jablonkagroup/rise_ai_scientists huggingface dataset:
Authors: Harsh Dadhaneeya | Prabhat K. Nema | Sophia Chanu Warepam
Source: Journal of Food Process Engineering (article, 2025-02-01)
Field: Chemistry — Analytical Chemistry

Advanced Modeling Approaches for Quality Assessment of Papaya Leather Dried in <scp>IoT</scp>‐Enabled <scp>IR</scp>‐Assisted Refractance Window Dryer ABSTRACT The aim of this research is the comprehensive comparison of advanced modeling tools for predicting the quality parameters of IoT‐enabled IR‐assisted RW‐dried papaya leather. The models used in the current research were “response surface methodology (RSM),” “artificial neural network (ANN),” “machine learning regression algorithms (MLRA),” and “adaptive neuro‐fuzzy inference system (ANFIS).” This comprehensive compression could be differentiated based on the model's fitness and prediction capabilities. The fitness of the model was assessed using statistical metrics such as “root mean square error (RMSE),” “mean square error (MAE),” and “coefficient of determination ( R 2 ).” While the prediction capability was evaluated by using tactics like predicting error, predicting accuracy, chi‐square, and associated p ‐values. The results indicated that both the RSM and MLRA models had substantial predictive capabilities and achieved a prediction accuracy of 98.992 and 97.169, respectively. This study concluded that the model's fitness was getting excellent in the Alpha ANN ( R 2 = 0.9943) and ANFIS ( R 2 = 0.9903) models. However, when evaluating the prediction capabilities, the RSM and MLRA models outperformed the others. Window (computing) ; Food science ; Internet of Things ; Chemistry ; Computer science ; Embedded system ; Operating system Spectroscopy and Chemometric Analyses ; Food Science and Nutritional Studies ; Food Drying and Modeling
Authors: A. Granja-DelRío | I. Cabria
Source: Adsorption (article, 2025-07-14)
Field: Chemistry — Inorganic Chemistry

Analyzing the gas storage capacities of NU-2100 MOF via GCMC simulations: a material with remarkable hydrogen volumetric storage attributes Abstract Materials capable of effectively storing $$\hbox {H}_{2}$$ and $$\hbox {CH}_{4}$$ are essential for the enhancement of hydrogen and methane-based transportation. Metal-Organic Frameworks (MOFs) are strong contenders for meeting the gas storage targets of the Department of Energy (DOE). Many Cu(I)-based MOFs degrade in air and moisture. NU-2100, a newly developed Cu(I)-based MOF, shows air stability. The total and usable $$\hbox {H}_{2}$$ and $$\hbox {CH}_{4}$$ storage capacities of NU-2100 at 298.15 K and 0.5–35 MPa are calculated and analyzed by means of Grand Canonical Monte Carlo (GCMC) studies. A comparative assessment is performed, including MOFs with similar metal compositions, pore size, density and porosity at 298.15 K and 25 MPa. The findings demonstrate that NU-2100 exhibits storage capacities that match or outperform the MOFs included in this investigation. The origin of these higher capacities is that the molecules interact with the atoms of NU-2100 in wider regions or pores than in the other MOFs. The autonomy range of a hydrogen and a methane vehicle containing NU-2100 are also calculated. A hydrogen or a methane vehicle storing the gas on this new material would reach the same autonomy as a vehicle storing the gas by compression, using a larger tank volume and lower pressures. Hydrogen storage ; Thermodynamics ; Materials science ; Hydrogen ; Chemistry ; Physics ; Organic chemistry Metal-Organic Frameworks: Synthesis and Applications ; X-ray Diffraction in Crystallography ; Crystallography and molecular interactions
Authors: Yaqin Hou | Xiaolei Yu
Source: Biomolecules (review, 2025-09-28)
Field: Materials Science — Biomaterials

