Article
Chemistry, Analytical
Karl Kristjan Kaup, Lauri Toom, Laura Truu, Sten Miller, Marju Puurand, Kersti Tepp, Tuuli Kaambre, Indrek Reile
Summary: In this study, a combination of established pure shift NMR and artifact suppression techniques was used to record P-31 pure shift NMR spectra without extending measurement times or causing line broadening. This approach successfully resolved overlapping multiplets of homonuclear coupled phosphorus nuclei, demonstrating its potential for phosphometabolomics analysis.
Article
Chemistry, Multidisciplinary
Jan H. Overbeck, Jennifer Vogele, Felix Nussbaumer, Elke Duchardt-Ferner, Christoph Kreutz, Jens Wohnert, Remco Sprangers
Summary: The synthetic neomycin-sensing riboswitch interacts with neomycin, ribostamycin, and paromomycin. However, only neomycin can efficiently repress translation initiation due to differences in ligand:riboswitch dynamics. Five complementary fluorine-based NMR methods were used to accurately quantify dynamics in the riboswitch complexes and identified four structurally different states. These findings highlight the potential of F-19 NMR methods in characterizing complex exchange processes.
ANGEWANDTE CHEMIE-INTERNATIONAL EDITION
(2023)
Article
Education & Educational Research
Shuntaro Aoki, Yayoi Shikama, Kiyotaka Yasui, Yoko Moroi, Nobuo Sakamoto, Hiroki Suenaga, Zunyi Tang, Megumi Yasuda, Yasuko Chiba, Maham Stanyon, Koji Otani
Summary: Self-efficacy of medical students is greatest following a simulated interview with a simulated patient and subsequent feedback, highlighting the importance of feedback in improving their self-efficacy.
BMC MEDICAL EDUCATION
(2022)
Article
Chemistry, Analytical
Victor Gustavo Kelis Cardoso, Guilherme Post Sabin, Leandro Wang Hantao
Summary: In this study, rapid evaporative ionization mass spectrometry was used to analyze 32 different beers, successfully discriminating brands and types with high accuracy. This provides an efficient analytical method for quality control in the beer industry.
ANALYTICAL METHODS
(2022)
Article
Electrochemistry
Ryeo Yun Hwang, Oc Hee Han
Summary: Understanding the electrochemical reaction mechanisms is crucial for enhancing the performance of energy conversion and storage systems. In this study, we developed an in situ real-time 2H flow NMR spectroscopy method to analyze the electrochemical reactions in a direct methanol fuel cell. By using deuterium-enriched methanol as fuel, we were able to accurately identify and quantify the chemical components in the anode and cathode exhausts, including gaseous products like CO2. This method has the potential to be applied in studying other liquid-flowing chemical reaction systems and can pave the way for advanced material design.
ELECTROCHEMISTRY COMMUNICATIONS
(2023)
Article
Chemistry, Multidisciplinary
Sergey Korchak, Anil P. Jagtap, Stefan Gloeggler
Summary: This study demonstrates the real-time monitoring of enzymatic reactions at lower magnetic fields through signal enhancement via hyperpolarization, paving the way for portable and affordable NMR systems in biological studies with potential for medical diagnostics.
Article
Robotics
Dulanga Weerakoon, Vigneshwaran Subbaraju, Tuan Tran, Archan Misra
Summary: The article introduces the challenge of executing multi-modal referring instruction comprehension models on embedded devices and proposes the COSM2IC framework to address this challenge by assessing instructional complexity with multiple sensor inputs and dynamically switching between models to reduce computational resources. The importance of embodied Human-Robot Interaction.
IEEE ROBOTICS AND AUTOMATION LETTERS
(2022)
Article
Chemistry, Analytical
Francesco Radica, Giancarlo Della Ventura, Luca Malfatti, Mariangela Cestelli Guidi, Annalisa D'Arco, Antonio Grilli, Augusto Marcelli, Plinio Innocenzi
Summary: Exposure to styrene is a major concern in the fibreglass processing industry due to its carcinogenic properties. An improved and portable method based on FTIR spectroscopy has been introduced for analyzing toxic gaseous substances in working sites down to a concentration below 4 ppm, providing accurate quantitative information even when various VOCs are present in a mixture.
