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
Chemistry, Multidisciplinary
Sara M. A. Pinto, Ana R. R. Ferreira, Daniela S. S. Teixeira, Sandra C. C. Nunes, Ana L. M. Batista de Carvalho, Joseany M. S. Almeida, Zoltan Garda, Agnes Pallier, Alberto A. C. C. Pais, Christopher M. A. Brett, Eva Toth, Maria P. M. Marques, Mariette M. M. Pereira, Carlos F. G. C. Geraldes
Summary: A new fluorinated manganese porphyrin, (Mn-TPP-p-CF3), is capable of providing dual H-1 relaxivity and F-19 NMR response to redox changes based on the Mn(III)/Mn(II) equilibrium. The properties of H-1 relaxometry and F-19 NMR make it suitable for the detection of differential redox MRI. The physical-chemical characterization shows that the Mn(III)-F distance is well tailored to allow for adequate paramagnetic effect on F-19 T-1 and T-2 relaxation times.
CHEMISTRY-A EUROPEAN JOURNAL
(2023)
Article
Chemistry, Multidisciplinary
Ya-Ting Chen, Bin Li, Xia-Yan Li, Jia-Liang Chen, Chao-Yu Cui, Kaifeng Hu, Xun-Cheng Su
Summary: A robust method using 1D F-19 NMR has been established to identify and quantify amino acids close to physiological conditions, showing great potential in metabolomics and biochemical analysis. Each F-19-derivatized amino acid has a characteristic chemical-shift profile that can be readily identified in mixtures or biofluids, such as fetal bovine serum and cell lysates.
CHEMICAL COMMUNICATIONS
(2021)
Article
Chemistry, Multidisciplinary
Bridget Tang, Katie Chong, Arthur J. J. Ragauskas, Robert Evans
Summary: Pyrolysis bio-oils, derived from lignocellulosic biomass pyrolysis, have potential as widely-used fuels. These oils have complex chemical compositions containing hundreds to thousands oxygen-containing compounds with diverse physical properties, chemical structures, and concentrations. Knowledge of bio-oil composition is essential for optimizing pyrolysis processes and subsequent fuel upgrading. This study successfully used benchtop nuclear magnetic resonance (NMR) spectrometers to analyze pyrolysis oils, showing comparable results to titrations for total carbonyl content. The benchtop NMR spectrometer also detected important spectral features and quantified different carbonyl groups without the need for cryogens, making NMR analysis of pyrolysis oils more accessible to various users.
Article
Chemistry, Physical
Fenfen Zhang, Wenbin Shen, Ming Yang
Summary: An accurate, simple and reproducible FNMR-F-19 method was developed and successfully applied to the determination of ticagrelor, showing no significant difference compared to the H-1 NMR method.
JOURNAL OF MOLECULAR STRUCTURE
(2021)
Article
Chemistry, Analytical
Jean Rouillon, Caroline Arnoux, Cyrille Monnereau
Summary: This study introduces a new method for determining the absolute photoinduced radical generation efficiency via NMR monitoring, relying on a radical scavenger probe with a nitroxide moiety and a trifluoromethyl group. The method showed good agreement with literature values, proving its robustness, and highlighted its potential for quantitative determination of photoinduced radical generation efficiency.
ANALYTICAL CHEMISTRY
(2021)
Article
Chemistry, Analytical
Qiao Lin, Chunwang Meng, Jie Liu, Fei Liu, Qinmei Zhou, Juan Liu, Cheng Peng, Liang Xiong
Summary: With the development of NMR spectrometers and probes, 2D qNMR technology has become increasingly accessible for quantitation of complex mixtures. However, the need for a long relaxation recovery time makes it difficult for 2D qNMR to achieve high quantitative accuracy and data acquisition efficiency. By using relaxation optimization and nonuniform sampling, we successfully established an optimized 2D qNMR strategy for accurate quantitation of diester-type C-19-diterpenoid alkaloids.
