jablonkagroup/rise_ai_scientists huggingface dataset:
Authors: Tiziana Amoriello | Roberto Ciorba | Gianfilippo Ruggiero | Francesca Masciola | Daniela Scutaru | Roberto Ciccoritti
Source: Foods (article, 2025-01-10)
Field: Chemistry — Analytical Chemistry

Vis/NIR Spectroscopy and Vis/NIR Hyperspectral Imaging for Non-Destructive Monitoring of Apricot Fruit Internal Quality with Machine Learning The fruit supply chain requires simple, non-destructive, and fast tools for quality evaluation both in the field and during the post-harvest phase. In this study, a portable visible and near-infrared (Vis/NIR) spectrophotometer and a portable Vis/NIR hyperspectral imaging (HSI) device were tested to highlight genetic differences among apricot cultivars, and to develop multi-cultivar and multi-year models for the most important marketable attributes (total soluble solids, TSS; titratable acidity, TA; dry matter, DM). To do this, the fruits of seventeen cultivars from a single experimental orchard harvested at the commercial maturity stage were considered. Spectral data emphasized genetic similarities and differences among the cultivars, capturing changes in the pigment content and macro components of the apricot samples. In recent years, machine learning techniques, such as artificial neural networks (ANNs), have been successfully applied to more efficiently extract valuable information from spectral data and to accurately predict quality traits. In this study, prediction models were developed based on a multilayer perceptron artificial neural network (ANN-MLP) combined with the Levenberg-Marquardt learning algorithm. Regarding the Vis/NIR spectrophotometer dataset, good predictive performances were achieved for TSS (R<sup>2</sup> = 0.855) and DM (R<sup>2</sup> = 0.857), while the performance for TA was unsatisfactory (R<sup>2</sup> = 0.681). In contrast, the optimal predictive ability was found for models of the HSI dataset (TSS: R<sup>2</sup> = 0.904; DM: R<sup>2</sup> = 0.918, TA: R<sup>2</sup> = 0.811), as confirmed by external validation. Moreover, the ANN allowed us to identify the most predictive input spectral regions for each model. The results showed the potential of Vis/NIR spectroscopy as an alternative to traditional destructive methods to monitor the qualitative traits of apricot fruits, reducing the time and costs of analyses. Hyperspectral imaging ; Spectroscopy ; Quality (philosophy) ; Remote sensing ; Spectral imaging ; Imaging spectroscopy ; Artificial intelligence ; Near-infrared spectroscopy ; Computer science ; Materials science ; Pattern recognition (psychology) ; Environmental science ; Geology ; Optics ; Physics Spectroscopy and Chemometric Analyses ; Spectroscopy Techniques in Biomedical and Chemical Research ; Advanced Chemical Sensor Technologies
Authors: Jokin Ezenarro | Daniel Schorn‐García
Source: Journal of Chemometrics (review, 2025-05-19)
Field: Chemistry — Analytical Chemistry

How Are Chemometric Models Validated? A Systematic Review of Linear Regression Models for NIRS Data in Food Analysis ABSTRACT Chemometric models play a critical role in the spectroscopic analysis of food, particularly with near‐infrared spectroscopy (NIRS), enabling the accurate prediction and monitoring of physicochemical properties. Although chemometric methods have proven to be useful tools in NIRS analysis, their reliability depends on rigorous validation to ensure the rigour of their predictions and their applicability. This systematic review examines validation strategies applied to regression models in NIRS‐based food analysis, emphasising the use of cross‐validation, external validation and figures of merit (FoM) as key evaluation tools. This comprehensive literature search identified trends in validation methodologies, highlighting frequent reliance on partial least squares (PLS) regression and common flaws in validation methodologies and their reporting. While external validation is considered the best approach, many studies lack it and employ cross‐validation methods solely, which may lead to overoptimistic model performance estimates. Furthermore, inconsistencies in the selection and definition of FoM hinder direct comparison across studies. This review underscores the need for increased methodological transparency and rigour in the validation of chemometric models to enhance their reliability. Chemometrics ; Linear regression ; Statistics ; Regression analysis ; Linear model ; Mathematics ; Computer science ; Machine learning Spectroscopy and Chemometric Analyses ; Spectroscopy Techniques in Biomedical and Chemical Research ; Water Quality Monitoring and Analysis
Authors: Ana Pavlović | Lorenzo Valzania | Giangiacomo Minak
Source: Polymers (review, 2025-07-21)
Field: Materials Science — Polymers and Plastics

