Article
Chemistry, Multidisciplinary
Dylan H. Ross, Joon-Yong Lee, Aivett Bilbao, Daniel J. Orton, Josie G. Eder, Meagan C. Burnet, Brooke L. Deatherage Kaiser, Jennifer E. Kyle, Xueyun Zheng
Summary: A Python tool called LipidOz was developed for the automated determination of lipid double bond positions from complex LC-OzID-IMS-MS data, using a combination of traditional automation and deep learning approaches. The development of this tool provides practical application for lipidomics research.
COMMUNICATIONS CHEMISTRY
(2023)
Review
Chemistry, Analytical
Thamina Acter, Nizam Uddin, Eunji Cho, Eleanor Riches, Pierre Giustie, Carlos Afonso, Sunghwan Kim
Summary: Understanding the chemical composition and characteristics of petroleum requires molecular-level characterization and structural identification. Mass spectrometry techniques, especially ultrahigh-resolution mass spectrometry and its coupling with other complementary tools, are important analytical methods. Ion mobility coupled with high-resolution mass spectrometry has proven to be valuable in structural characterization of petroleum samples. This review provides instructive examples and future perspectives of the application of ion mobility mass spectrometry in petroleum analysis.
TRAC-TRENDS IN ANALYTICAL CHEMISTRY
(2022)
Article
Chemistry, Physical
P. W. Stokes, S. P. Foster, M. J. E. Casey, D. G. Cocks, O. Gonzalez-Magana, J. de Urquijo, G. Garcia, M. J. Brunger, R. D. White
Summary: Experimental and theoretical cross sections for electron transport in THFA were reviewed and a complete set was proposed, which was refined using a neural network model to solve the inverse swarm problem. Discrepancies between simulation and experiment were addressed, resulting in a set of electron-THFA cross sections that showed higher consistency with experimental measurements. Additionally, electron transport coefficients in pure THFA were calculated across a range of reduced electric fields.
JOURNAL OF CHEMICAL PHYSICS
(2021)
Article
Chemistry, Physical
Ziqi Guo, Prabudhya Roy Chowdhury, Zherui Han, Yixuan Sun, Dudong Feng, Guang Lin, Xiulin Ruan
Summary: Researchers have developed a machine learning approach that accurately predicts phonon scattering rates and thermal conductivity with experimental and first principles accuracy. This method overcomes the complexity and high computational cost associated with phonon scattering calculations, and enables large-scale thermal transport informatics.
NPJ COMPUTATIONAL MATERIALS
(2023)
Article
Materials Science, Multidisciplinary
R. Li, E. Lee, T. Luo
Summary: This study demonstrates the use of physics-informed neural networks to efficiently solve phonon Boltzmann transport equation for multiscale thermal transport problems. By minimizing residuals and including geometric parameters as input, the proposed method shows superiority in efficiency and accuracy compared to existing numerical solvers, offering promising applications in electronic device thermal design.
MATERIALS TODAY PHYSICS
(2021)
Article
Engineering, Electrical & Electronic
Qi Li, XiaoHui Lin, Chibin Zhang, Qianhuang Chen, Tianyang Shao, Yan Xing
Summary: In this study, a damage profile evolution model based on the Boltzmann transport equation was developed for silicon micromachining using the focused helium ion beam. The research investigated the influence of ion beam energy and dose on the evolution of amorphous damage profiles in silicon substrates. The model's computational efficiency was not limited by the number of particles, which addressed a common shortcoming of Monte Carlo and molecular dynamics methods.
SENSORS AND ACTUATORS A-PHYSICAL
(2021)
Article
Chemistry, Multidisciplinary
Karen E. Butler, Yoshihiko Takinami, Adam Rainczuk, Erin S. Baker, Blaine R. Roberts
Summary: Native mass spectrometry combined with IMS-MS technology can be used to study the tertiary and quaternary structure of proteins, validate other structural determination methods, and provide more comprehensive structural information.
