Space-charge dynamics in Orbitrap mass spectrometers

Grinfeld, Dmitry; Stewart, H.; Skoblin, M. G.; Denisov, Eduard; Monastyrsky, M.; Makarov, Alexander

doi:10.1142/s0217751x19420077

Cited by 16 publications

(11 citation statements)

References 26 publications

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“…MS methods in which ensembles of ions are trapped in a limited volume are especially susceptible to Coulombic effects. Often termed as “space charge” effects, errors in the measured mass-to-charge ratios ( m / z ) due to ion–ion interactions have been observed and quantified in quadrupole ion trap MS, − Fourier transform ion cyclotron resonance (FTICR) MS, − and Orbitrap MS. − In typical FTICR and Orbitrap experiments, coherent packets of ions with the same m / z are produced and oscillate at the same frequency to induce a signal on pickup electrodes. , If the charge density of the packet is too high, Coulombic repulsion can lead to spatial dispersion of the ion packet. This reduces signal with time due to a loss of coherence and can lead to shifting ion frequencies and error in the m / z measurement. − …”

Section: Introductionmentioning

confidence: 99%

Dynamic Energy Measurements in Charge Detection Mass Spectrometry Eliminate Adverse Effects of Ion–Ion Interactions

et al. 2023

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Ion−ion interactions in charge detection mass spectrometers that use electrostatic traps to measure masses of individual ions have not been reported previously, although ion trajectory simulations have shown that these types of interactions affect ion energies and thereby degrade measurement performance.Here, examples of interactions between simultaneously trapped ions that have masses ranging from ca. 2 to 350 MDa and ca. 100 to 1000 charges are studied in detail using a dynamic measurement method that makes it possible to track the evolution of the mass, charge, and energy of individual ions over their trapping lifetimes. Signals from ions that have similar oscillation frequencies can have overlapping spectral leakage artifacts that result in slightly increased uncertainties in the mass determination, but these effects can be mitigated by the careful choice of parameters used in the short-time Fourier transform analysis. Energy transfers between physically interacting ions are also observed and quantified with individual ion energy measurement resolution as high as ∼950. The mass and charge of interacting ions do not change, and their corresponding measurement uncertainties are equivalent to ions that do not undergo physical interactions. Simultaneous trapping of multiple ions in CDMS can greatly decrease the acquisition time necessary to accumulate a statistically meaningful number of individual ion measurements. These results demonstrate that while ion−ion interactions can occur when multiple ions are trapped, they have negligible effects on mass accuracy when using the dynamic measurement method.

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Section: Introductionmentioning

confidence: 99%

Dynamic Energy Measurements in Charge Detection Mass Spectrometry Eliminate Adverse Effects of Ion–Ion Interactions

et al. 2023

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“…To address the growing measurement accuracy requirements of modern Fourier transform mass spectrometry (FTMS) applications, revealing and explaining artifacts in FT mass spectra are among the primary topics of fundamental studies reported in the past years. − Luckily, in the prior decades, the nuclear magnetic resonance (NMR) spectroscopy and ion cyclotron resonance (ICR) FTMS communities have developed a solid knowledge base and understanding of the underlying physical phenomena, including fundamentals of data acquisition and data processing in FT-based spectroscopy and spectrometry. ,− Recently, these have been projected onto the principles of data acquisition and processing with Orbitrap FTMS. − …”

Section: Introductionmentioning

confidence: 99%

Transient-Mediated Simulations of FTMS Isotopic Distributions and Mass Spectra to Guide Experiment Design and Data Analysis

Nagornov

Kozhinov

Gasilova

et al. 2020

J. Am. Soc. Mass Spectrom.

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Fourier transform mass spectrometry (FTMS) applications require accurate analysis of extremely complex mixtures of species in a wide mass and charge state ranges. To optimize the related FTMS data analysis accuracy, parameters for data acquisition and the allied data processing should be selected rationally and their influence on the data analysis outcome is to be understood. Thus, to facilitate this selection process and to guide the experiment design and data processing workflows, we implemented the underlying algorithms in a software tool with a graphic user interface, FTMS Isotopic Simulator. This tool accurately computes FTMS data via time-domain data (transient) simulations for userdefined molecular species of interest and FTMS instruments, including diverse Orbitrap FTMS models, followed by user-specified FT processing steps. Herein we describe implementation and benchmarking of this tool for analysis of a wide range of compounds, as well as compare simulated and experimentallygenerated FTMS data. In particular, we discuss the use of this simulation tool for narrowband and broadband, low-and high-resolution analysis of small molecules, peptides and proteins, up to the level of their isotopic fine structures. By demonstrating the allied FT processing artifacts, we raise awareness of a proper selection of FT processing parameters for modern applications of FTMS, including intact mass analysis of proteoforms and top-down proteomics. Overall, the described transient-mediated approach to simulate FTMS data has proven useful for supporting contemporary FTMS applications. We also find its utility in fundamental FTMS studies and creating didactic materials for FTMS teaching.

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“…Multiple ions generate multiple signals, the frequencies and relative abundances of which can be analyzed using Fourier transformations. A typical orbitrap has a maximum capacity of about 10 4 to 10 5 ions it can store [30] before the mass resolution degrades and minor species are masked by major ions in the trap, limiting to the dynamic range. When it comes to trace species at the ppm-level, and associated isotopes suitable pre-selection or enrichment of the species of interest will be necessary.…”

Section: Mass Analyzermentioning

confidence: 99%

Chemical and Isotopic Composition Measurements on Atmospheric Probes Exploring Uranus and Neptune

Vorburger¹,

Würz²,

Waite³

2020

Space Sci Rev

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So far no designated mission to either of the two ice giants, Uranus and Neptune, exists. Almost all of our gathered information on these planets comes from remote sensing. In recent years, NASA and ESA have started planning for future mission to Uranus and Neptune, with both agencies focusing their attention on orbiters and atmospheric probes. Whereas information provided by remote sensing is undoubtedly highly valuable, remote sensing of planetary atmospheres also presents some shortcomings, most of which can be overcome by mass spectrometers. In most studies presented to date a mass spectrometer experiment is thus a favored science instrument for in situ composition measurements on an atmospheric probe. Mass spectrometric measurements can provide unique scientific data, i.e., sensitive and quantitative measurements of the chemical composition of the atmosphere, including isotopic, elemental, and molecular abundances. In this review paper we present the technical aspects of mass spectrometry relevant to atmospheric probes. This includes the individual components that make up mass spectrometers and possible implementation choices for each of these components. We then give an overview of mass spectrometers that were sent to space with the intent of probing planetary atmospheres, and discuss three instruments, the heritage of which is especially relevant to Uranus and Neptune probes, in detail. The main part of this paper presents the current state-of-art in mass spectrometry intended for atmospheric probe. Finally, we present a possible descent

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Space-charge dynamics in Orbitrap mass spectrometers

Cited by 16 publications

References 26 publications

Dynamic Energy Measurements in Charge Detection Mass Spectrometry Eliminate Adverse Effects of Ion–Ion Interactions

Dynamic Energy Measurements in Charge Detection Mass Spectrometry Eliminate Adverse Effects of Ion–Ion Interactions

Transient-Mediated Simulations of FTMS Isotopic Distributions and Mass Spectra to Guide Experiment Design and Data Analysis

Chemical and Isotopic Composition Measurements on Atmospheric Probes Exploring Uranus and Neptune

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