Effects of Moisture Absorption on the Mechanical and Fatigue Properties of Natural Fiber Composites: A Review This review critically examines the effects of moisture absorption on the mechanical and fatigue properties of natural fiber composites (NFCs), with a focus on tensile strength, elastic modulus, and long-term durability. Moisture uptake can cause reductions in tensile strength of up to 40% and in elastic modulus by 20-30% depending on fiber type, mass fraction (typically in the range of 30-60%), and surface treatments. The review highlights Ithat while surface modifications (e.g., alkaline and silane treatments) significantly mitigate moisture-induced degradation, their effectiveness is highly sensitive to the processing conditions. Additionally, hybridization strategies and optimized fiber orientations show promise in enhancing fatigue resistance under humid environments. Despite substantial progress, major challenges remain, including the lack of standardized testing protocols and the limited understanding of multiscale aging mechanisms. Future research directions include developing predictive models that couple moisture diffusion and mechanical deterioration, implementing advanced in situ monitoring of damage evolution, and exploring novel bio-based treatments. By addressing these gaps, NFCs can become more reliable and widely adopted as sustainable alternatives in structural applications. Composite material ; Materials science ; Natural fiber ; Moisture ; Fiber ; Absorption of water Natural Fiber Reinforced Composites ; Textile materials and evaluations ; Mechanical Engineering and Vibrations Research
Authors: Ning Li | He Chen | Yunxia Zhao | Yongtian Wang | Zhaoxian Su | Yin Liu | Lingling Huang
Source: Nanophotonics (article, 2025-02-01)
Field: Materials Science — Electronic, Optical and Magnetic Materials

Ultrasensitive metasurface sensor based on quasi‐bound states in the continuum The quasi-bound state in the continuum (quasi-BIC) of dielectric metasurface provides a crucial platform for sensing, because its almost infinite <i>Q</i>-factor can greatly enhance the interactions between light waves and the analytes. In this work, we proposed an ultrasensitive all-dielectric metasurface sensor composed of periodic rectangular amorphous silicon pillars on a quartz substrate. By breaking symmetry of two pillars in unit cell, high <i>Q</i> quasi-BIC in the continuous near-infrared band can be excited. The magnetic toroidal dipole (MTD) is demonstrated to play a dominating role in the resonant modes by analyzing near-field distribution and multipole decomposition. The asymmetry degree has a significant impact on sensing performance of the proposed metasurface sensor, whose underlying physical mechanisms is analyzed by perturbation theory. The transmission spectrum and sensing performance of the fabricated metasurface sensor were measured. The experimental results show our designed metasurface sensor not only achieve a high sensitivity of 413/RIU, but also shows a high figure of merit (FOM) of 66 RIU<sup>-1</sup>. This work provides excellent prospects for the excitation of strong MTD resonance quasi-BIC in sensing applications. Multipole expansion ; Figure of merit ; Dielectric ; Physics ; Dipole ; Excited state ; Optoelectronics ; Materials science ; Atomic physics ; Quantum mechanics Metamaterials and Metasurfaces Applications ; Advanced Antenna and Metasurface Technologies ; Antenna Design and Analysis
Authors: Leiqian Zhang | Ke Luo | Jiaming Gong | Yazhou Zhou | Hele Guo | Yi Yu | Guanjie He | Jean‐François Gohy | Ivan P. Parkin | Johan Hofkens | Qing He | Tianxi Liu | Kläus Müllen | Feili Lai
Source: Angewandte Chemie International Edition (article, 2025-05-21)
Field: Materials Science — Materials Chemistry

