jablonkagroup/rise_ai_scientists huggingface dataset:
Authors: Yingge Wang | Mengke Li | Xu Li | Chun Gao | Cheng Wang | Lu Xu | Shaotong Jiang | Lili Cao | Min Pang
Source: Foods (article, 2025-06-22)
Field: Chemistry — Analytical Chemistry

Monitoring of the Physicochemical Properties and Aflatoxin of Aspergillus flavus-Contaminated Peanut Kernels Based on Near-Infrared Spectroscopy Combined with Machine Learning This study explores the application of near-infrared (NIR) spectroscopy combined with machine learning for the non-destructive detection of aflatoxin in peanuts contaminated by <i>Aspergillus flavus</i> (<i>A. flavus</i>). The key innovation lies in the development of an optimized spectral processing pipeline that effectively overcomes moisture interference while maintaining high sensitivity to low aflatoxin concentrations. NIR spectra were collected from peanut samples at different incubation times within the spectral range of 950 to 1650 nm. Spectral data were preprocessed, and Competitive Adaptive Reweighted Sampling (CARS) selected ten characteristic bands. Correlation analysis was performed to examine the relationships between physicochemical properties, characteristic bands, and aflatoxin content. Three machine learning models-Backpropagation Neural Network (BPNN), Support Vector Machine (SVM), and Random Forest (RF)-were used to predict aflatoxin levels. The SNV-SVM model demonstrated superior performance, achieving calibration metrics (R<sup>2</sup><sub>C</sub> = 0.9945, RMSE<sub>C</sub> = 9.92, RPD<sub>C</sub> = 14.59) and prediction metrics (R<sup>2</sup><sub>P</sub> = 0.9528, RMSE<sub>P</sub> = 19.58, RPD<sub>P</sub> = 7.01), along with leave-one-out cross-validation (LOOCV) results (R<sup>2</sup> = 0.9834, RMSE = 11.20). The results demonstrate that NIR spectroscopy combined with machine learning offers a rapid, non-destructive approach for aflatoxin detection in peanuts, with significant implications for food safety and agricultural quality control. Aspergillus flavus ; Aflatoxin ; Contamination ; Mycotoxin ; Chemistry ; Food science ; Aspergillus ; Infrared spectroscopy ; Biology ; Botany ; Organic chemistry Spectroscopy and Chemometric Analyses ; Mycotoxins in Agriculture and Food ; Advanced Chemical Sensor Technologies
Authors: Ian Winter | Timofey Frolov
Source: Acta Materialia (article, 2025-04-03)
Field: Materials Science — Materials Chemistry

Quantifying and visualizing the microscopic degrees of freedom of grain boundaries in the Wigner–Seitz cell of the displacement-shift-complete lattice Materials science ; Lattice (music) ; Grain boundary ; Degrees of freedom (physics and chemistry) ; Condensed matter physics ; Displacement (psychology) ; Crystallography ; Microstructure ; Thermodynamics ; Physics ; Composite material Microstructure and mechanical properties ; nanoparticles nucleation surface interactions ; Solidification and crystal growth phenomena
Authors: Tebogo Maake | Joseph K. O. Asante | Washington Mhike | Bonex Mwakikunga
Source: Fire (article, 2025-02-18)
Field: Materials Science — Polymers and Plastics

Fire-Retardant Wood Polymer Composite to Be Used as Building Materials for South African Formal and Informal Dwellings—A Review A demand to replace an easily combustible wood with wood–plastic–rubber composite with better thermal performance than wood is at its peak globally. Wood-based composite materials in the form of wood–polymer composite (WPC) have emerged as new materials that can replace wood to produce wood products for various use. The use of recycled polymers as biodegradable polymer blended with fiber particles, waste tire powder, and other substances to manufacture new products known as wood–rubber–plastics composite (WRPC) for building construction and other different applications, has piqued the interest of numerous researchers. High flammability and weak combustibility parameters are a setback for many wood-based composites because of the flammability of these composites. Fabricated WRPC based on non-toxic fire retardants and other additives used to modify the flame-resistant quality of these composites, the fabrication techniques, and mechanical characteristics are herein reviewed. It is hoped that better composite in the form of WRPC can be used as building materials for informal and formal dwellings. Fire retardant ; Forensic engineering ; Materials science ; Composite material ; Engineering Natural Fiber Reinforced Composites ; Flame retardant materials and properties ; Wood Treatment and Properties
Authors: Aviral Shah | Kathan Desai | Ajaykumar Bhanusali | Shikha Agrawal | Khushbu S. Patel | Nilesh Naik | Anuj Thakar | Hem N. Naik | Dilip C. Kanjariya | Naved I. Malek | Smita Jauhari | Yogesh Kadam | Bhavesh Patel | Ankit Shah
Source: Scientific Reports (article, 2025-05-29)
Field: Chemistry — Organic Chemistry

