jablonkagroup/rise_ai_scientists huggingface dataset:
Authors: Adam Camille Kouame | Aïssatou Coulibaly | N’guessan Verdier Abouo | Mamadou Coulibaly | Yao Denis N’Dri | N’Guessan Georges Amani
Source: Journal of Biosciences and Medicines (article, 2025-01-01)
Field: Chemistry — Analytical Chemistry

Artificial Neural Network (ANN) Modeling for Estimating the Glycemic Index of Traditional Ivorian Food The glycemic index (GI) is a qualitative indicator of the glycemic response of a carbohydrate food. Its variability is due to the composition of the food, which in turn is related to the technology applied to it. This study describes a data processing analysis method that allows the GI of food to be accurately predicted using a model. Data from the food composition table, combined with information from the table of GI values of foods, are processed using an artificial neural network (ANN) to produce a predicted value for the GI of the food. For the samples studied (n = 30), consisting of a variety of traditional dishes (base component ± accompanying sauce), r2 = 0.968, and the learning root mean square error analysis (learning RMSE) tends towards 0. The 7-9-1 neural structure (7 neurons in the input layer, 9 neurons in the hidden layer, and 1 neuron in the output layer) is the most appropriate neural model. During the test phase, it showed the highest R2, indicating a good predictive ability for the ANN method. These results suggest that the selected ANN has a good capacity to respond satisfactorily to an input that is not part of the data from the learning phase. This method, which is fast and inexpensive, compared to in vivo tests, is a valuable tool for predicting the GI of Ivorian traditional foods more effectively. Artificial neural network ; Glycemic index ; Index (typography) ; Artificial intelligence ; Computer science ; Statistics ; Medicine ; Glycemic ; Internal medicine ; Mathematics Spectroscopy and Chemometric Analyses ; Fuzzy Logic and Control Systems ; Artificial Intelligence in Healthcare
Authors: Oday Saleh Jumaa | Mahdi Massoud
Source: Biobacta Journal of Biochemistry and Molecular Biology (article, 2025-12-19)
Field: Chemistry — Spectroscopy

Identification of Hydrocarbons Characteristics Using Low-Power Laser Absorption Spectroscopy This study presents an experimental investigation into the detection of hydrocarbons using low-power laser absorption spectroscopy at 532 nm. Oil–water emulsions (0–4% v/v) were stabilized with a surfactant and analyzed in transmission. A hydrocarbon fingerprint was derived from the absorption band at 520–525 nm. The system demonstrated high sensitivity (&lt;0.5%), rapid response, and strong linear correlation with concentration (R² = 0.992). The method achieved a limit of detection (LOD) of 0.29% and a limit of quantification (LOQ) of 0.97%. These results highlight the suitability of compact diode-laser systems for low-cost environmental monitoring and industrial safety. Detection limit ; Analytical Chemistry (journal) ; Absorption spectroscopy ; Absorption (acoustics) ; Hydrocarbon ; Spectroscopy ; Laser Spectroscopy and Laser Applications ; Laser-induced spectroscopy and plasma ; Spectroscopy Techniques in Biomedical and Chemical Research
Authors: Miaomiao Xu | Xiaoming Chen | Jian Ma | Xinglin Yang
Source: Biophysics Reports (article, 2025-01-01)
Field: Chemistry — Spectroscopy

Chemical dissection of sterol and bile acid signaling via clickable photoaffinity probes Sterols and bile acids, traditionally viewed as structural components and digestive surfactants, have emerged as critical signaling molecules involved in diverse physiological processes, including metabolism, immunity, cancer, and host-microbiota interactions. Despite their importance, the full spectrum of proteins that interact with these metabolites remains incompletely defined. Clickable photoaffinity probes have revolutionized our ability to systematically profile sterol and bile acid-binding proteins in living systems. These bifunctional probes, incorporating a photo-crosslinker and a bioorthogonal handle, enable covalent capture and enrichment of probe-interacting proteins for proteomic identification and binding site mapping. Here, we review the design principles and applications of sterol and bile acid probes in target identification and mechanistic studies. We highlight key discoveries that illuminate how cholesterol and bile acid derivatives engage diverse protein targets, including nuclear receptors, ion channels, transporters, and virulence regulators, to influence cellular and microbial physiology. Together, these advances underscore the power of chemical biology tools to decode metabolite signaling networks and identify therapeutic targets at the interface of metabolism, immunity, cancer, and microbial ecology Chemistry ; Photoaffinity labeling ; Sterol ; Click chemistry ; Dissection (medical) ; Bile acid ; Biochemistry ; Receptor ; Combinatorial chemistry ; Biology ; Cholesterol ; Anatomy Analytical Chemistry and Chromatography ; Mass Spectrometry Techniques and Applications ; Advanced biosensing and bioanalysis techniques
Authors: Prakash Kumar | Gajanan Anne | S. Ramesh | S. Aditya Kudva | M. R. Ramesh | Mrityunjay Doddamani | Ashwini Prabhu | Sandeep Sahu
Source: Scientific Reports (article, 2025-10-16)
Field: Materials Science — Biomaterials

