Article
Chemistry, Physical
Emma E. Shuttleworth, Rui F. G. Apostolo, Philip J. Camp, John M. Conner, Barry Harrison, Frances Jack, Joan Clark-Nicolas
Summary: Molecular dynamics simulations are used to investigate the interfacial properties of molecules related to flavours of Scotch whisky. The simulation approach is validated for ethanol/water solutions and then extended to include flavour molecules ranging from hydrophobic to hydrophilic. The focus is to understand whether the molecules accumulate at the liquid-vapour interface and how this excess depends on ethanol content, which is important for flavour perception and the development of low-alcohol spirits.
JOURNAL OF MOLECULAR LIQUIDS
(2023)
Article
Green & Sustainable Science & Technology
Colm Duffy, David Styles, Isabel Schestak, Kenneth Macgregor, Frances Jack, Daniel Henn, Kirsty Black, Pietro P. M. Iannetta
Summary: The use of by-products for animal feed production in Scotch Whisky distilleries can lead to higher greenhouse gas emissions and water scarcity offset compared to bio-energy production. The production of animal feed offers the most significant greenhouse gas offset, 2.5 to 8 times greater than bio-electricity/fuel and bio-energy/feed scenarios. This has the potential to contribute significantly to global net-zero carbon emissions, but may impact local energy security. The production of bio-electricity in electricity-intensive scenarios can increase Scotland's bio-energy production by 481 GWh per year, accounting for approximately 5% of Scotland's non-commercial electricity needs.
JOURNAL OF CLEANER PRODUCTION
(2023)
Article
Engineering, Environmental
Christine Edwards, Calum C. McNerney, Linda A. Lawton, Joseph Palmer, Kenneth Macgregor, Frances Jack, Peter Cockburn, Amy Plummer, Alison Lovegrove, Abigail Wood
Summary: This study explores the composition of the soluble fraction of pot ale from Scotch Whisky distilleries in Scotland, revealing its potential as a source of protein, lactic acid, and critical raw materials for a circular economy. The findings suggest that pot ale can contribute to sustainable energy, food, and platform chemicals, supporting the transition to a more environmentally friendly approach.
RESOURCES CONSERVATION AND RECYCLING
(2022)
Article
Chemistry, Multidisciplinary
Patrick Giraudeau
Summary: Complex mixtures are common in various fields of chemistry, presenting challenges in accurately quantifying their components. NMR spectroscopists have developed diverse approaches to tackle these challenges, including innovative pulse sequences, hyperpolarization methods, and processing tools. This article discusses the recent advances in quantitative NMR and their applications in pharmaceutical science, metabolomics, isotopic analysis, and monitoring.
CHEMICAL COMMUNICATIONS
(2023)
Article
Chemistry, Multidisciplinary
Martina Daute, Frances Jack, Irene Baxter, Barry Harrison, John Grigor, Graeme Walker
Summary: This paper compares the evaluation of flavour in unmatured whisky spirits using three methods: QDA, Napping, and GC-MS. Results show that QDA provides the best differentiation for low ABV spirits, while GC-MS is more effective for high ABV spirits.
APPLIED SCIENCES-BASEL
(2021)
Article
Engineering, Electrical & Electronic
Wentian Zhang, Taoping Liu, Amber Brown, Maiken Ueland, Shari L. Forbes, Steven Weidong Su
Summary: The whisky market is prone to fraudulent activities, and it is challenging for most consumers to distinguish fraudulent beverages. A new electronic nose prototype called NOS.E has been developed to identify the differences between whiskies based on their odour. This study demonstrates the high accuracy of the proposed e-nose solution in brand name, region, and style classification, which was further validated using GC x GC-TOFMS.
IEEE SENSORS JOURNAL
(2022)
Article
Business
Niall G. MacKenzie, Andrew Perchard, David Mackay, George Burt
Summary: In this article, the development of the Scotch whisky industry since 1945 is examined through the lens of dynamic capabilities. The study explains how external actors joining the industry and taking novel initiatives have helped unlock dynamic capabilities at the firm level, leading to industry-wide changes after a series of takeovers. By detailing the key structural changes in the Scotch whisky industry, the importance of external actors in effecting sector level change is highlighted.
