jablonkagroup/rise_ai_scientists huggingface dataset:
Authors: Maryna Vorokhta | Muhammad Irfan Maulana Kusdhany | Michael Vorochta | Martina Švábová | Masamichi Nishihara | Kazunari Sasaki | Stephen Matthew Lyth
Source: Chemical Engineering Journal (article, 2025-08-08)
Field: Materials Science — Materials Chemistry

Acetone adsorption on hierarchically porous carbon foams: Effect of nitrogen doping and oxygen functional groups Porous carbons are promising materials for volatile organic compound (VOC) capture, but the interplay between pore structure and surface chemistry remains poorly understood. Here, we report the synthesis of graphene-like carbon foams (CFs) with ultra-high surface area (2563 m 2 g −1 ) and tunable surface functionalities for efficient acetone vapour adsorption. Using sodium ethoxide as a precursor, we prepared pristine CFs and systematically modified them via oxygen and nitrogen doping. Moderate oxygen doping (∼11 at.%) preserved microporosity, resulting in exceptional acetone uptake (1206 mg g −1 ), superior N 2 /acetone selectivity (∼11,500) and excellent regeneration stability compared to undoped CF samples. In contrast, aggressive oxidation (∼26 at.% O) and high nitrogen doping (7–13 at.%) significantly reduced porosity and adsorption capacity, with the most heavily doped samples showing the poorest performance. Near-ambient pressure X-ray photoelectron spectroscopy (NAP-XPS) was employed to gain further insight into the adsorption mechanisms, which were dominated by pore filling and weak electrostatic interactions from surface groups enhancing low-pressure uptake. Our findings establish a clear structure – function relationship, highlighting the critical balance between porosity and surface chemistry for VOC capture. These results also position CFs as scalable, regenerable adsorbents for industrial air purification and environmental remediation. Furthermore, the work provides a robust platform for engineering next-generation adsorbents with tailored performance, contributing to cleaner air technologies and sustainable chemical engineering solutions. • Carbon foams doped with oxygen (11–26 at.%) and nitrogen (7–13 at.%) were prepared. • Oxidation and nitrogen doping modify surface chemistry while reducing porosity. • Surface functional groups enhance acetone uptake through dipole-dipole interactions. • Micropore and mesopore filling determined acetone uptake capacity. • Optimized carbon foam exhibited superior acetone uptake and regenerative ability. Adsorption ; Acetone ; Oxygen ; Nitrogen ; Porosity ; Carbon fibers ; Chemical engineering ; Materials science ; Chemistry ; Functional group ; Porous medium ; Organic chemistry ; Composite material ; Polymer ; Composite number Catalytic Processes in Materials Science ; Mesoporous Materials and Catalysis ; Catalysis and Oxidation Reactions
Authors: Giorgio Felizzato | Martin Sabo | Matej Petrík | Francesco Saverio Romolo
Source: Molecules (article, 2025-01-01)
Field: Chemistry — Spectroscopy

Laser Desorption-Ion Mobility Spectrometry of Explosives for Forensic and Security Applications The LD-IMS prototype, coupled with effective chemometric techniques, presents a promising methodology for the detection of explosives in forensic investigations, enhancing the reliability of field applications. Explosive material ; Ion-mobility spectrometry ; Linear discriminant analysis ; Chemometrics ; Explosive detection ; Computer science ; Pattern recognition (psychology) ; Mass spectrometry ; Artificial intelligence ; Machine learning ; Chemistry ; Chromatography Mass Spectrometry Techniques and Applications ; Forensic Fingerprint Detection Methods ; Ion-surface interactions and analysis
Authors: James Suri | Ryan Gilmour
Source: Angewandte Chemie International Edition (review, 2025-02-12)
Field: Chemistry — Organic Chemistry

Expediting Glycospace Exploration: Therapeutic Glycans via Automated Synthesis Glycans regulate a vast spectrum of disease-related processes, yet effectively leveraging these important mediators in a therapeutic context remains a frontier in contemporary medicine. Unlike many other classes of clinically important biopolymers, carbohydrates derive from discrete biosynthetic pathways and are not produced directly from genes. The conspicuous absence of a biological blueprint to achieve amplification creates a persistent challenge in obtaining well-defined glycostructures for therapeutic translation. Isolating purified sugars from biological sources is not without challenge, rendering synthetic organic chemistry the nexus of this advancing field. Chemical synthesis has proven to be an unfaltering pillar in the production of complex glycans, but laborious syntheses coupled with purification challenges frequently introduce reproducibility issues. In an effort to reconcile these preparative challenges with the societal importance of glycans, automated glycan synthesis was conceptualised at the start of the 21st century. This rapidly expanding, multifaceted field of scientific endeavor has effectively merged synthetic chemistry with technology and engineering to expedite the precision synthesis of target glycans. This minireview describes the structural diversity and function of glycans generated by automated glycan synthesis platforms over the last five years. The translational impact of these advances is discussed together with current limitations and future directions. Glycan ; Glycobiology ; Computational biology ; Synthetic biology ; Context (archaeology) ; Expediting ; Translational medicine ; Computer science ; Glycomics ; Nanotechnology ; Blueprint ; Biochemical engineering ; Chemistry ; Data science ; Biology ; Engineering ; Biochemistry ; Systems engineering ; Genetics ; Materials science Carbohydrate Chemistry and Synthesis ; Glycosylation and Glycoproteins Research ; Chemical Synthesis and Analysis
Authors: Ambra Massei | Nunzia Falco | Davide Fissore
Source: Processes (article, 2025-02-07)
Field: Chemistry — Analytical Chemistry

