Article
Engineering, Chemical
Hugo Kittel, Jiri Horsky, Pavel Simacek
Summary: The popularity of air transport is increasing due to its speed, comfort, and extensive network. This has led to a high demand for jet fuel, which is also facing scrutiny for its impact on the environment. To address this issue, it is necessary to blend alternative petroleum fractions with sustainable aviation components in oil refineries. Different samples of alternative jet fuel were tested for their specific properties and compared to standard Jet A-1 kerosene. The properties varied significantly, but correlations were found, indicating potential synergies in blending these components.
Review
Nanoscience & Nanotechnology
Hongliang Chen, Chuancheng Jia, Xin Zhu, Chen Yang, Xuefeng Guo, J. Fraser Stoddart
Summary: Developing new materials is a long-standing goal in various fields, and understanding single-molecule reactions can deepen our understanding of chemical reactions and provide new frameworks in materials science. This review focuses on state-of-the-art chemical reactions in single-molecule junctions and highlights the advantages of real-time testbeds for studying reaction dynamics, intermediates, transition states, and solvent effects. The behavior of single-molecule reactions is compared with reactions in ensemble states, and the potential of leveraging single-molecule catalysis for large-scale materials production is explored.
NATURE REVIEWS MATERIALS
(2023)
Article
Chemistry, Multidisciplinary
Andrii Kostyniuk, David Bajec, Blaz Likozar
Summary: This study systematically investigated the gas phase selective hydrocracking of tetralin into BTX over various zeolite catalysts at atmospheric pressure. The H-ZSM-5 catalyst showed the highest catalytic activity and carbon deposition resistance, with a selectivity to BTX of 52.2 mol.% and a total conversion yield of 88.7 mol.% after 4 hours on stream. Ethylene, propane, ethane, and methane were identified as the main gas products in the reaction mixture.
JOURNAL OF INDUSTRIAL AND ENGINEERING CHEMISTRY
(2021)
Review
Chemistry, Analytical
Weixiang Li, Jianghui Sun, Yixuan Gao, Ying Zhang, Jin Ouyang, Na Na
Summary: The monitoring of EC reactions by ambient mass spectrometry (AMS) provides structural information of analytes, potential for detecting short-lived intermediates, examining reaction mechanisms, and discovering new reactions, contributing significantly to fields including biological chemistry, electrocatalysis, organic synthesis or battery fabrication. Various designs of EC-coupled electrospray ionization-based AMS systems, addressing advantages, limitations, and proposed suggestions for future developments, are summarized in this review.
TRAC-TRENDS IN ANALYTICAL CHEMISTRY
(2021)
Article
Energy & Fuels
Yidi Wang, Shuofan Li, Jianxun Wu, Bo Zhang, Yahe Zhang
Summary: Electrospray ionization coupled with high-resolution mass spectrometry is a powerful tool for the molecular characterization of petroleum fractions. However, the occurrence of ion-molecule aggregates affects the interpretation of mass spectrometry results. This study analyzed aggregates in a vacuum gas oil fraction and defined their types, characterizing the compositions by changing operating conditions. By establishing operating methods, the residual content of aggregates can be controlled to less than 1% of total ions, providing guidance for the molecular characterization of petroleum fractions using ESI ionization mass spectrometry.
Article
Chemistry, Physical
Yaya Zhi, Jie Hu, Jing-Chen Xie, Shan Xi Tian
Summary: The study reveals that energy-resonant charge transfer plays a dominant role in large impact-parameter reactions, and the charge exchange reactions are much slower than photoelectron detachment. Structural relaxations of the target molecule are allowed in multiple dimensions of freedom during charge transfer.
JOURNAL OF PHYSICAL CHEMISTRY A
(2021)
Article
Chemistry, Physical
Stefano Falcinelli, Franco Vecchiocattivi, James M. Farrar, Fernando Pirani
Summary: A new theoretical method has been developed to describe the microscopic dynamics of gas-phase elementary chemi-ionization reactions, revealing the existence of two fundamental microscopic reaction mechanisms controlled by intermolecular forces. The study focused on the balance of these mechanisms, which depends on collision energy and relative orientation of reagents, as well as orbital angular momentum of each collision complex. These insights are relevant for assessing the stereodynamics of many other elementary processes in detail.
