International Journal of Mass Spectrometry最新文献_第10页

What is the advantage of alternative current (AC) corona discharge for APCI mass spectrometry? 替代电流（AC）电晕放电在 APCI 质谱分析中的优势是什么？

IF 1.6 3区化学

International Journal of Mass Spectrometry Pub Date : 2024-07-10 DOI: 10.1016/j.ijms.2024.117299

Kenzo Hiraoka , Haruo Shimada , Kazumasa Kinoshita , Stephanie Rankin-Turner , Satoshi Ninomiya

{"title":"What is the advantage of alternative current (AC) corona discharge for APCI mass spectrometry?","authors":"Kenzo Hiraoka , Haruo Shimada , Kazumasa Kinoshita , Stephanie Rankin-Turner , Satoshi Ninomiya","doi":"10.1016/j.ijms.2024.117299","DOIUrl":"10.1016/j.ijms.2024.117299","url":null,"abstract":"<div>A comparative study on direct current (DC) and alternating current (AC) corona discharge ionization for positive and negative mode of operation was performed by mass spectrometry. The needle, positioned 3 mm in front of the inlet of a mass spectrometer, was moved upward and intensities of ions were measured as a function of vertical distance d. For DC corona discharge, the unipolar plasma sizes for positive and negative ions were found to be nearly the same with d ≈ ∼5 mm. In contrast, for AC corona with 15 kHz, while positive ions were found to be much more confined in a narrow region with d ≈ ∼2 mm, negative ions were detected with much larger d ≈ ∼10 mm. This marked difference of unipolar plasma sizes of positive and negative ions for AC corona was ascribed to the much larger diffusion lengths of electrons than those of positive ions. In the negative mode of DC and AC corona discharge ionization, the intensity of CH3COO− (m/z 59) originating from an acetic acid impurity was found to increase with d. This peculiar behavior was attributed to the proton transfer reaction of O2− with acetic acid vapor taking place distant from the tip of the electrode needle. The ionization efficiency of AC corona is higher than that of DC corona for both positive and negative modes of operation. The higher ionization efficiencies for AC corona are attributed to the generation of remnant electrons and positive ions for positive and negative phase AC corona, respectively. These remnant charges play crucial roles as the triggers for plasma breakdown in every cycle of RF frequency. The ion intensities measured by proximity corona discharge ionization are almost proportional to the analyte concentrations when they are less than 1 ppm.</div>","PeriodicalId":338,"journal":{"name":"International Journal of Mass Spectrometry","volume":"504 ","pages":"Article 117299"},"PeriodicalIF":1.6,"publicationDate":"2024-07-10","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"141630850","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

引用次数: 0

Study of three-stage high-resolution ion isolation for portable ion trap mass spectrometer 便携式离子阱质谱仪的三级高分辨率离子隔离研究

IF 1.6 3区化学

International Journal of Mass Spectrometry Pub Date : 2024-07-09 DOI: 10.1016/j.ijms.2024.117291

Lvying Kuang , Luhong Wen , Gangqiang Li , Huanhuan Hong , Zhixiang Huang , La Chen

{"title":"Study of three-stage high-resolution ion isolation for portable ion trap mass spectrometer","authors":"Lvying Kuang , Luhong Wen , Gangqiang Li , Huanhuan Hong , Zhixiang Huang , La Chen","doi":"10.1016/j.ijms.2024.117291","DOIUrl":"https://doi.org/10.1016/j.ijms.2024.117291","url":null,"abstract":"<div>Portable ion trap mass spectrometers, especially for those with continuous atmospheric pressure interfaces, usually implement vacuum pumps with limited power for miniaturization, which leads to high vacuum pressures and reduced resolutions. In this study, two three-stage high-resolution ion isolation methods of SWIFT - AC frequency sweep - SWIFT and SWIFT - RF voltage ramp - SWIFT were proposed. Compared to the 2.8 m/z isolation resolution of the traditional SWIFT ion isolation method, higher isolation resolutions of 2.2 m/z and 1.5 m/z have been achieved by SWIFT - AC frequency sweep - SWIFT and SWIFT - RF voltage ramp - SWIFT ion isolation methods at an isolation efficiency of 40 %. In addition, our detailed experiments showed that all ion isolation methods can obtain higher isolation resolution under the conditions of lower vacuum pressure, higher isolation q value, and stronger axial confinement potential barrier, like which the mass resolution behaves. In order to inspect the effectiveness of the high-resolution isolation method, the control experiments of hair samples spiked with drugs had been conducted. The signal-to-noise ratio of O6-monoacetylmorphine can be improved by a factor of 2.4 using the SWIFT - RF voltage ramp - SWIFT ion isolation method. Our research results indicate that the performance of ion trap tandem mass spectrometry can be effectively improved by using the three-stage high-resolution ion isolation methods.</div>","PeriodicalId":338,"journal":{"name":"International Journal of Mass Spectrometry","volume":"504 ","pages":"Article 117291"},"PeriodicalIF":1.6,"publicationDate":"2024-07-09","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"141596494","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