High-pressure torsion of biodegradable Mg−Zn−Mn alloy and investigate mechanical and corrosion behaviour Considering their biodegradability in physiological environments and similar elastic modulus to natural bone, magnesium alloys have generated a lot of interest as biodegradable implant materials. Their poor corrosion resistance is primarily a result of the inhomogeneous distribution of their second phase, which limits their clinical application. High pressure torsion (HPT) one of the severe plastic deformation techniques which provides an opportunity to process materials with low formability such as magnesium at room temperature. The present study HPT is conducted for Mg-Zn-Mn alloy up to ten revolutions at room temperature. Optical, scanning, and transmission electron microscopes were used to examine the microstructures of base material (BM) and ten revolution HPT samples. Significant microhardness improvement was observed in HPT N10 samples (222 Hv) as compared to BM samples (68 Hv). It was determined that the improvement in microhardness was primarily due to dislocation strengthening, fine grain strengthening, and second phase strengthening. Potentiodynamic polarisation and electrochemical impedance spectroscopy (EIS) were used in a simulated body fluid (SBF) solution to assess the corrosion behaviour. When compared to the BM sample (0.0243 mm/y), the corrosion resistance of the HPT N10 sample (0.0012 mm/y) increased significantly. This was mostly due to the smaller grain size and uniform dispersion of the secondary phases, which result in a uniform corrosion. Further, obtained data from the cytotoxicity assay carried out using the MTT method indicated the compatibility of the Mg-Zn-Mn alloy on MG-63 osteoblast-like cells, further substantiating its safety on the bone cells. Corrosion ; Severe plastic deformation ; Alloy ; Indentation hardness ; Formability ; Microstructure ; Torsion (gastropod) ; Dielectric spectroscopy ; Magnesium alloy Magnesium Alloys: Properties and Applications ; Aluminum Alloys Composites Properties ; Metal and Thin Film Mechanics
Authors: Carmen Sousa | Xichang Dong | Ria Broer | Tjerk P. Straatsma | Coen de Graaf
Source: Physical Chemistry Chemical Physics (article, 2025-01-01)
Field: Materials Science — Materials Chemistry

The overlapping fragment approach for non-orthogonal configuration interaction with fragments The non-orthogonal configuration interaction with fragments (NOCI-F) approach is extended opening the possibility to study intramolecular processes and materials with covalent or ionic lattices. So far, NOCI-F has been applied to study intermolecular energy and electron transfer employing ensembles of fragments that do not have atoms or bonds in common. The here presented approach divides the target system into two overlapping fragments that share one or more atoms and/or one or more bonds. After the construction of a collection of (multiconfigurational) fragment wave functions in a state specific optimization procedure, the fragment wave functions are combined to form many-electron basis functions for the non-orthogonal configuration interaction of the whole system. The orbitals in the overlapping fragment are defined by a corresponding orbital transformation of the fragment orbitals through a singular value decomposition. The overlapping fragments approach is first illustrated for a model system and then used to highlight some possible applications of NOCI with overlapping fragments. The results of excited state diffusion in transition metal oxide, intramolecular singlet fission and magnetic interactions in organic biradicals and ionic compounds are discussed. Fragment (logic) ; Computer science ; Chemistry ; Stereochemistry ; Algorithm Enzyme Structure and Function ; Protein Structure and Dynamics ; Nuclear Materials and Properties
Authors: Mohamed Berrahou | Mehdi Zahraoui | Kamel Hocine | S.C. Djebbar | Y. Guermit | Hayet Benzineb
Source: Acta Polytechnica (article, 2025-05-07)
Field: Materials Science — Materials Chemistry

