jablonkagroup/rise_ai_scientists huggingface dataset:
Authors: Abdullah M. Alhamdan
Source: Foods (article, 2024-01-22)
Field: Chemistry — Analytical Chemistry

Utilizing VIS-NIR Technology to Generate a Quality Index (Qi) Model of Barhi Date Fruits at the Khalal Stage Stored in a Controlled Environment Saudi Arabia is a prominent producer of dates, producing 1.6 million tons annually. There is a need to evaluate the physical properties and quality of fruits non-destructively and then modeled and predict them throughout the storage period. The aim of the current study was to generate a quality index (Qi) and visible–near-infrared spectra (VIS-NIR) models non-destructively to predict properties of Barhi dates including objective and sensory evaluations. A total of 1000 Barhi fruits were sorted into three stages of maturation, ranging from 80 to 100% yellowish. The physical properties (hardness, color, TSS, pH, and sensory evaluations) of Barhi dates were measured and modeled with Qi based on VIS-NIR of fresh Barhi fruits and during storage in ambient (25 °C), cold (1 °C), and CA (1 °C with 5%:5% O2:CO2, 85% RH) conditions for up to 3 months. The prediction of Qi was non-destructively based on VIS-NIR utilizing PLSR and ANN data analysis. The results showed that the shelf-life of stored Barhi fruits were 20, 40, and 120 days corresponding to 25 °C, cold (1 °C), and CA, respectively. It was found that VIS-NIR spectroscopy was helpful in estimating the Qi of Barhi fruits for PLSR and ANN data analysis, respectively, in calibration with an R2 of 0.793 and 0.912 and RMSEC of 0.110 and 0.308 and cross-validation with an R2 of 0.783 and 0.912 and RMSEC of 0.298 and 0.308. The VIS-NIR spectrum has proven to be an effective method for the evaluation of the Qi of Barhi fruits and their physical properties throughout the supply chain in the handling, processing, transportation, storage and retail sectors. It was found that ANN is more suitable than PLSR analysis. Near-infrared spectroscopy ; Partial least squares regression ; Shelf life ; Food science ; Calibration ; Chemistry ; Environmental science ; Mathematics ; Biology ; Statistics Spectroscopy and Chemometric Analyses ; Date Palm Research Studies ; Essential Oils and Antimicrobial Activity
Authors: Xiangting She | Jing Huang | Xiaoqing Cao | Mingjiang Wu | Yue Yang
Source: Foods (article, 2024-04-15)
Field: Chemistry — Analytical Chemistry

Rapid Measurement of Total Saponins, Mannitol, and Naringenin in Dendrobium officinale by Near-Infrared Spectroscopy and Chemometrics <i>Dendrobium officinale</i> has drawn increasing attention as a dual-use plant with herbal medicine and food applications. The efficient quality evaluation of <i>D. officinale</i> is essential to ensuring its nutritional and pharmaceutical value. Given that traditional analytical methods are generally time-consuming, expensive, and laborious, this study developed a rapid and efficient approach to assess the quality of <i>D. officinale</i> from different geographical origins by near-infrared (NIR) spectroscopy and chemometrics. Total saponins, mannitol, and naringenin were utilized as quality indicators. Two wavelength selection methods, namely, uninformative variable elimination and competitive adaptive reweighted sampling (CARS), were utilized to enhance the prediction accuracy of the quantification model. Moreover, multiple spectral pretreatment methods were applied for model optimization. Results indicated that the partial least squares (PLS) model constructed based on the wavelengths selected by CARS exhibited superior performance in predicting the contents of the quality indicators. The coefficient of determination (<i>R<sub>P</sub></i><sup>2</sup>) and root mean square error (<i>RMSEP</i>) in the independent test sets were 0.8949 and 0.1250 g kg<sup>-1</sup> for total saponins, 0.9664 and 0.2192 g kg<sup>-1</sup> for mannitol, and 0.8570 and 0.003159 g kg<sup>-1</sup> for naringenin, respectively. This study revealed that NIR spectroscopy and the CARS-PLS model could be used as a rapid and accurate technique to evaluate the quality of <i>D. officinale</i>. Chemometrics ; Naringenin ; Partial least squares regression ; Chemistry ; Near-infrared spectroscopy ; Coefficient of determination ; Mathematics ; Chromatography ; Statistics ; Flavonoid ; Biology Spectroscopy and Chemometric Analyses ; Spectroscopy Techniques in Biomedical and Chemical Research ; Essential Oils and Antimicrobial Activity
Authors: Yong Han Liu | Xu Hang Li | Ze Tong Zhang | Kai Nan Qi | Lan Lu | Shi Yu Wang | Yun Bo Li
Source: Advanced Science (article, 2024-08-29)
Field: Materials Science — Electronic, Optical and Magnetic Materials