In vitro and in silico evaluation of fluorinated diphenylamine chalcone derivatives as potential antimalarial and anticancer agents A series of novel diphenylamine fluorinated chalcone derivatives (B1-B10) were synthesized and characterized using <sup>1</sup>H and <sup>13</sup>C NMR, IR, and MS, and purity was determined using HPLC. The compounds were evaluated for their antimicrobial, antimalarial, and anticancer activities, with Chloramphenicol, Griseofulvin, and 5-Fluorouracil serving as standard reference drugs. Notably, B6 exhibited excellent antifungal activity, comparable to that of the standard drug Griseofulvin. Compounds B3 and B5 showed strong antimalarial effects against Plasmodium falciparum. Both B3 and B5 exhibit substantial cytotoxicity against HeLa cells, with IC<sub>50</sub> values of 24.53 µg/ml for B5 and 32.42 µg/ml for B3. These results clearly demonstrate that both compounds outperform the standard drug 5-Fluorouracil, establishing their strong potential as effective alternatives in cancer therapy. Molecular docking studies revealed that B3 and B6 effectively interacted with the active site of Falcilysin, while B5 and B7 showed favourable binding to proteins 6GUE and 2 × 7 F. Molecular dynamics simulations confirmed the stability of B3 and B6 with P. falciparum, while B5 and B3 exhibited promising interactions with 6GUE and 2X7F. These results suggest that compounds B3 and B5 are potential lead candidates for developing novel antimicrobial, antimalarial, and anticancer therapies. Chalcone ; In silico ; Diphenylamine ; In vitro ; Pharmacology ; Chemistry ; Combinatorial chemistry ; Traditional medicine ; Computational biology ; Medicine ; Biochemistry ; Biology ; Stereochemistry ; Organic chemistry Synthesis and biological activity ; Synthesis and Biological Evaluation ; Click Chemistry and Applications
Authors: Eylem Kuzu | Ege Arzuk | Fuat Karakuş | Burak Kuzu | Hasan Genç
Source: TURKISH JOURNAL OF CHEMISTRY (article, 2025-04-22)
Field: Chemistry — Organic Chemistry

Synthesis of thiazole-integrated pyrrolotriazinones: evaluations of cytotoxicity and effects on PI3K levels in cancer cells The synthesis of novel heterocyclic compounds, particularly those targeting critical signaling pathways in cancer, represents a promising approach to drug development. In this study, we designed and synthesized a series of thiazole-integrated pyrrolotriazinone derivatives, aiming to combine the antiproliferative properties of thiazole with the PI3K inhibitory activity of pyrrolotriazinones. The PI3K pathway, which plays a critical role in regulating cell growth, proliferation, and survival, is frequently dysregulated in cancer, making it an attractive target for therapeutic intervention. The synthesized derivatives were evaluated for their cytotoxic activities against MCF-7, A549, and HepG2 cancer cell lines. Their effect on PI3K protein levels was assessed to evaluate their potential as PI3K inhibitors. Preliminary results indicate that these thiazole-pyrrolotriazinone hybrids exhibit significant cytotoxic effects and may reduce PI3K protein levels in cancer cells. Furthermore, drug-likeness assessments and pre-ADMET evaluations demonstrated that the compounds exhibited promising characteristics, supporting their potential as viable drug candidates. Overall, this study highlights the potential of these novel compounds in cancer therapy and provides valuable insights into the design of small molecules that can target key regulatory pathways involved in cancer progression. Chemistry ; Thiazole ; Cytotoxicity ; Cancer ; PI3K/AKT/mTOR pathway ; Combinatorial chemistry ; Cancer cell ; Cancer research ; Stereochemistry ; Pharmacology ; Medicinal chemistry ; Biochemistry ; In vitro ; Internal medicine ; Apoptosis Synthesis and Biological Evaluation
Authors: Luana Cristina dos Santos | Juan Felipe Grisales-Mejía | Monique Martins Strieder | J. A. Mendiola | Elena Ibáñez
Source: Advances in Sample Preparation (article, 2025-05-23)
Field: Chemistry — Spectroscopy

