Article
Chemistry, Multidisciplinary
Kapil Upadhyaya, Yagya P. Subedi, David Crich
Summary: The study shows that the involvement of distal esters in glycosylation reactions is unfavorable due to the ground state conformation of the ester, which is stereoelectronically impossible. Methylation of the secondary ester to a more labile tertiary ester removes this barrier and makes participation more favorable. However, minor changes in selectivity suggest that distal group participation is not a major stereodirecting factor, even in the tertiary system.
ANGEWANDTE CHEMIE-INTERNATIONAL EDITION
(2021)
Article
Geosciences, Multidisciplinary
Yi-Ling Cheng, Ruijie Zhang, Louis Tisinger, Salvatore Cali, Zhou Yu, Hua Yun Chen, An Li
Summary: In this study, the analysis of microplastics in sediment using laser direct infrared imaging was performed. The results showed a significant amount of microplastic particles in the sediment samples, mainly as fragments, and non-plastic micro-sized particles were also identified. The study also discussed the challenges and uncertainties associated with this technique.
Article
Chemistry, Multidisciplinary
Valeria Comite, Andrea Bergomi, Chiara Andrea Lombardi, Mattia Borelli, Paola Fermo
Summary: Salt crystallization is a dangerous form of degradation for frescoes, leading to cracking, flaking, and detachment of the pictorial layer. Characterization of soluble salts through chemical analysis can determine the condition of the artifact and guide restoration and/or conservation strategies. A study on the frescoes by Saturnino Gatti in the church of San Panfilo in Villagrande di Tornimparte conducted the first-ever characterization of soluble salts and degradation phenomena. Chemical characterizations using ion chromatography and infrared spectroscopy revealed the presence of efflorescence consisting of newly formed gypsum, carbonate, and sodium chloride. Capillary rise and infiltration were identified as the main sources of soluble salts. This information is crucial for future restoration or conservation operations.
APPLIED SCIENCES-BASEL
(2023)
Article
Chemistry, Physical
Yanyan Zhang, Jilin Tang, Zhigang Ni, Yao Zhao, Feifei Jia, Qun Luo, Lanqun Mao, Zihua Zhu, Fuyi Wang
Summary: The chemisorption of an electrolyte species on electrode surfaces affects electrochemical reactions, with the residence and manner of cations in the double layer playing a crucial role in influencing reaction dynamics.
JOURNAL OF PHYSICAL CHEMISTRY LETTERS
(2021)
Article
Chemistry, Physical
Uros Prah, Matej Sadl, Alvar Torello, Pierre Lheritier, Veronika Kovacova, Hana Ursic, Emmanuel Defay
Summary: Reliable and accurate characterization of the electrocaloric effect is necessary to understand material properties. A new approach using infrared imaging is proposed to capture the adiabatic electrocaloric effect in ceramic films. The results obtained with this method are validated and compared with other direct and indirect approaches.
Review
Chemistry, Organic
Pedro Merino, Ignacio Delso, Sandra Pereira, Sara Orta, Manuel Pedron, Tomas Tejero
Summary: Glycosyl cations play a crucial role in certain glycosylation reactions, and a combination of computational studies and experimental data is needed to describe this mechanism accurately. Recent topological and dynamic studies provide insights into the possible presence of ion pairs during certain glycosylation reactions.
ORGANIC & BIOMOLECULAR CHEMISTRY
(2021)
Article
Biochemical Research Methods
K. Srivastava, N. D. Boyle, G. T. Flaman, B. Ramaswami, A. van den Berg, W. van der Stam, I. J. Burgess, M. Odijk
Summary: Determining kinetic reaction parameters is crucial in chemical reaction engineering. Existing methods lack sufficient spatiotemporal resolution. This study demonstrates the use of a custom-designed single-bounce ATR-integrated microfluidic reactor, along with synchrotron IR radiation, to achieve in situ monitoring of chemical reactions with high spatiotemporal resolution.