Article
Chemistry, Multidisciplinary
Maria T. Heilmann, Ricardo G. Simoes, Carlos E. S. Bernardes, Yen Ramisch, Ralf Bienert, Matthias Roellig, Franziska Emmerling, Manuel E. Minas da Piedade
Summary: The study investigated the evaporative crystallization of simvastatin from different solvents and found that different solvents led to different crystallization behaviors. The research also observed a temperature decrease during the evaporation process, which was correlated with solvent volatility.
CRYSTAL GROWTH & DESIGN
(2021)
Article
Chemistry, Physical
Clayton J. Dahlman, Rhys M. Kennard, Piotr Paluch, Naveen R. Venkatesan, Michael L. Chabinyc, G. N. Manjunatha Reddy
Summary: Layered hybrid organic-inorganic perovskites, such as the lead halide Ruddlesden-Popper (RP) series, exhibit tunable optoelectronic properties due to dynamic interactions between the ionic perovskite substructure and organic spacer cations. Solid-state NMR spectroscopy was used to characterize the static and dynamic structures of linear alkylammonium and aromatic spacers in lead iodide RP phases, revealing different site-specific rigidity trends for short and long spacers. The study highlights the interplay between spacer interactions with lead iodide octahedra and van der Waals forces in contributing to a variety of site-specific dynamics and structural distortions at intermediate time scales.
CHEMISTRY OF MATERIALS
(2021)
Article
Chemistry, Multidisciplinary
Ana L. Cardoso, Susana M. M. Lopes, Carla Grosso, Marta Pineiro, Americo Lemos, Teresa M. V. D. Pinho e Melo
Summary: This experiment involves the one-pot regio- and stereoselective synthesis of dipyrromethane and bis(indolyl)methane through consecutive reactions of nitrosoalkenes with pyrrole or indole. Students will have the opportunity to explore alternative reaction pathways by using electrophilic conjugated nitrosoalkenes, and they will learn about purification techniques, compound purity analysis, and structural analysis methods in organic chemistry.
JOURNAL OF CHEMICAL EDUCATION
(2021)
Article
Polymer Science
Daniel M. Gruber, Mark S. Ferris, Gary Zabow
Summary: Here, a new method is presented for accurate in-situ monitoring of hydrogel swelling in real-time using single-sided nuclear magnetic resonance (NMR) profiling. The method reduces experimenter bias and uncertainty intrinsic to common weighing and caliper methods. NMR profiling additionally provides dynamic swelling rates over time, without needing to touch or modify the sample.
Article
Chemistry, Analytical
Aline J. M. da Costa, Matheus S. Kronka, Paulo J. M. Cordeiro-Junior, Guilherme V. Fortunato, Alexsandro J. dos Santos, Marcos R. V. Lanza
Summary: The study revealed that different EAOPs in the treatment of TBH in synthetic wastewaters showed varying degrees of efficiency, with the highest rates of mineralization achieved through AO-H2O2/UVC and PEF processes. Furthermore, the degradation kinetics of TBH in real urban wastewater was found to be significantly lower compared to synthetic medium, indicating the impact of inorganic ions and natural organic matter on the efficiency of the electrochemical system.
JOURNAL OF ELECTROANALYTICAL CHEMISTRY
(2021)
Article
Engineering, Chemical
Roel J. T. Kleijwegt, Sven Y. Doruiter, Wyatt Winkenwerder, John van der Schaaf
Summary: This study introduces a novel method to determine kinetic parameters of quaternary ammonium salts reactions through linear flow ramp and in-line Proton Nuclear Magnetic Resonance (H-1 NMR) analytics. The results show that methanol is the most suitable solvent for the reaction, and the proposed method has potential for efficient production and product separation.