Unlocking Durable and Sustainable Zinc–Iodine Batteries via Molecularly Engineered Polyiodide Reservoirs Zinc-iodine batteries (ZIBs) are promising candidates for safe and sustainable energy storage but are hindered by polyiodide shuttling, leading to rapid capacity decay and limited cyclability. In this work, we propose a "polyiodide reservoirs" concept, utilizing iodophilic covalent organic cages to confine polyiodide through multiple noncovalent interactions. By precisely engineering the nitrogen-active site densities around 3D cavities, these cages evolve from open to near-enclosed structure, achieving molecular-level polyiodide entrapment. The optimized superphane cage (18 N-active sites) enables a ZIB with 90.1% capacity retention after 4000 cycles at 5 C, even under extreme conditions (58.9 wt% iodine content within the cage and an iodine area loading of 3.7 mg cm<sup>-2</sup> in the cathode). Importantly, the cage's solubility-driven regeneration capability retains 85.4% initial capacity over three reuse cycles. This work establishes covalent organic superphanes as a transformative platform for long-life ZIBs, offering a dual solution to shuttle suppression and electrode sustainability through structural confinement and dynamic recyclability. Materials science ; Cathode ; Reuse ; Chemical engineering ; Covalent bond ; Iodine ; Nanotechnology ; Solubility ; Chemistry ; Waste management ; Organic chemistry ; Engineering ; Metallurgy ; Physical chemistry Covalent Organic Framework Applications ; Advanced battery technologies research ; Metal-Organic Frameworks: Synthesis and Applications
Authors: Ruirui Zhang | Hao Lin | Ze Wang | Shujie Cheng | Chong Li | Yi Wang
Source: Macromolecular Bioscience (review, 2025-07-25)
Field: Chemistry — Organic Chemistry

Research Progress on Antimicrobial Biomaterials Bacterial infections and biofilm-associated complications pose significant global health challenges, exacerbated by antibiotic overuse and multidrug-resistant strains. In this review, we commence by delving into the processes of bacterial adhesion and biofilm formation. Subsequently, we elaborate on the mechanisms underlying passive antibacterial adhesion-resistant surfaces and active sterilization materials. Finally, we introduce the application potential of multi-mechanism synergistic and intelligent-responsive antimicrobial materials in the biomedical field. This study systematically explores the design principles and performance optimization strategies of antimicrobial materials. It offers theoretical guidance for the development of a new generation of antimicrobial materials with improved efficacy and safety. Biofilm ; Antimicrobial ; Nanotechnology ; Adhesion ; Antibiotics ; Antibiotic resistance ; Biochemical engineering ; Microbiology ; Chemistry ; Materials science ; Bacteria ; Biology ; Engineering Antimicrobial agents and applications ; Bacterial biofilms and quorum sensing ; Antimicrobial Peptides and Activities
Authors: Zhen Zhang | Zhichu Ren | Chia-Wei Hsu | Weibin Chen | Zhang-Wei Hong | Chi‐Feng Lee | Aubrey Penn | Hongbin Xu | Daniel J. Zheng | Shiyu Miao | Yimeng Huang | Yifan Gao | Weiyin Chen | Hugh Smith | Yaoshen Niu | Yunsheng Tian | Ying‐Rui Lu | Yu‐Cheng Shao | Sipei Li | Hsiao‐Tsu Wang | Iwnetim Abate | Pulkit Agrawal | Yang Shao‐Horn | Ju Li
Source: Nature (article, 2025-09-23)
Field: Materials Science — Materials Chemistry

A multimodal robotic platform for multi-element electrocatalyst discovery Chemical space ; Bayesian optimization ; Electrocatalyst ; Automation ; Reduction (mathematics) ; Robot ; Robotics Machine Learning in Materials Science ; Genomics and Phylogenetic Studies ; Topic Modeling
Authors: Li Duan | Jinlong Fan | Zhiming Li | Pengju Qiu | Yi Jia | Junbai Li
Source: Advances in Colloid and Interface Science (review, 2025-01-10)
Field: Materials Science — Materials Chemistry