Innovative sample preparation techniques in food analysis: the rise of compressed fluids and novel solvents • Compressed fluids and novel green solvents enable sustainable extraction. • Eco-friendly methods eliminate toxic solvents and energy-intensive processes. • PLE, SFE, and GXL represent fast and selective extraction methods. • Novel solvents potentialize safety while lowering environmental impacts. • Innovative food sample preparation methods support Green Chemistry principles. Compressed fluids and novel green solvents represent the most promising approaches for achieving sustainable sample preparation in food analysis. Traditional extraction techniques often rely on toxic organic solvents and energy-intensive processes, leading to environmental concerns and inefficient workflows. Green Analytical Chemistry (GAC) promotes the adoption of eco-friendly alternatives that minimize solvent consumption, reduce waste, and enhance extraction efficiency. This review explores the role of compressed fluids’ technologies including Pressurized Liquid Extraction (PLE), Supercritical Fluid Extraction (SFE), and Gas-Expanded Liquid Extraction (GXL) as viable replacements for conventional solvent-based methods. These techniques offer high selectivity, shorter extraction times, and lower environmental impact. Additionally, novel solvents such as deep eutectic solvents (DES), bio-based alternatives, and gas-expanded liquids present sustainable solutions that improve biodegradability, safety, and solvent recyclability. By integrating these innovative approaches into analytical workflows, food analysis can align with Green Chemistry principles while maintaining high analytical performance. This review critically evaluates the latest advancements in green sample preparation techniques based on pressurized fluids, highlighting their transformative potential in food safety, authenticity verification, and bioactive compound extraction. Sample (material) ; Sample preparation ; Chromatography ; Materials science ; Process engineering ; Polymer science ; Chemistry ; Engineering Analytical Chemistry and Chromatography ; Analytical chemistry methods development ; Pesticide Residue Analysis and Safety
Authors: Maryna Bulakh
Source: Scientific Reports (article, 2025-04-16)
Field: Materials Science — General Materials Science

Freight wagon body design with increased load capacity Increasing the load capacity of freight wagon bodies is a key issue aimed at improving the energy efficiency and competitiveness of rail transport. This study presents for the first time a design for a freight wagon body with increased load capacity and proposes new changes to the design of the freight wagon floor. To verify the proposed solution, CAD models of the freight wagon floor with thicknesses ranging from 3 to 6 mm were developed, and calculations were performed for von Mises stresses, resultant displacements, equivalent strains, and safety factors for each model. The factor of safety of the freight wagon floor structure has been increased by 5.2 times. The results indicated that the load capacity of the freight wagon with the modified floor increased by 1.6% to 2.7%, depending on the thickness, compared to the baseline floor construction with a thickness of 7 mm. In addition to effectively increasing the freight wagon's load, the proposed modifications maintain structural integrity and address mass considerations. Furthermore, these changes allow for the use of standard carbon steel, which provides additional economic benefits. The study confirms that the use of thinner materials in the floor construction can significantly enhance the overall performance of the freight wagon and operational efficiency in rail transport. Computer science ; Transport engineering ; Engineering Material Properties and Applications ; Mechanical Engineering and Vibrations Research ; Mechanical Engineering Research and Applications
Authors: Dariusz Augustyniak | Mateusz Szala
Source: Sensors (review, 2025-10-01)
Field: Chemistry — Spectroscopy

