jablonkagroup/rise_ai_scientists huggingface dataset:
Authors: Rongguang Li | Junqi Zhao | Ling Sun | Long Jin | S.-C. Chen | Lihui Zheng
Source: Energies (article, 2025-07-02)
Field: Chemistry — Analytical Chemistry

Screening Decommissioned Oil and Gas Pipeline Cleaners Using Big Data Analytics Methods Traditional methods, such as full-factorial, orthogonal, and empirical experiments, show limited accuracy and efficiency in selecting cleaning agents for decommissioned oil and gas pipelines. They also lack the ability to quantitatively analyze the impact of multiple variables. This study proposes a data-driven optimization approach to address these limitations. Residue samples from six regions, including Dalian and Shenyang, were analyzed for inorganic components using XRD and for organic components using GC. Citric acid was used as a model cleaning agent, and cleaning efficiency was tested under varying temperature, agitation, and contact time. Key variables showed significant correlations with cleaning performance. To further quantify the combined effects of multiple factors, multivariate regression methods such as multiple linear regression and ridge regression were employed to establish predictive models. A weighted evaluation approach was used to identify the optimal model, and a method for inverse prediction was proposed. This study shows that, compared with traditional methods, the data-driven approach improves accuracy by 3.67% and efficiency by 82.5%. By efficiently integrating and analyzing multidimensional data, this method not only enables rapid identification of optimal formulations but also uncovers the underlying relationships and combined effects among variables. It offers a novel strategy for the efficient selection and optimization of cleaning agents for decommissioned oil and gas pipelines, as well as broader chemical systems. Big data ; Pipeline (software) ; Analytics ; Petroleum engineering ; Environmental science ; Computer science ; Waste management ; Data science ; Engineering ; Data mining ; Operating system Petroleum Processing and Analysis ; Non-Destructive Testing Techniques ; Infrastructure Maintenance and Monitoring
Authors: Mbulelo Ngqase | Willie Nheta | Maje Phasha | Takalani Madzivhandila | Xiaowei Pan
Source: Preprints.org (preprint, 2025-05-13)
Field: Materials Science — Materials Chemistry

Effect of Casting Shakeout Temperature on Residual Stresses of Hypoeutectic High Chromium Iron Alloys Using Hole-Drilling Method Attention on residual stress (RS) development, magnitude, and distribution on abrasive wear materials, i.e., high chromium (Cr) iron alloys, has been minimal, even though these materials are prone to tearing or inferior mechanical properties because of distortion during manufacturing processes, such as casting and heat treatment, leading to premature failure of cast components. Identification of the source and succeeding management of RS provides an opportune possibility to enhance the product quality. In the current study, the as-cast hypoeutectic irons of ASTM A532, Type A, Class III, 25% Cr, i.e., sample A (S/A) and sample B (S/B), were cast at 1384 and 1390 degrees Celsius (oC) and allowed to solidify and cool for approximately 1645 and 1295 minutes (mins), respectively. Thus, the shakeout temperatures of S/A and S/B cast products were established to be approximately 60 and 180oC respectively. Resultant RS and macrohardness were determined at ambient temperatures using the hole-drilling method (HDM) and Brinell hardness (BH) tester machines, respectively. Higher hardness values of 600BHN were established on S/B compared to 526BHN for S/A. In addition, casting shakeout at higher temperatures, i.e., 180oC on S/B, yielded higher magnitudes of RS distribution compared to 60oC shakeout for S/A. Eutectic system ; Metallurgy ; Materials science ; Drilling ; Casting ; Chromium ; Residual ; Hole drilling method ; Residual stress ; Alloy ; Computer science Metal Alloys Wear and Properties ; Welding Techniques and Residual Stresses ; Microstructure and Mechanical Properties of Steels
Authors: Adan Sultan | Amani Zoabi | Anna Morshin | Ori Shalev | Philip Lazarovici | Katherine Margulis
Source: Molecular Pharmaceutics (article, 2025-09-02)
Field: Chemistry — Spectroscopy