Covalent organic frameworks for metal ion separation: Nanoarchitectonics, mechanisms, applications, and future perspectives Nanotechnology ; Covalent bond ; Metal-organic framework ; Chemistry ; Materials science ; Adsorption ; Organic chemistry Covalent Organic Framework Applications ; Metal-Organic Frameworks: Synthesis and Applications ; Radioactive element chemistry and processing
Authors: Weibin Chen | Ming Bao | Fanqi Meng | Bingbing Ma | Long Feng | Xuan Zhang | Zanlin Qiu | Song Gao | Rui‐Qin Zhong | Shibo Xi | Xiao Hai | Jiong Lu | Ruqiang Zou
Source: Nature Communications (article, 2025-01-10)
Field: Materials Science — Materials Chemistry

Designer topological-single-atom catalysts with site-specific selectivity Designing catalysts with well-defined, identical sites that achieve site-specific selectivity, and activity remains a significant challenge. In this work, we introduce a design principle of topological-single-atom catalysts (T-SACs) guided by density functional theory (DFT) and Ab initio molecular dynamics (AIMD) calculations, where metal single atoms are arranged in asymmetric configurations that electronic shield topologically misorients d orbitals, minimizing unwanted interactions between reactants and the support surface. Mn<sub>1</sub>/CeO<sub>2</sub> catalysts, synthesized via a charge-transfer-driven approach, demonstrate superior catalytic activity and selectivity for NO<sub>x</sub> removal. A life-cycle assessment (LCA) reveals that Mn<sub>1</sub>/CeO<sub>2</sub> significantly reduces environmental impact compared to traditional V-W-Ti catalysts. Through in-situ spectroscopic characterizations combined with DFT calculations, we elucidate detailed reaction mechanisms. This study establishes T-SACs as a promising class of catalysts, offering a systematic framework to address catalytic challenges by defining site characteristics. The concept highlights their potential for advancing selective catalytic processes and promoting sustainable technologies. Selectivity ; Atom (system on chip) ; Catalysis ; Topology (electrical circuits) ; Nanotechnology ; Physics ; Chemistry ; Computer science ; Materials science ; Embedded system ; Engineering ; Electrical engineering ; Biochemistry Catalytic Processes in Materials Science ; Electrocatalysts for Energy Conversion ; Catalysis and Oxidation Reactions
Authors: Kenichi Endo | Stefano Canossa | Fabian Heck | Davide Μ. Proserpio | M. Satukbugra Istek | Friedrich Stemmler | Joris van Slageren | Sean Hartmann | Achim Hartschuh | Bettina V. Lotsch
Source: Nature Synthesis (article, 2025-01-14)
Field: Chemistry — Inorganic Chemistry

Crystalline porous frameworks based on double extension of metal–organic and covalent organic linkages Abstract Reticular chemistry is a powerful strategy to design materials with fine-tuned chemical functionality and porosity, such as metal–organic frameworks (MOFs) and covalent organic frameworks (COFs). MOFs typically show high crystallinity due to their reversible coordinative bonds, and the organic backbone of COFs provides chemical stability. Here we synthesize metal–organic–covalent–organic frameworks (MOCOFs) that combine both crystallinity and stability in a single framework by the double extension of metal–organic and covalent organic linkages. Several MOCOFs are obtained by reaction between a cobalt aminoporphyrin and dialdehydes, which are interconnected by cobalt–amine coordination and imine condensation to form three-dimensional networks. The MOCOFs exhibit chiral topological nets, large surface areas, high crystallinities and high chemical stabilities due to the two types of extended linkages. Thus, MOCOFs present a reticular design strategy that further diversifies the chemical and structural space of porous solids. Porosity ; Metal-organic framework ; Extension (predicate logic) ; Covalent bond ; Materials science ; Metal ; Chemical engineering ; Nanotechnology ; Chemistry ; Metallurgy ; Organic chemistry ; Composite material ; Computer science ; Engineering ; Adsorption Metal-Organic Frameworks: Synthesis and Applications ; Covalent Organic Framework Applications ; Luminescence and Fluorescent Materials
Authors: Liping Wang | Yujie Huang | Jing Wang | Yulan Jiang | Bang‐Ping Jiang | Hua Chen | Hong Liang | Xing‐Can Shen
Source: Journal of the American Chemical Society (article, 2025-02-11)
Field: Chemistry — Organic Chemistry