Influence of localised corrosion shape on adhesive damage and a bonded assembly under thermo-mechanical loading This study explores the damage prediction of repairs on bonded assemblies through a two-part analysis: simulation and experimentation. The effects of corrosion geometry on adhesive and plate damage were evaluated. In the first part, a three-dimensional finite element method (FEM) was used to analyse a cracked and corroded AL 2024 T3 alloy with a V-notch under thermo-mechanical loading. The analysis included calculating the stress intensity factor (SIF) at the crack tip in mode I at thermo-viscoelastic state, assessing the influence of corrosion geometry, determining the damaged area ratio (DR) for various adhesive configurations, optimising the patch shape for repairs, and examining the effects of crack depth on SIF.The second part involved an experimental investigation on the same bonded assembly under identical conditions. The findings reveal that the circular corrosion shape has minimal impact compared to the square shape, while the rectangular composite patch demonstrated superior performance as an optimal repair solution. Adhesive ; Materials science ; Corrosion ; Composite material ; Layer (electronics) Material Properties and Failure Mechanisms ; Material Properties and Applications ; Polymer Science and Applications
Authors: Dini Rizqi Dwi Kunti Siregar | M Syukri Surbakti | Fadhli | Zakaria | Susilawati | Hikmal Akbar
Source: Journal of Technomaterials Physics (article, 2025-12-31)
Field: Chemistry — Inorganic Chemistry

Real-Time Ethanol Monitoring System for Palm Sap Fermentation Using a MiCS-5524 Gas Sensor and Arduino Uno This study aims to develop a real-time alcohol monitoring instrument for palm sap fermentation using the MiCS-5524 gas sensor integrated with an Arduino Uno. The system consists of the MiCS-5524 sensor, an Arduino Uno microcontroller, and a 16×2 I2C LCD for real-time display. Sensor calibration was performed using ethanol solutions at 10%, 20%, 30%, 40%, 50% and 60% to establish a linear regression model relating sensor resistance to ethanol concentration. Fermentation monitoring was carried out for 72 hours, with measurements taken every 24 hours. Sensor outputs were converted from ADC values into voltage, resistance, and ethanol concentration using the calibration equation. The calibration yielded a strong linear correlation (R² = 0.982). Fermentation tests showed a consistent increase in ethanol concentration, reaching 53.9% after 72 hours. Comparison with a digital alcohol meter produced relative errors ranging from 2.8% to 6.4%, demonstrating good accuracy, low drift, and stable sensor response. Overall, the developed instrument effectively measures ethanol concentration in palm sap fermentation in real time. Its simple configuration, low cost, and reliable performance make it suitable for small-scale palm sap processing, quality control, and laboratory applications. Further improvements, such as environmental compensation and IoT-based monitoring, are recommended to enhance system performance. Fermentation ; Calibration ; Ethanol fermentation ; Arduino ; Ethanol ; Ethanol fuel ; Alcohol ; Calibration curve Coconut Research and Applications ; Advanced Chemical Sensor Technologies ; Edible Oils Quality and Analysis
Authors: Amel Habeeb Assi
Source: Iraqi journal of oil and gas researches (article, 2025-04-01)
Field: Chemistry — Analytical Chemistry

A Comprehensive Study on the Stability of Emulsions in the Oil Industry Using Ecologically Materials Sustainable products are those that offer economic, social, and environmental benefits while safeguarding public health and the environment throughout their entire lifecycle, from raw material extraction to final disposal.Since the beginning of human understanding, technologies and societal expectations have continued to evolve.Therefore, sustainable products must constantly adapt to social and environmental diversity.In this study, ground Crushed palm leaves, sider leaves, egg shells and orange peels were utilized as an emulsifying agent to enhance the stability of petroleum emulsions, whether direct or reverse.The results show that using quantities of (5-15) grams supports the stability of the emulsions, indicated by the size of the separated portion within the API.The stability of the emulsions was assessed over a period ranging from 24 hours to 7 days.Compared to Carboxyl Methyl Cellulose (CMC), ground Crushed palm leaves performed the best, especially when 15 grams were added.Additionally, ground Crushed palm leaves and sider leaves acted as a density reducer and filtration agent, and also contributed to increased viscosity and gel strength.The composition of cellulose in egg shells may serve as an alternative to carboxymethyl cellulose for increasing viscosity. Stability (learning theory) ; Petroleum industry ; Raw material ; Production (economics) ; Food industry Petroleum Processing and Analysis
Authors: Yunfan Liu | Xiaorong Cai | Meimei Wang | Xiaolin Wang | Qingbo He | Changhui Li | Xifan Ding | Jing Han | Mingjiang Jin | Jiannan Liu | Xuejun Jin
Source: Device (article, 2025-08-21)
Field: Materials Science — Materials Chemistry

