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Applied Sciences
Special Issues
Application of Gas Phase Ion Chemistry
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Application of Gas Phase Ion Chemistry

A special issue of Applied Sciences (ISSN 2076-3417). This special issue belongs to the section "Chemical and Molecular Sciences".

Deadline for manuscript submissions: closed (20 July 2023) | Viewed by 6372

Special Issue Editors

Dr. Célia Lourenço

E-Mail Website
Guest Editor
School of Water, Energy and Environment, Cranfield University, Bedfordshire MK43 0AL, UK
Interests: mass spectrometry; chromatography chemistry; gas-phase ion–molecule reactions; metabolomics; volatile organic compounds
Dr. Ramón González-Méndez

E-Mail Website
Guest Editor
1. School of Life Sciences, University of Sussex, Brighton BN1 9QJ, UK
2. Centre for Agroecology, Water and Resilience (CAWR), Coventry University, Ryton Gardens, Wolston Lane, Coventry CV8 3LG, UK
Interests: analytical chemistry; mass spectrometry; high resolution mass spectrometry; gas-phase ion molecule reactions; PTR-MS; environmental organic chemistry
Prof. Dr. Claire Turner

E-Mail Website
Guest Editor
College of Health, Medicine and Life Sciences, Brunel University London, Kingston Lane, Uxbridge, London UB8 3PH, UK
Interests: analytical science; mass spectrometry; chromatography; gas-phase ion molecule reactions; metabolomics; volatile organic compounds; non-invasive diagnostics; biomarker discovery

Special Issue Information

Dear Colleagues, 

Flow tube mass spectrometry and ion mobility mass spectrometry (IMS) pioneered the study of gas phase ion molecule reactions since the 1960s. The study of ions in the gas phase has greatly progressed over the years due to considerable advances in instrumentation and mass spectrometry techniques. The development of ionization methods, such as chemical ionization (CI) and electrospray (ESI), along with mass analyzers, such as selected ion flow tubes (SIFTs) and ion trap (ITs), enabled an analysis of the characteristics of both positive and negative ions in the gas phase and its features. Importantly, this provided a means for characterizing trace quantities of volatile compounds, even in complex mixtures. Thus, a suitable choice of ionization mode is key for the successful transfer of ions into the gas phase.

Gas-phase ion chemistry has applications in many areas, where thermodynamics and reaction kinetics are well-known fields of application. It is also employed to determine the fundamental properties of molecules and structure elucidation. A wide range of other applications have come to light in recent years, including biomedical research, environmental trace gas analysis, food analysis or the trace detection of explosives.

In this Special Issue, we invite submissions in the fields of organic and inorganic mass spectrometry, including the latest applications and results in this field of study. Manuscripts may be either research papers, communications, or review articles that focus on an aspect of these subjects.

Dr. Célia Lourenço
Dr. Ramón González-Méndez
Prof. Dr. Claire Turner
Guest Editors

Manuscript Submission Information

Manuscripts should be submitted online at www.mdpi.com by registering and logging in to this website. Once you are registered, click here to go to the submission form. Manuscripts can be submitted until the deadline. All submissions that pass pre-check are peer-reviewed. Accepted papers will be published continuously in the journal (as soon as accepted) and will be listed together on the special issue website. Research articles, review articles as well as short communications are invited. For planned papers, a title and short abstract (about 100 words) can be sent to the Editorial Office for announcement on this website.

Submitted manuscripts should not have been published previously, nor be under consideration for publication elsewhere (except conference proceedings papers). All manuscripts are thoroughly refereed through a single-blind peer-review process. A guide for authors and other relevant information for submission of manuscripts is available on the Instructions for Authors page. Applied Sciences is an international peer-reviewed open access semimonthly journal published by MDPI.

Please visit the Instructions for Authors page before submitting a manuscript. The Article Processing Charge (APC) for publication in this open access journal is 2400 CHF (Swiss Francs). Submitted papers should be well formatted and use good English. Authors may use MDPI's English editing service prior to publication or during author revisions.

Keywords

  • ion–molecule reaction kinetics
  • determination of reaction rate coefficients
  • thermochemical studies
  • volatile organic compounds
  • breath analysis
  • urine and fecal headspace
  • volatile biomarkers
  • tissue cell cultures
  • biomedical mass spectrometry
  • atmospheric chemistry
  • indoor/outdoor air quality monitoring
  • environmental trace gas analysis
  • trace detection of explosives
  • food science
  • pharmaceutical industry
  • petrochemical industry

Published Papers (5 papers)