Incident Angle Sensing and Adaptive Control of Scattering by Intelligent Metasurface The passive sensing and active control of electromagnetic (EM) waves have always been attractive in electronic and information areas, especially during the intelligent era. Here a new method is presented to achieve the angle sensing of incident wave and adaptive control of backward scattering using the intelligent metasurface. The proposed unit cells have the ability to dynamically manipulate the receiving and reflection of the EM energy respectively. The angle sensing of incident waves can be actualized using the method of compressive sensing based on multiple receiving patterns, which are generated by randomly switching the receiving and reflection states of the unit cells. Afterward, the customized performances of backward scattering waves according to the cognitive incident angle can be realized by controlling the programmable reflective phases of unit cells correspondingly. One prototype composed of the metasurface and the module for sensing and adaptive feedback control is fabricated. The whole intelligent metasurface with customizing the function of retro-reflection or low scattering is measured without human intervention and the good results acquired can verify the validity of the proposed concept and design. Scattering ; Control (management) ; Materials science ; Optoelectronics ; Optics ; Computer science ; Engineering physics ; Physics ; Artificial intelligence Metamaterials and Metasurfaces Applications ; Advanced Antenna and Metasurface Technologies ; Antenna Design and Analysis
Authors: Kingshuk Basu | Esther S. Brielle | Isaiah T. Arkin
Source: International Journal of Molecular Sciences (article, 2024-08-07)
Field: Chemistry — Physical and Theoretical Chemistry

Hydrogen Bond Strengthens Acceptor Group: The Curious Case of the C–H···O=C Bond An H-bond involves the sharing of a hydrogen atom between an electronegative atom to which it is covalently bound (the donor) and another electronegative atom serving as an acceptor. Such bonds represent a critically important geometrical force in biological macromolecules and, as such, have been characterized extensively. H-bond formation invariably leads to a weakening within the acceptor moiety due to the pulling exerted by the donor hydrogen. This phenomenon can be compared to a spring connecting two masses; pulling one mass stretches the spring, similarly affecting the bond between the two masses. Herein, we describe the opposite phenomenon when investigating the energetics of the C-H···O=C bond. This bond underpins the most prevalent protein transmembrane dimerization motif (GxxxG) in which a glycine Cα-H on one helix forms a hydrogen bond with a carbonyl in a nearby helix. We use isotope-edited FT-IR spectroscopy and corroborating computational approaches to demonstrate a surprising strengthening of the acceptor C=O bond upon binding with the glycine Cα-H. We show that electronic factors associated with the Cα-H bond strengthen the C=O oscillator by increasing the <i>s</i>-character of the σ-bond, lowering the hyperconjugative disruption of the π-bond. In addition, a reduction of the acceptor C=O bond's polarity is observed upon the formation of the C-H···O=C bond. Our findings challenge the conventional understanding of H-bond dynamics and provide new insights into the structural stability of inter-helical protein interactions. Group (periodic table) ; Acceptor ; Hydrogen bond ; Chemistry ; Bond ; Triple bond ; Crystallography ; Stereochemistry ; Double bond ; Organic chemistry ; Physics ; Molecule ; Business Crystallography and molecular interactions ; Advanced Chemical Physics Studies ; Molecular Spectroscopy and Structure
Authors: Jiarui Cui | Yao Zhang | Jie Hao | Yan Ma | Jiali Men | Shibo Pan | Longguo Wu
Source: LWT (article, 2024-08-01)
Field: Chemistry — Analytical Chemistry