The Convergence of Biology and Material Science: Biomolecule-Driven Smart Drug Delivery Systems Biomolecule-driven smart materials represent a paradigm shift in pharmacology, transitioning drug delivery from a passive process to an active, programmable, and highly specific intervention. These systems, constructed from or functionalized with biological macromolecules such as nucleic acids, peptides, proteins, and polysaccharides, are engineered to sense and respond to specific pathophysiological cues or external triggers. This review provides a comprehensive analysis of this rapidly evolving field. We first delineate the fundamental principles of stimuli-responsive actuation, categorizing systems based on their response to endogenous (pH, redox, enzymes, ROS) and exogenous (temperature, light, magnetic fields) triggers. We then conduct an in-depth survey of the primary biomolecular architectures, examining the unique design space offered by DNA nanotechnology, the functional versatility of peptides and proteins, and the biocompatibility of polysaccharides. Key therapeutic applications in oncology, inflammatory diseases, and gene therapy are discussed, highlighting how these intelligent systems are being designed to overcome critical biological barriers and enhance therapeutic efficacy. Finally, we address the formidable challenges-spanning biocompatibility, manufacturing scalability, and regulatory navigation-that constitute the "bench-to-bedside" chasm. We conclude by exploring future perspectives, including the development of multi-stimuli responsive, logic-gated systems and the transformative potential of artificial intelligence in designing the next generation of personalized nanomedicines. Process (computing) ; Synthetic biology ; Key (lock) ; Drug delivery ; Transformative learning ; Context (archaeology) ; Biological organism ; Paradigm shift Nanoparticle-Based Drug Delivery ; Advanced biosensing and bioanalysis techniques ; Innovative Microfluidic and Catalytic Techniques Innovation
Authors: Daesik Son | S. D. Lee | S. Jeon | Jae Joon Kim | Soo Chung
Source: Sensors (article, 2025-04-21)
Field: Chemistry — Analytical Chemistry

Classifying Storage Temperature for Mandarin (Citrus reticulata L.) Using Bioimpedance and Diameter Measurements with Machine Learning Mandarin (<i>Citrus reticulata</i> L.) is consumed worldwide. Improper storage temperatures cause flavor loss and shorten shelf lives, reducing marketability. Mandarins' quality is difficult to assess visually, as they show no apparent changes during storage. Therefore, a simple, non-destructive method is needed to assess their freshness as affected by temperature. This work utilized non-invasive bioimpedance spectroscopy (BIS) on mandarins stored at different temperatures. Eight machine learning (ML) models were trained with bioimpedance data to classify storage temperature. Also, we confirmed whether integrating diameter and time-series changes into the bioimpedance could improve the ML models' accuracies by minimizing sample variations. Additionally, we evaluated the effectiveness of equivalent circuit (EC) parameters derived from bioimpedance data for ML training. Although slightly less accurate than using raw bioimpedance data, EC parameters can efficiently reduce data dimensionality. Among all models, the SVM model trained with changes in bioimpedance integrated with diameter data achieved the highest accuracy of 0.92. It was a significant improvement compared to the accuracy of 0.76 achieved when using only the raw bioimpedance data. Thus, this study suggests a novel method of integrating diameter and bioimpedance changes to assess the storage temperature of mandarins. This approach can also be applied to other fruits when utilizing BIS. Support vector machine ; Machine learning ; Artificial intelligence ; Mathematics ; Computer science ; Chemistry ; Biological system Spectroscopy and Chemometric Analyses ; Sensory Analysis and Statistical Methods ; Advanced Chemical Sensor Technologies
Authors: Tao Zhang | Guiling Liu | Siwei Sun | Zongwu Meng | Yuzhe Qiu | Ping Ding
Source: Journal of Nanobiotechnology (article, 2025-05-14)
Field: Materials Science — Materials Chemistry