Antitumor Activity of Alexidine Dihydrochloride Nanocarriers in Renal Cell Carcinoma Renal cell carcinomas (RCC) have recently been shown to exhibit a high abundance of phosphatidylglycerols, which are products of the protein-tyrosine phosphatase mitochondrial 1 enzyme (PTPMT1) and precursors of cardiolipins. Effective treatments for RCC are still in need. This study evaluates the therapeutic effect of PTPMT1 inhibition using the poorly water-soluble inhibitor alexidine dihydrochloride, which has not previously been proposed for RCC treatment. Considering that this inhibitor is poorly water-soluble and has inconsistent antitumor activity in its pure form due to solubility limits, we incorporated it in nanocarriers composed of phosphatidylcholine and cholesterol. These solvent-free nanocarriers had an average size of 66 nm, a drug loading capacity of 21%, an encapsulation efficiency of 99%, a positive surface charge, and excellent storage stability. We assessed their safety and efficacy in two human RCC cell lines, 786O and A498, alongside the human non-neoplastic kidney cell line HEK293 as a control. Results revealed a marked antitumor activity of the nanocarriers and selectivity toward highly metabolically active RCC cells. Thus, after only 24 h of treatment, a significant decrease in the viability of 786O cells was recorded, while A498 and control cells exhibited only minimal reductions in viability. Advanced mass spectrometry imaging (DESI-MSI) revealed that untreated 786O cells had significantly higher levels of phosphatidylglycerols, cardiolipins, and 4-hydroxynonenal glutathione compared to A498 and HEK293. Treatment with nanocarriers markedly impacted the levels of these metabolites in RCC cells. In conclusion, RCC tumors with upregulated phosphatidylglycerol metabolism may be particularly sensitive to PTPMT1 inhibition by nanocarriers. Nanocarriers ; Renal cell carcinoma ; Chemistry ; Pharmacology ; Cancer research ; Medicine ; Internal medicine ; Drug Mass Spectrometry Techniques and Applications ; Enzyme function and inhibition ; Computational Drug Discovery Methods
Authors: Л. М. Мосула | Yu. V. Olishchuk
Source:  (article, 2025-01-01)
Field: Chemistry — Organic Chemistry

SEARCH FOR COMPOUNDS WITH ANTITUMOUR ACTIVITY AMONG 5-ISATINYLIDENESUBSTITUTED RHODANINE DERIVATIVES WITH BENZOTHIAZOLE MOIETY IN THE MOLECULES Introduction. The rhodanine scaffold is a well-known privileged heterocycle in Drug Development. Its derivatives have shown a broadspectrum of biological activity, including anticancer properties.The aim of the work is assessment of the antitumour potential of 5-isatinylidene derivatives of N-(4-oxo-2-thioxothiazolidin-3-yl)-2-(2- oxobenzo[d]thiazol-3(2H)-yl)acetamide according to the prediction criteria via the online service.Materials and methods. The series of compounds contains 17 derivatives. In silico predictions of the affinity of molecules to the biotargets and determination of their structural similarity to known drugs with establishment of the ATC code was performed using web tool SuperPred 3.0.Results and discussion. The potential biological activity of derivatives 4–17 was compared with the in vitro efficacy of the coreheterocycle, previously synthesized compounds 1–3 and the known effect of the drug Sutent (Pfizer Inc., USA). We determined the importantrole of 5-isatinylidene moiety on the increase of the probable antitumour activity in comparison to the unsubstituted core heterocycle. We established the group structural similarity to antitumour agents. The commonly predicted targets are Cathepsin D, Nuclear factor NF-kappa-Bp105 subunit і Cyclin-dependent kinase 5/CDK5 activator 1 with binding probabilities in the range of 85.32–99.76% (Model accuracy ˃90%).Conclusions. The highest probability of structural similarity to antineoplastic drugs is predicted for the compound 4 (33.43%), and compound 5 is considered a potential multi-hitter. The most prospective for Drug Development are compounds 4, 6, 11 with potential activity 97.04%, 97.87% and 99.76%, respectively to targets CDK5, NF-kB1 p105, Cath-D (Model accuracy 93.0–98.95%). For hit compoundsaffinity for common targets is predicted to be higher than for previously studied compounds and Sutent. The prediction results confirmed the viability of further research. The obtained information could be of benefit to the design of new, effective small molecules with anticancerpotential. Moiety ; Rhodanine ; Benzothiazole ; In silico ; Quantitative structure–activity relationship ; Molecule ; Structural similarity ; Structure–activity relationship ; In vitro Synthesis and biological activity ; Synthesis and Characterization of Heterocyclic Compounds ; Synthesis and Reactions of Organic Compounds
Authors: В. А. Лавриненко | Xue Han | Alina Fatianova | Оlga I. Yarovaya
Source: NEUROSCIENCE FOR MEDICINE AND PSYCHOLOGY (article, 2025-04-24)
Field: Chemistry — Organic Chemistry

