Article
Agriculture, Multidisciplinary
Adrian Pirnau, Ioana Feher, Costel Sarbu, Ariana Raluca Hategan, Francois Guyon, Dana Alina Magdas
Summary: This study aims to establish a new and innovative approach to differentiate alcoholic beverages, such as wines and fruit distillates, and increase the discrimination rate of the developed models. The combination of H-1-NMR spectroscopy and an appropriate statistical approach proved to be an effective tool for the differentiation of alcoholic beverages.
JOURNAL OF THE SCIENCE OF FOOD AND AGRICULTURE
(2023)
Review
Instruments & Instrumentation
Qing Xiong, Yizhou Li, Kailai Xu, Pengchi Deng, Xiandeng Hou
Summary: This article presents an overview of alcoholic beverages discrimination and the author's experimental research on identifying bland Chinese liquors. By using H-1-NMR and C-13-NMR combined with multivariate statistical analysis, the research successfully discriminated different aroma types of Chinese liquors. The results revealed that C-13-NMR showed more significant separation and better prediction performance, making it a more effective tool for identification.
APPLIED SPECTROSCOPY REVIEWS
(2023)
Article
Energy & Fuels
Babak Aghel, Mahmoud Maleki, Sasan Sahraie, Ehsan Heidaryan
Summary: The study investigated the use of different alcoholic mixtures as solvents for CO2 absorption in a microreactor, finding that alcoholic solvents reduced energy consumption during CO2 desorption, with the most effective mixture being monoethanolamine + methanol.
Article
Chemistry, Analytical
Bin Yuan, Zhiming Zhou, Bin Jiang, Ghulam Mustafa Kamal, Xu Zhang, Conggang Li, Xin Zhou, Maili Liu
Summary: CORDY is a novel approach for NMR spectroscopy that utilizes concentration order to separate and quantify components in complex samples, by utilizing prior information of chemical shift distribution and line shape characteristics to shrink the solution space, it generates a pseudo-two-dimensional spectrum. The combination of CORDY and DOSY (CORDY-DOSY) has been found to be more efficient in resolving molecules with similar concentrations or self-diffusion coefficients.
ANALYTICAL CHEMISTRY
(2021)
Article
Biochemistry & Molecular Biology
Yingying Yang, Jingyu Xu, Yue Kong, Jinghui Zhou, Xing Wang
Summary: A novel binary solvent system consisting of alcohols and dichloromethane was developed for efficiently dissolving various types of lignin. Adjusting the volume ratio of alcohol and dichloromethane significantly affected the solubility of lignin. The solvent can dissolve lignin due to the solvation of the hydrophobic skeleton by dichloromethane and the solvation of hydrophilic groups by alcohols, promoting the dissolution of lignin. The proposed solvent is simple, efficient, versatile, and flexible, with broad application prospects.
INTERNATIONAL JOURNAL OF BIOLOGICAL MACROMOLECULES
(2023)
Article
Chemistry, Physical
Mwadham M. Kabandaa, Indra Bahadur
Summary: In this theoretical study, the preferred geometry arrangement of the cation/anion units in the [EMIM][DCA] ionic liquid and its interaction with a water co-solvent molecule were investigated for the first time. DFT and MP2 methods were used for comparison. The results showed that the cation/anion units in the ionic liquid are mainly stabilized by a combination of hydrogen bonding and dispersion interactions.
JOURNAL OF MOLECULAR LIQUIDS
(2023)
Article
Chemistry, Physical
Xinzi Zhou, Haiyun Hou, Junru Wang, Luohong Zhang, Haojun Shi, Yijun Lan, Yanping Du, Jing Yang, Chang Liu
Summary: A detailed investigation was conducted on binary mixtures containing 1-alkylimidazole, revealing that the mixing process is a spontaneous enthalpy-driven process with stronger attractive interactions than in pure liquids, primarily through hydrogen bonding interactions.
JOURNAL OF MOLECULAR LIQUIDS
(2021)
Article
Biochemistry & Molecular Biology
Tatsuya Matsunaga, Ryotaro Okabe, Yoshitaka Ishii
Summary: The SLAP solvent suppression scheme, utilizing adiabatic inversion pulses in H-1-detected multidimensional solid-state NMR, demonstrated significantly improved solvent suppression performance compared to the traditional scheme MISSISSIPPI, with a decrease in average RF power by 2/3.