A novel tri-mode detection platform for ampicillin and drug resistance genes by CRISPR-driven luminescent nanozymes The antibiotic residues pose significant risks for bacterial resistance. To address the practical requirements for rapid, accurate, and on-site detection of antibiotic residues and monitoring the abundance of associated resistance genes, we report a smartphone-integrated multi-mode platform. The platform is aimed to simultaneous, accurate, and visual quantitative detection of ampicillin (AMP) and β-lactam antibiotic resistance genes (blaTEM). Specifically, we developed a magnetically controlled fluorescence, colorimetric, and photothermal biosensor based on a magnetic separation unit (aminated modified complementary DNA chain (NH<sub>2</sub>-cDNA) loading on the surface of Ferrosoferric Oxide@polydopamine (Fe<sub>3</sub>O<sub>4</sub>@PDA, FP), FP@cDNA) and a signal unit (the aptamer nucleic acid chain modified by phosphate group linked to Prussian blue@UiO-66@manganese dioxide (PB@UiO-66@MnO<sub>2</sub>, PUM) through Zr-O-P bond, PUM@Apt), for the integrated detection of AMP and blaTEM. By utilizing complementary base pairing between FP@cDNA and PUM@Apt, along with precise aptamer recognition the AMP, we achieved the fluorescence quantitative detection of AMP by measuring the signal unit in the supernatant. Subsequently, the difference of signal units in colorimetric process leads to a varying conversion rate of oxidized 3,3',5,5'-Tetramethylbenzidine (oxTMB), enabling the output of colorimetric and photothermal signals. The competitive binding of aptamers permitting the determination of AMP in the range of 0-160 pM with a low detection limit (0.34 pM). Additionally, in the presence of blaTEM, the activated CRISPR/Cas12a indiscriminately cleaves the single-stranded portion of the FP@DNA@PUM complex obtained by magnetic separation. A PUM-based three-signal detection scheme was established for the sensitive determination of blaTEM with the limit of detection (LOD) of 1.03 pM. The integration of smartphone-assisted analysis broadens the potential of the platform for visual detection. Notably, the innovative platform, with its excellent stability, exhibits great potential as a simple yet robust approach for the simultaneously visually monitoring antibiotics and drug resistance genes, and holds promise in the field of kit development. CRISPR ; Drug resistance ; Computational biology ; Gene ; Chemistry ; Nanotechnology ; Biology ; Microbiology ; Materials science ; Biochemistry Advanced Nanomaterials in Catalysis ; Advanced biosensing and bioanalysis techniques ; Nanocluster Synthesis and Applications
Authors: М. Кеддам | Peter Orihel | Peter Jurči | Martin Kusý
Source: Coatings (article, 2025-05-13)
Field: Materials Science — Materials Chemistry

Characterization of Boride Layers on S235 Steel and Calculation of Activation Energy Using Taylor Expansion Model S235 low-carbon steel was boronized between 1123 K and 1273 K using a commercial powder mixture (Durborid) to study the formation and growth behavior of boride layers. The type of interface and thickness of the resulting layers were determined with scanning electron microscopy (SEM). The technique of X-ray diffraction (XRD) confirmed the formation of a predominantly single-phase Fe2B layer under most processing conditions. To assess the diffusion behavior, the kinetic model with a Taylor series expansion was implemented to calculate the B diffusion coefficients in the Fe2B layer under a transient diffusion regime. The B activation energy in Fe2B was determined to be 157 kJ/mol, which aligns well with values derived from the literature. Boride ; Materials science ; Characterization (materials science) ; Energy (signal processing) ; Composite material ; Structural engineering ; Nanotechnology ; Physics ; Engineering Nuclear Materials and Properties ; High Temperature Alloys and Creep ; Metal and Thin Film Mechanics
Authors: Wenjing Wang | Chao Li | Hongxu Zhang | Guan‐Jun Yang | Lin Chen
Source: Journal of Advanced Ceramics (article, 2025-06-03)
Field: Materials Science — Materials Chemistry

Small-angle Al <sub>2</sub>O <sub>3</sub> grain boundaries achieve ultralow oxygen diffusion Alumina (Al<sub>2</sub>O<sub>3</sub>) is extensively utilized as an oxidant barrier in aeroengines and gas turbines at elevated temperatures, where small-angle grain boundaries significantly reduce its oxygen permeation. However, experimentally observing and regulating these small-angle grain boundaries poses considerable challenges. In this study, we search for these small-angle Al<sub>2</sub>O<sub>3 </sub>grain boundaries via first-principles calculations. We identify two families of ultralow-oxygen-diffusion grain boundaries, namely, Gb(xxx)/(001) and Gb(xxx)/(110), whose diffusion rates are 2 to 4 orders of magnitude lower than those of conventional grain boundaries. On the basis of these findings, we summarize and analyze the influence mechanisms and relative importance of various factors affecting grain boundary permeation. Our results indicate that, in addition to the grain boundary angle, the average bond length and band gap play primary roles in impeding oxidant transport. Finally, the [0001] selective nucleation growth of alumina was achieved by stepwise sintering, and ultralow-oxygen-diffusion Gb(104)/(110) was successfully prepared, which was consistent with the simulation results. These findings provide valuable insights for the design of ultralow-oxygen-diffusion Al<sub>2</sub>O<sub>3</sub> grain boundaries, thereby significantly enhancing the oxidation resistance of aluminum-containing superalloys. Grain boundary ; Materials science ; Diffusion ; Oxygen ; Structural material ; Grain size ; Engineering physics ; Metallurgy ; Crystallography ; Microstructure ; Chemistry ; Thermodynamics ; Physics Electronic and Structural Properties of Oxides ; Semiconductor materials and devices ; Metal and Thin Film Mechanics
Authors: Gianmarco Alfieri | Riccardo Riggi | Margherita Modesti | Andrea Bellincontro | Francesco Renzi | José Luis Aleixandre-Tudó
Source: Journal of the Science of Food and Agriculture (article, 2025-05-05)
Field: Chemistry — Analytical Chemistry