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Research

11 pages, 3684 KiB  
Article
Selective Reagent Ion-Time-of-Flight-Mass Spectrometric Investigations of the Intravenous Anaesthetic Propofol and Its Major Metabolite 2,6-Diisopropyl-1,4-benzoquinone
by Anesu Chawaguta, Florentin Weiss, Alessandro Marotto, Simone Jürschik and Chris A. Mayhew
Appl. Sci. 2023, 13(7), 4623; https://doi.org/10.3390/app13074623 - 06 Apr 2023
Cited by 1 | Viewed by 1107
Abstract
The first detailed selected reagent ion-time-of-flight-mass spectrometric fundamental investigations of 2,6-diisopropylphenol, more commonly known as propofol (C12H18O), and its metabolite 2,6-diisopropyl-1,4-benzoquinone (C12H16O2) using the reagent ions H3O+, H3 [...] Read more.
The first detailed selected reagent ion-time-of-flight-mass spectrometric fundamental investigations of 2,6-diisopropylphenol, more commonly known as propofol (C12H18O), and its metabolite 2,6-diisopropyl-1,4-benzoquinone (C12H16O2) using the reagent ions H3O+, H3O+.H2O, O2+• and NO+ are reported. Protonated propofol is the dominant product ion resulting from the reaction of H3O+ with propofol up to a reduced electric field strength (E/N) of about 170 Td. After 170 Td, collision-induced dissociation leads to protonated 2-(1-methylethyl)-phenol (C9H13O+), resulting from the elimination of C3H6 from protonated propofol. A sequential loss of C3H6 from C9H13O+ also through collision-induced processes leads to protonated phenol (C6H7O+), which becomes the dominant ionic species at E/N values exceeding 170 Td. H3O+.H2O does not react with propofol via a proton transfer process. This is in agreement with our calculated proton affinity of propofol being 770 kJ mol−1. Both O2+• and NO+ react with propofol via a charge transfer process leading to two product ions, C12H18O+ (resulting from non-dissociative charge transfer) and C11H15O+ that results from the elimination of one of the methyl groups from C12H18O+. This dissociative pathway is more pronounced for O2+• than for NO+ throughout the E/N range investigated (approximately 60–210 Td), which reflects the higher recombination energy of O2+• (12.07 eV) compared to that of NO+ (9.3 eV), and hence the higher internal energy deposited into the singly charged propofol. Of the four reagent ions investigated, only H3O+ and H3O+.H2O react with 2,6-diisopropyl-1,4-benzoquinone, resulting in only the protonated parent at all E/N values investigated. The fundamental ion-molecule studies reported here provide underpinning information that is of use for the development of soft chemical ionisation mass spectrometric analytical techniques to monitor propofol and its major metabolite in the breath. The detection of propofol in breath has potential applications for determining propofol blood concentrations during surgery and for elucidating metabolic processes in real time. Full article
(This article belongs to the Special Issue Application of Gas Phase Ion Chemistry)
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10 pages, 1182 KiB  
Communication
Salivary Volatile Organic Compound Analysis: An Optimised Methodology and Longitudinal Assessment Using Direct Injection Mass Spectrometry
by Bhamini Vadhwana, Jack James, Melina Pelling, Ilaria Belluomo, Piers R. Boshier and George B. Hanna
Appl. Sci. 2023, 13(7), 4084; https://doi.org/10.3390/app13074084 - 23 Mar 2023
Viewed by 1095
Abstract
Analysis of salivary volatile organic compounds (VOCs) may offer a novel noninvasive modality for disease detection. This study aims to optimise saliva headspace VOC analysis and assess longitudinal variation of salivary VOCs. Whole saliva from healthy participants was acquired in order to assess [...] Read more.
Analysis of salivary volatile organic compounds (VOCs) may offer a novel noninvasive modality for disease detection. This study aims to optimise saliva headspace VOC analysis and assess longitudinal variation of salivary VOCs. Whole saliva from healthy participants was acquired in order to assess four methodological parameters: saliva collection, volume, dilution, and acidification. Saliva VOCs were analysed using untargeted proton transfer reaction time-of-flight mass spectrometry. Using the optimised method, five saliva samples collected over 3 weeks assessed the longitudinal VOC variability and reproducibility with targeted selected ion flow tube-mass spectrometry analysis. The method of saliva collection influenced VOC detection and was a source of contamination. An amount of 500 µL of whole saliva by passive drool yielded optimal VOCs. Longitudinal variation was negligible with target short chain fatty acids and aldehydes. However, certain compounds showed variability suggesting the influence of potential exogenous factors. Overall, there was an acceptable range of inter- and intraindividual VOC variability. Standardisation with morning sampling after a 6 h fast is recommended demonstrating minimal intersubject variability. Future studies should seek to establish salivary VOC levels in healthy and diseased populations. Full article
(This article belongs to the Special Issue Application of Gas Phase Ion Chemistry)
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14 pages, 2108 KiB  
Article
Examining Interactions of Uranyl(VI) Ions with Amino Acids in the Gas Phase
by Ana F. Lucena, Leonor Maria, John K. Gibson and Joaquim Marçalo
Appl. Sci. 2023, 13(6), 3834; https://doi.org/10.3390/app13063834 - 17 Mar 2023