EFFECT OF A QUINAZOLINE ALKALOID ANALOGUE ON MICE BEHAVIORAL PATTERNS IN THE OPEN FIELD TEST Relevance Intervertebral discs are complexly organized structural units of the spinal column.Maintaining normal metabolism inside the discs is one of the key areas in preventing many clinically significant lesions affecting the entire spinal complex.Objective.To substantiate the effectiveness of a complex physiotherapeutic method for treating lumbar intervertebral disc herniations using caripazim in the context of rehabilitation in the subacute period.Materials and methods.Restorative treatment of lumbar intervertebral disc herniations was performed in 54 cases (control group, n=26; main group, n=28using complex physiotherapy treatment (CPT) with caripazim).The main group included patients who received CPT with caripazim.The control group received physiotherapy, including magnetic therapy (Magofon device) and Trabet current therapy (BTL-5000 device), light therapeutic massage.The average age of patients who underwent rehabilitation treatment was 54.32.76 years.The method of performing the procedure of electrophoresis of caripazim consisted in the introduction of the drug by electrophoresis, from the positive pole.The solution is prepared immediately before the procedure at the rate of 10 ml of physiological solution per 1 bottle of the drug.To enhance the effect, one drop of dimexide is added to it.An electrode with caripazim is applied to the lumbar region, and an electrode with a 2.4% solution of euphyllin is applied to the neck region.The temperature of the pads should be in the range of 37-39 Celsius.The duration of the procedure is 20 minutes.Results obtained and their discussion.Thus, the analysis of the results of studies conducted in representative groups, using clinical methods and standardized tests, indicates that the inclusion, in the treatment of patients with intervertebral herniated discs of the lumbar spine, complex physiotherapeutic treatment using caripazim is accompanied by significant effectiveness of rehabilitation recovery.Conclusion.The proposed complex physiotherapeutic method using caripazim can be recommended for rehabilitation treatment of intervertebral hernias of the lumbar spine. MDX .. 1 , .. 1,3,4, .. 2 1 ... , -, , 2 .. 3 , -, - .... Alkaloid ; Open field ; Test (biology) ; Quinazoline ; Field (mathematics) ; Computer science ; Mathematics ; Chemistry ; Biology ; Medicine ; Stereochemistry ; Botany ; Internal medicine Quinazolinone synthesis and applications ; Ion channel regulation and function ; Neurotransmitter Receptor Influence on Behavior
Authors: Sachita Gavade | Snehal Salunke | Divya Waghmode | Namdeo Shinde
Source: International Journal of Pharmaceutical Research and Development (article, 2025-07-01)
Field: Materials Science — Materials Chemistry

Beyond conventional dosage forms: Foam-based systems for dermatological, wound healing, and mucosal drug delivery Foam-based drug delivery systems represent a significant advancement beyond conventional dosage forms, offering unique physicochemical and therapeutic advantages for dermatological, wound healing, and mucosal drug administration. These systems utilize gas-liquid or gas-solid dispersions to create low-density, highly spreadable formulations that enhance drug penetration, patient comfort, and adherence, particularly in sensitive or inflamed skin conditions and hard-to-reach areas. In dermatology, foam formulations have demonstrated superior therapeutic efficacy, such as a 30% improvement in psoriasis treatment compared to traditional topicals, and are especially beneficial for disorders like eczema due to improved skin coverage and hydration For wound healing, foam dressings often composed of biocompatible polymers and sometimes loaded with antimicrobials or growth factors provide a moist environment, absorb exudate, and facilitate controlled drug release, accelerating tissue regeneration and reducing infection risk. Mucosal delivery benefits from foam’s mucoadhesive properties and rapid drug release, as seen in multi-layered systems that improve peptide permeation and bioavailability. Recent innovations include propellant-free foams, nanotechnology integration, and tailored polymer compositions to optimize stability, drug release, and patient outcomes. Collectively, foam-based systems are poised to transform topical and mucosal therapies by enhancing bioavailability, safety, and patient quality of life. Drug delivery ; Drug ; Biocompatible material ; Dosage form ; Psoriasis ; Delivery system ; Targeted drug delivery Pickering emulsions and particle stabilization ; Advancements in Transdermal Drug Delivery ; Advanced Drug Delivery Systems
Authors: Gianluca Gerardi | C. Alba‐Simionesco | Manon Pépin | Anne Davaille
Source: Research Square (preprint, 2025-07-21)
Field: Chemistry — Inorganic Chemistry