Utilizing wasserstein generative adversarial networks for enhanced hyperspectral imaging: A novel approach to predict soluble sugar content in cherry tomatoes The soluble sugar content of cherry tomatoes has a significant impact on their flavor, nutritional value, and physiological metabolism. Consequently, the development of a precise and sensitive high-spectral detection model for cherry tomato sweetness is essential for its industrial growth. However, challenges, such as the intricate nature of spectral features and low chemical content in samples, pose obstacles to this endeavor. In this study, the Wasserstein Generative Adversarial Network (WGAN) was employed to overcome these challenges and improve modeling fitting difficulties. After multiple iterations, WGAN successfully generated samples that closely resembled the original data. The results demonstrate that the performance of each model was significantly enhanced after the incorporation of the WGAN for auxiliary training. Notably, the improved dataset achieved Rc and Rp values of 0.8853 and 0.7719 for the CNN model, respectively. This study offers an innovative and efficient approach to detect soluble sugar content in cherry tomatoes and provides valuable insights into the application of artificial intelligence in the field of food and agricultural product detection. Hyperspectral imaging ; Sugar ; Generative adversarial network ; Generative grammar ; Content (measure theory) ; Artificial intelligence ; Adversarial system ; Computer science ; Pattern recognition (psychology) ; Deep learning ; Mathematics ; Chemistry ; Food science Spectroscopy and Chemometric Analyses ; Advanced Chemical Sensor Technologies ; Identification and Quantification in Food
Authors: Soheila Sharafinia | Alimorad Rashidi | A. Ebrahimi | Behnam Babaei | Mohammad Hassan Hadizadeh | Mehdi D. Esrafili | Mahnaz Pourkhalil
Source: Scientific Reports (article, 2024-10-24)
Field: Materials Science — Materials Chemistry

Enhanced VOCs adsorption with UIO-66–porous carbon nanohybrid from mesquite grain: A combined experimental and computational study In this study, adsorption of volatile organic compounds (VOCs) (here just gasoline vapor) by activated carbon- modified UIO-66 was investigated. First, activated carbon prepared from mesquite grain (ACPMG) and then UIO/ACPMG nanohybrid was synthesized by the solvothermal method. In following, the effect of main key parameters which effect on the surface and adsorption capacity such as the ratio of ACPMG to UIO-66 was studied. Physiochemical changes of as- synthesized samples were investigated by TGA, HR-TEM, PSD, SEM, EDX/MAP, BET, FT-IR, XRD, and XPS. It was found the UIO/ACPMG20% nanohybrid had the highest adsorption capacity (391.304 mg/g) for VOCs compared with the other samples, while the adsorption capacity of UIO-66, UIO/ACPMG10% nanohybrid, and UIO/ACPMG30% nanohybrid was 298.871, 309.523, and 320 mg/g respectively. UIO/ACPMG20% nanohybrid desorbed 285.71 mg/g of the adsorbed gasoline, which is an excellent result in desorption. So, the sample of UIO/ACPMG20% nanohybrid was selected as the optimum nano-adsorbent. In other hand, all the nano-adsorbent showed a rapid kinetic behavior for gasoline vapor adsorption and the maximum time for reaching a high adsorption capacity approximately was obtained in 20 min. Density functional theory calculations also performed to understand the adsorption characteristics of gasoline vapor on activated carbon-modified UIO-66. Adsorption ; Porosity ; Carbon fibers ; Chemical engineering ; Materials science ; Chemistry ; Composite material ; Organic chemistry ; Engineering Catalytic Processes in Materials Science ; Mesoporous Materials and Catalysis ; Zeolite Catalysis and Synthesis
Authors: Chironjit Kumar Shaha | Subarna Karmaker | Tapan Saha
Source: Heliyon (article, 2024-11-01)
Field: Chemistry — Organic Chemistry

Efficient adsorptive removal of levofloxacin using sulfonated graphene oxide: Adsorption behavior, kinetics, and thermodynamics Water pollution by antibiotic residues poses a potential threat to environmental and human health. Graphene-based materials are highly stable, recyclable and effective adsorbents for efficiently removing antibiotics from polluted water. In this study, the adsorption behavior of levofloxacin onto sulfonated graphene oxide (SGO) was investigated by varying the contact period, solution pH, adsorbent quantity, levofloxacin concentration, inorganic ions, and solution temperature. Spectroscopic and microscopic techniques were employed to confirm the adsorptive interaction between levofloxacin and SGO. The adsorption process was most accurately characterized by the pseudo-second-order kinetic model and the Langmuir isotherm model, as indicated by their high correlation coefficients (<i>R</i> <sup>2</sup>) and low root-mean-square error (RMSE) values. The maximal quantity of levofloxacin that can be adsorbed onto SGO was determined to be 1250 μmol/g at pH 4 and 25 °C using the Langmuir model. Thermodynamic studies reveal that the process of levofloxacin adsorption onto SGO is endothermic and spontaneous in nature. Taking into consideration the results of adsorption, desorption and regeneration studies, it is proposed that SGO can be applied as an economic viable agent for the adsorptive removal of levofloxacin from the aqueous environment. Kinetics ; Adsorption ; Graphene ; Oxide ; Thermodynamics ; Materials science ; Chemical engineering ; Chemistry ; Physical chemistry ; Organic chemistry ; Nanotechnology ; Physics ; Engineering Nanomaterials for catalytic reactions ; Adsorption and biosorption for pollutant removal ; Extraction and Separation Processes
Authors: Vishnu Sankar Sivasankarapillai | Atchaya Sundararajan | Muthusankar Eswaran | Ragupathy Dhanusuraman
Source: ES Energy & Environments (article, 2024-01-01)
Field: Materials Science — Electronic, Optical and Magnetic Materials

