n -甲基咪唑的离子迁移率光谱法及其测定方法

D. Aleksandrova, T. B. Melamed, E. Baberkina, A. A. Fenin, E. S. Osinova, А. Kovalenko, R. Yakushin, Y. Shaltaeva, V. Belyakov, D. I. Zykova
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引用次数: 0

摘要

目标。测定n-甲基咪唑的离子迁移率,建立特征信号对应的离子结构,确定n-甲基咪唑在离子漂移检测器kerbero上的检出限。离子迁移率光谱法研究了电离过程。在ORCA 4.1.1软件中,采用B3LYP密度泛函方法计算单体和二聚体离子的反应焓,基本函数为6-31G (d, p)。测定了n -甲基咪唑的漂移时间和离子迁移率。提出了一种光谱的数学处理方法和实现程序。研究了给定时间测量过程中离子迁移谱的变化特性。根据光谱信号的解释,提出了生成离子的结构,并确定了离子的生成焓。揭示了n -甲基咪唑离子在吡啶型氮原子上质子化的特征信号。在n -甲基咪唑的离子迁移谱中有两个信号对应于单体和二聚体离子的存在。测定了n-甲基咪唑在离子漂移检测器Kerber上的检出限为3pg。
本文章由计算机程序翻译,如有差异,请以英文原文为准。
Ion mobility spectrometry of N-methylimidazole and possibilities of its determination
Objectives. To determine the ion mobility of N-methylimidazole, establish the structure of ions corresponding to characteristic signals, and determine the detection limit of N-methylimidazole on the ion-drift detector Kerber.Methods. Ion mobility spectrometry was used to study the ionization processes. The enthalpies of the reactions of monomer and dimer ions were calculated in the ORCA 4.1.1 software by the B3LYP density functional method with a set of basic functions 6-31G (d, p).Results. The drift time and ion mobility values of N-methylimidazole were determined. A method for mathematical processing of spectra and a program for its implementation was developed. The changing peculiarities of the ion mobility spectrum during measurement at a given time were studied. According to the interpretation of the spectrum signals, the structure of the generated ions was proposed, and the enthalpies of ion formation were determined.Conclusions. The characteristic signal of the N-methylimidazole ion protonated at the nitrogen atom of the pyridine type was revealed. It was found that two signals in the ion mobility spectra of N-methylimidazole correspond to the presence of the monomer and dimer ions. The detection limit of N-methylimidazole on the ion-drift detector Kerber was determined, amounting to 3 pg.
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