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.
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