Article
Agricultural Engineering
Chao-Yong Wang, Li Tang, Tao Jiang, Qiang Zhou, Jing Li, Yuan-Zhong Wang, Chui-Hua Kong
Summary: This study utilized fusion data, ATR-FTIR, and UV-vis spectra to analyze Eucommia ulmoides leaves from 159 samples across 13 provinces in China, revealing that the SVM model had the best performance for geographical traceability. The study indicated that geographical factors had a larger impact on chemical information than individual gender, and the chemical profiles of Eucommia ulmoides leaves in Jiangxi Province were significantly different from other regions.
INDUSTRIAL CROPS AND PRODUCTS
(2021)
Article
Chemistry, Physical
Antonio L. A. B. Leal, Daniel P. Pinheiro, Francisco W. A. Barros-Nepomuceno, Priscila T. da Silva, Claudia Pessoa, Francisco W. Q. Almeida-Neto, Emmanuel S. Marinho, Antonio C. H. Barreto, Murilo S. S. Juliao, Aldeneide S. de Paiva, Paulo N. Bandeira, Pedro de Lima-Neto, Helcio S. dos Santos, Alexandre M. R. Teixeira
Summary: Chalcones and their derivatives, including four synthesized chalcones, were characterized using various spectroscopic methods and quantum chemical calculations. The electronic properties of the chalcones were analyzed, showing different electrophilic and nucleophilic characteristics. Chalcones 1 and 4 exhibited superior cytotoxic potential against leukemia cells and colon cancer cells.
JOURNAL OF MOLECULAR STRUCTURE
(2021)
Article
Chemistry, Physical
Raissa C. Oliveira, Paulo N. Bandeira, Telma G. Lemos, Helcio S. dos Santos, Murilo S. S. Juliao, Emmanuel S. Marinho, Francisco Flavio da S. Lopes, Selene Maia de Morais, Joao Pedro da Hora, Ana J. de Morais Bento, Igor K. C. Lima, Carlos E. S. Nogueira, Gilberto D. Saraiva, Antonio C. H. Barreto, Raimundo Braz-Filho, Alexandre M. R. Teixeira
Summary: The present study focused on the analysis of the alpha,beta-amyrin mixture obtained from Protium heptaphyllum resin, determining its molecular structure and physical-chemical properties. It was found that the compounds do not have ionizable groups in physiological environment, showing low hepatic and cardiotoxic risks. The evaluation of pharmacokinetic behavior suggested low intestinal absorption and no central nervous system effect.
JOURNAL OF MOLECULAR STRUCTURE
(2022)
Article
Chemistry, Physical
Bin Zhang, Israel E. Wachs
Summary: A series of supported ReOx catalysts were investigated to identify the unique surface anchoring sites on oxide supports responsible for activating the surface ReO4 sites for propylene metathesis. The specific oxide support was found to control the number of activated sites and propylene metathesis activity, revealing that the oxide support is a potent ligand for the surface ReOx sites.
Article
Spectroscopy
Mingdi Liu, Jichao Liu, Qiuhong Wang, Ping Song, Haichao Li, Songgu Wu, Junbo Gong
Summary: This study aimed to quantitatively analyze the low content of CFZ or Mono-CFZ in tablets using PXRD, NIR, ATR-FTIR, and Raman, and establish PLSR calibration models. NIR was found to be the most suitable method for the quantitative analysis of CFZ or Mono-CFZ in tablets.
SPECTROCHIMICA ACTA PART A-MOLECULAR AND BIOMOLECULAR SPECTROSCOPY
(2023)
Article
Chemistry, Physical
Mariana Alves Ribeiro, Iolanda Frota de-Farias, Paulo Tarso Cavalcante Freire, Alejandro Pedro Ayala, Gustavo Antonio Ferreira de-Melo, Daniel Linhares Militao Vasconcelos, Antonio Cesar Honorato Barreto, Francisco Wagner Queiroz Almeida-Neto, Debora Hellen Almeida de-Brito, Paulo Nogueira Bandeira, Helcio Silva-dos-Santos, Telma Leda Gomes de-Lemos, Alexandre Magno Rodrigues Teixeira
Summary: This study investigates the structural, vibrational, electronic, and non-linear optical properties of a novel chalcone crystal. The crystal was characterized using various techniques such as X-ray diffraction, Raman spectroscopy, infrared spectroscopy, and UV-Vis spectroscopy. The results show that the crystal has a monoclinic structure and exhibits good optical and thermal stability.
JOURNAL OF MOLECULAR STRUCTURE
(2023)
Article
Chemistry, Physical
Bin Zhang, Soe Lwin, Shuting Xiang, Anatoly Frenkel, Israel E. Wachs
Summary: The activity of catalysts supported by surface ReOx is controlled by the number and type of ligands on the oxide support, while the overall activity is influenced by the number of activated sites.