Article
Chemistry, Physical
Haolin Zhan, Mengyou Hao, Ye Feng, Shuohui Cao, Zhikai Ni, Yuqing Huang, Zhong Chen
Summary: Diffusion-ordered NMR spectroscopy (DOSY) is a noninvasive method for studying intact mixtures and identifying individual components based on their diffusion behaviors. The strategy of spatially selective pure shift-based DOSY can help eliminate inhomogeneous line broadening and extract pure shift singlets, facilitating diffusion analyses on complex mixtures and potentially monitoring electrochemical reactions. This study demonstrates the potential of DOSY in complex mixture analysis and its applications in various fields.
JOURNAL OF PHYSICAL CHEMISTRY LETTERS
(2021)
Article
Biochemical Research Methods
Lucia Marchetti, Maria Cecilia Rossi, Federica Pellati, Stefania Benvenuti, Davide Bertelli
Summary: This study utilized proton nuclear magnetic resonance combined with partial least square regression to establish highly predictive models for determining the actual amounts of herbs in herbal tea mixtures. By analyzing 1D-NOESY spectra using chemometrics, the best model was developed, laying the foundation for further development to enhance applicability and scalability.
PHYTOCHEMICAL ANALYSIS
(2021)
Article
Food Science & Technology
Rafael C. Castro, David S. M. Ribeiro, Joao L. M. Santos, Ricardo N. M. J. Pascoa
Summary: The study demonstrated the successful use of NIR spectroscopy coupled with MCR-ALS for the simultaneous identification and quantification of four common adulterants in saffron samples. The results showed the feasibility and effectiveness of this approach in complex mixtures and at low levels. It was the first time that NIR spectroscopy and MCR-ALS were used together to identify and quantify multiple adulterants in saffron samples.
Article
Economics
David Moroz, Bruno Pecchioli
Summary: The study found that vintage whisky price estimates are not influenced by ask prices and transaction prices, but bottle owners tend to overestimate the impact of whisky characteristics on price, which may be due to the youth of the whisky investor market.
APPLIED ECONOMICS LETTERS
(2021)
Article
Chemistry, Multidisciplinary
Lisanne Sellies, Ruud L. E. G. Aspers, Martin C. Feiters, Floris P. J. T. Rutjes, Marco Tessari
Summary: In recent years, the scope of non-hydrogenative parahydrogen hyperpolarization (nhPHIP) techniques has been expanding, allowing for the detection and quantification of unmodified alpha-amino acids in complex mixtures. This method has shown great potential as demonstrated in human urine samples.
ANGEWANDTE CHEMIE-INTERNATIONAL EDITION
(2021)
Article
Chemistry, Analytical
Yevgen Matviychuk, Sharlene Haycock, Tanya Rutan, Daniel J. Holland
Summary: This study introduces a fully automated approach for quantitative compositional analysis of fermented beverages using benchtop NMR spectroscopy, addressing the limitations of reduced spectral resolution and advanced data processing. The model-based algorithm demonstrates effectiveness in quantifying more than 15 major components in wine matrix, with concentrations usually within 10% discrepancy compared to traditional methods, and lower for most abundant species such as ethanol.
ANALYTICA CHIMICA ACTA
(2021)
Review
Chemistry, Physical
Celia Lhoste, Benjamin Lorandel, Clement Praud, Achille Marchand, Rituraj Mishra, Arnab Dey, Aurelie Bernard, Jean-Nicolas Dumez, Patrick Giraudeau
Summary: 2D NMR is widely used in various fields and has shown great potential for the study of complex biochemical or chemical mixtures. Ultrafast 2D NMR is a versatile approach that allows for the resolution of overlapped peaks in 1D spectra and provides both structural and quantitative information. It has undergone significant methodological developments and has become an efficient analytical tool with numerous applications in mixture analysis.