ANALYTICAL CHEMISTRY
(2023)
Article
Chemistry, Analytical
Daniel H. Lysak, William W. Wolff, Ronald Soong, Wolfgang Bermel, Eriks Kupce, Amy Jenne, Rajshree Ghosh Biswas, Daniel Lane, Genevieve Gasmi-Seabrook, Andre Simpson
Summary: Many important biological components contain nitrogen. However, N-15 nuclei are rarely used in NMR-based metabolite assignment due to their low abundance and the lack of comprehensive databases. In this study, a broadband N-15-edited H-1-C-13 HSQC NMR experiment was developed to identify nitrogen-containing metabolites based on their C-13, H-1, and N-15 chemical shifts.
ANALYTICAL CHEMISTRY
(2023)
Article
Medicine, Research & Experimental
Manreet Kaur, Vanessa Yardley, Ke Wang, Jinit Masania, Adolfo Botana, Randolph R. J. Arroo, Mingzhong Li
Summary: The study aims to explore the formulation of ART cocrystals as oral dosage forms to enhance bioavailability, with results showing significant increase in solubility. PVP-VA was identified as the most effective crystallization inhibitor among a set of polymers, providing crucial information for formulation development. Experiments on the dissolution performance and bioavailability of ART cocrystals with excipients offered valuable insights into their effects.
MOLECULAR PHARMACEUTICS
(2021)
Article
Chemistry, Organic
Marshall J. J. Smith, Emma L. L. Gates, Goran Widmalm, Ralph W. W. Adams, Gareth A. A. Morris, Mathias Nilsson
Summary: Human milk oligosaccharides are bioactive molecules that have diverse effects on infant development. NMR provides important structural information about these oligosaccharides, but signal overlap in the spectra makes this information difficult to obtain. This study demonstrates the benefits of combining pure shift methods with the CASPER computational approach for resonance assignment in oligosaccharides.
ORGANIC & BIOMOLECULAR CHEMISTRY
(2023)
Article
Multidisciplinary Sciences
Moritz Becker, Yen-Tse Cheng, Achim Voigt, Ajmal Chenakkara, Mengjia He, Soeren Lehmkuhl, Mazin Jouda, Jan G. Korvink
Summary: The rapid development of drugs requires high-throughput screening technology. NMR can benefit from parallel detection, but technical obstacles hinder its progress. In this study, we propose a method to rapidly calibrate parallel detectors by using a separate shim system for each detector and utilizing deep learning to handle overlapping non-orthogonal shim fields. Additionally, we report the smallest NMR stripline detectors to date, based on an origami technique, which facilitates further increasing the number of detection sites within the magnet bore.
SCIENTIFIC REPORTS
(2023)
Article
Chemistry, Applied
Cristian A. Fuentes, Mecit Halil Oztop, Macarena Rojas-Rioseco, Martin Bravo, Aylin Ozguer Goksu, Marena Manley, Rosario del P. Castillo
Summary: This study analyzed commercial brown sugars and sugar beet extracts using H-1 NMR spectroscopy and found that this preprocessing strategy could effectively differentiate sugars from different sources. By applying a segmented analysis via MCR-ALS, the selectivity of H-1 NMR spectroscopy for sugar source differentiation was improved.
Article
Environmental Sciences
Harsheema Ottappilakkil, Anitha Ottoor, Suryaa Manoharan, Murugesapandian Balasubramanian, Ekambaram Perumal
Summary: Fluoride contamination in drinking water is a major global concern, with India and China being the most affected countries. Long-term exposure to fluoride concentrations above 1.5 ppm can cause fluorosis, a condition without effective cure or treatment. Adsorption with plant compounds is an effective method for fluoride removal. This study investigates the interaction between phytochemicals and fluoride through spectroscopy and emission techniques, highlighting the potential of phytochemicals as binding agents to reduce fluoride's bioavailability.
ENVIRONMENTAL SCIENCE AND POLLUTION RESEARCH
(2023)
Article
Environmental Sciences
Harsheema Ottappilakkil, Anitha Ottoor, Suryaa Manoharan, Murugesapandian Balasubramanian, Ekambaram Perumal
Summary: Fluoride contamination in drinking water is a global concern, especially in India and China. Long-term exposure to high concentrations of fluoride can lead to fluorosis, for which there is currently no effective treatment. This study explores the binding properties of phytochemicals with fluoride, and suggests that phytochemicals can effectively reduce the bioavailability of fluoride.