Shape memory alloy-based probe for measuring elastic modulus in biological tissues in the kPa–GPa range Shape-memory alloy ; Materials science ; Elastic modulus ; Alloy ; Range (aeronautics) ; Composite material ; Modulus Shape Memory Alloy Transformations ; Photoacoustic and Ultrasonic Imaging ; Ultrasound Imaging and Elastography
Authors: Eliana C. Guarda | Cláudia F. Galinha | Gabriele Pasculli | Anouk F. Duque | Maria A.M. Reis
Source: Natural Sciences (article, 2025-10-01)
Field: Materials Science — Biomaterials

Monitoring Polyhydroxyalkanoates (PHA) Production by Mixed Microbial Cultures Using 2D Fluorescence Spectroscopy: Impact of Operating Conditions ABSTRACT Polyhydroxyalkanoates (PHA) are biopolymers produced intracellularly from low‐cost and renewable feedstocks, whose production is usually assessed through laborious and offline tools. Two‐dimensional (2D) fluorescence spectroscopy is a noninvasive and nondestructive tool that can be used for real‐time monitoring of the biological systems producing PHA, without using solvents. Through projection to latent structures (PLS) modeling, models can be developed aiming at real‐time monitoring of the intracellular PHA content throughout the process stages where it is produced. This work shows the possibility of using fluorescence‐based models to monitor the intracellular PHA content under different operating conditions and during both stages of PHA production—culture selection (Stage 2) and PHA accumulation (Stage 3). Good PHA predictions were achieved regardless of the stage and operating conditions studied in the present work. The models developed for each specific operating condition present better PHA prediction abilities compared to the overall model (average errors ca. 4.0% and 5.0% g PHA /g TS , respectively). These results demonstrate the potential of optimizing the PHA production processes by better monitoring and controlling the systems, enabling the detection of the PHA maximum content while avoiding its consumption. Thus, losses of process productivity due to PHA consumption will be avoided. Polyhydroxyalkanoates ; Production (economics) ; Fluorescence spectroscopy ; Process (computing) ; Intracellular ; Fluorescence ; Selection (genetic algorithm) biodegradable polymer synthesis and properties ; Microplastics and Plastic Pollution ; Polymer-Based Agricultural Enhancements
Authors: Puneet Kumar | M Navya | Potnuru Sai Lalitesh | R. Nikitha | T. Rama Rao
Source: International Journal for Research Trends and Innovation (article, 2025-01-01)
Field: Chemistry — Organic Chemistry

EXPLORING MOLECULAR DOCKING: TECHNIQUES, TOOLS, AND THERAPEUTIC INSIGHTS Molecular docking is a vital computational technique in drug discovery and structural biology, used to predict the interaction between small molecules and their biological targets.This review explores the fundamental principles of molecular docking, highlighting its main types-rigid and flexible docking-and the algorithms that drive them.A comparative overview of widely used docking tools such as AutoDock, AutoDock Vina, Biovia Discovery Studio Visualizer and Open babel is provided.The advantages of molecular docking, including its efficiency, scalability, and cost-effectiveness, are discussed alongside key challenges such as scoring accuracy, receptor flexibility, and solvation effects.Finally, the review outlines major applications across drug development, virtual screening, and biomolecular interaction studies, emphasizing the role of docking in advancing modern biomedical research. Docking (animal) ; Computational biology ; Computer science ; Data science ; Biology ; Medicine Click Chemistry and Applications
Authors: Jianlin Cheng | Rajan Gyawali | Ashwin Dhakal
Source: Research Square (preprint, 2025-07-22)
Field: Materials Science — Materials Chemistry

Multimodal deep learning integration of cryo-EM and AlphaFold3 for high-accuracy protein structure determination Deep learning ; Artificial intelligence ; Computer science Enzyme Structure and Function ; Protein Structure and Dynamics ; Advanced Electron Microscopy Techniques and Applications
Authors: І. Д. Фартушний | Anatolii Kulyk | Ольга Мельник
Source: Економічний вісник Національного технічного університету України «Київський політехнічний інститут» (article, 2025-06-30)
Field: Chemistry — Analytical Chemistry