JOURNAL OF PHYSICAL CHEMISTRY A
(2021)
Article
Chemistry, Analytical
Erlu Feng, Xin Ma, Hanning Jiang, Huaming Sheng, Caroline E. Rowell, Hilkka I. Kenttamaa
Summary: A tandem mass spectrometric method is introduced for the differentiation of sulfonate esters, sulfite esters, and sulfones. The reaction of diisopropoxymethylborane with protonated compounds generates diagnostic fragment ions that enable their identification. Ion-molecule reactions of diisopropoxymethylborane with other functionalities were also examined.
ANALYTICAL CHEMISTRY
(2022)
Review
Chemistry, Physical
Sha Chen, Danlian Huang, Min Cheng, Lei Lei, Yashi Chen, Chengyun Zhou, Rui Deng, Bo Li
Summary: This article explores the importance of 2D nanomaterials in photocatalysis research, focusing on the surface and interface functionality of 2D Bi-based photocatalysts. By controlling surface/interface parameters and engineering treatments, the requirements of photocatalytic reactions were met, and diverse photocatalytic applications and challenges were discussed.
JOURNAL OF MATERIALS CHEMISTRY A
(2021)
Article
Chemistry, Analytical
Erlu Feng, Xin Ma, Hanning Jiang, Huaming Sheng, Caroline E. Rowell, Hilkka Kenttamaa
Summary: A tandem mass spectrometric method is introduced for the differentiation of sulfonate esters, sulfite esters, and sulfones through diagnostic fragment ions and specific reactions, achieving accurate identification.
ANALYTICAL CHEMISTRY
(2022)
Article
Chemistry, Analytical
Erlu Feng, Xin Ma, Hilkka Kenttamaa
Summary: Substituted ureas are a class of organic compounds commonly used in agriculture and chemical fields, and distinguishing them from other compounds with similar structures can be challenging. A four-stage tandem mass spectrometry method (MS4) was introduced in this study to differentiate between different ureas and similar compounds. The method utilizes gas-phase ion-molecule reactions followed by collision-activated dissociation (CAD) steps to generate diagnostic fragment ions that can effectively distinguish ureas, amides, and carbamates.
ANALYTICAL CHEMISTRY
(2021)
Article
Biochemical Research Methods
Erlu Feng, Yue Fu, Xin Ma, Raghavendhar R. Kotha, Duanchen Ding, Hilkka I. Kenttaemaa
Summary: This article describes a portable reagent inlet system for a linear quadrupole ion trap mass spectrometer, designed to reduce the impact of air and water on gas-phase ion-molecule reactions. Compared to traditional reagent mixing manifolds, the portable system is simpler, has fewer junctions, a smaller inner space, and can be easily attached or detached from the mass spectrometer.
JOURNAL OF THE AMERICAN SOCIETY FOR MASS SPECTROMETRY
(2022)
Article
Chemistry, Organic
Ruth O. Anyaeche, Kawthar Z. Alzarieni, Rashmi Kumar, Jacob R. Milton, Jaskiran Kaur, Huaming Sheng, Hilkka I. Kentta''maa
Summary: Aziridines are commonly used in drug synthesis but their detection is important due to their potential mutagenicity and genotoxicity. Tandem mass spectrometry (MS2) based on collision-activated dissociation (CAD) does not provide diagnostic fragmentation patterns for ionized aziridines. Therefore, a different mass spectrometry approach based on MS3 experiments using protonated analytes with tris(dimethylamino)borane (TDMAB) is presented for aziridine identification. Gas-phase ion-molecule reactions and CAD reactions in a modified linear quadrupole ion trap (LQIT) mass spectrometer were used.
JOURNAL OF ORGANIC CHEMISTRY
(2023)
Article
Instruments & Instrumentation
Gong-Ping Wei, Qing-Yu Liu, Yi Ren, Sheng-Gui He
Summary: The ship-lock-type reactor is developed to study ion-molecule reactions of mass-selected ions under high-pressure conditions. It can confine neutral gas molecules and trap gas-phase ions, making it suitable for researching ion-molecule reactions and detecting trace amounts of gas species.
REVIEW OF SCIENTIFIC INSTRUMENTS
(2021)
Article
Biochemical Research Methods
Amanda R. Bubas, Evan Perez, Luke J. Metzler, Scott D. Rissler, Michael J. Van Stipdonk
Summary: This study investigates the collision-induced dissociation of [UO2(NO3)(3)](-) and [UO2(NO3)(2)(O-2)](-), as well as the CID of [UO2(NO3)(O-2)](-) and the resulting product ions. DFT calculations identified pathways for the generation of product ions, revealing that the composition of [UO2(O)(NO2)](-) is [UO2(O)(NO2)](-) rather than [UO2(NO3)](-).