Interplay between gelation and glass formation in silica nanoparticle colloids Colloid ; Nanoparticle ; Materials science ; Chemical engineering ; Nanotechnology ; Engineering Pigment Synthesis and Properties ; Adsorption, diffusion, and thermodynamic properties of materials ; Mineralogy and Gemology Studies
Authors: Andi Ahmad Taufiq | Hanum Zalsabilah Idham | M. Firman | Andi Baso Kaswar | Dyah Darma Andayani | Muhammad Fajar B | Abdul Muis Mappalotteng | Andi Tenriola
Source: JITK (Jurnal Ilmu Pengetahuan dan Teknologi Komputer) (article, 2025-12-02)
Field: Chemistry — Analytical Chemistry

CLASSIFICATION OF PAPAYA NUTRITION BASED ON MATURITY WITH DIGITAL IMAGE AND ARTIFICIAL NEURAL NETWORK Papaya is a tropical fruit with high nutritional content and significant health benefits. Nutritional components such as sugars, vitamin C, and fibre are strongly influenced by ripeness level. Identifying these nutrients usually requires laboratory tests that are time-consuming and rely on sophisticated equipment. Previous studies have focused on classifying ripeness levels, yet none have specifically addressed the classification of nutritional content. This study proposes a classification system for papaya nutrition based on ripeness using digital image processing and artificial neural networks (ANN). The method consists of six stages: image acquisition, preprocessing, segmentation, morphology, feature extraction, and classification with a trained ANN model. Experiments were conducted to evaluate feature combinations, including colour and texture features. The combination of LAB colour features and texture features-contrast, correlation, energy, and homogeneity-produced the best results. Testing on 75 images achieved an average precision of 97.22%, recall of 96.67%, F1-Score of 96.80%, and accuracy of 97.33%, with an average computation time of 0.02 seconds per image. These findings indicate that the proposed method provides fast and highly accurate classification of papaya’s nutritional content, offering a practical alternative to laboratory testing. Nevertheless, the study is limited by the relatively small dataset and controlled acquisition environment. Future research should extend the dataset, incorporate deep learning approaches, and validate performance under real-world conditions to enhance robustness and generalization Ripeness ; Artificial neural network ; Pattern recognition (psychology) ; Image processing ; Robustness (evolution) ; Feature (linguistics) ; Digital image Spectroscopy and Chemometric Analyses ; Smart Agriculture and AI ; Digital Imaging for Blood Diseases
Authors: P. S. Ahuja | Manish Bhardwaj | Sumit Kumar | Sanju Choudhary
Source: SKIT Research Journal (review, 2025-04-30)
Field: Chemistry — Analytical Chemistry

Classification and Analysis of Medicinal Plants Using Deep Learning – A Review Correct drugs should be administered in dealing with the disease appropriately.Since allopathic medicine accelerates relief, it is not meant to deal radically with the root causes of disease manifestation.Ayurvedic drugs take steps directed at the root cause by establishing long-term solutions to restore health holistically.For accurate identification and classification of these plants represent a key factor for improving Ayurvedic medicinal products in modern health care delivery.It deals with the concern of classification and identification of Ayurvedic medicinal plants using advanced deep learning techniques.In this case, we utilized the methodology of Convolutional Neural Networks (CNNs), which analyze image data about medicinal plants, thereby allowing accurate classification to take place.This paper also integrates several methods-Fuzzy C-means clustering, and H-Gabor filters-for enhanced feature extraction and segmentation.By taking a comprehensive Medicinal Plant Data set, the approach facilitates identification and promotes the better usage of Ayurvedic resources.The final finding drawn from the conducted research on plant-based medicine, incorporating traditional knowledge, open prospects for future innovations for improvement. Traditional medicine ; Computer science ; Artificial intelligence ; Psychology ; Medicine Spectroscopy and Chemometric Analyses ; Advanced Chemical Sensor Technologies ; Traditional Chinese Medicine Studies
Authors: KEHINDE ABDLATEEF MOSHOOD | MOSHOOD KEHINDE ABDLATEEF | GUILHERME JOSE DE CASTILHO | WILLIAM DENNER PIRES FONSECA
Source:  (review, 2025-01-28)
Field: Materials Science — Materials Chemistry