JOURNAL OF BIOMOLECULAR NMR
(2021)
Article
Chemistry, Multidisciplinary
Naoki Saito, Yuko Kitamaki, Toshihide Ihara
Summary: Chloroethylene has been regulated in Japan since 2017 due to its presence in soil leachate and groundwater, requiring accurate determination of its concentration for drinking water safety. A quantitative H-1 nuclear magnetic resonance (H-1-qNMR) method was developed to measure chloroethylene concentration in a standard solution in CD3OD, resulting in an accurate determination of 117.7 +/- 1.4 mg kg(-1).
ENVIRONMENTAL CHEMISTRY LETTERS
(2021)
Article
Chemistry, Analytical
Yu Tang, J. Brent Friesen, Dejan S. Nikolic, David C. Lankin, James B. McAlpine, Shao-Nong Chen, Guido F. Pauli
Summary: The off-line combination of CCS and qHNMR allows for the systematic dissection and gravimetric quantification of a chemically complex Rhodiola rosea crude extract, providing accurate discrimination of various metabolite classes. This approach resolves challenges with baselines in NMR and UHPLC analyses, allowing for precise quantitation of metabolites. The use of single, nonidentical internal calibrant in qHNMR enables unambiguous identification of metabolites and absolute quantification, realizing the first chemical standardization of a botanical material capturing a comprehensive metabolome.
ANALYTICAL CHEMISTRY
(2021)
Article
Biochemical Research Methods
J. Hoepfner, B. Mayerhoefer, C. Botha, D. Bouillaud, J. Farjon, P. Giraudeau, M. Wilhelm
Summary: The characterization of polymeric materials, including chain length and chemical composition, is best tackled by tailored multi-dimensional coupled analytical and detection techniques. The online hyphenation of benchtop H-1 NMR spectroscopy with SEC offers correlated information of chain length to chemical composition. However, the main challenge is the very low concentration of species of interest after chromatographic separation, requiring efficient solvent signal suppression.
JOURNAL OF MAGNETIC RESONANCE
(2021)
Article
Chemistry, Physical
Modhusudan Mondal, Shatarupa Basak, Biplab Rajbanshi, Subhankar Choudhury, Narendra Nath Ghosh, Mahendra Nath Roy
Summary: This study investigates the molecular interactions between aqueous Benzyltriethylammonium chloride and two amino acids (L-Cysteine and Glycine) in mixtures. The dominant interaction is solute-solvent interaction, which is more prominent than solute-solute and solvent-solvent interactions. The study also confirms the presence of significant hydrophobic-hydrophobic interactions between the ionic liquid and amino acids.
JOURNAL OF MOLECULAR STRUCTURE
(2022)
Review
Chemistry, Multidisciplinary
Isabella C. Felli, Roberta Pierattelli
Summary: Modern C-13 NMR has become a valuable tool for biomolecular applications, allowing for complete protein assignment and unique information for the study of various biomolecules. Its different properties compared to H-1 provide the rationale for experiments and their applications in structural and dynamic characterization.
Article
Biochemistry & Molecular Biology
Jose Enrique Herbert-Pucheta, Jose Daniel Lozada-Ramirez, Ana E. Ortega-Regules, Luis Ricardo Hernandez, Cecilia Anaya de Parrodi
Summary: The study utilizes NMR techniques and multivariate statistical analysis to analyze food quality, including using DPFGE experiments and different data processing methods. By studying the H-1 resonance of wine samples and discrimination of colors and juice varieties, novel analytical approaches are demonstrated.
Article
Chemistry, Multidisciplinary
Ewa K. Nawrocka, Agnieszka Prus, Rafal Owarzany, Wiktor Kozminski, Krzysztof Kazimierczuk, Karol J. Fijalkowski
Summary: This study presents a detailed NMR analysis of a sample obtained through a novel dry-synthesis method. The study identifies minor side-products and reactants in the sample and provides signal assignments that could be useful for analyzing mixtures containing various ammonia borane derivatives.