Article
Spectroscopy
F. A. Saif, S. A. Yaseen, A. S. Alameen, S. B. Mane, P. B. Undre
Summary: The investigation identified Aspergillus as the major genus on different fruits, with 15 different species differentiated using various techniques. Fourier transform infrared and Raman spectroscopy were found to be useful tools for fast and accurate identification of fungi.
SPECTROCHIMICA ACTA PART A-MOLECULAR AND BIOMOLECULAR SPECTROSCOPY
(2021)
Article
Spectroscopy
Simona Klempova, Michal Oravec, Katarina Vizarova
Summary: This study experimentally examines the stability of plasticized poly (vinyl chloride) (PVC-P) under indoor conditions using spectroscopic methods such as UV-Vis, ATR-FTIR, and Raman spectroscopy. The results expand the knowledge on PVC-P stability and demonstrate the benefits of using non-destructive spectroscopic methods to monitor changes in its characteristic properties induced by aging.
SPECTROCHIMICA ACTA PART A-MOLECULAR AND BIOMOLECULAR SPECTROSCOPY
(2023)
Article
Materials Science, Ceramics
Shagun Monga, Neeraj Sharma, Navina Mehan, Yogendra Kumar Mishra, Arun Singh
Summary: This study compares the structural and optical properties of PZT materials prepared by different methods, showing significant differences in bandgap values between the two samples.
CERAMICS INTERNATIONAL
(2022)
Article
Food Science & Technology
Paola Scano
Summary: Infrared spectroscopy is widely used in the wine industry to analyze polyphenolic compounds. This study focused on the MIR spectral region of wine extracts from white and red wines, showing differences in polyphenolic evolution and characteristics. The integration of ATR-FTIR and UV-Vis spectroscopy data provided a more accurate characterization of the MIR fingerprint region for these wines.
LWT-FOOD SCIENCE AND TECHNOLOGY
(2021)
Article
Chemistry, Multidisciplinary
Wei-Lee Wu, Madeline M. Mills, Ulrich Schacht, Charlie Rabinowitz, Vaso Vlachos, Zoltan K. Nagy
Summary: Traditionally, off-line measurements are used to analyze crystal products. However, frequent invasive sampling can disturb the process dynamics. To overcome this, a calibration method was performed to develop an in situ image analysis algorithm for quantifying crystal size distribution. The algorithm was optimized and adapted to different solid loadings.
CRYSTAL GROWTH & DESIGN
(2023)
Article
Chemistry, Multidisciplinary
Yue-Yue Weng, Xiang Sun, Long-Xin Wang, Ying-Yi Liao, Chao-Jie Wang
Summary: This study investigates the conformational transformation, spectral characteristics, and energetics of Erlotinib in aqueous solution. The results show that distinguishing the different conformations of Erlotinib in solution requires careful analysis, while the crystal conformation easily transforms into the pharmacophoric conformation.
Article
Chemistry, Physical
Jayze da Cunha Xavier, Francisco Wagner de Queiroz Almeida-Neto, Priscila Teixeira da Silva, Amanda Pereira de Sousa, Emmanuel Silva Marinho, Marcia Machado Marinho, Janaina Esmeraldo Rocha, Priscila Ramos Freitas, Ana Carolina Justino de Araujo, Thiago Santiago Freitas, Carlos Emidio Sampaio Nogueira, Pedro de Lima-Neto, Paulo Nogueira Bandeira, Alexandre Magno Rodrigues Teixeira, Henrique Douglas Melo Coutinho, Helcio Silva dos Santos
Summary: This study investigated the electronic properties of a chalcone synthesized by Claisen-Schmidt condensation reaction, as well as its potential as a modulator and efflux pump inhibitor in multi-resistant strains of Staphylococcus aureus. The results suggest that the compound could serve as a promising candidate for oral drug development due to its ideal physicochemical and pharmacokinetic properties.
JOURNAL OF MOLECULAR STRUCTURE
(2021)
Article
Chemistry, Physical
Mikael A. de Souza, Kevin K. A. de Castro, Francisco W. Q. Almeida-Neto, Paulo N. Bandeira, Maria K. A. Ferreira, Marcia M. Marinho, Matheus N. da Rocha, Debora H. A. de Brito, Francisco R. da Silva Mendes, Tigressa H. S. Rodrigues, Mateus R. de Oliveira, Jane E. S. A. de Menezes, Antonio C. H. Barreto, Emmanuel S. Marinho, Pedro De Lima-Neto, Helcio S. dos Santos, Alexandre M. R. Teixeira
Summary: Benzodiazepines and SSRIs are commonly used for anxiety treatment, but new anxiolytic agents are being sought due to their adverse effects. The compound HYDRAZDN was synthesized and shown to have anxiolytic effects through the GABAergic system in adult zebrafish.