Hierarchical Activated Porous Activated Carbon Derived from Callistemon Leaf Biochar for Supercapacitor and Methylene Blue Removal Applications The present study focuses hierarchical porous activated carbon derived from the leaves of C. viminalis (Bottlebrush) plant through a simple KOH activation process. The activated carbon has been employed as electrode material for supercapacitor which showed promising specific capacitance of 283 F/g at a current density of 1 A/g. Activated carbon derived from C. viminalis can be employed as promising candidate for supercapacitor as well as dye removal applications. Biochar ; Activated carbon ; Methylene blue ; Supercapacitor ; Chemistry ; Activated charcoal ; Nuclear chemistry ; Chemical engineering ; Adsorption ; Organic chemistry ; Electrochemistry ; Pyrolysis ; Photocatalysis ; Catalysis ; Engineering Supercapacitor Materials and Fabrication
Authors: Alexander Muravsky | Anatoli Murauski
Source: Frontiers in Soft Matter (article, 2024-03-18)
Field: Materials Science — Electronic, Optical and Magnetic Materials

Q&amp;A of liquid crystal alignment: theory and practice We selected and summarized the most important aspects of liquid crystal alignment. Alignment by the surface profile and flat surface alignment are discussed as the main factors leading to the high-quality orientation of liquid crystals. The advanced level of understanding and formulation allows linking the alignment layer properties to the molecular structure of the alignment material. The paper reviews and combines the latest knowledge about liquid crystal alignment, dwells upon the relationship between the polar and azimuthal anchoring energy, explains the major particularities regarding anchoring measurements in the case of birefringent alignment materials with truly high azimuthal anchoring energy, and observes the current trends of water-friendly alignment materials and their application in geometrical phase device fabrication. Liquid crystal ; Materials science ; Theoretical physics ; Physics ; Optics Liquid Crystal Research Advancements ; Plant Reproductive Biology ; Advanced Materials and Mechanics
Authors: Lucas Q. Flagg | Whirang Cho | Jeremiah W. Woodcock | Ruipeng Li | Hyun Wook Ro | Dean M. DeLongchamp | Lee J. Richter
Source: Chemistry of Materials (article, 2024-01-31)
Field: Materials Science — Polymers and Plastics

Improved Organic Electrochemical Transistors via Directed Crystallizable Small Molecule Templating Organic electrochemical transistors (OECTs) are of great interest as biosensors and for flexible electronics applications. Historically, processing techniques have been widely used to improve the performance of polymers in organic electronics but have been underutilized in the field of OECTs. Here, we study the effects of a crystallizable small molecule template for improving the performance of poly(3-hexylthiophene-2,5-diyl) (P3HT)-based OECTs. We utilize 1,3,5-trichlorobenzene (TCB) as a crystallizable additive to induce directional crystallization during blade coating. This procedure results in an aligned, highly ordered, and moderately porous layer of the semiconducting polymer. We find that compared to neat P3HT solutions, films cast with TCB additive show a greater than 8× improvement in the steady state figure of merit for OECTs. Additionally, the optimum TCB loading produces anisotropic OECTs where the polymer chain aligned parallel to the current outperforms the perpendicular alignment by more than a factor of 10. We investigated the mechanism of this improvement and found that polymer alignment, polymer ordering, and film porosity all play a role in improving the device performance. Overall, these results demonstrate the importance of processing on the optimization of polymers for OECTs and suggest a route to greatly improve the performance of commercially available hydrophobic polymers. Materials science ; Polymer ; Organic electronics ; Nanotechnology ; Transistor ; Porosity ; Crystallization ; Coating ; Biosensor ; Chemical engineering ; Composite material Conducting polymers and applications ; Organic Electronics and Photovoltaics ; Advanced Memory and Neural Computing
Authors: Katharigatta N. Venugopala | Sandeep Chandrashekharappa | Pran Kishore Deb | Nizar A. Al‐Shar’i | Melendhran Pillay | Priya Tiwari | Deepak Chopra | Pobitra Borah | Rasoul Tamhaev | Lionel Mourey | Christian Lherbet | Bandar E. Al‐Dhubiab | Christophe Tratrat | Mahesh Attimarad | Anroop B. Nair | Nagaraja Sreeharsha | Raghu Prasad Mailavaram | Rashmi Venugopala | Viresh Mohanlall | Mohamed A. Morsy
Source: International Journal of Biological Macromolecules (article, 2024-06-24)
Field: Chemistry — Organic Chemistry