MAGNETIC RESONANCE IN CHEMISTRY
(2023)
Article
Chemistry, Multidisciplinary
Michael K. Seery, Ariana B. Jones, Will Kew, Thomas Mein
JOURNAL OF CHEMICAL EDUCATION
(2019)
Article
Biochemical Research Methods
Virginia Echavarri-Bravo, Matthias Tinzl, Will Kew, Faye Cruickshank, C. Logan Mackay, David J. Clarke, Louise E. Horsfall
Article
Chemistry, Applied
Will Kew, Ian Goodall, Dusan Uhrin
Article
Multidisciplinary Sciences
R. Bica, J. Palarea-Albaladejo, W. Kew, D. Uhrin, D. Pacheco, A. Macrae, R. J. Dewhurst
SCIENTIFIC REPORTS
(2020)
Article
Limnology
Jeffrey A. Hawkes, Juliana D'Andrilli, Jeffrey N. Agar, Mark P. Barrow, Stephanie M. Berg, Nuria Catalan, Hongmei Chen, Rosalie K. Chu, Richard B. Cole, Thorsten Dittmar, Remy Gavard, Gerd Gleixner, Patrick G. Hatcher, Chen He, Nancy J. Hess, Ryan H. S. Hutchins, Amna Ijaz, Hugh E. Jones, William Kew, Maryam Khaksari, Diana Catalina Palacio Lozano, Jitao Lv, Lynn R. Mazzoleni, Beatriz E. Noriega-Ortega, Helena Osterholz, Nikola Radoman, Christina K. Remucal, Nicholas D. Schmitt, Simeon K. Schum, Quan Shi, Carsten Simon, Gabriel Singer, Rachel L. Sleighter, Aron Stubbins, Mary J. Thomas, Nikola Tolic, Shuzhen Zhang, Phoebe Zito, David C. Podgorski
LIMNOLOGY AND OCEANOGRAPHY-METHODS
(2020)
Article
Biochemical Research Methods
Ezra Kitson, Will Kew, Wen Ding, Nicholle G. A. Bell
Summary: PyKrev is a Python library for the analysis of complex mixture Fourier transform mass spectrometry (FT-MS) data, offering a comprehensive suite of tools for chemical properties calculation, visualization, and assignment of compound classes, among other functions.
JOURNAL OF THE AMERICAN SOCIETY FOR MASS SPECTROMETRY
(2021)
Article
Chemistry, Analytical
Gregory W. Vandergrift, William Kew, Jessica K. Lukowski, Arunima Bhattacharjee, Andrey Liyu, Elizabeth A. Shank, Ljiljana Pasa-Tolic, Venkateshkumar Prabhakaran, Christopher R. Anderton
Summary: This study combines nanospray desorption electrospray ionization mass spectrometry with 21T FTICR MS, enabling high-resolution and accurate ambient sampling and imaging. By conducting experiments on biological samples and imaging rat brain tissue, isotopic fine structure (IFS) information can be obtained, providing further confidence in molecular annotation.
ANALYTICAL CHEMISTRY
(2022)
Article
Chemistry, Multidisciplinary
Odeta Qafoku, Amity Andersen, William R. Kew, Ravi K. Kukkadapu, Sarah D. Burton, Libor Kovarik, Qian Zhao, Sebastian T. Mergelsberg, Thomas W. Wietsma, Charles T. Resch, James J. Moran, Nikolla P. Qafoku, Mark E. Bowden
Summary: This study systematically investigates the interaction between soil organic matter (SOM) compounds and calcite using molecular dynamics and sorption experiments. The results show that fatty acids have a selective adsorption to calcite, while amino acids and lignin behavior are driven by calcite dissolution and calcium release. Carbohydrates do not adsorb to calcite.
ACS EARTH AND SPACE CHEMISTRY
(2022)
Article
Chemistry, Analytical
Amna Ijaz, William Kew, Swarup China, Simeon K. Schum, Lynn R. Mazzoleni
Summary: This study presents a detailed molecular characterization of organophosphorus compounds in ambient organic aerosol influenced by wildfire smoke. The use of ultrahigh-resolution tools allows qualitative analysis of previously uncharacterized compounds and provides a more accurate depiction of complex mixtures.