Field Explosives Detectors—Current Status and Development Prospects This review critically evaluates the performance of approximately 80 commercially available mobile detectors for explosive identification. The majority of devices utilize Ion Mobility Spectrometry (IMS), Fourier Transform Infrared Spectroscopy (FTIR), or Raman Spectroscopy (RS). IMS-based instruments, such as the M-ION (Inward Detection), typically achieve sensitivities at the ppt level, while other IMS implementations demonstrate detection ranges from low ppb to ppm. Gas Chromatography-Mass Spectrometry (GC-MS) systems, represented by the Griffin™ G510 (Teledyne FLIR Detection), provide detection limits in the ppb range. Transportable Mass Spectrometers (Bay Spec) operate at ppb to ppt levels, whereas Laser-Induced Fluorescence (LIF) devices, such as the Fido X4 (Teledyne FLIR Detection), achieve detection at the nanogram level. Quartz Crystal Microbalance (QCM) sensors, exemplified by the EXPLOSCAN (MS Technologies Inc. 8609 Westwood Center Drive Suite 110, Tysons Corner, VA, USA), typically reach the ppb range. Only four devices employ two orthogonal analytical techniques, enhancing detection reliability and reducing false alarms. Traditional colorimetric tests based on reagent-analyte reactions remain in use, demonstrating the continued relevance of simple yet effective methods. By analyzing the capabilities, limitations, and technological trends of current detection systems, this study underscores the importance of multi-technique approaches to improve accuracy, efficiency, and operational effectiveness in real-world applications. The findings provide guidance for the development and selection of mobile detection technologies for security, defense, and emergency response. Explosive material ; Ion-mobility spectrometry ; Explosive detection ; Reliability (semiconductor) ; Detection limit ; Mass spectrometry ; Detector ; Field (mathematics) Mass Spectrometry Techniques and Applications ; Advanced Chemical Sensor Technologies ; Gas Sensing Nanomaterials and Sensors
Authors: Nilay Kumar Sarker | Prasad Kaparaju
Source: Fermentation (article, 2025-10-04)
Field: Materials Science — Biomaterials

Advances in Algae-Based Bioplastics: From Strain Engineering and Fermentation to Commercialization and Sustainability The development of algal bioplastics offers a promising pathway toward sustainable materials that can mitigate reliance on fossil fuel-derived plastics. This article reviews recent advances in algal cultivation, strain optimization, biopolymer extraction, and processing technologies, alongside techno-economic and life cycle assessments. Special emphasis is placed on integrated biorefinery models, innovative processing techniques, and the role of government–industry–academia partnerships in accelerating commercialization. The analysis incorporates both demonstrated algal systems and theoretical applications derived from established microbial processes, reflecting the emerging nature of this field. The environmental advantages, market readiness, and scalability challenges of algal bioplastics are critically evaluated, with reference to peer-reviewed studies and industrial pilot projects. The analysis underscores that while technical feasibility has been demonstrated, economic viability and large-scale adoption depend on optimizing yield, reducing production costs, and fostering collaborative frameworks. Future research priorities include enhancing strain performance via AI-enabled screening, expanding product valorization streams, and aligning regulatory standards to support global market integration. Commercialization ; Biorefinery ; Bioplastic ; Sustainability ; Bioprocess ; Bioproducts ; Industrial biotechnology ; Life-cycle assessment ; Sustainable development biodegradable polymer synthesis and properties ; Chemistry and Chemical Engineering ; Microplastics and Plastic Pollution
Authors: Ludwig Lautenbacher | Kevin Yang | Tobias Kockmann | Christian Panse | Wassim Gabriel | Del Bold | Elias Kahl | Matthew Chambers | Brendan MacLean | Kai Li | Fengchao Yu | Brian C. Searle | Damien B. Wilburn | Mohammad Reza Zare Shahneh | Yuhui Hong | Haixu Tang | Mingxun Wang | Ralf Gabriels | Robbin Bouwmeester | Robbe Devreese | Jesse Angelis | Eduard Sabidó | Tobias Schmidt | Alexey I. Nesvizhskii | Mathias Wilhelm
Source: Nature Communications (article, 2025-11-11)
Field: Chemistry — Spectroscopy