CHEMICAL ENGINEERING RESEARCH & DESIGN
(2021)
Article
Medicine, Research & Experimental
Camille Doyen, Eric Larquet, Pierre-Damien Coureux, Oriane Frances, Frederic Herman, Serge Sable, Jean-Pierre Burnouf, Christina Sizun, Ewen Lescop
Summary: This study utilized NMR spectroscopy to investigate peptide drugs in liposomal delivery systems, characterizing their structural, dynamic, and self-association properties, as well as interactions with liposomes. By studying liposome compositions and preparation methods, and using NMR to characterize membrane fluidity and thermotropic phase transitions, the localization and quantification of peptides within liposomes was achieved.
MOLECULAR PHARMACEUTICS
(2021)
Article
Chemistry, Multidisciplinary
Zoe L. Sinclair, Nicola L. Bell, Jessica. R. R. Bame, De-Liang Long, Leroy Cronin
Summary: Polyoxopalladates (POPs) are a class of self-assembling palladium-oxide clusters that have different sizes, shapes, and compositions. The largest compound in this family, {Pd-84}(Ac), is an ideal molecule for exploring supramolecular behavior in aqueous media. Through molecular visualization and nuclear magnetic resonance studies, it has been found that {Pd-84}(Ac) forms a 1:7 host-guest complex with benzyl viologen (BV2+) in aqueous solution.
ANGEWANDTE CHEMIE-INTERNATIONAL EDITION
(2023)
Article
Chemistry, Multidisciplinary
Daniel J. Kowalski, Catriona M. MacGregor, De-Liang Long, Nicola L. Bell, Leroy Cronin
Summary: Library generation experiments are important in chemistry for discovering new materials, methods, and models, but generating high quality libraries is challenging. This study demonstrates the automation of library generation workflows using coordination chemistry and automated hardware. Directed exploration and diversity analysis of a process space was achieved, leading to unexpected discoveries of new complexes. The engineering of serendipity through the appearance of unexpected ligands highlights the potential of this approach.
JOURNAL OF THE AMERICAN CHEMICAL SOCIETY
(2023)
Article
Chemistry, Inorganic & Nuclear
Zhan-Guo Jiang, Hui-Min Zeng, Xiangyu Zhang, Yuan Tan, You-Zhao Lan, Yu Wang, De-Liang Long, Leroy Cronin, Cai-Hong Zhan
Summary: By replacing the H2O ligands with polyoxometalate (POM) [H2W12O40](6-) {W12O40} pro-ligands, a novel nano porous 2D network {[Cu-2(OAc)(4)](2)(W12O40)}(n) was synthesized. The compound exhibited high efficiency as a homogeneous catalyst in the homo-coupling of terminal alkynes under mild conditions and low amounts. In situ DRIFTS results revealed the changes of alkyne substances during the catalytic process, while XPS results showed electron transfer from {W12O40} to Cu(ii) to promote the C-H activation step. A synergistic Cu(ii)-POM catalytic mechanism was proposed.
INORGANIC CHEMISTRY FRONTIERS
(2023)
Letter
Chemistry, Physical
Yibin Jiang, Abhishek Sharma, Leroy Cronin
Summary: The discrete-dipole approximation (DDA) is widely used for studying the spectral properties of plasmonic nanostructures. However, its high computational cost limits its application in static geometries and makes it impractical for investigating spectral properties during structural transformations. In this study, we developed an efficient method called rank-one decomposition accelerated DDA (RD-DDA) to simulate spectra of dynamically evolving structures. The RD-DDA method can be used to directly investigate the optical properties of nanostructural transformations defined by atomic- or continuum-scale processes, which is crucial for understanding the growth mechanisms of nanoparticles and optimizing their optical properties.
JOURNAL OF PHYSICAL CHEMISTRY LETTERS
(2023)
Article
Multidisciplinary Sciences
S. Hessam M. Mehr, Dario Caramelli, Leroy Cronin
Summary: Interpreting chemistry experiment outcomes is slow and biased, limiting data collection and progress in the field. A digital Oracle using probability demonstrated its ability to rediscover historically significant reactions and provide a quantitative criterion for discovery using expert chemists' intuition. This paradigm validates and formalizes the experience and intuition of expert chemists, improving the interpretation of high-dimensional data.
PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA
(2023)
Article
Chemistry, Multidisciplinary
Marcileia Zanatta, Eduardo Garcia-Verdugo, Victor Sans
Summary: This article presents an economically efficient method for direct air capture and conversion of CO2 into cyclic carbonates using commercially available basic ionic liquids, without the need for expensive catalysts or sorbents, and under mild reaction conditions.
ACS SUSTAINABLE CHEMISTRY & ENGINEERING
(2023)
Article
Multidisciplinary Sciences
Abhishek Sharma, Daniel Czegel, Michael Lachmann, Christopher P. Kempes, Sara I. Walker, Leroy Cronin
Summary: Scientists propose assembly theory (AT) as a framework that connects physics and biology. In AT, objects are redefined and measured by their possible formation histories. This theory provides a unified language for explaining selection, evolution, and novelty generation.
Article
Chemistry, Multidisciplinary
Daniel Salley, J. Sebastiain Manzano, Philip J. Kitson, Leroy Cronin
Summary: Before utilizing big data methods such as machine learning and AI in chemistry, it is crucial to establish an affordable and universal digitization standard. This can be achieved through the development of automated platforms and standardized hardware and software modules, enabling exploration in various fields of chemistry. These platforms can be categorized into discovery systems, synthesis and manufacturing systems, formulation discovery platforms, and materials discovery systems. The convergence of these platforms through shared technology and a unique programming language is essential for reliable synthesis, experiment design, collaboration, and verification of literature findings.
ACS CENTRAL SCIENCE
(2023)
Article
Chemistry, Multidisciplinary
Sara Miralles-Comins, Marcileia Zanatta, Andres F. Gualdron-Reyes, Jhonatan Rodriguez-Pereira, Ivan Mora-Sero, Victor Sans
Summary: Halide perovskite nanocrystals (PNCs) are potential visible-light photocatalysts due to their high absorption coefficient, tolerance to defects, and tunable band structure. However, their sensitivity to humidity, light, heat, and water limits their application in solar driven photocatalytic processes. In this study, PNCs were embedded in polymeric ionic liquids (PILs@PS) to fabricate stable composites for the photodegradation of organic dyes.
Article
Materials Science, Multidisciplinary
Hsin Wang, J. Sebastian Manzano, Philip J. Kitson, Margaret Mullin, Chang-Gen Lin, Igor I. Slowing, Leroy Cronin
Summary: Nanomaterials exhibit unique properties that can be tailored based on their morphology and composition. To overcome the limitations of existing synthesis methods, a digital synthesis method is developed to capture and document the entire synthesis process, making it more accessible and reproducible. This method utilizes chemical description language and three single reactors to automate the synthesis of various nanomaterials, enabling researchers from different fields to easily access and reproduce these materials.
Article
Chemistry, Multidisciplinary
Tingting Zhao, Nicola L. Bell, Greig Chisholm, Balamurugan Kandasamy, De-Liang Long, Leroy Cronin
Summary: In order to meet the increasing energy density demands of battery technology, the development of electrolytes with high electron storage capacity is crucial. Polyoxometalate (POM) clusters have the potential to act as electron storage electrolytes for flow batteries. However, little is known about the factors influencing the storage ability of these clusters, hindering their rational design. This study investigates large POM clusters and identifies key structural and speciation factors influencing their improved storage ability over previously reported clusters.
ENERGY & ENVIRONMENTAL SCIENCE
(2023)
Article
Chemistry, Multidisciplinary
Daniel J. Kowalski, Catriona M. MacGregor, De-Liang Long, Nicola L. Bell, Leroy Cronin
Summary: Library generation experiments are crucial in chemistry for discovering new materials, methods, and models. This study demonstrates the automation of workflows using coordination chemistry for library generation. Validation of key synthetic operations, generation of focused libraries in chemical and process space, and development of a new workflow for prospecting library formation were conducted. The study showcases the directed exploration of process space and the engineering of serendipity for discovering unexpected compounds.
JOURNAL OF THE AMERICAN CHEMICAL SOCIETY
(2023)
Article
Chemistry, Multidisciplinary
Przemyslaw Frei, Philip J. Kitson, Alexander X. Jones, Leroy Cronin
Summary: Performing chemical transformations in a standard way is important for accessibility to high value reagents. This study presents a new concept in reactionware design using 3D printing, allowing the generation of high value compounds. By treating integrated reactor sequences as modular, different synthetic pathways can be selected.