Feasibility assessment of a low‐cost <scp>near‐infrared</scp> spectroscopy‐based prototype for monitoring polyphenol extraction in fermenting musts The results indicate that the low-cost NIR prototype shows potential for monitoring phenolic extraction during fermentation, providing real-time and non-destructive measurements. While its predictive performance was slightly lower than that of the commercial FT-NIR system, the prototype demonstrated promising accuracy, suggesting that with further optimization it could serve as a cost-effective alternative for wineries seeking rapid and affordable phenolic analysis. © 2025 The Author(s). Journal of the Science of Food and Agriculture published by John Wiley & Sons Ltd on behalf of Society of Chemical Industry. Polyphenol ; Fermentation ; Extraction (chemistry) ; Chemistry ; Chromatography ; Food science ; Biochemistry Spectroscopy and Chemometric Analyses ; Fermentation and Sensory Analysis ; Advanced Chemical Sensor Technologies
Authors: Florian Bogdain | Sebastian Mai | Leticia González | Oliver Kuehn
Source: Physical Chemistry Chemical Physics (article, 2025-01-01)
Field: Materials Science — Electronic, Optical and Magnetic Materials

BSE@GW-based protocol for spin-vibronic quantum dynamics using the linear vibronic coupling model. Formulation and application to an Fe( <scp>ii</scp> ) compound A protocol for generating potential energy surfaces and performing photoinduced nonadiabatic multidimensional wave packet propagation is presented. The workflow starts with the parameterization of a linear vibronic coupling (LVC) Hamiltonian using the Green's function - Bethe-Salpeter equation (BSE@GW) approach. In a second step, the LVC model is used as input for multi-layer multi-configurational time-dependent Hartree (ML-MCTDH) wave packet propagation. To facilitate automated ML tree generation, a spectral clustering algorithm is applied based on a correlation matrix obtained from nuclear coordinate expectation values of a full-dimensional time-dependent Hartree (TDH) simulation. The performance of the protocol is tested on the photoinduced spin-vibronic dynamics of a transition metal complex, [Fe(cpmp)]<sup>2+</sup>. For this example, it is shown that BSE@GW provides a more robust description of the character of the transitions contributing to the absorption spectrum compared to TD-DFT. Furthermore, the LVC parameterization is tested against explicit calculations of potential energy curves to find the validity of the linear approximation over a wide range of normal mode elongation. Finally, the flexibility of spectral clustering is used to generate different ML trees, resulting in very different numerical efficiencies for ML-MCTDH propagation. In terms of electronic structure and dimensionality, [Fe(cpmp)]<sup>2+</sup> is a challenging example, suggesting that the new protocol should be applicable to a wide range of systems. Vibronic coupling ; Vibronic spectroscopy ; Coupling (piping) ; Spin (aerodynamics) ; Quantum ; Molecular physics ; Physics ; Chemistry ; Quantum mechanics ; Materials science ; Excitation ; Excited state ; Thermodynamics Magnetism in coordination complexes ; Advanced NMR Techniques and Applications ; Electron Spin Resonance Studies
Authors: Pegah Zandi | Arindam Phani | Seonghwan Kim
Source: Advanced Materials (article, 2025-05-02)
Field: Materials Science — Materials Chemistry