Koina: Democratizing machine learning for proteomics research Recent developments in machine learning (ML) and deep learning have immense potential for applications in proteomics, such as generating spectral libraries, improving peptide identification, and optimizing targeted acquisition modes. Although new ML models are regularly published, the rate at which the community adopts these models is slow. This is in part due to a lack of findability and accessibility of these models as well as the technical challenges involved in incorporating these models into data analysis pipelines and demonstrating their reusability for end-users. Here we show Koina, an open-source decentralized and online-accessible model repository to facilitate publication of ML models. Koina enables ML model usage via an easy-to-use online interface, facilitating the integration of ML models in data analysis pipelines. Using the widely used FragPipe computational platform as an example, we demonstrate how Koina can be integrated with existing proteomics software tools and how these integrations improve data analysis. Reusability ; Software ; Deep learning ; Computational model ; Pipeline (software) ; Proteomics Advanced Proteomics Techniques and Applications ; Machine Learning in Bioinformatics ; Single-cell and spatial transcriptomics
Authors: Marvellous Eyube | Anita Ohwoevwo | Frances Okechukwu | Susan Babayanju | Eden Osadolor | Favour Boco | Marvellous Alimikhena | Etinosa Agbonghae
Source: ChemRxiv (preprint, 2025-04-17)
Field: Chemistry — Spectroscopy

Sustainable Optimization of Extraction Techniques for Bioactive Compounds in Drug Discovery: Principles, Innovations, and Case Studies The pursuit of bioactive compounds from natural sources remains central to early-stage drug discovery, offering structurally diverse scaffolds with significant therapeutic promise. This paper explores the optimization and sustainability of contemporary extraction techniques—such as Supercritical Fluid Extraction, Microwave-Assisted Extraction, Ultrasonic-Assisted Extraction, and Deep Eutectic Solvents—as environmentally responsible and highly efficient alternatives to conventional methods. These technologies demonstrate enhanced selectivity, reduced solvent usage, shorter extraction times, and superior yields, aligning with the principles of green chemistry. Through practical case studies, including the extraction of curcuminoids from turmeric and phenolic-rich compounds from Carica papaya leaves, the paper highlights how process optimization and advanced analytics contribute to improved purity, reproducibility, and scalability. The integration of artificial intelligence and predictive modelling further streamlines yield prediction and decision-making in process development. Key findings emphasize the critical role of optimized extraction in lead identification and preclinical testing, ensuring that candidate molecules possess the desired pharmacological activity and safety profiles. Despite substantial advancements, challenges remain in scaling laboratory successes to industrial applications, harmonizing regulatory standards, and adopting universally applicable green solvents. This study concludes with recommendations for best practices in medicinal chemistry, including the adoption of hybrid extraction models, the use of data-driven optimization tools, and cross-disciplinary collaboration. By aligning extraction science with sustainability and innovation, the pathway from natural products to clinical candidates can be made more efficient, ethical, and impactful. Drug discovery ; Biochemical engineering ; Extraction (chemistry) ; Drug ; Computer science ; Business ; Management science ; Computational biology ; Chemistry ; Pharmacology ; Engineering ; Medicine ; Chromatography ; Biology ; Biochemistry Analytical Chemistry and Chromatography
Authors: İkbal Gözde Kaptanoğlu | Sabriye Yusan | Ümit H. Kaynar | Şule Aytaş | Sema Erenturk | Iro Dianellou
Source: Journal of Radioanalytical and Nuclear Chemistry (article, 2025-04-17)
Field: Materials Science — Materials Chemistry

Investigation of thorium(IV) removal utilizing reduced graphene oxide-zinc oxide nanofibers via response surface methodology Abstract This study examines the removal of Th(IV) ions from aqueous solutions using reduced graphene oxide-zinc oxide (rGO-ZnO) nanofibers synthesized via electrospinning. The nanofibers were characterized using XRD, SEM, FTIR, XPS, and zeta potential measurements. Response surface methodology optimized adsorption parameters, including pH, temperature, Th(IV) concentration, and adsorbent dosage. The Freundlich isotherm indicated heterogeneous adsorption, and thermodynamic analysis revealed an endothermic process with enhanced efficiency at higher temperatures. The maximum adsorption capacity was 99.73 mg/g, demonstrating the high performance of rGO-ZnO nanofibers. Competitive adsorption studies demonstrated high selectivity for Th(IV), demonstrating the potential of rGO-ZnO nanofibers for radioactive wastewater treatment. Graphene ; Zinc ; Oxide ; Thorium ; Nanofiber ; Materials science ; Inorganic chemistry ; Nuclear chemistry ; Chemistry ; Radiochemistry ; Nanotechnology ; Metallurgy ; Uranium Graphene research and applications ; Radioactive element chemistry and processing ; Graphite, nuclear technology, radiation studies