JOURNAL OF MASS SPECTROMETRY
(2021)
Article
Chemistry, Multidisciplinary
Kai-Hung Huang, Jyotirmoy Ghosh, Shiqing Xu, R. Graham Cooks
Summary: Late-stage functionalization is an approach to generate modified molecules that retain functional groups present in the active drugs. This study characterizes the potential value of high-throughput desorption electrospray ionization mass spectrometry (HT DESI-MS) for small-scale rapid late-stage functionalization.
Article
Chemistry, Multidisciplinary
Xingshuo Chen, Zhenwei Wei, Kai-Hung Huang, Mycah Uehling, Michael Wleklinski, Shane Krska, Alexey A. Makarov, Timothy Nowak, R. Graham Cooks
Summary: In this study, nanoelectrospray ionization mass spectrometry (nanoESI-MS) was used to monitor the precatalysts, catalytic intermediates, reagents, and products of the Suzuki-Miyaura cross-coupling reaction. Pd cluster ions related to the active catalyst and an oxidized catalyst were detected, with the latter increasing as the reaction proceeds. Further experiments confirmed the presence of the oxidized catalyst. Monitoring the formation and conversion of the oxidative addition intermediate provided insights into the progress of the transmetalation step in the catalytic cycle.
Article
Chemistry, Physical
Linpeng Dong, Penghui Li, Chong Li, Iman S. Roqan, Bo Peng, Bin Xin, Weiguo Liu
Summary: This study investigates the phonon-limited mobility and device performance limits in fluorinated diamane monolayers. The simulations show that the mobility of fluorinated diamane is concentration-dependent, with high electron and hole mobility at certain carrier concentrations. The findings also demonstrate that fluorinated diamane MOSFETs have superior potential compared to other 2D materials and can meet the requirements for high-performance and low-power applications.
Article
Engineering, Electrical & Electronic
M. Ikram Md Taib, M. A. Ahmad, E. A. Alias, A. Alhassan, I. A. Ajia, M. M. Muhammed, I. S. Roqan, S. P. DenBaars, J. S. Speck, S. Nakamura, N. Zainal
Summary: In-surfactant was introduced during the growth of high temperature GaN quantum barriers and GaN interlayer in InGaN/GaN green LEDs. Results showed that the introduction of In-surfactant improved LED growth, particularly in the GaN interlayer. It improved the morphology of the interlayer, allowed it to serve as a good surface growth, and effectively improved the multi-quantum wells. Moreover, the introduction of In-surfactant shifted the emission wavelength towards red, reduced the forward voltage of the LEDs, and allowed faster carrier decay lifetime.
SEMICONDUCTOR SCIENCE AND TECHNOLOGY
(2023)
Article
Nanoscience & Nanotechnology
Norah Alwadai, Zohoor Alharbi, Fatimah Alreshidi, Somak Mitra, Bin Xin, Hadeel Alamoudi, Kishor Upadhyaya, Mohamed N. Hedhili, Iman S. Roqan
Summary: This study presents a facile fabrication process for a high-responsivity solar-blind self-powered UV-C photodetector based on a p-n wide band gap semiconductor heterojunction structure. The heterojunction structure consists of solution-processed manganese oxide quantum dots (MnO QDs) as the p-type material and exfoliated Sn-doped beta-Ga2O3 microflakes as the n-type material. The resulting photodetector exhibits excellent solar-blind UV-C photoresponse characteristics and demonstrates a promising approach for the development of flexible and highly efficient UV-C devices suitable for large-scale fixable applications.
ACS APPLIED MATERIALS & INTERFACES
(2023)
Article
Chemistry, Multidisciplinary
Kai-Hung Huang, Nicolas M. Morato, Yunfei Feng, R. Graham Cooks
Summary: Late-stage diversification of drug molecules is facilitated by reaction screening using high-throughput experimentation. In this study, a rapid method for functionalizing bioactive molecules based on accelerated reactions in microdroplets is presented. Using this method, an opioid agonist and an antagonist were diversified and characterized by tandem mass spectrometry after screening over 500 reactions.
ANGEWANDTE CHEMIE-INTERNATIONAL EDITION
(2023)
Article
Physics, Atomic, Molecular & Chemical
Eric T. Dziekonski, Thomas C. Sams, Lucas J. Szalwinski, L. Edwin Gonzalez, R. Graham Cooks
Summary: Two-dimensional tandem mass spectrometry (2D-MS/MS) is employed to characterize each sample in an array by creating ion populations from complex mixtures using desorption electrospray ionization. Automated high-throughput examination of each sample in the array is achieved through integrated movement of the sample array and automated data acquisition. Position control is accomplished using an Arduino microprocessor, a RAMPS control board, two stepper motors, and a custom MATLAB graphical user interface. Data processing improvements are made to enhance visual discrimination of peaks from the background in local regions of the 2D spectrum.