引用次数: 0

Cationization agent affects the stability of secondary ions in MeV-SIMS 阳离子化剂影响 MeV-SIMS 中二次离子的稳定性

IF 1.6 3区化学

International Journal of Mass Spectrometry Pub Date : 2024-07-04 DOI: 10.1016/j.ijms.2024.117288

Boštjan Jenčič, Mitja Kelemen, Primož Pelicon

{"title":"Cationization agent affects the stability of secondary ions in MeV-SIMS","authors":"Boštjan Jenčič, Mitja Kelemen, Primož Pelicon","doi":"10.1016/j.ijms.2024.117288","DOIUrl":"https://doi.org/10.1016/j.ijms.2024.117288","url":null,"abstract":"<div>The work presents studies of the cationization agent effect on the ionization efficiency, and on the stability of secondary molecules, which are desorbed from the surface as a result of bombardment by MeV primary ions. Different organic molecule standards were mixed with various trifluoroacetate (TFA) salts, namely AgTFA, LiTFA, NaTFA and KTFA, with Ag, Li, Na and K being common cationization agents of secondary ions besides hydrogen. Results show modest differences in ionization efficiency, and significant variation of secondary ions’ stability when different cationization agents are attached to the molecule. For all reference samples, lithium provided the most stable secondary ions with almost none detected fragmentations after the desorption, while secondary ions with attached potassium were measured as much less stable, and the ratio between neutrals (fragments) and normal positive ions is estimated to be more than 0.2. However, even potassium – ionized molecules were recognized as more stable than protonated molecules.</div>","PeriodicalId":338,"journal":{"name":"International Journal of Mass Spectrometry","volume":"504 ","pages":"Article 117288"},"PeriodicalIF":1.6,"publicationDate":"2024-07-04","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://www.sciencedirect.com/science/article/pii/S138738062400099X/pdfft?md5=1cce972740eeafa1b59527cc4c0d76d3&pid=1-s2.0-S138738062400099X-main.pdf","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"141543263","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

引用次数: 0

Sensitive determination of Gabapentin in plasma sample using dispersive liquid-liquid microextraction coupled with ion mobility spectrometry 利用分散液相微萃取-离子迁移谱法灵敏测定血浆样品中的加巴喷丁

IF 1.6 3区化学

International Journal of Mass Spectrometry Pub Date : 2024-07-04 DOI: 10.1016/j.ijms.2024.117289