Article
Chemistry, Physical
Marija Cvetnic, Robert Splajt, Edi Topic, Mirta Rubcic, Nikola Bregovic
Summary: This paper reports on the first direct thermodynamic study of chemical reactions between solid reactants using isothermal calorimetry. Three different types of reactions were investigated, and the results were compared with those obtained via solution calorimetry to confirm the reliability of the method. This work is important for gaining a deeper understanding of the factors governing solid-state processes.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS
(2023)
Article
Chemistry, Physical
Oskar Asvany, Sven Thorwirth, Philipp C. C. Schmid, Thomas Salomon, Stephan Schlemmer
Summary: The ro-vibrational and pure rotational spectra of the linear ion HC3O+ were studied using a novel action spectroscopic technique named leak-out spectroscopy (LOS). A total of 45 ro-vibrational transitions within the fundamental band of the ν(1) C-H stretching mode were measured. Surprisingly, two hot bands were detected despite the cryogenic operation temperature. A new double-resonance rotational measurement scheme was established based on the LOS method. In addition, a pulsed laser system was employed to record a low resolution vibrational spectrum.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS
(2023)
Article
Biochemical Research Methods
Quinn T. Whiting, Keith F. O'Connor, Phillip M. Potter, Souhail R. Al-Abed
Summary: This study demonstrates a high-throughput approach using laser direct infrared (LDIR) spectroscopy to detect and characterize microplastics (MPs) in surface water samples. The method allows for quantification of MPs based on shape, size, and polymer type, and utilizes infrared analysis for polymer identification. The simplicity and automation of LDIR make it an attractive option for large-scale, high-throughput analysis of MPs.
ANALYTICAL AND BIOANALYTICAL CHEMISTRY
(2022)
Article
Chemistry, Multidisciplinary
Jona Merx, Kas J. Houthuijs, Hidde Elferink, Eva Witlox, Jasmin Mecinovic, Jos Oomens, Jonathan Martens, Thomas J. Boltje, Floris P. J. T. Rutjes
Summary: This study characterized cyclic N-acyliminium ions in the gas phase through collision induced dissociation tandem mass spectrometry and infrared ion spectroscopy, providing valuable insights into their conformations through comparison of DFT calculated spectra with experimentally observed IR spectra.
CHEMISTRY-A EUROPEAN JOURNAL
(2022)
Article
Chemistry, Multidisciplinary
Arghya Chakraborty, Thomas Brumme, Sonja Schmahl, Hendrik Weiske, Carsten Baldauf, Knut R. Asmis
Summary: Despite longstanding interest in the mechanism of salt dissolution in aqueous media, a molecular level understanding remains incomplete. Cryogenic ion trap vibrational action spectroscopy combined with electronic structure calculations has provided a detailed picture of how anion polarizability influences the competition among ion-ion, ion-water, and water-water interactions in a gas phase model system. With increasing water molecules, the formation of solvent-shared ion pairs and structural assignment become possible after considering anharmonic effects, highlighting the significance of large amplitude motion of water molecules at cryogenic temperatures.
Article
Chemistry, Physical
Mari Honkanen, Mika Huuhtanen, Marja Karkkainen, Tomi Kanerva, Kimmo Lahtonen, Ari Valiheikki, Kauko Kallinen, Riitta L. Keiski, Minnamari Vippola
Summary: Simultaneous sulfur+phosphorus poisoning on platinum-based diesel oxidation catalyst significantly affects catalyst activity by blocking adsorption sites for sulfur species on alumina and leading to sulfur mainly adsorbing on cerium oxides, while remaining with and near platinum particles to block active sites.
JOURNAL OF CATALYSIS
(2021)
Article
Chemistry, Analytical
Arghya Banerjee, Abhiram Gokhale, Renuka Bankar, Viswanthram Palanivel, Akanksha Salkar, Harley Robinson, Jayanthi S. Shastri, Sachee Agrawal, Gunter Hartel, Michelle M. Hill, Sanjeeva Srivastava
Summary: This study demonstrates the potential of attenuated total reflectance Fourier-transform infrared (ATR-FTIR) spectroscopy as a rapid, low-cost COVID-19 severity triage tool to facilitate COVID-19 patient management during an outbreak. By incorporating ATR-FTIR spectra into clinical parameters, the classification accuracy of COVID-19 disease severity was significantly improved, showing promise for future applications in hospital settings.
ANALYTICAL CHEMISTRY
(2021)
Article
Spectroscopy
Jordana Dias Santos, Priscila F. Pinto, Howell G. M. Edwards, Luiz F. Cappa de Oliveira
Summary: Vibrational spectroscopic techniques, such as Raman and infrared spectroscopy, have been increasingly utilized in the analytical studies of hair structures, showing efficiency in analyzing the permeation of cosmetic treatments into the hair fiber. These techniques demonstrated the internal characteristics of the fiber and the diffusion of different cosmetics, proving to be valuable tools for studying cosmetic permeation into the hair fiber and analyzing its external and internal structure.