INTERNATIONAL JOURNAL OF MASS SPECTROMETRY
(2023)
Article
Chemistry, Multidisciplinary
R. Graham Cooks, Yunfei Feng, Kai-Hung Huang, Nicolas M. Morato, Lingqi Qiu
Summary: The article argues that mass spectrometry (MS) can be used sequentially for the three key steps in drug discovery: reaction screening, synthesis scale-up, and bioactivity assessment. The chosen ionization method, desorption electrospray ionization (DESI), is both an analytical technique and a procedure for small-scale synthesis. DESI is highly compatible with automation, allowing for high throughput in both synthesis and analysis.
ISRAEL JOURNAL OF CHEMISTRY
(2023)
Review
Chemistry, Analytical
Jyotirmoy Ghosh, R. Graham Cooks
Summary: Mass spectrometry (MS), a century-old analytical technique, is now being used as a preparative method. Electrospray deposition (ESD) of charged droplets generated by electrospray ionization (ESI) is an efficient way to form nanomaterials, including catalysts. By using mass-analyzed ions and performing ion soft landing (SL), higher chemical specificity in surface modification can be achieved, although this vacuum-based method is slow due to low ion currents. MS-based synthesis by ESD or SL provides advantages over traditional approaches, allowing control over material properties and surface patterning without the need for additives or reducing agents.
TRAC-TRENDS IN ANALYTICAL CHEMISTRY
(2023)
Review
Chemistry, Multidisciplinary
Nicolas M. Morato, R. Graham Cooks
Summary: Mass spectrometry (MS) is widely used in the chemical sciences for various applications such as monitoring reaction products, identifying disease biomarkers, and measuring thermodynamic parameters. Electrospray ionization (ESI) is a commonly used method to ionize polar compounds from solution. Desorption electrospray ionization (DESI) is a technique that directly generates ions from objects in the ambient environment. The simplicity and wide applicability of DESI revolutionized the analysis of complex materials for their organic components, particularly for in situ applications.
ACCOUNTS OF CHEMICAL RESEARCH
(2023)
Article
Chemistry, Multidisciplinary
Lingqi Qiu, Mousumi Saha, Stefan Kraft, Eric T. Dziekonski, Christopher J. Welch, Yumin Dai, Andreas Kaerner, R. Graham Cooks
Summary: This study employs a rapid tandem mass-spectrometry method for determining water content in complex organic solutions, with a focus on trace-water analysis. Water is captured using a charge-labeled molecular probe, which selectively binds to the strongly electrophilic aldehyde site. This method allows for quantitative determinations over a wide concentration range with high accuracy and short analysis times.
ANGEWANDTE CHEMIE-INTERNATIONAL EDITION
(2023)
Article
Physics, Atomic, Molecular & Chemical
Eric T. Dziekonski, Gregory S. Eakins, R. Graham Cooks
Summary: In this study, an Arduino Uno microcontroller is used to control several electrical/electromechanical switches and the timing of all experimental subsystems in response to the instrument trigger output and a user selected operating mode. By calibrating and measuring the RF amplitude control signal in 1D mode, it is possible to calculate the applied RF amplitude in 2D mode, thereby allowing the user to determine relevant quadrupole operating parameters for a particular sample.
INTERNATIONAL JOURNAL OF MASS SPECTROMETRY
(2023)
Article
Nanoscience & Nanotechnology
Norah Alwadai, Zohoor Alharbi, Fatimah Alreshidi, Somak Mitra, Bin Xin, Hadeel Alamoudi, Kishor Upadhyaya, Mohamed N. Hedhili, Iman S. Roqan
Summary: In this work, a facile fabrication process for a high-responsivity solar-blind self-powered UV-C photodetector based on a p-n WBGS heterojunction structure is demonstrated. The heterojunction structures based on p-type MnO QDs and n-type Sn-doped beta-Ga2O3 microflakes show excellent solar-blind UV-C photoresponse characteristics. The XPS analysis confirms the good band alignment between p-type MnO QDs and n-type beta-Ga2O3 microflakes with a type-II heterojunction.
