An innovative method to identify structural change through ion-molecule collision, making use of Time-Of-Flight measurements and SIMION simulations

IF 1.9 3区 化学 Q3 BIOCHEMICAL RESEARCH METHODS
Nicolas Solem, Claire Romanzin, Christian Alcaraz, Roland Thissen
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引用次数: 0

Abstract

Structural change of ions induced by collision with a neutral has been studied in a guided ion beam tandem mass spectrometer, using Time-Of-Flight measurements and SIMION simulation. The exothermic catalytic isomerization of HOC+ to HCO+ is used to explore the new methodology. Isomerization is catalyzed via a proton transport mechanism through the interplay of a neutral molecule, the catalyst. Four different potential catalysts, Ne, D2, CH4, and C18O, were studied at different collision energies. SIMION simulation of the ion path and collision in the instrument leads to the highlight of a specific signature related to the catalytic isomerization in the time-of-flight spectra. This signature is used to identify the experimental conditions where isomerization takes place. Only C18O, at low collision energies, gives a clear signature of catalytic isomerization, and a quantitative estimate of the catalyzed isomerization cross-section and rate constant is derived. This new methodology is sensitive to clear presence of catalyzed isomerization and can be used in instruments designed for cross-section measurements, provided low collision energy is used and ion bunching is available.

Abstract Image

利用飞行时间测量和 SIMION 模拟,采用创新方法识别离子-分子碰撞带来的结构变化。
在导引离子束串联质谱仪中,利用飞行时间测量和 SIMION 模拟,研究了离子与中性物质碰撞所引起的结构变化。HOC+ 与 HCO+ 的放热催化异构化被用来探索新方法。异构化是通过中性分子(催化剂)的相互作用,通过质子传输机制催化的。在不同的碰撞能量下,研究了四种不同的潜在催化剂:Ne、D2、CH4 和 C18O。通过对仪器中的离子路径和碰撞进行 SIMION 模拟,突出显示了飞行时间光谱中与催化异构化有关的特定特征。该特征用于确定发生异构化的实验条件。只有 C18O 在低碰撞能量下会出现明显的催化异构化特征,从而得出催化异构化截面和速率常数的定量估计值。这一新方法对催化异构化的明显存在非常敏感,只要使用低碰撞能量和离子束,就可以在专为截面测量设计的仪器中使用。
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来源期刊
Journal of Mass Spectrometry
Journal of Mass Spectrometry 化学-光谱学
CiteScore
5.10
自引率
0.00%
发文量
84
审稿时长
1.5 months
期刊介绍: The Journal of Mass Spectrometry publishes papers on a broad range of topics of interest to scientists working in both fundamental and applied areas involving the study of gaseous ions. The aim of JMS is to serve the scientific community with information provided and arranged to help senior investigators to better stay abreast of new discoveries and studies in their own field, to make them aware of events and developments in associated fields, and to provide students and newcomers the basic tools with which to learn fundamental and applied aspects of mass spectrometry.
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