ENVIRONMENTAL SCIENCE AND POLLUTION RESEARCH
(2023)
Article
Chemistry, Multidisciplinary
Xiangjie Luo, Bilun Kang, Xiaoqin Chi, Hui Xiong, Dongxia Chen, Yifan Fan, Lingxuan Li, Limin Chen, Ao Li, Jinhao Gao, Hongyu Lin
Summary: Simultaneous detection of multiple biomarkers in complex environments is critical for in-depth exploration of different biological processes. This study reports a strategy of F-19 barcoding, which takes advantage of F-19's high magnetic resonance sensitivity and multiplex capacity, achieving concurrent assessment of different biomarkers in mouse samples.
ANGEWANDTE CHEMIE-INTERNATIONAL EDITION
(2022)
Article
Polymer Science
Yuanzhang Jiang, Xuyi Wang, Yanting Han, Dakai Gong, Yingchun Gu, Lin Tan
Summary: In this study, FeCl3 and poly(acrylic acid) (PAA) were doped into waterborne polyurethanes (WPUs) to create multifunctional materials with self-healing and antimicrobial properties. WPU/Fe/PAA-5.5, containing 5.5 wt % PAA, exhibited excellent mechanical properties, strong self-healing capabilities, and an impressive antimicrobial rate of over 90%. These supramolecular films were also highly recyclable through hot-pressing.
Article
Polymer Science
Longyu Tian, Min Wang, Guangming Liao, Baoliang Liu, Sujuan Zhang, Yucheng Sun, Zhen Meng, Jintao Zhang, Zaijun Lu
Summary: Two kinds of benzoxazine monomers were synthesized and used to prepare polybenzoxazine anion exchange membranes (AEMs) with quaternary ammonium functionalization. The LQPBZ AEM exhibited better ion conductivity and alkaline stability.
Article
Polymer Science
Claire A. Lemarchand
Summary: This study investigates the shock behavior of three different polymers through molecular dynamics simulations. The results reveal specificities in the shock behavior of polymers, including deviations from the linear relation between shock velocity and particle velocity, as well as differences in shear stress relaxation behind the shock front. It is found that the deviation of the Hugoniot locus is related to the change in the relative contribution of bonding and non-bonding potential energies, while polymers with higher glass transition temperatures exhibit slower shear stress relaxation.
Article
Polymer Science
Zengquan Liu, Xiaochun Yin, He Zhang, Shuo Gao, Qinglin Kuang, Yanhong Feng
Summary: A powder solid-state extension (PSSE) technology was proposed to address the high melt viscosity issue of UHMWPE. By uniaxial extension and sintering in the solid state, a highly self-reinforced material was prepared. X-ray diffraction and scattering techniques were used to study the structural evolution during the PSSE process, and a solid-phase induced transformation model was established.
Article
Polymer Science
Zhike Li, Anyu Luo, Rui Zhou, Xin Li, Haiyan Li
Summary: A novel high temperature resistance IL@SiO2 nanocapsules were successfully prepared and their friction and wear properties in PA6 composites were studied. The addition of IL@SiO2 nanocapsules reduced the friction coefficient and wear rate without affecting the mechanical properties of PA6. The synergy between the IL core and SiO2 wall in the nanocapsules improved the self-lubricating performance of the PA6 composites.
Article
Polymer Science
Xin Liu, Xuhong Guo, Qi Liao
Summary: In this study, an algorithm for accurately estimating viscosity is developed using molecular dynamics simulations and the Green-Kubo formula. This algorithm can be applied to complex systems with long correlations, such as macromolecular and biological simulation systems.
Article
Polymer Science
Hao Pu, Yun-Lei Hou, Jing -Zhou Chen, Dong -Lin Zhao
Summary: The use of modified graphene improves the interfacial adherence of carbon fibers to epoxy resin, resulting in enhanced interfacial and bending properties of CF and matrix in CF/EP composites, as well as increased interlaminar shear strength and flexural strength.