МОДЕЛЮВАННЯ ТА ПРОГНОЗУВАННЯ ВАЛОВОГО НАДОЮ МОЛОКА З ВИКОРИСТАННЯМ СУЧАСНИХ МЕТОДІВ АНАЛІЗУ ЧАСОВИХ РЯДІВ У статті розглянуто підходи до моделювання та прогнозування валового надою молока на основі сучасних методів аналізу часових рядів. Розвиток методів прогнозування в агропромисловому секторі є важливим завданням, оскільки ефективне управління виробництвом молока дозволяє оптимізувати ресурси, зменшити втрати та підвищити рентабельність підприємств. У дослідженні проведено аналіз даних про надої молока за попередні роки, виявлено основні тенденції та сезонні закономірності. Для реалізації прогнозних моделей використано два підходи: SARIMAX (Seasonal AutoRegressive Integrated Moving Average with eXogenous factors) та Prophet – інструмент для роботи з часовими рядами, що дозволяє враховувати сезонність, свята та довгострокові тренди. Проведено порівняльний аналіз точності цих моделей, використовуючи такі метрики оцінювання, як RMSE (середньоквадратична похибка), MAE (середня абсолютна похибка), MAPE (середня абсолютна похибка) та MASE (масштабована абсолютна відносна похибка). Результати дослідження показали, що модель Prophet продемонструвала вищу точність прогнозування, особливо щодо довгострокового тренду та сезонних змін. Це підтверджується нижчими значеннями метрик похибки у порівнянні з SARIMAX. Аналіз компонент моделі виявив чітку сезонність у зміні надою молока: максимальні обсяги спостерігаються у літньо-осінній період, тоді як зимові місяці характеризуються спадом виробництва. Прогнозування на два роки вперед вказує на позитивний тренд зростання валового надою молока, що може бути результатом покращення технологій утримання худоби, ефективнішого використання кормової бази та інших факторів. Водночас, аналіз довірчих інтервалів показує, що з розширенням горизонту прогнозування невизначеність зростає, що необхідно враховувати при ухваленні управлінських рішень. Отримані результати можуть бути використані для планування виробничих процесів у молочному секторі, управління запасами кормів та визначення оптимальних стратегій розвитку підприємств. Mean squared error ; Autoregressive model ; Autoregressive integrated moving average ; Moving average ; Noise (video) Spectroscopy and Chemometric Analyses ; Remote Sensing in Agriculture ; Smart Agriculture and AI
Authors: Doug Craig | S. Abas | Brynne K Riehl | Winner Pathak | Joshua W. Hollett
Source: Spectroscopy Journal (article, 2025-11-04)
Field: Chemistry — Analytical Chemistry

Analysis of Malate and Other Di- and Tricarboxylic Acids Using Capillary Electrophoresis and Laser-Induced Photoluminescence Detection After Complexation with Europium Tetracycline Fumarate, succinate, maleate, dihydroxyfumarate, D–tartarate, L–tartarate, DL–tartarate, L-malate, D-malate, oxaloacetate, citrate, and DL-isocitrate in the 5–100 μM concentration range were incubated in 12.5 mM HEPES/25 mM TRIS base containing 200 μM Eu3+–tetracycline and 60% (v/v) formamide (pH unadjusted). After 30 min of incubation, they were separated at 4 °C by capillary electrophoresis utilizing laser-induced luminescence detection with 12.5 mM HEPES/25 mM TRIS base containing 60% formamide as the running buffer. All analytes yielded peaks, with the exception of fumarate, succinate, and maleate. L-Malate was detected down to 100 nM. The main component of this study was the analysis of malate. The objective was to develop a stereoselective methodology for the detection of L-malate. This was achieved by varying the formamide concentration and separation temperature. When the temperature was increased to 22 °C and the formamide concentration decreased to 40%, the sensitivity for L-malate was diminished about 10-fold, but that for D-malate was eliminated. This combination of conditions allowed for the stereospecific analysis of L-malate. Formamide ; Capillary electrophoresis ; Europium ; Tris ; Analyte ; Electrophoresis ; Base (topology) ; Quantitative analysis (chemistry) Analytical chemistry methods development ; Microfluidic and Capillary Electrophoresis Applications ; Electrochemical sensors and biosensors