PROGRESS IN NUCLEAR MAGNETIC RESONANCE SPECTROSCOPY
(2022)
Article
Business
Julie Bower, David M. Higgins
Summary: This study examines the role of the Scotch Whisky Association (SWA) in protecting Scotch whisky between c. 1945 and c. 1990. Based on new archival evidence, the study shows that the SWA actively lobbied the UK government to achieve coordination between domestic and European regulations governing Scotch whisky. The SWA's nonmarket activities, such as engaging in domestic and foreign litigations and participating in supranational bodies, set it apart from other trade associations. The key finding of this study is that the SWA played a crucial role in establishing the world-renowned appellation Scotch whisky even before it was officially registered as an appellation.
ENTERPRISE & SOCIETY
(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
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.
Article
Chemistry, Applied
M. Graca Dias, Elsa Vasco, Francisco Ravasco, Lufsa Oliveira
Summary: This study estimated the vitamin D intake of "adults" and "elderly" populations in Portugal using the TDS methodology. The results showed that the majority of people had inadequate vitamin D intake, well below the Dietary Reference Values.
Article
Chemistry, Applied
Yanan Wang, Jiachen Shi, Yong-Jiang Xu, Chin-Ping Tan, Yuanfa Liu
Summary: This study investigates the variations in lipid digestion profiles among individuals of different ages using in vitro digestion models. The findings suggest that adults have a more comprehensive lipid digestion compared to infants, and infants tend to release shorter chain length and more saturated free fatty acids during digestion. Additionally, the particle sizes in the stomach of the elderly were consistently larger. This study enhances our understanding of how lipids with different degrees of unsaturation undergo digestion in diverse age groups.
Article
Chemistry, Applied
Hyunjong Yu, Huisu Kim, Pahn-Shick Chang
Summary: Chitosan-pectin emulsion-filled hydrogel (EFH) was developed to enhance the bioaccessibility of lipophilic bioactive compounds through intestinal delivery. The EFH, prepared without crosslinking agents, demonstrated improved mechanical strength and compactness with higher pectin concentration. It retained the emulsion at pH 2.0 and released it at pH 7.4, resulting in enhanced release of free fatty acids and improved bioaccessibility of curcumin.
Article
Chemistry, Applied
Tongze Zhang, Siqi Hong, Jia-Rong Zhang, Pin-He Liu, Siyi Li, Zixian Wen, Jianwei Xiao, Guirong Zhang, Olivier Habimana, Nagendra P. Shah, Zhongquan Sui, Harold Corke
Summary: Lactic acid fermentation significantly affects the morphology and physicochemical properties of proso millet starch, including the formation of surface indentations and small pores, decrease in gelatinization temperatures, and changes in hardness and adhesiveness.
Article
Chemistry, Applied
Liqin Kong, Feng Hong, Peng Luan, Yiping Chen, Yaoze Feng, Ming Zhu
Summary: This study presents a novel impedance biosensor using composite nanomaterials and T1R1 as a signal probe, which can competitively and ultra-sensitively detect umami intensity. The biosensor exhibits exceptional analytical performance and is suitable for food flavor evaluation.
Article
Chemistry, Applied
Kunying Lv, Yixin Yang, Qilong Li, Ran Chen, Liang Deng, Yiwei Zhang, Ning Jiang
Summary: Horse's milk, with its high nutritional value and low allergenic proteins, could be a substitute for cow's milk in infant consumption. A proteomic method was used to identify and compare milk fat globule membrane (MFGM) and whey proteins from different horse breeds. The study found differences in protein composition and functionality, which could support the development of formulas more suitable for human infants.
Article
Chemistry, Applied
Enrique Jacobo Diaz-Montana, Helene Brignot, Ramon Aparicio-Ruiz, Thierry Thomas- Danguin, Maria Teresa Morales
Summary: Sensory perception of virgin olive oil is influenced by phenols and volatiles, which are affected by the composition of the oil and biological factors. This study investigated the effect of saliva and phenols on the release of volatiles, and found that the presence of phenols decreased the release of saturated volatiles.