Sara Khosravi, Mahdie Kamalabadi, Katayoun Derakhshandeh, Mojdeh Mohammadi

{"title":"Sensitive determination of Gabapentin in plasma sample using dispersive liquid-liquid microextraction coupled with ion mobility spectrometry","authors":"Sara Khosravi, Mahdie Kamalabadi, Katayoun Derakhshandeh, Mojdeh Mohammadi","doi":"10.1016/j.ijms.2024.117289","DOIUrl":"https://doi.org/10.1016/j.ijms.2024.117289","url":null,"abstract":"<div>Gabapentin (GBP) is an anticonvulsant agent and its determination using a fast and simple method is challenging. In this research, a novel sensitive, and economical method for the fast determination of GBP in biological samples was developed. This method benefits from the advantages of ion mobility spectrometry (IMS) as a fast detection and separation system and dispersive liquid-liquid microextraction (DLLME) for the preconcentration/extraction of GBP. In the developed method (DLLME-IMS), Ag nanoparticles serve as modifiers. Moreover, the quantum theory of atoms in molecules (QTAIM) analysis was employed to investigate the interaction mechanism between GBP and Ag nanoparticles. Also, a delay time after the injection of the sample was applied to improve the method sensitivity. Under the optimum condition, the developed method showed a linear response over the concentration range of 0.3–12 μg mL−1 and a detection limit of 0.12 μg mL−1. Eventually, DLLME-IMS was successfully employed in plasma sample, and was validated against the HPLC method with UV detection as a reference method. The developed method will open up a new avenue for the development of effective, rapid, and simple analytical methods.</div>","PeriodicalId":338,"journal":{"name":"International Journal of Mass Spectrometry","volume":"504 ","pages":"Article 117289"},"PeriodicalIF":1.6,"publicationDate":"2024-07-04","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"141596493","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

引用次数: 0

Modeling collisional kinetic energy damping, heating, and cooling of ions in mass spectrometers: A tutorial perspective 质谱仪中离子碰撞动能阻尼、加热和冷却建模：教程视角

IF 1.6 3区化学

International Journal of Mass Spectrometry Pub Date : 2024-07-03 DOI: 10.1016/j.ijms.2024.117290

James S. Prell

{"title":"Modeling collisional kinetic energy damping, heating, and cooling of ions in mass spectrometers: A tutorial perspective","authors":"James S. Prell","doi":"10.1016/j.ijms.2024.117290","DOIUrl":"https://doi.org/10.1016/j.ijms.2024.117290","url":null,"abstract":"<div>Many powerful methods in mass spectrometry rely on activation of ions by high-energy collisions with gas particles. For example, multiple Collision Induced Dissociation (CID) has been used for many years to determine structural information for ions ranging from small organics to large, native-like protein complexes. More recently, Collision Induced Unfolding (CIU) has proved to be a very powerful method for understanding high-order protein structure and detecting differences between similar proteins. Quantifying the thermochemistry underlying dissociation/unfolding in these experiments can be quite challenging without reliable models of ion heating and cooling. Established physical models of CID are valuable in predicting ion heating but do not explicitly include mechanisms for cooling, which may play a large part in CID/CIU in modern instruments. Ab initio and Molecular Dynamics methods are extremely computationally expensive for modeling CID/CIU of large analytes such as biomolecular ions. In this tutorial perspective, limiting behaviors of ion kinetic energy damping, heating, and cooling set by “extreme” cases are explored, and an Improved Impulsive Collision Theory and associated software (“Ion Simulations of the Physics of Activation”, IonSPA) are introduced that can model all of these for partially inelastic collisions. Finally, examples of modeled collisional activation of native-like protein ions under realistic experimental conditions are discussed, with an outlook toward the use of IonSPA in accessing the thermochemical information hidden in CID breakdown curves and CIU fingerprints.</div>","PeriodicalId":338,"journal":{"name":"International Journal of Mass Spectrometry","volume":"504 ","pages":"Article 117290"},"PeriodicalIF":1.6,"publicationDate":"2024-07-03","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"141543323","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

引用次数: 0

Richard A. J. O'Hair (CV 2024) 理查德-奥海尔（CV 2024）

IF 1.6 3区化学

International Journal of Mass Spectrometry Pub Date : 2024-06-29 DOI: 10.1016/j.ijms.2024.117286

引用次数: 0

Ionization of small atmospheric acid–base clusters and its prospective role in seeding the growth of aqueous clusters 大气小酸碱簇的电离及其在水簇生长中的前瞻性作用

IF 1.6 3区化学

International Journal of Mass Spectrometry Pub Date : 2024-06-27 DOI: 10.1016/j.ijms.2024.117285