Bioorthogonal Reaction of <i>β</i>-Chloroacroleins with <i>meta</i>-Aminothiophenol to Develop Near-Infrared Fluorogenic Probes for Simultaneous Two-color Imaging Highly fluorogenic probe based bioorthogonal chemistry has become a promising tool in biomedical applications. However, the majority of fluorogenic probes are designed by introducing a bioorthogonal partner as a fluorescence quencher into classical fluorophores, and these probes exhibit a deteriorating fluorogenicity as the emission wavelength shifts toward the near-infrared (NIR) region, greatly limiting their applications in vivo. Herein, we report a novel fluorogenic bioorthogonal reaction involving <i>β-</i>chloroacroleins (<i><b>β-</b></i><b>CAs</b>) and <i>meta-</i>aminothiophenol (<i><b>m-</b></i><b>AT</b><sub><b>1</b></sub>), whose fluorescence increases more than 500-fold upon in situ generating fluorophores. <i><b>β-</b></i><b>CAs</b> are stable under physiological conditions and react rapidly (<i><b>β-</b></i><b>CA</b><sub><b>9</b></sub>, <i>k</i><sub>2</sub> <i>=</i> 2.2 × 10<sup>2</sup> M<sup>-1</sup> s<sup>-1</sup>, in H<sub>2</sub>O) and chemoselectively with <i><b>m-</b></i><b>AT</b><sub><b>1</b></sub> in the presence of biological nucleophiles, and delightfully, the reaction proceeds swiftly even under solvent-free conditions. Furthermore, manipulating the conjugate length of <i><b>β-</b></i><b>CAs</b> enables the emission wavelength of the probes to be fine-tuned from 627 to 778 nm. These probes allow the simultaneous labeling of multiple cellular organelles without washing steps, and two-color tumor visualization is achieved in living mice. We believe this study not only provides new insights for the development of NIR fluorogenic probes with superior turn-on behaviors but also presents a promising fluorogenic bioorthogonal reaction <b>CA-AT</b> with widespread potential applications in biomedical research. Chemistry ; Bioorthogonal chemistry ; Infrared ; Photochemistry ; Combinatorial chemistry ; Organic chemistry ; Click chemistry ; Optics Click Chemistry and Applications ; Chemical Synthesis and Analysis ; Photochromic and Fluorescence Chemistry
Authors: Saeed Shirazian | Niloofar Pirestani | Alexander E. G. Baker | Roozbeh Soltani
Source: npj Clean Water (review, 2025-01-19)
Field: Materials Science — Materials Chemistry

A comprehensive review of KCC-1 fibrous silica for water treatment The growing global demand for freshwater necessitates advanced water treatment technologies. This review highlights the application of fibrous silica spheres, KCC-1, in water remediation, focusing on the removal of heavy metals and organic dyes. KCC-1’s unique fibrous morphology, high surface area, and physicochemical properties make it a promising adsorbent. This work examines its synthesis, modifications, and advantages, providing insights into optimizing KCC-1-based adsorbents for sustainable water treatment. Water treatment ; Environmental science ; Environmental engineering Covalent Organic Framework Applications ; Metal-Organic Frameworks: Synthesis and Applications ; Adsorption and biosorption for pollutant removal
Authors: Junting Wang | Yingyi Wang | Xiaohan Liu | Qiang Xiao | Muslum Demi̇r | Mohammed K. Al Mesfer | Süleyman Gökhan Çolak | Linlin Wang | Xin Hu | Ya Liu
Source: Molecules (article, 2025-06-12)
Field: Materials Science — Materials Chemistry