SPECTROCHIMICA ACTA PART A-MOLECULAR AND BIOMOLECULAR SPECTROSCOPY
(2022)
Article
Endocrinology & Metabolism
Tessa M. A. Peters, Jona Merx, Pieter C. Kooijman, Marek Noga, Siebolt de Boer, Loes A. van Gemert, Guido Salden, Udo F. H. Engelke, Dirk J. Lefeber, Rianne E. van Outersterp, Giel Berden, Thomas J. Boltje, Rafael Artuch, Leticia Pias-Peleteiro, Angeles Garcia-Cazorla, Ivo Baric, Beat Thoeny, Jos Oomens, Jonathan Martens, Ron A. Wevers, Marcel M. Verbeek, Karlien L. M. Coene, Michel A. A. P. Willemsen
Summary: Using next-generation metabolic screening, we identified new biomarkers for improved diagnosis and pathophysiological understanding of glucose transporter type 1 deficiency syndrome (GLUT1DS).
JOURNAL OF INHERITED METABOLIC DISEASE
(2023)
Article
Chemistry, Analytical
Rianne E. van Outersterp, Pieter C. Kooijman, Jona Merx, Udo F. H. Engelke, Nematollah Omidikia, Mei-Lan H. Tonneijck, Kas J. Houthuijs, Giel Berden, Tessa M. A. Peters, Dirk J. Lefeber, Michel A. A. P. Willemsen, Jasmin Mecinovic, Jeroen J. Jansen, Karlien L. M. Coene, Ron A. Wevers, Thomas J. Boltje, Jos Oomens, Jonathan Martens
Summary: The room-temperature infrared spectra of ion-complexed saccharides recorded in the far-infrared wavelength range can distinguish isomeric saccharides and have high diagnostic value. This approach, combined with liquid chromatography, can identify saccharide biomarkers in complex sample matrices.
ANALYTICAL CHEMISTRY
(2023)
Article
Chemistry, Analytical
Kas J. Houthuijs, Giel Berden, Udo F. H. Engelke, Vasuk Gautam, David S. Wishart, Ron A. Wevers, Jonathan Martens, Jos Oomens
Summary: Infrared ion spectroscopy (IRIS) is increasingly used as an analytical tool for small-molecule identification in conjunction with mass spectrometry (MS). However, directly translating an IR spectrum to a molecular structure remains challenging due to the lack of reference libraries. To solve this issue, an in silico library of vibrational spectra of common MS adducts of over 4500 compounds has been introduced. This library can be queried with experimental IR spectra, enabling accurate identification of metabolites.
ANALYTICAL CHEMISTRY
(2023)
Article
Physics, Atomic, Molecular & Chemical
Yining Jiang, Jean-Xavier Bardaud, Nouha Ayadi, Marc Lecouvey, Chantal Houee-Levin, Giel Berden, Jos Oomens, Debora Scuderi
Summary: The oxidation of single amino acids proline and glutamic acid, as well as Met-containing model peptides, by OH radicals produced by g-radiolysis was studied using tandem mass spectrometry and infrared multiple-photon dissociation spectroscopy. The thioether group of methionine was identified as a common target of OH free radicals, leading to the formation of a S+ radical cation. The final fate of these radicals is still unknown, but the final stable products of oxidation were identified as mostly methionine sulfoxide.
INTERNATIONAL JOURNAL OF MASS SPECTROMETRY
(2023)
Article
Agriculture, Multidisciplinary
Davide Corinti, Lucretia Rotari, Maria Elisa Crestoni, Simonetta Fornarini, Jos Oomens, Giel Berden, Aura Tintaru, Barbara Chiavarino
Summary: In this study, mass spectrometry and spectroscopic techniques were used to analyze naringenin (Nar) and its structural isomer, naringenin chalcone (ChNar). It was found that they have slight structural differences and can be distinguished by specific vibrational features in the infrared spectra.