Article
Polymer Science
Wei-Chung Ke, Jin-Wei Lin, Manohar Reddy Busireddy, Yueh-Hsing Lee, Jiun-Tai Chen, Chain-Shu Hsu
Summary: This study introduces a crosslinkable monomer, TAIC, to synthesize three crosslinked polyimide films, which exhibit improved thermal, mechanical, and dielectric properties. The introduction of TAIC enhances the tensile strength, reduces the dielectric constant and dielectric loss, and decreases the coefficient of thermal expansion of the polyimide films.
Article
Polymer Science
Alex Kwasi Kumi, Ruiling Fan, Ye Chen, Yumei Zhang
Summary: The difference in leaching of amylopectin from cellulose/amylopectin/1-butyl-3-methylimidazolium chloride ([Bmim][Cl]) blends during regeneration in water and aqueous ethanol has been studied. Molecular dynamics simulations showed that the dissolution and regeneration mechanisms of amylopectin in [Bmim][Cl] are similar to cellulose in ionic liquids. Water regeneration leads to weak electrostatic interactions, resulting in high leaching of amylopectin. In contrast, ethanol-water interactions enhance electrostatic interactions among amylopectin chains, limiting amylopectin leaching in aqueous ethanol.
Article
Polymer Science
Xi Zeng, Junwei Zhou, Junbiao Peng, Chunsheng Zhang, Danling Wang, Yihu Song, Qiang Zheng
Summary: This study utilizes an oligomer deep eutectic solvent (DES) based on polyethylene glycol to regulate the vulcanization kinetics of rubber. The results show that the DES can accelerate vulcanization at low temperatures without affecting the crosslinking density and Mullins effect.
Article
Polymer Science
Qianqian Yue, Yongfei Peng, Xingjian Liu, Aihua He, Huarong Nie
Summary: The addition of metal deactivators can effectively suppress the aging of TBIR, prolong its lifespan, and have no negative effects on its physical and processing properties. These research findings are of great importance for improving the stability and aging resistance of polymers.
Article
Polymer Science
J. Gomez-Caturla, J. Ivorra-Martinez, R. Tejada-Oliveros, V Moreno, D. Garcia-Garcia, R. Balart
Summary: This work focuses on the development of environmentally friendly PLA formulations by using different esters derived from geraniol as plasticizers. The results show that these esters have good compatibility with PLA, and they can effectively enhance the elongation and plasticity of PLA, reduce its glass transition temperature, and slightly improve its water absorption capabilities.
Article
Polymer Science
Dandan Li, Zhaohui Lu, Zhao Ke, Ke Xu, Fengna Dai, Youhai Yu, Guangtao Qian, Chunhai Chen
Summary: In this study, cross-linked PI aerogel membranes with low dielectric constant and high moisture resistance were prepared by co-polymerization and scraping coating technology. The incorporation of fluorinated blocks and benzimidazole ring structures resulted in novel PI aerogel membranes with fascinating dielectric properties and outstanding moisture resistance.
Article
Polymer Science
Zhaoyang Chu, Qing Zhang, Haihua Luo, Han Zhou, Fapei Zhang, Wei Chen, Wenhua Zhang
Summary: Multi-physical fields solution processing strategy is a universal and facile method for preparing various conjugated polymer films and high-performance devices. In this study, we employed a combined microfluidic flow and ultrasonication strategy (FU) for processing CP solutions, and found a pronounced synergetic effect in promoting the pre-ordering of chains in solution. The conformation order and anisotropy of the solution were revealed through various characterizations. A non-classical nucleation model for polymer crystallization in non-equilibrium solution processing was confirmed. The roles of microfluidic flow and ultrasonication in chain aggregation and crystallization were addressed through multi-physical simulations. Compared to pristine solutions, the FU strategy showed improved solution anisotropy and crystallization kinetics, resulting in higher crystallinity in films and increased mobilities in OFET devices. The FU processing strategy provides a universal approach for regulating chain conformation and aggregation in conjugated polymer solutions.