ANALYTICAL CHEMISTRY
(2022)
Article
Chemistry, Analytical
Kevin J. Zemaitis, Dusan Velickovic, William Kew, Kyle L. Fort, Maria Reinhardt-Szyba, Annapurna Pamreddy, Yanli Ding, Dharam Kaushik, Kumar Sharma, Alexander A. Makarov, Mowei Zhou, Ljiljana Pasa-Tolic
Summary: This study demonstrates the use of MALDI-MS imaging for direct measurement of core histone proteoforms from tissues, showing their distribution at near-cellular spatial resolution on sections of human kidney. It provides a new tool for high-throughput accurate identification of proteoforms and mapping biomolecule distributions throughout tissue sections in extended mass ranges.
ANALYTICAL CHEMISTRY
(2022)
Article
Biochemical Research Methods
Kevin J. Zemaitis, Mowei Zhou, Willia M. Kew, Ljiljana Pasa-Tolic
Summary: MALDI imaging enables the profiling of proteoforms at a near-cellular level, but identifying unknowns using only intact mass information remains a challenge. Supplementary methods, such as bottom-up and/or top-down proteomics, have been used to create experimental databases for accurate mass matching. This study demonstrates the feasibility of top-down analyses of isolated MALDI protein ions using 193 nm ultraviolet photodissociation, allowing for more comprehensive characterization of proteoforms in MALDI imaging applications.
JOURNAL OF THE AMERICAN SOCIETY FOR MASS SPECTROMETRY
(2023)
Article
Energy & Fuels
Anamaria Paiva Pinheiro Pires, Manuel Garcia-Perez, Mariefel V. Olarte, William Kew, Andrew Schmidt, Kevin Zemaitis, Melba Denson, Evan Terrell, Armando McDonald, Yinglei Han
Summary: Although significant differences exist in thermal stability and hydrotreatment behavior of hydrothermal liquefaction (HTL) and pyrolysis oils, little is known about the variations in chemical composition that could explain these differences. In this study, two commercial softwood pyrolysis oils and their water-soluble and water-insoluble fractions were compared with the aqueous and oily fractions from HTL of Douglas-fir. The analysis showed that the water-soluble phases contained mainly oxygenated compounds derived from cellulose and hemicellulose, while water-insoluble phases were dominated by phenols. However, the differences in molecular weight and chemical makeup between pyrolysis and HTL oils were not significant enough to justify the observed differences in hydrotreatment behavior reported in the literature.
Article
Chemistry, Analytical
Gregory W. Vandergrift, Kevin J. Zemaitis, Dusan Velickovic, Jessica K. Lukowski, Ljiljana Pasa-Tolic, Christopher R. Anderton, William Kew
Summary: We assessed the complementarity and complexity of data detected in mammalian lipidome mass spectrometry imaging (MSI) using MALDI and nano-DESI. Our results showed that while MALDI had greater molecular coverage and dynamic range capabilities, nano-DESI provided superior mass error. Both modes demonstrated comparable degrees of lipidome complexity. We also evaluated the need for ultrahigh mass resolving power for certain mass splits in advanced instrumentation.
ANALYTICAL CHEMISTRY
(2023)
Article
Chemistry, Multidisciplinary
Odeta Qafoku, Anil K. Battu, Tamas Varga, Matthew A. Marcus, Brian O'Callahan, Qian Zhao, Sebastian T. Mergelsberg, William R. Kew, John S. Loring, Nikolla P. Qafoku, Sarah I. Leichty
Summary: Environmental factors and soil properties influence the chemical composition of soil organic matter. Calcium released during calcite dissolution forms aqueous Ca-organic associations with soil organic matter, which exhibit greater stability than pristine organic mixtures. This study characterizes the structure and composition of these associations and demonstrates the presence of inorganic anions, such as (bi)carbonate, as part of these associations. The Ca-(bi)carbonate-organic associations have higher chemical stability, environmental stability, and reduced mineralization rate compared to the original organic mixtures.
ENVIRONMENTAL SCIENCE-NANO
(2023)
Article
Biophysics
Michael J. Taylor, Hoshin Kim, William Kew, Amity Andersen, Arunima Bhattacharjee, Mark H. Engelhard, Christopher R. Anderton
Summary: In beam-based ionization methods, the substrate plays a crucial role in the desorption mechanism of molecules from surfaces. Atomistic simulations combined with density functional theory calculations were used to study the desorption of a sphingolipid from a model surface. The results provide insights into the effects of biointerfacial lipid ordering on SIMS imaging.