ACS APPLIED MATERIALS & INTERFACES
(2023)
Article
Chemistry, Analytical
Sangeeta Pandey, Yanyang Hu, Peter L. Anderson, Jennifer J. Kiser, R. Graham Cooks
Summary: We validate the concept of point-of-care assessment of long-term alcohol consumption by measuring phosphatidylethanol in blood/dried blood spots using nano-electrospray ionization and MS/MS with a miniature mass spectrometer. The levels of "abstinence", "moderate", and "chronic" consumption can be rapidly distinguished for both sample types, and quantitative analysis is achieved with blood samples (LoQ-100 ng mL(-1)).
Article
Chemistry, Multidisciplinary
Dhaifallah Almalawi, Sergei Lopatin, Paul R. Edwards, Bin Xin, Ram C. Subedi, Mohammed A. Najmi, Fatimah Alreshidi, Alessandro Genovese, Daisuke Iida, Nimer Wehbe, Boon S. Ooi, Kazuhiro Ohkawa, Robert W. Martin, Iman S. Roqan
Summary: In this study, a catalyst-free single-step growth strategy is explored to grow high-quality self-assembled single-crystal vertical GaN nanowires (NWs) on a wide range of substrates using pulsed laser deposition. The obtained NWs show single-crystalline nature and high optical quality. The growth is initiated by an in situ polycrystalline layer and then transforms into single-crystalline NW nucleation.
Article
Physics, Atomic, Molecular & Chemical
Daniel D. Vallejo, Joseph L. Corstvet, Facundo M. Fernandez
Summary: Electrospray ionization (ESI) is a popular method for generating ions in mass spectrometry (MS). The use of triboelectric nanogenerators as power sources for ESI shows promise in improving the analytical capabilities. This review highlights the fundamentals of ESI driven by DC power supplies, the contrasting qualities to triboelectric nanogenerator power supplies, and its applications in forensics, metabolomics, and protein structure analysis.
INTERNATIONAL JOURNAL OF MASS SPECTROMETRY
(2024)
Article
Physics, Atomic, Molecular & Chemical
Florian Kluibenschedl, Anna Ploner, Christina Meisenbichler, Robert Konrat, Thomas Mueller
Summary: Mass spectrometry imaging (MSI) is a powerful analytical technique for localizing chemicals on surfaces. A new interactive approach, called interactive mass spectrometry imaging (IMSI), has been developed using a pen-like ionization interface connected to a mass spectrometer. This approach allows for real-time tracking of the pen's motion on a surface to obtain chemical data. The IMSI method was successfully tested on inkjet-printed letters and mouse brain tissue samples.
INTERNATIONAL JOURNAL OF MASS SPECTROMETRY
(2024)
Article
Physics, Atomic, Molecular & Chemical
Shubhangee S. Gaikwad, Saurabh D. Kalkate, Amruta A. Bankar, Amol S. Bansode
Summary: A stable high-performance thin layer chromatographic technique was developed and validated for estimating the content of Paracetamol and Prochlorperazine. The method was validated according to the International Conference on Harmonization requirements. The study also investigated the degradation products of the drugs.
INTERNATIONAL JOURNAL OF MASS SPECTROMETRY
(2024)
Article
Physics, Atomic, Molecular & Chemical
Ioan Marginean
Summary: In this study, a coherent classification of electrospray axial regimes is provided based on non-linear fluid dynamics. This classification includes periodic, transient/chaotic, and stationary regimes, and emphasizes the importance of spray current measurements and electrospray characteristic curves in diagnosing the operation and transitions between these regimes. The effect of the electrospray operating regime on the mass spectrometer signal is also summarized.
INTERNATIONAL JOURNAL OF MASS SPECTROMETRY
(2024)
Article
Physics, Atomic, Molecular & Chemical
Le Thao Anh Nguyen, Chris J. Bowen, Laura Burchill, Spencer J. Williams, Richard A. J. O'Hair
Summary: D-Cysteinolic acid (D-CA) is an important metabolite in the biosulfur cycle, while a structural isomer, (R)-3-amino-2-hydroxypropanesulfonate ((R)-AHPS), is less common. Through mass spectrometry and density-functional theory, this study reveals the fragmentation reactions of these two isomers and methods to distinguish them.
INTERNATIONAL JOURNAL OF MASS SPECTROMETRY
(2024)
Article
Physics, Atomic, Molecular & Chemical
Frank J. Wensink, Deepak Pradeep, P. B. Armentrout, Joost M. Bakker
Summary: Methane and cyclopropane were reacted with Ru+ ions, and the resulting products were identified and characterized using mass spectrometry, IR action spectroscopy, and density functional theory calculations.
INTERNATIONAL JOURNAL OF MASS SPECTROMETRY
(2024)