Article
Chemistry, Applied
Wei Zhou, Rui Zhang, Zhen Cai, Fangfang Wu, Yong Hu, Chao Huang, Kun Hu, Yun Chen
Summary: Environmentally friendly and outstanding pH-responsive cationic starch nanoparticles (CSNP) were prepared from pH-sensitive starch. CSNP exhibited nanosize and regular sphere, highly free-flowing molecular chains, and demonstrated excellent pH responsiveness through multiple emulsion/demulsification transitions.
Article
Chemistry, Applied
Andrea Koo, Vinayak Ghate, Weibiao Zhou
Summary: This study suggests that direct seeding may negatively affect the nutritional quality of crops, causing a decrease in ascorbic acid, vitamin K, and total glucosinolate content.
Article
Chemistry, Applied
Tonghao Du, Yazhou Xu, Xiaoyan Xu, Shijin Xiong, Linli Zhang, Biao Dong, Jinqing Huang, Tao Huang, Muyan Xiao, Tao Xiong, Mingyong Xie
Summary: This study successfully improved the ACE inhibitory activity of black sesame seeds by fermenting them with Lactobacillus Plantarum NCU116 and hydrolyzing them using acid protease. The RF-PSO model was used to predict the ACE inhibitory activity during the hydrolysis process. Eight peptides with ACE inhibitory activity were identified from fermented black sesame seed hydrolysates after separation and screening.
Article
Chemistry, Applied
Yao Liu, Songyi Lin, Kexin Liu, Shan Wang, Qiaozhen Liu, Na Sun
Summary: This study analyzed the structural changes of shrimp proteins during digestion, predicted the immunodominant epitopes, and validated their allergenicity. The results showed that shrimp proteins were degraded into peptides during digestion, but still carried IgE epitopes that trigger allergic reactions.
Article
Chemistry, Applied
Tiantian Fu, Hongwei Cao, Yu Zhang, Xiao Guan
Summary: This study investigates the impact of milling on the active components in rice, with a focus on the stability and bioaccessibility of phenols, VB1, and alpha-GABA during cooking and digestion. The findings show that milling exacerbates the instability of gamma-GABA during cooking and VB1 during digestion, and it affects the bioaccessibility of these active compounds.
Article
Chemistry, Applied
Zhihao Yang, Yanru Hou, Min Zhang, Puxin Hou, Chang Liu, Lu Dou, Xiaoyu Chen, Lihua Zhao, Lin Su, Ye Jin
Summary: This study investigated the molecular mechanism of feeding regimes on lamb flavor by using TMT labeling combined with MS. The results showed that pasture-fed groups had higher levels of amino acids and volatile flavor substances compared to concentrate-fed groups. Additionally, several differentially abundant proteins associated with lamb flavor were identified.
Article
Chemistry, Applied
Zixuan Xie, De Zhang, Junyu Zhu, Qianqian Luo, Jun Liu, Jingtao Zhou, Xiaoyong Wang, Yuqiong Chen, Zhi Yu, Dejiang Ni
Summary: This study investigated the acidification of aroma-enhanced black tea during storage. Analysis of non-volatile substances and organic acids using UPLC-Q-TOF/MS and HPLC revealed a decrease in soluble sugars and amino acids, while an increase in organic acids such as oxalic acid, malic acid, and quinic acid. In vitro experiments further demonstrated that the acidification is a result of the decomposition of sugars and amino acids by heating, as well as the oxidation of aromatic aldehydes. Additionally, the study showed that the taste composition of tea infusion is altered, with reduced amino acids, catechins, soluble sugars, and flavonoids. This research provides a theoretical basis for improving the quality of black tea.
Article
Chemistry, Applied
Lin Wang, Falai Ma, Zihan Li, Yan Zhang
Summary: This study developed time-temperature integrators based on amyloglucosidase@Cu3(PO4)2 nanoflowers for monitoring the freshness of chilled pork. The results showed that the integrators were highly reliable and accurate in predicting the quality of chilled pork.
