Multipass CCS Refiner: A Web Application for Accurate Collision Cross Section Calibration in Cyclic Ion Mobility-Mass Spectrometry

IF 2.7 2区 化学 Q2 BIOCHEMICAL RESEARCH METHODS
Eric C. Gier, Dmitry Leontyev and Facundo M. Fernández*, 
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引用次数: 0

Abstract

In this paper, we present the Multipass CCS Refiner, an R application for calibrating multipass collision cross section (CCS) measurements with cyclic ion mobility spectrometry (cIMS). The Multipass CCS Refiner 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 Multipass CCS Refiner 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.

多通道CCS精炼厂:循环离子迁移-质谱法中精确碰撞截面校准的Web应用程序。
在本文中,我们提出了一种用于校准循环离子迁移谱法(cIMS)的多通道碰撞截面(CCS)测量的多通道CCS精炼器。Multipass CCS Refiner结合了必要的工具,用于从多通道cIMS实验中计算准确的CCS测量,并将其集成到一个用户友好的基于web的Shiny界面中,无论编程知识如何都可以访问。该应用程序提供了一套功能,用于计算准确的到达时间,自动通过计数近似值,在分离过程中校正到达时间扰动,构建特定仪器设置特有的校准曲线,分离精细的迁移特性,以及各种可视化工具。应用程序的代码结构易于修改以满足用户的需求。Multipass CCS Refiner实现了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,同时考虑到测量离子到达时间波动的潜在工件。应用程序通过可下载的常用标准数据文件进行展示,这些数据文件可以直接在应用程序中运行,也可以与用户实验数据一起编辑。
本文章由计算机程序翻译,如有差异,请以英文原文为准。
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来源期刊
CiteScore
5.50
自引率
9.40%
发文量
257
审稿时长
1 months
期刊介绍: The Journal of the American Society for Mass Spectrometry presents research papers covering all aspects of mass spectrometry, incorporating coverage of fields of scientific inquiry in which mass spectrometry can play a role. Comprehensive in scope, the journal publishes papers on both fundamentals and applications of mass spectrometry. Fundamental subjects include instrumentation principles, design, and demonstration, structures and chemical properties of gas-phase ions, studies of thermodynamic properties, ion spectroscopy, chemical kinetics, mechanisms of ionization, theories of ion fragmentation, cluster ions, and potential energy surfaces. In addition to full papers, the journal offers Communications, Application Notes, and Accounts and Perspectives
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