Bun Chan

{"title":"Ionization of small atmospheric acid–base clusters and its prospective role in seeding the growth of aqueous clusters","authors":"Bun Chan","doi":"10.1016/j.ijms.2024.117285","DOIUrl":"https://doi.org/10.1016/j.ijms.2024.117285","url":null,"abstract":"<div>In the present study, we have examined the ionization of a set of small atmospheric acid–base clusters. The calculated ionization energy (IE) ranges from ∼660 kJ mol−1 to ∼1120 kJ mol−1, with clusters consisting of just the bases yielding the smallest IEs, while those of the acids yield the largest. For neutral clusters that form most readily, the IEs range from ∼790 kJ mol−1 to ∼880 kJ mol−1. These values are generally smaller than those of other chemicals with significant atmospheric presence. Thus, the radical cations of the acid–base clusters are not likely to ionize other atmospheric species. Charged atmospheric species have been hypothesized to facilitate the growth of large clusters. We have carried out a case study of the sequential hydration of an acid–base cluster and compared our results with previous studies of forming pure water clusters. The neutral acid–base cluster binds water more strongly than pure water clusters. Further strengthening of the binding can be seen for the radical cationic acid–base cluster. The resulting acid–base–water clusters may further represent a source of H3O+, which may proceed to facilitate cloud formation.</div>","PeriodicalId":338,"journal":{"name":"International Journal of Mass Spectrometry","volume":"503 ","pages":"Article 117285"},"PeriodicalIF":1.6,"publicationDate":"2024-06-27","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://www.sciencedirect.com/science/article/pii/S1387380624000964/pdfft?md5=743f8d5c4ce256f16cc4a347720262ba&pid=1-s2.0-S1387380624000964-main.pdf","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"141482315","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

引用次数: 0

Single-frequency ion parking in a digital 3D quadrupole ion trap 数字三维四极杆离子阱中的单频离子驻留

IF 1.6 3区化学

International Journal of Mass Spectrometry Pub Date : 2024-06-25 DOI: 10.1016/j.ijms.2024.117282

Liangxuan Fu, Gregory S. Eakins, Mark S. Carlsen, Scott A. McLuckey

{"title":"Single-frequency ion parking in a digital 3D quadrupole ion trap","authors":"Liangxuan Fu, Gregory S. Eakins, Mark S. Carlsen, Scott A. McLuckey","doi":"10.1016/j.ijms.2024.117282","DOIUrl":"https://doi.org/10.1016/j.ijms.2024.117282","url":null,"abstract":"<div>Single-frequency ion parking, a useful technique in electrospray mass spectrometry (ESI-MS), involves gas-phase charge-reduction ion/ion reactions in an electrodynamic ion trap in conjunction with the application of a supplementary oscillatory voltage to selectively inhibit the reaction rate of an ion of interest. The ion parking process provides a means for limiting the extent of charge reduction in a controlled fashion and allows for ions distributed over a range of charge states to be concentrated into fewer charge states (a single charge state under optimal conditions). As charge reduction inherently leads to an increase in the mass-to-charge (m/z) ratio of the ions, it is important that the means for storing and analyzing ions be able to accommodate ions of high m/z ratios. The so-called ‘digital ion trap’ (DIT), which uses a digital waveform as the trapping RF, has been demonstrated to be well-suited for the analysis of high m/z ions by taking advantage of its ability to manipulate the waveform frequency. In this study, the feasibility of ion parking in a 3D quadrupole ion trap operated as a DIT using a slow-amplitude single-frequency sine-wave for selective inhibition of an ion/ion reaction is demonstrated. A recently described model that describes ion parking has been adjusted for the DIT case and is used to interpret experimental data for proteins ranging in mass from 8600 Da to 467,000 Da.</div>","PeriodicalId":338,"journal":{"name":"International Journal of Mass Spectrometry","volume":"503 ","pages":"Article 117282"},"PeriodicalIF":1.6,"publicationDate":"2024-06-25","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"141482314","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

引用次数: 0

Branching ratio in the photodissociation of (C6H5NH2)+-H2O–H218O (C6H5NH2)+-H2O-H218O光解过程中的支化率