The Synthesis of B-Doped Porous Carbons via a Sodium Metaborate Tetrahydrate Activating Agent: A Novel Approach for CO2 Adsorption The CO<sub>2</sub> capture from flue gas using biomass-derived porous carbons presents an environmentally friendly and sustainable strategy for mitigating carbon emissions. However, the conventional fabrication of porous carbons often relies on highly corrosive activating agents like KOH and ZnCl<sub>2</sub>, posing environmental and safety concerns. To address this challenge, in the present work sodium metaborate tetrahydrate (NaBO<sub>2</sub>·4H<sub>2</sub>O) has been utilized as an alternative, eco-friendly activating agent for the first time. Moreover, a water chestnut shell (WCS) is used as a sustainable precursor for boron-doped porous carbons with varied microporosity and boron concentration. It was found out that pyrolysis temperature significantly determines the textural features, elemental composition, and CO<sub>2</sub> adsorption capacity. With a narrow micropore volume of 0.27 cm<sup>3</sup>/g and a boron concentration of 0.79 at.% the representative adsorbent presents the maximum CO<sub>2</sub> adsorption (2.51 mmol/g at 25 °C, 1 bar) and a CO<sub>2</sub>/N<sub>2</sub> selectivity of 18 in a 10:90 (<i>v</i>/<i>v</i>) ratio. Last but not least, the as-prepared B-doped carbon adsorbent possesses a remarkable cyclic stability over five cycles, fast kinetics (95% equilibrium in 6.5 min), a modest isosteric heat of adsorption (22-39 kJ/mol), and a dynamic capacity of 0.80 mmol/g under simulated flue gas conditions. This study serves as a valuable reference for the fabrication of B-doped carbons using an environmentally benign activating agent for CO<sub>2</sub> adsorption application. Tetrahydrate ; Adsorption ; Porosity ; Doping ; Sodium ; Chemical engineering ; Chemistry ; Inorganic chemistry ; Materials science ; Organic chemistry ; Crystal structure Covalent Organic Framework Applications ; Membrane Separation and Gas Transport ; Carbon Dioxide Capture Technologies
Authors: Tomohiro Yoshinari | Takeyuki Nagashima | Hiroki Ishioka | Kohei Inamura | Yoshihiro Nishizono | Mamoru Tasaki | Kanako Iguchi | Atsushi Suzuki | Chikako Sato | Ayako Nakayama | Y. Amano | Y. Tateishi | Yosuke Yamanaka | Fumio Osaki | Masayasu Yoshino | Kazuyuki Kuramoto | Tomoyoshi Imaizumi | Masahiko Hayakawa
Source: Communications Chemistry (article, 2025-08-23)
Field: Materials Science — Materials Chemistry

Discovery of KRAS(G12D) selective degrader ASP3082 Kirsten rat sarcoma viral oncogene homolog (KRAS) is one of the most frequently mutated oncogenes in multiple cancers. Multiple types of KRAS mutation are observed in various patients with cancer, and the KRAS(G12D) mutation is the most common. Although multiple covalent inhibitors of the KRAS(G12C) mutation have been identified and clinically validated to date, no drugs have been approved yet for other mutations, including G12D. Herein, we report the discovery and characterization of ASP3082, a KRAS(G12D)-selective degrader, and the crystal structure of the drug-induced ternary complex of KRAS(G12D)/ASP3082/VHL (von Hippel-Lindau). We have also demonstrated an efficient structure-based rational optimization approach, which could be applicable for the optimization of other bifunctional proximity-inducing drugs. ASP3082 effectively induces KRAS(G12D) protein degradation with remarkable selectivity, demonstrates highly efficacious and durable pharmacological activity, and induces tumor regression in multiple KRAS(G12D)-mutated cancer xenograft models. Our results suggest that ASP3082 is a potential therapeutic agent for KRAS(G12D)-mutated cancer, and is now under clinical investigation. KRAS ; Oncology ; Cancer research ; Medicine ; Internal medicine ; Cancer ; Colorectal cancer Enzyme Structure and Function ; Biochemical and Molecular Research ; Software Testing and Debugging Techniques