EMULSION FORMATION, CHARACTERIZATION AND DEMULSIFICATION TECHNIQUES - A REVIEW Emulses de gua em leo so geradas durante atividades de explorao e refino de petrleo bruto.Eles representam riscos operacionais para as instalaes devido corroso e exigem maior comprometimento econmico devido ao custo da separao.Assim, separar a fase aquosa da emulso do petrleo bruto antes dos processos de refino e transporte uma rea de interesse de pesquisa.Para desestabilizar uma emulso, diversas tcnicas so relevantes, como biolgicas, qumicas, mecnicas e trmicas.Esses mtodos podem alterar as propriedades paramtricas da emulsoviscosidade, pH, concentrao, teor de gua, concentrao do emulsificante e tamanhos de gotculaspara efetuar a separao.Alm disso, diversas tcnicas instrumentais so utilizadas para monitorar o processo de separao no sistema de emulso.A tcnica de teste de garrafa uma das tcnicas mais utilizadas para estudar a separao de emulses; outros so disperso de luz, microscopia, mtodos ultrassnicos, medio de condutividade e tcnicas de RMN, que mostraram diferentes nveis de preciso de monitoramento de coalescncia, formao de creme e sedimentao durante a separao de fases.Este estudo uma reviso de trabalhos sobre emulses, seus Emulsion ; Characterization (materials science) ; Computer science ; Materials science ; Chemical engineering ; Nanotechnology ; Engineering Pickering emulsions and particle stabilization ; Surfactants and Colloidal Systems
Authors: Qizhi Luo | Zhiqiang Guo | Danping Lin | Boxue Chang | Yinlan Ruan
Source: Applied Sciences (article, 2025-05-27)
Field: Chemistry — Analytical Chemistry

Miniaturized Near-Infrared Analyzer for Quantitative Detection of Trace Water in Ethylene Glycol To address the limitations of a traditional Fourier-transform infrared (FTIR) spectrometer, including its bulky size, high cost, and unsuitability for on-site industrial detection, this study developed a Fourier-transform near-infrared (FT-NIR) absorption testing system utilizing Micro-Electro-Mechanical System (MEMS) technology for detecting trace water content in ethylene glycol. The modeling performances of three algorithms including Support Vector Machine Regression (SVMR), Principal Component Regression (PCR), and Partial Least Squares Regression (PLSR) were systematically evaluated, with PLSR identified as the optimal algorithm. To enhance predictive accuracy of water trace, spectral data were preprocessed using smoothing combined with first-derivative processing, and optimal selection of absorption wavelength feature was performed using interval Partial Least Squares (iPLS). Cross-batch external validation demonstrated a Limit of Detection (LOD) of 0.026% with 95% confidence which satisfies the rapid screening requirements for water exceedances (&gt;0.1%) in industrial applications. These findings provide a robust technical foundation for developing handheld, in situ water detection devices. Ethylene glycol ; Spectrum analyzer ; TRACE (psycholinguistics) ; Materials science ; Chromatography ; Analytical Chemistry (journal) ; Chemistry ; Computer science ; Telecommunications ; Organic chemistry Spectroscopy and Chemometric Analyses ; Advanced Chemical Sensor Technologies ; Water Quality Monitoring and Analysis
Authors: Shanmugampillai Jeyarajaguru Kabilan | Oviya Sivakumar | Selvaraj Kunjiappan | Parasuraman Pavadai | Krishnan Sundar
Source: Journal of Research in Pharmacy (article, 2025-08-22)
Field: Materials Science — Biomaterials

Molecular modelling approaches for the identification of potent sodium-glucose cotransporter 2 inhibitors from Boerhavia diffusa for the potential treatment of chronic kidney disease Chronic Kidney Disease (CKD) is a major global health issue affecting 10–14% of the global population. The current study used molecular modelling tools to identify potential bioactive compounds from the folk medicinal plant, Boerhavia diffusa for the treatment of CKD. The target protein was identified as sodium/glucose co-transporter 2 (SGLT2), which has been linked to the development of CKD. Using IMPPAT database, twenty-five bioactive molecules from B. diffusa were identified and docked against the SGLT2 protein to determine their binding affinity. The molecular docking of the twenty-five compounds B. diffusa revealed that punarnavoside (-10.2 kcal × mol-1), and flavone (-9.3 kcal × mol-1) were potential drug candidates. Metabolites of punarnavoside were also predicted and re-docked with the same target. Among the metabolites, punarnavoside-1 exhibited a better docking score (-10.3 kcal × mol-1). The pharmacokinetic and physico-chemical properties of the compounds were also predicted and assessed using web-based tools. Punarnavoside and flavone exhibited drug-like properties while having a lower toxicity profile. According to this study, the in-silico results of B. diffusa biomolecules were comparable to dapaglifozin, a standard CKD drug. As a result, punarnavoside and flavone are potent and safe SGLT2 inhibitors that could potentially be used in the treatment of CKD. Further experimental and clinical research is required to determine their efficacy and safety in the treatment of CKD. Identification (biology) ; Kidney disease ; Disease ; Medicine ; Pharmacology ; Biology ; Internal medicine Phytochemistry and Bioactive Compounds ; Alkaloids: synthesis and pharmacology ; Plant-based Medicinal Research