Article
Electrochemistry
Kristine Laws, Marcus Tze-Kiat Ng, Abhishek Sharma, Yibin Jiang, Alexander J. S. Hammer, Leroy Cronin
Summary: This study developed a closed-loop robotic platform driven by a probabilistic algorithm for synthesis and electrochemical characterization. It successfully explored the redox behavior of different polyoxometalates (POMs) precursors and identified 24 complex solutions with significantly different redox activity.
Article
Multidisciplinary Sciences
Abhishek Sharma, Daniel Czegel, Michael Lachmann, Christopher P. Kempes, Sara I. Walker, Leroy Cronin
Summary: Scientists have struggled to reconcile biological evolution with the laws of physics. To understand the emergence of diverse forms without a design blueprint, a new framework called assembly theory (AT) has been proposed. AT redefines the concept of an object and incorporates selection and novelty generation into the physics of complex objects. It provides a powerful interface between physics and biology, revealing new aspects of physics at the chemical scale.
Article
Chemistry, Multidisciplinary
Alexander M. Prophet, Kritanjan Polley, Gary J. Van Berkel, David T. Limmer, Kevin R. Wilson
Summary: The oxidation kinetics of iodide by ozone at the air-water interface is studied in single microdroplets. Molecular simulations and kinetic modeling are used to understand the underlying multiphase mechanism.
Article
Chemistry, Multidisciplinary
Rong Zhang, Jiajing Lan, Fei Wang, Shumei Chen, Jian Zhang
Summary: By utilizing 1,1'-ferrocene dicarboxylic acid as a chelating and surface protection ligand, we have synthesized multi-nuclear indium oxide clusters with varying nuclear sizes, including heptanuclear and thirteen-nuclear clusters. These clusters possess labile coordination sites, allowing for structural modification and self-assembly, resulting in the formation of various cluster structures.
Article
Chemistry, Multidisciplinary
Hui Wang, Hui Liu, Mingsen Wang, Jiaheng Hou, Yongjun Li, Yuancheng Wang, Yingjie Zhao
Summary: Two supramolecular complexes were prepared using CBs and M1, and their single-crystal structures were analyzed by SCXRD. The unexpected 1:2 self-assembly structure between M1 and CB[8] was discovered for the first time. These complexes exhibit unique photophysical properties and provide valuable information about the structure and photophysical properties of supramolecular complexes.
Article
Chemistry, Multidisciplinary
Chang-Hee Lee, Sookil Park, Sanggil Kim, Ji Young Hyun, Hyun Soo Lee, Injae Shin
Summary: The epidermal growth factor receptor (EGFR) is a cell-surface glycoprotein involved in cell proliferation and tumor development. This study used a fluorescently labeled EGFR to investigate its time-dependent endocytosis in live cells and found that appended glycans affect EGFR internalization. Additionally, the study detected sialic acid residues attached to EGFR on the live cell surface using FRET-based imaging. This research provides valuable insights into the cellular functions of EGFR.
Article
Chemistry, Multidisciplinary
Subhankar Sahu, Lokesh Kumar, Sumita Das, Dipti Gupta, Ruchi Anand
Summary: This study proposes a strategy that combines organic electronics with biosensor scaffolds to create a compact device for monitoring environmental aromatic pollution. By coupling biosensing protein MopR with an organic electrochemical transistor (OECT), a sensor module capable of efficient detection of phenol was designed. Exclusive phenol detection with minimal loss of sensitivity could be achieved in complex pollutant mixtures and real environmental samples.
Review
Chemistry, Multidisciplinary
Changseok Lee, Hyung-Joon Kang, Sungwoo Hong
Summary: The formation of C-N bonds through hydroamination reactions catalyzed by nickel hydrides has been a topic of recent interest. This approach offers a way to efficiently transform a variety of alkene and alkyne substrates into compounds enriched with C-N bonds. The review provides a concise overview of the underlying reaction mechanisms and aims to stimulate further progress in NiH-catalytic techniques and catalyst design.