IF 1.6 3区化学

International Journal of Mass Spectrometry Pub Date : 2024-06-24 DOI: 10.1016/j.ijms.2024.117283

Bong Gyu Jeong, Hyun Wook Choi, Jae Kyu Song, Seung Min Park

{"title":"Branching ratio in the photodissociation of (C6H5NH2)+-H2O–H218O","authors":"Bong Gyu Jeong, Hyun Wook Choi, Jae Kyu Song, Seung Min Park","doi":"10.1016/j.ijms.2024.117283","DOIUrl":"https://doi.org/10.1016/j.ijms.2024.117283","url":null,"abstract":"<div>Molecular systems including clusters often manifest multiple photodissociation pathways upon absorption of photon energy enough to break down chemical bonds. This certainly raises fundamental questions to chemists: which pathway will be most favored and how can we predict it with precision? To address these issues, we had previously introduced a rather crude but highly simplified and straightforward calculation method, Rice-Ramsperger-Kassel-Marcus (RRKM) calculation method complemented by the concept of extreme loose transition state (eLTS). This approach has proven effective in estimating branching ratios in photodissociation of C6H4BrCl+. Here, we have extended this method to interpret results in IR photodissociation of (C6H5NH2)+-H2O–H218O for further evaluation and refinement of this method. We compared branching ratios derived from RRKM-eLTS with those obtained via phase-space theory (PST) to find that our calculation results through RRKM-eLTS were quite in line with the experimental data while those from PST calculation fluctuated significantly depending on the calculation levels and basis sets. This indicates that RRKM-eLTS model not only aligns well with experimental observations giving insights into the relevant rate constants but also intuitively explains these results. We, hereby, suggest that RRKM-eLTS model is a robust and user-friendly method for computing branching ratios, with possible applications to other molecular systems.</div>","PeriodicalId":338,"journal":{"name":"International Journal of Mass Spectrometry","volume":"503 ","pages":"Article 117283"},"PeriodicalIF":1.6,"publicationDate":"2024-06-24","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"141482313","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

引用次数: 0

Hydration energies of calcium hydroxide cation, CaOH+(H2O)x (x = 1–6), studied using guided ion beam tandem mass spectrometry 利用引导离子束串联质谱法研究氢氧化钙阳离子 CaOH+(H2O)x（x = 1-6）的水合能

IF 1.6 3区化学

International Journal of Mass Spectrometry Pub Date : 2024-06-24 DOI: 10.1016/j.ijms.2024.117284

Fan Yang, P.B. Armentrout

{"title":"Hydration energies of calcium hydroxide cation, CaOH+(H2O)x (x = 1–6), studied using guided ion beam tandem mass spectrometry","authors":"Fan Yang, P.B. Armentrout","doi":"10.1016/j.ijms.2024.117284","DOIUrl":"https://doi.org/10.1016/j.ijms.2024.117284","url":null,"abstract":"<div>Hydration energies of CaOH+(H2O)x, x = 1–6, were obtained using threshold collision-induced dissociation (TCID) with xenon (Xe) as conducted with a guided ion beam tandem mass spectrometer (GIBMS). The primary reaction pathway observed for all complexes is the loss of one water ligand, followed by the loss of additional water molecules at higher collision energies for x > 1. The kinetic-energy-dependent cross sections for dissociation of CaOH+(H2O)x complexes were modeled to obtain 0 K binding energies after accounting for lifetime effects, energy distributions, and pressure effects. Except for x = 5, experimental threshold energies measured through TCID agree well with theoretical hydration energies determined using B3LYP/6-311+G(d,p) structure geometries followed by single point energies calculated at B3LYP, B3P86, M06, and MP2(full) levels of theory with a 6-311+G(2d,2p) basis set. B3LYP-GD3BJ and ωB97XD calculations were also used, with the former yielding results having the best agreement with the threshold energies extracted from the analysis of the TCID cross sections.</div>","PeriodicalId":338,"journal":{"name":"International Journal of Mass Spectrometry","volume":"503 ","pages":"Article 117284"},"PeriodicalIF":1.6,"publicationDate":"2024-06-24","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"141539552","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

引用次数: 0