, Fernández Facundo M
School of Chemistry and Biochemistry, Georgia Institute of Technology, Atlanta, Georgia 30332, United States.
Parker H. Petit Institute for Bioengineering and Bioscience, Atlanta, Georgia 30332, United States.
J Am Soc Mass Spectrom. 2025 Sep 3;36(9):2000-2004. doi: 10.1021/jasms.5c00199. Epub 2025 Aug 19.
In this paper, we present the , an R application for calibrating multipass collision cross section (CCS) measurements with cyclic ion mobility spectrometry (cIMS). The combines the necessary tools for calculating accurate CCS measurements from multipass cIMS experiments into a user-friendly web-based Shiny interface accessible regardless of programming knowledge. The application provides a suite of functions for calculating accurate arrival times, automated pass counting approximation, correction of arrival time perturbations during separation, constructing calibration curves unique to specific instrument settings, separating fine mobility features, and a variety of visualization tools. Code for the application is structured to be easily modified to meet the user's needs. The implements the calibration approach described by Lin and Costello to reduce the need for carefully selected separation times while accounting for artifacts underlying fluctuations in measured ion arrival times. The application is showcased with downloadable data files of commonly used standards, which can be run in the app directly or edited with user experimental data.
在本文中，我们展示了 ，这是一个用于通过循环离子迁移谱（cIMS）校准多通道碰撞截面（CCS）测量值的R应用程序。该 将从多通道cIMS实验中计算准确CCS测量值所需的工具整合到一个用户友好的基于网络的Shiny界面中，无论编程知识如何均可访问。该应用程序提供了一套用于计算准确到达时间、自动通道计数近似、分离期间到达时间扰动校正、构建特定仪器设置独特的校准曲线、分离精细迁移特征以及各种可视化工具的功能。该应用程序的代码结构易于修改以满足用户需求。该 实施了Lin和Costello描述的校准方法，以减少对精心选择分离时间的需求，同时考虑测量离子到达时间波动背后的伪影。该应用程序通过常用标准的可下载数据文件进行展示，这些文件可以直接在应用程序中运行或用用户实验数据进行编辑。