JOURNAL OF MOLECULAR STRUCTURE
(2022)
Article
Chemistry, Multidisciplinary
Lorenzo Metilli, Aris Lazidis, Mathew Francis, Stephanie Marty-Terrade, Joydeep Ray, Elena Simone
Summary: Edible air-in-oil systems, known as oleofoams, can be produced by whipping oleogels, dispersions of fat crystals in an oil phase. The concentration of cocoa butter in sunflower oil was found to have the strongest impact on the foamability and rheology of oleofoam samples, while the size and shape of cocoa butter crystals in the oleogel had a less significant effect as crystals were broken or melted during aeration.
CRYSTAL GROWTH & DESIGN
(2021)
Article
Engineering, Chemical
Liam Morris, Elena Simone, Zachary J. Glover, Hugh Powell, Stephanie Marty-Terrade, Mathew Francis, Megan J. Povey
Summary: Crystallisation processes are common in the food and pharmaceutical industries, and the development of process analytical technologies (PAT) for on-line monitoring is crucial for ensuring process efficiency and product quality. An improved in-situ ultrasound technique was presented in this study, which showed good agreement with optical turbidity in measuring the MSZW of glycine in water.
CHEMICAL ENGINEERING RESEARCH & DESIGN
(2021)
Article
Chemistry, Multidisciplinary
Bradley Tyson, Christopher M. Pask, Neil George, Elena Simone
Summary: The study focused on investigating the solid-state landscapes of chiral pairs of xylose and arabinose, determining their crystalline forms. Single crystals were grown and characterized using various techniques, revealing that arabinose crystallizes as a stable racemic compound while xylose molecules crystallize separately as a conglomerate.
CRYSTAL GROWTH & DESIGN
(2022)
Article
Chemistry, Applied
Elizabeth Tenorio-Garcia, Andrea Araiza-Calahorra, Elena Simone, Anwesha Sarkar
Summary: Food manufacturers are under increasing pressure to design low calorie and low fat foods to tackle the global obesity crisis. Designing double emulsions (DEs) is a microstructural approach that shows promise as a fat replacement strategy. This review provides an update on the main strategies used to stabilize DEs, with a focus on recent developments in the last five years. The use of surfactants, gelling agents, particles, fat crystals, and coatings as stabilizers is explored, as well as novel processing techniques. The rheological and tribological performance of DEs is also briefly reviewed.
FOOD HYDROCOLLOIDS
(2022)
Article
Chemistry, Multidisciplinary
Lorenzo Metilli, Malte Storm, Shashidhara Marathe, Aris Lazidis, Stephanie Marty-Terrade, Elena Simone
Summary: This study investigates the microstructure and characteristics of a triglyceride-based oleofoam using synchrotron X-ray techniques. The results show that the size distribution of bubbles in the oleofoam remains constant during processing, while the number of bubbles incorporated continues to increase until saturation. The presence of low amounts of solid triglycerides in the oleofoam allows for faster aeration and a more homogeneous microstructure, but leads to lower thermodynamic stability and bubble shape relaxation over time.
Article
Materials Science, Multidisciplinary
Lorenzo Metilli, Malte Storm, Andrew J. Bodey, Kaz Wanelik, Arwen I. I. Tyler, Aris Lazidis, Stephanie Marty-Terrade, Elena Simone
Summary: This study presents a methodology for investigating the 3D microstructure of soft porous matter using synchrotron radiation X-ray computed tomography and time-resolved X-ray radiography. It highlights the importance of sample preparation and experimental setup in obtaining accurate results, and demonstrates the capabilities of these techniques in analyzing materials with different microstructures.
MATERIALS CHARACTERIZATION
(2021)
Article
Chemistry, Multidisciplinary
Yoga Pratama, Sam Burholt, Daniel L. Baker, Amin Sadeghpour, Elena Simone, Michael Rappolt
Summary: This study elucidates the crystallization behavior of asymmetrical milk fat TAGs using the pure compound BuSP, revealing that BuSP initially crystallizes into the alpha-form at 20 degrees C, then transforms into the beta ' phase after 4 hours, with the beta '-polymorph being the most stable observed form in BuSP.
CRYSTAL GROWTH & DESIGN
(2022)
Article
Chemistry, Multidisciplinary
Panayiotis Klitou, Ian Rosbottom, Vikram Karde, Jerry Y. Y. Heng, Elena Simone
Summary: This study investigated the surface properties of two different quercetin solvates using molecular modeling and experimental techniques. The results showed the surface chemistry anisotropy and energy heterogeneity for both solvates. Water contact angle measurements and inverse gas chromatography confirmed a greater overall surface hydrophilicity for quercetin DMSO solvate compared to quercetin dihydrate. The study demonstrated how synthonic modeling can help predict the surface nature of crystalline particles and guide the choice of parameters for targeted surface properties.