Article
Chemistry, Multidisciplinary
Yueci Wu, Lu-Lu Sun, Hai-Hao Han, Xiao-Peng He, Weiguo Cao, Tony D. James
Summary: Drug-induced liver injury (DILI) is a common cause of acute liver failure in the USA and Europe, but most cases can be recovered or prevented by discontinuing the offending drug. Recent research has found that peroxynitrite (ONOO-) can be used as a potential indicator for early diagnosis of DILI, and there is an urgent need to establish a method to detect and track peroxynitrite in DILI cases. In this study, a FRET-based nano fluorescent probe CD-N-I was developed, which showed high selectivity and sensitivity in detecting peroxynitrite. The probe successfully detected exogenous peroxynitrite in live cells and endogenous peroxynitrite in APAP-induced liver injury of HepG2 cells.
Article
Chemistry, Multidisciplinary
Dmitry L. Lipilin, Mikhail O. Zubkov, Mikhail D. Kosobokov, Alexander D. Dilman
Summary: This article describes a direct photocatalytic method for the thiolation of unprotected acids, which was previously challenging. By using a thionocarbonate reagent with an N-O bond, the efficient conversion of carboxylic acids to thiols is achieved.
Article
Chemistry, Multidisciplinary
Jason Malenfant, Lucille Kuster, Yohann Gagne, Kouassi Signo, Maxime Denis, Sylvain Canesi, Mathieu Frenette
Summary: Raman microscopy can reveal compound-specific vibrational fingerprints without sample preparation. The combination of efficient theoretical calculations and a user-friendly software can accurately predict peak positions and provide match scores to assist with structure determination.
Article
Chemistry, Multidisciplinary
Jayoh A. Hernandez, Paul S. Micus, Sean Alec Lois Sunga, Luca Mazzei, Stefano Ciurli, Gabriele Meloni
Summary: Essential trace metals play crucial roles in the survival and virulence of bacterial pathogens. Helicobacter pylori requires nickel for colonization and persistence in the stomach, and NixA is an essential nickel transporter in this process. This study characterizes the selectivity and electrogenic nature of NixA-mediated nickel transport.
Article
Chemistry, Multidisciplinary
Tarali Devi, Kuheli Dutta, Jennifer Deutscher, Stefan Mebs, Uwe Kuhlmann, Michael Haumann, Beatrice Cula, Holger Dau, Peter Hildebrandt, Kallol Ray
Summary: This study emphasizes the importance of subtle electronic changes and secondary interactions in the stability of biologically relevant metal-dioxygen intermediates. It also shows that the role of the chloride ligand in stabilizing the Fe-III-(OOBu)-Bu-t moiety can extend to other anions, including the thiolate ligand.
Article
Chemistry, Multidisciplinary
Jacqueline R. Santhouse, Jeremy M. G. Leung, Lillian T. Chong, W. Seth Horne
Summary: By studying the folding kinetics and mechanism of the BdpA sequence, researchers found that altering the backbone connectivity can affect protein folding. This suggests that protein mimetic chains have a significant degree of plasticity in transitioning between unfolded and folded states.
Article
Chemistry, Multidisciplinary
Divanshu Gupta, Ralf Einholz, Holger F. Bettinger
Summary: This study presents the first direct spectroscopic evidence of a cyclic seven-membered iminoborane. Compared to linear amino-iminoboranes, this cyclic iminoborane exhibits weakened bond strength and lower Lewis acidity value. The study suggests that the reduced ring strain of cyclic iminoborane prevents nitrogen fixation but allows facile (2 + 2) cycloaddition reaction with C2H4.
Article
Chemistry, Multidisciplinary
Renny Mathew, Aniruddha Mazumder, Praveen Kumar, Julie Matula, Sharmarke Mohamed, Petr Brazda, Mahesh Hariharan, Brijith Thomas
Summary: This study reveals the packing arrangement of partially disordered nitro-perylenediimide (NO2-PDI) using a synergistic approach that combines 3D ED, ssNMR, and DFT techniques. By overcoming these challenges, this methodology opens up new avenues for material characterization, driving exciting advancements in the field.