Detecting Cr<sup>6+</sup> at ≈100 pM Concentration with Fluorescence Enhancement Signatures in a Novel Eco‐Fluorophore: Matching WHO's 96 pM Recommended Standard for Drinking Water Hexavalent chromium (Cr<sup>6+</sup>) ions in drinking water pose a significant risk to human health, being a leading cause for neurological disorders, organ damage, and infertility. This study introduces an ultrasensitive method for detecting trace Cr<sup>6+</sup> over a wide concentration range (≈ 100 pM - 100 µM) through fluorescence enhancement signatures via integration of both covalent and non-covalent interaction strategies on carbon quantum dots (CQD). The covalent functionalization is achieved from dual-functionalized CQD (CQD-(NH<sub>2</sub>, COOH)) derived from coffee-waste. Additionally, the covalent and non-covalent approach integrates CQD-(NH<sub>2</sub>, COOH) with graphitic carbon nitride (g-C<sub>3</sub>N<sub>4</sub>) to form a 2D/2D heterostructure. The synergy between CQD-(NH<sub>2</sub>, COOH) and g-C<sub>3</sub>N<sub>4</sub> introduces a mid-gap band in their band structure, allowing multiple carrier excitation and recombination states, significantly enhancing the fluorescence quenching signal. This combination allows to achieve Cr<sup>6+</sup> detection sensitivity down to ≈100 pM concentration-matching the World Health Organization's 96 pM permissible limit of total Cr in drinking water. Furthermore, a 70 pM detection limit is reported for Cr<sup>6+</sup> in a mixture of twelve ions, including cations and anions, surpassing current state-of-the-art detection limits. These results highlight the potential of dual covalent and non-covalent modification strategy in nanomaterials to set new standards in ultrasensitive and wide-range fluorescent sensing applications. Fluorophore ; Materials science ; Fluorescence ; Analytical Chemistry (journal) ; Matching (statistics) ; Optics ; Environmental chemistry ; Physics ; Statistics ; Chemistry ; Mathematics Carbon and Quantum Dots Applications ; Advanced biosensing and bioanalysis techniques ; Biosensors and Analytical Detection
Authors: Sara Abdulmohsen AlHammadi | Lamar Nabil Nagshabandi | Huzaifa Muhammad | Hatouf H. Sukkarieh | Ahmad Aljada
Source: Clinical Proteomics (article, 2025-11-28)
Field: Chemistry — Spectroscopy

Mass spectrometry-based proteomics of FFPE tissues: progress, limitations, and clinical translation barriers Strategic redirection toward targeted proteomic applications addressing specific diagnostic needs, rather than comprehensive molecular profiling, offers the most viable pathway for clinical translation. Success will require prioritizing applications where FFPE proteomics provides unique, actionable information that justifies its complexity and cost relative to established methodologies. We propose specific criteria for identifying high-impact applications and outline a pragmatic roadmap for achieving clinical implementation within realistic timeframes. Proteomics ; Translation (biology) ; Posttranslational modification ; Translational research ; Proteogenomics Advanced Proteomics Techniques and Applications ; Mass Spectrometry Techniques and Applications ; Molecular Biology Techniques and Applications
Authors: Md. Tareque Rahaman | Md. Sabid Khan | Arnob Dhar Pranta
Source: Coloration Technology (article, 2025-11-23)
Field: Materials Science — Polymers and Plastics

Sustainable approaches to fashionable denim fading: New perspectives on conventional and modern garment washing techniques Abstract Sustainable denim washing is growing as an important priority in the fashion industry, as brands and manufacturers prioritise environmental sustainability. This review figures out that conventional denim washing approaches require a lot of water, energy and hazardous chemicals, which have a negative impact on the environment. It indicates that the industry has begun to shift towards more sustainable practices by implementing technologies such as laser fading, ozone treatments and enzyme‐based processes. These approaches significantly reduce the environmental impact. Emerging innovations, such as artificial intelligence‐driven water recycling systems, automated machinery and closed‐loop production models, have the potential to increase efficiency and reduce waste. However, widespread implementation faces ongoing challenges, such as high costs, chemical management, scalability and the requirement for higher worker safety standards. Certification systems and supply chain transparency are increasingly being used to validate sustainability claims and meet rising consumer demand for sustainable production and consumption. This review also summarises current developments and identifies gaps in technology, policy and practice, pointing out the importance of cross‐sector collaboration in moving the denim industry towards greater environmental sustainability. It aims to provide a comprehensive foundation for researchers, denim industries, apparel brands and stakeholders interested in long‐term ethical practices in the denim washing industry. Denim ; Sustainability ; Transparency (behavior) ; Certification ; Clothing ; Supply chain ; Production (economics) ; Sustainable production Textile materials and evaluations ; Environmental Sustainability in Business ; Sustainable Supply Chain Management