Identification of potent indolizine derivatives against Mycobacterial tuberculosis: In vitro anti-TB properties, in silico target validation, molecular docking and dynamics studies INHA ; Indolizine ; Chemistry ; Stereochemistry ; In silico ; In vitro ; Enzyme ; Docking (animal) ; Mycobacterium tuberculosis ; Biochemistry ; Tuberculosis ; Medicine Synthesis and Reactivity of Heterocycles ; Cancer therapeutics and mechanisms ; Tuberculosis Research and Epidemiology
Authors: Lina Li | Yunzhu Lu | Chengtao Wang | Lei Cheng
Source: Foods (article, 2024-05-01)
Field: Chemistry — Analytical Chemistry

Fabrication of Magnetic Molecularly Imprinted Polymers for Selective Extraction of Dibutyl Phthalates in Food Matrices In this study, a novel magnetic molecularly imprinted polymeric material (Fe<sub>3</sub>O<sub>4</sub>@MOF@MIP-160) with a metal-organic backbone (Fe<sub>3</sub>O<sub>4</sub>@MOF) carrier was prepared using dibutyl phthalate (DBP) as a template. The material can be used for the efficient, rapid, and selective extraction of trace amounts of phthalic acid esters (PAEs) in food and can detect them via gas chromatography-mass spectrometry (GC-MS). The synthesis conditions of the materials were optimized to prepare the Fe<sub>3</sub>O<sub>4</sub>@MOF@MIP160 with the highest adsorption performance. Transmission electron microscopy (TEM), Fourier Transform Infrared Spectra (FT-IR), Vibration Sample Magnetic (VSM), and the Brunauer-Emmett-Teller (BET) method were used to characterize the materials. Compared with Fe<sub>3</sub>O<sub>4</sub>@MOF and the magnetic non-imprinted polymeric material (Fe<sub>3</sub>O<sub>4</sub>@MOF@NIP), Fe<sub>3</sub>O<sub>4</sub>@MOF@MIP-160 possesses the advantages of easy and rapid manipulation of magnetic materials, the advantages of high specific surface area and the stability of metal-organic frameworks, and the advantages of high selectivity of molecularly imprinted polymers. Fe<sub>3</sub>O<sub>4</sub>@MOF@MIP-160 has good recognition and adsorption capacity for di-butyl phthalate (DBP) and diethylhexyl phthalate (DEHP): the adsorption capacity for DBP and DEHP is 260 mg·g<sup>-1</sup> and 240.2 mg·g<sup>-1</sup>, and the adsorption rate is fast (reaching equilibrium in about 20 min). Additionally, Fe<sub>3</sub>O<sub>4</sub>@MOF@MIP160 could be recycled six times, making it cost-effective, easy to operate, and time-saving as compared to traditional solid-phase extraction materials. The phthalate ester content in drinking water, fruit juice, and white wine was analyzed, with recoveries ranging from 70.3% to 100.7%. This proved that Fe<sub>3</sub>O<sub>4</sub>@MOF@MIP160 was suitable for detecting and removing PAEs from food matrices. Molecularly imprinted polymer ; Dibutyl phthalate ; Extraction (chemistry) ; Polymer ; Chemistry ; Fabrication ; Chromatography ; Molecular imprinting ; Organic chemistry ; Selectivity ; Medicine Analytical chemistry methods development ; Effects and risks of endocrine disrupting chemicals