Cited by 1 | Viewed by 1105
Abstract
Gas-phase experiments, using electrospray ionization quadrupole ion trap mass spectrometry (ESI-QIT/MS), were conducted to probe basic interactions of the uranyl(VI) ion, UO22+, with selected natural amino acids, namely, L-cysteine (Cys), L-histidine (His), and L-aspartic acid (Asp), which strongly bind to [...] Read more.
Gas-phase experiments, using electrospray ionization quadrupole ion trap mass spectrometry (ESI-QIT/MS), were conducted to probe basic interactions of the uranyl(VI) ion, UO22+, with selected natural amino acids, namely, L-cysteine (Cys), L-histidine (His), and L-aspartic acid (Asp), which strongly bind to metal ions. The simplest amino acid, glycine (Gly), was also studied for comparison. Cys, His, and Asp have additional potentially coordinating groups beyond the amino and carboxylic acid functional groups, specifically thiol in Cys, imidazole in His, and a second carboxylate in Asp. Gas-phase experiments comprised collision-induced dissociation (CID) of uranyl–amino acid complexes and competitive CID to assess the relative binding strength of different amino acids in the same uranyl complex. Reactivity of selected uranyl–amino acid complexes with water provided further insights into relative stabilities. In positive ion mode, CID and ensuing reactions with water suggested that uranyl–neutral AA binding strength decreased in the order His > Asp > Cys > Gly, which is similar to amino acid proton affinities. In negative ion mode, CID revealed a decreasing dissociation tendency in the order Gly >> His ≈ Cys > Asp, presumably reflecting a reverse enhanced binding to uranyl of the doubly deprotonated amino acids formed in CID. Full article
(This article belongs to the Special Issue Application of Gas Phase Ion Chemistry)
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10 pages, 2656 KiB  
Communication
The Interaction of Methyl Formate with Proton-Bound Solvent Clusters in the Gas Phase and the Unimolecular Chemistry of the Reaction Products
by Malick Diedhiou and Paul M. Mayer
Appl. Sci. 2023, 13(3), 1339; https://doi.org/10.3390/app13031339 - 19 Jan 2023
Cited by 1 | Viewed by 1116
Abstract
Ion–molecule reactions between neutral methyl formate (MF) and proton-bound solvent clusters W2H+, W3H+, M2H+, E2H+, and E3H+ (W = water, M = methanol, and [...] Read more.
Ion–molecule reactions between neutral methyl formate (MF) and proton-bound solvent clusters W2H+, W3H+, M2H+, E2H+, and E3H+ (W = water, M = methanol, and E = ethanol) showed that the major reaction product is a solvent molecule loss from the initial encounter complex, followed by the formation of protonated methyl formate (MFH+). Collision-induced dissociation breakdown curves of the initially formed solvent-MF proton-bound pairs and trimers were obtained as a function of collision energy and modeled to extract relative activation energies for the observed channels. Density functional theory calculations (B3LYP/6-311+G(d,p)) of the solvent loss reaction were consistent with barrierless reactions in each case. The MF(M)H+ ion also exhibited loss of CH4 at higher collision energies. The reaction was calculated to proceed via the migration of the MF methyl group to form a loosely bound complex between neutral CH4 and an ion comprising (CH3OH)(CO2)H+. Overall, the results indicate that the interaction of methyl formate with atmospheric water can form stable encounter complexes that will dissociate to form protonated methyl formate. Full article
(This article belongs to the Special Issue Application of Gas Phase Ion Chemistry)
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11 pages, 2189 KiB  
Article
Monitoring In Vitro and In Vivo Aroma Release of Espresso Coffees with Proton-Transfer-Reaction Time-of-Flight Mass Spectrometry
by Andrea Romano, Luca Cappellin, Sara Bogialli, Paolo Pastore, Luciano Navarini and Franco Biasioli
Appl. Sci. 2022, 12(20), 10272; https://doi.org/10.3390/app122010272 - 12 Oct 2022
Cited by 2 | Viewed by 1146
Abstract
This work presents in vitro and in vivo aroma release analysis of three espresso coffees carried out by PTR-ToF-MS headspace and nosespace analysis, respectively. The products were C. arabica coffees prepared using an espresso coffee machine: a low-caffeine C. arabica var. laurina light [...] Read more.
This work presents in vitro and in vivo aroma release analysis of three espresso coffees carried out by PTR-ToF-MS headspace and nosespace analysis, respectively. The products were C. arabica coffees prepared using an espresso coffee machine: a low-caffeine C. arabica var. laurina light roast, a low-caffeine C. arabica var. laurina dark roast, and a single-origin coffee from Ethiopia which were roasted to a medium roast degree. Headspace analysis allowed for discrimination between coffees with a prediction accuracy of 92% or higher. Relevant discriminating compounds were related to the roasting degree and varietal compounds. Coffee nosespace consisted of 35 mass peaks overall. Despite this relatively low number of detected peaks, coffee discrimination was still possible with ≥93% accuracy. The compounds most relevant to the discrimination were those related to the roasting degree. Major differences—both qualitative and quantitative—were found between headspace and nosespace profiles. Full article
(This article belongs to the Special Issue Application of Gas Phase Ion Chemistry)
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