FRONTIERS IN CHEMISTRY
(2021)
Review
Chemistry, Analytical
Daniel G. Delafield, Gaoyuan Lu, Cameron J. Kaminsky, Lingjun Li
Summary: Mass spectrometry-based biomolecular analyses have become popular in research settings. Gas phase ion separation techniques provide a fourth dimension of analysis, enabling rapid characterization and high throughput profiling. This review highlights the latest developments and applications of high-end ion-mobility enabled instruments and their advantages for biomolecular research.
TRAC-TRENDS IN ANALYTICAL CHEMISTRY
(2022)
Article
Chemistry, Multidisciplinary
David S. Roberts, Morgan Mann, Jake A. Melby, Eli J. Larson, Yanlong Zhu, Allan R. Brasier, Song Jin, Ying Ge
Summary: Researchers have successfully elucidated the complete structure of newly discovered O-glycans on the S protein regional-binding domain (SR-BD) of the SARS-CoV-2 virus through a hybrid mass spectrometry approach. This method can provide insights into the interactions between the virus and host cells, laying a foundation for understanding the functional roles of O-glycans in SARS-CoV-2 and other glycoproteins.
JOURNAL OF THE AMERICAN CHEMICAL SOCIETY
(2021)
Article
Biochemical Research Methods
Christian Ieritano, Daniel Rickert, Joshua Featherstone, John F. Honek, J. Larry Campbell, J. C. Yves Le Blanc, Bradley B. Schneider, W. Scott Hopkins
Summary: The study demonstrates that adding solvent vapor to DMS can stabilize protonated peptides, reduce collision-induced fragmentation, and lower temperatures. Additionally, the solvation propensity of solvents aids in stabilizing charge density.
JOURNAL OF THE AMERICAN SOCIETY FOR MASS SPECTROMETRY
(2021)
Article
Biochemistry & Molecular Biology
Wojciech Fabianowski, Miroslaw Maziejuk, Monika Szyposzynska, Monika Wisnik-Sawka
Summary: The article presents a technique of differential ion mobility spectrometry (DMS) for the detection and identification of volatile organic compounds (VOCs) from various categories. It analyzes the possibility of mixture identification using only the DMS spectrometer and provides several examples. The article also discusses the analysis of different compounds, their mechanisms of fragmentation, influence on effective ion temperature, and high electric field intensity.
Article
Materials Science, Multidisciplinary
Raveena Gupta, Chandan Bera
Summary: This study provides a deep insight into the scattering mechanisms controlling the thermoelectric performance of monolayer and bilayer WS2, revealing that intervalley scattering is a critical factor impacting the electrical transport properties, while defect scattering significantly contributes to phonon scattering.
Article
Mechanics
Baojie Zhu, Yifei Guan, Jian Wu
Summary: Two commonly used discrete velocity models, LDVM and FDVM, are investigated in an electroconvection system. The analytical results show that LDVM can substitute FDVM in certain conditions with a substantial saving in computational costs and a small sacrifice in accuracy.
Article
Chemistry, Multidisciplinary
Emeline Hanozin, Benoit Mignolet, Jonathan Martens, Giel Berden, Damien Sluysmans, Anne-Sophie Duwez, J. Fraser Stoddart, Gauthier Eppe, Jos Oomens, Edwin De Pauw, Denis Morsa
Summary: The text discusses the use of non-dissociative electron transfer as a reductive stimulus in the gas phase to study the conformational transitions of a donor-acceptor oligorotaxane foldamer. By comparing collision cross section distributions and infrared absorption bands of closed-shell and radical molecular ions, the study sheds light on their formation energetics and changes in intramolecular organization as the foldamer becomes more compact, suggesting the emergence of radical-pairing interactions.
ANGEWANDTE CHEMIE-INTERNATIONAL EDITION
(2021)
Article
Thermodynamics
Chuang Zhang, Songze Chen, Zhaoli Guo
Summary: Heat conduction in solid materials can exhibit fluid dynamics behavior when normal scattering dominates phonon transport, leading to the prediction of heat vortices with frequency-independent relaxation time in the hydrodynamic regime. This phenomenon can also appear in other regimes such as the ballistic regime, with differences in vortex sizes and critical values observed. The study provides insights into the wider window of heat vortices in different regimes and their characteristics in different material structures.
INTERNATIONAL JOURNAL OF HEAT AND MASS TRANSFER
(2021)
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)