CRYSTAL GROWTH & DESIGN
(2022)
Article
Engineering, Chemical
Elena Simone, Gillian Beveridge, Pauline Sillers, Jennifer Webb, Neil George, John Hone
Summary: The thermodynamic phase diagram of an agrochemical active ingredient (AI) in water and acetone was determined using various process analytical technology tools and experiments. The study revealed that the system separated into multiple liquid phases and observed agglomeration of solid particles under specific conditions. Signals from multiple complementary online measurements were integrated to understand and monitor the complex system.
INDUSTRIAL & ENGINEERING CHEMISTRY RESEARCH
(2022)
Article
Engineering, Chemical
Lorenzo Metilli, Liam Morris, Aris Lazidis, Stephanie Marty-Terrade, Melvin Holmes, Megan Povey, Elena Simone
Summary: This study presents a novel method, based on an acoustic probe and supervised-machine learning, to monitor the solid fat content (SFC%) of crystallizing lipids under shear. A predictive model using temperature, composition, ultrasonic velocity, and SFC(%) data measured with nuclear magnetic resonance was developed, with Gaussian models showing the highest accuracy (RMSE = 0.03).
JOURNAL OF FOOD ENGINEERING
(2022)
Article
Chemistry, Multidisciplinary
Alessia Fortunati, Francesca Risplendi, Michele Re Fiorentin, Giancarlo Cicero, Emmanuele Parisi, Micaela Castellino, Elena Simone, Boyan Iliev, Thomas J. S. Schubert, Nunzio Russo, Simelys Hernandez
Summary: The development of efficient CO2 capture and utilization technologies driven by renewable energy sources is essential to reduce the impact of climate change. In this study, seven imidazolium-based ionic liquids were tested as catholytes for electrocatalytic CO2 reduction to CO. Different selectivities for CO2 reduction or H2 evolution were observed among the different ionic liquids.
COMMUNICATIONS CHEMISTRY
(2023)
Article
Engineering, Chemical
Ryan Leeming, Tariq Mahmud, Kevin J. Roberts, Neil George, Jennifer Webb, Elena Simone, Cameron J. Brown
Summary: Finechemicals produced via batch crystallization require precise control of supersaturation for desired crystal size distribution. A model predictive control (MPC) strategy using a mechanistic model was developed to control supersaturation, which showed excellent performance in simulation. The MPC strategy was implemented on a physical crystallizer, with slightly more instability due to unmodeled heat transfer disturbances. Overall, the level of supersaturation control in a real crystallizer was accurate and precise enough to consider future adaptations for more advanced control objectives.
INDUSTRIAL & ENGINEERING CHEMISTRY RESEARCH
(2023)
Article
Food Science & Technology
Yoga Pratama, Julia Seilert, Amin Sadeghpour, Elena Simone, Michael Rappolt
Summary: The role of triacylglycerols (TAGs) composition in milk fat crystallisation is evaluated based on the crystal structures and their predicted TAG contributors. Different TAG groups are proposed to explain the crystallisation behavior of milk fat samples, and the effects of these TAG groups on nucleation and polymorphic transformation kinetics are examined. The study confirms that fully saturated long chain TAGs are responsible for high melting point crystals, while long chain TAGs containing unsaturated fatty acids contribute to low melting point crystals. Additionally, the inhibiting effect of asymmetrical TAGs containing short chain fatty acids is evident.
LWT-FOOD SCIENCE AND TECHNOLOGY
(2023)
Article
Chemistry, Multidisciplinary
Elizabeth Tenorio-Garcia, Andrea Araiza-Calahorra, Michael Rappolt, Elena Simone, Anwesha Sarkar
Summary: A novel approach is introduced to design cocoa butter-based crystals for stabilizing Pickering water-in-oil emulsions. The fat crystals formed in an oleogel of cocoa butter with vegetable oil offer high stability to water droplets against coalescence and phase inversion, even after 7 months of storage.
ADVANCED MATERIALS INTERFACES
(2023)
Article
Pharmacology & Pharmacy
Serena Bertoni, Elena Simone, Stefano Sangiorgi, Beatrice Albertini, Nadia Passerini
Summary: This study investigated the correlation between the structure and release properties of solid lipid microparticles (MPs) with different liquid additives. The additives accelerated the conversion of the unstable alpha-form of tristearin to the stable beta-polymorph and caused structural modifications in the MPs. The presence of additives prolonged the drug release in water and resulted in higher release profiles in biorelevant media. The findings suggest that the release behavior can be influenced by the polymorphism and supramolecular-level structural modification of lipid formulations containing crystal modifiers.
EUROPEAN JOURNAL OF PHARMACEUTICAL SCIENCES
(2024)