JOURNAL OF AGRICULTURAL AND FOOD CHEMISTRY
(2023)
Article
Chemistry, Physical
Brandon C. Stevenson, Giel Berden, Jonathan Martens, Jos Oomens, P. B. Armentrout
Summary: Infrared multiple photon dissociation (IRMPD) action spectroscopy was used to evaluate the complexes formed between the aromatic amino acids phenylalanine (Phe), tyrosine (Tyr), and tryptophan (Trp) and cationized ZnCl+ and CdCl+. The results showed that the dominant binding motif for MCl+(Phe) and MCl+(Tyr) is a tridentate structure, where the metal atom coordinates with the backbone amino nitrogen and carbonyl oxygen, as well as the aryl ring. For the ZnCl+(Trp) system, the experimental spectrum indicated a similar binding motif with the zinc atom coordinating with the backbone nitrogen and carbonyl oxygen and either the pyrrole ring or the benzene ring of the indole side chain.
JOURNAL OF PHYSICAL CHEMISTRY A
(2023)
Article
Chemistry, Physical
Yining Jiang, Carine Clavaguera, Suvasthika Indrajith, Chantal Houee-Levin, Giel Berden, Jos Oomens, Debora Scuderi
Summary: This study characterizes the OH*-induced oxidation products of DNA nucleosides and nucleotides using CID-MS2 and IRMPD spectroscopy. The addition of one oxygen atom on the nucleobase moiety is observed by CID-MS2. The gas-phase geometries of the oxidation products are investigated using IRMPD spectroscopy and quantum-chemical calculations. Additionally, IRMPD spectroscopy is employed for the first time to provide direct structural information on oxidative lesions in DNA model systems.
Article
Chemistry, Inorganic & Nuclear
Jing Su, Yu Gong, Enrique R. Batista, Ana F. Lucena, Leonor Maria, Joaquim Marcalo, Michael J. Van Stipdonk, Giel Berden, Jonathan Martens, Jos Oomens, John K. Gibson, Ping Yang
Summary: This study reports a series of actinyl complexes with a N,S-donor redox-active ligand, which can stabilize different oxidation states of radioactive elements. These complexes are isolated and characterized in the gas phase, and high-level electronic structure studies are conducted. These findings are critical for separation science towards sustainable nuclear energy.
INORGANIC CHEMISTRY
(2023)
Article
Chemistry, Physical
Musleh Uddin Munshi, Giel Berden, Jos Oomens
Summary: In this study, we utilized fingerprint infrared multiple-photon dissociation spectra to investigate the monohydrated coordination complex of cobalt(II) and the macrocycle 1,4,7,10,13-pentaoxacyclopentadecane (or 15-crown-5). The metal-ligand complexes were generated through electrospray ionization and their IR action spectra were recorded using a quadrupole ion trap mass spectrometer with the free-electron laser FELIX. By comparing the obtained spectral data with computed vibrational spectra, we determined the electronic structure and chelation motif. We found that the gas-phase complex adopts a quartet spin state and the chelation geometry is pseudo-octahedral.
JOURNAL OF PHYSICAL CHEMISTRY A
(2023)
Article
Chemistry, Multidisciplinary
Rianne E. E. van Outersterp, Jonathan Martens, Giel Berden, Arnaud Lubin, Filip Cuyckens, Jos Oomens
Summary: The identification of biotransformation products of drug compounds is crucial for drug development. Liquid chromatography-mass spectrometry (LC-MS) has become the preferred method for metabolite profiling due to its high sensitivity and selectivity. However, determining the full molecular structure of the detected metabolites, including the exact biotransformation site, remains challenging using MS alone.
Article
Agriculture, Multidisciplinary
Matthias J. A. Vink, John J. Schermer, Jonathan Martens, Wybren Jan Buma, Giel Berden, Jos Oomens
Summary: Agricultural activities at lower temperatures lead to reduced plant growth and lower yields. The use of photomolecular heater agrochemicals can boost yields under these conditions, but the degradation caused by UV radiation needs to be examined.
ACS AGRICULTURAL SCIENCE & TECHNOLOGY
(2023)
Article
Chemistry, Physical
Bruno Martinez-Haya, Juan Ramon Aviles-Moreno, Francisco Gamez, Jonathan Martens, Jos Oomens, Giel Berden
Summary: Proton and hydrogen-bonded networks are crucial for understanding structural and charge transfer processes in supramolecular materials. The study of proton dynamics in 3-hydroxyglutaric acid provides insights into correlated proton dynamics and vibrational signatures.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS
(2023)