NIR-Based Real-Time Monitoring of Freeze-Drying Processes: Application to Fault and Endpoint Detection In the pharmaceutical industry, freeze-drying is crucial for the stability of active pharmaceutical ingredients (APIs). Monitoring this complex process presents challenges as traditional methods often lack real-time insights, potentially leading to quality issues and batch rejections. Effective monitoring is then essential for optimizing process parameters and minimizing waste, thus saving costs and resources. This study evaluated the application of Near-Infrared (NIR) spectroscopy for the real-time monitoring of the freeze-drying process: NIR spectra were acquired in-line via a specially designed flange in the freeze-dryer. Two approaches were investigated. The first involved freeze-drying monitoring using control charts, thus creating a reference model based on cycles under normal conditions. A PCA model was developed using these reference cycles, and an intentional fault cycle was performed to test the system’s ability to detect deviations. Multivariate control charts, utilizing Hotelling’s T2 and DModX metrics, were shown to effectively monitor process deviations, enhancing the understanding of freeze-drying dynamics. The second approach was based on the use of NIR spectroscopy for assessing residual moisture during lyophilization. By integrating Partial Least Squares (PLS) regression with in-line NIR spectra, we estimated endpoints and detected faults in both reference and faulty cycles. The results showed strong correlations between PLS estimates and the Pirani–Baratron method, highlighting NIR’s applicability for monitoring drying phases. This research advocates for broader NIR implementation in pharmaceutical development, emphasizing its potential to monitor the process, ensure quality, and reduce out-of-specification product. Process analytical technology ; Process engineering ; Quality by Design ; Partial least squares regression ; Fault detection and isolation ; Process (computing) ; Freeze-drying ; Computer science ; Near-infrared spectroscopy ; Biological system ; Environmental science ; Work in process ; Machine learning ; Chemistry ; Engineering ; Artificial intelligence ; Chromatography Spectroscopy and Chemometric Analyses ; Fault Detection and Control Systems ; Spectroscopy Techniques in Biomedical and Chemical Research
Authors: Tjaša Rijavec | Sonia Bujok | Sergii Antropov | G. Asher Newsome | Josep Grau‐Bové | Irena Kralj Cigić | Krzysztof Kruczała | Łukasz Bratasz | Matija Strlič
Source: Polymer Degradation and Stability (article, 2025-02-15)
Field: Materials Science — Polymers and Plastics

Heritage PVC objects: Understanding the diffusion-evaporation of plasticizers • A new method for measuring surface plasticizer concentration was developed. • Plasticizer loss as function of temperature, thickness, initial concentration. • Lifetimes for 3 typical heritage PVC groups have been discussed. • Thick objects (>1.5 cm) are not at risk from plasticizer loss. • Thin objects (ca. 0.2 mm) and PVC-coated items require regular inspection. The predominance of diffusion-evaporation of plasticizers in heritage collections is investigated and an analytical method of studying surface exudates based on dry swabbing is introduced for an in-situ museum survey. Most plasticized heritage PVC objects exhibit no visible surface exudates, indicating plasticizer loss is governed by the diffusion-evaporation process and not phase-separation. A new approach to analyzing the diffusion-evaporation process based on experimental data is presented to model plasticizer loss at room conditions. Experiments conducted with historical PVC objects exposed to accelerated degradation for up to 8 weeks at moderate temperatures enable the monitoring of plasticizer loss. Evaluation of the mass loss and the chromatographically determined plasticizer content allows us to determine the temperature dependence of the diffusion coefficient and the surface emission coefficient. Three representative groups of heritage PVC are identified and the activation energies for the coupled diffusion-evaporation processes are used to determine the rate-limiting step and introduce a general model for predicting plasticizer loss from the time of storage, temperature, and thickness of an object. The model can be used as part of risk assessment in heritage PVC collections. Plasticizer ; Diffusion ; Evaporation ; Materials science ; Polymer science ; Chemical engineering ; Composite material ; Engineering ; Thermodynamics ; Physics Polymer Science and PVC
Authors: Xiaochen Qiu | Daoming Guan | Xiaojing Xia | Huan Ling | Jialing Hu | Yunxiang Zhang | Emory M. Chan | Fuyou Li | Qian Liu
Source: Nature Communications (article, 2025-10-24)
Field: Materials Science — Materials Chemistry

Sub-10 nm upconversion nanocrystals for long-term single-particle tracking Lanthanide-doped upconversion nanoparticles are attractive single-molecule imaging probes due to their high photostability and anti-Stokes luminescence. However, achieving both small particle size and strong brightness has remained a major challenge, as reducing size often leads to dimmer emission. Herein, we fabricate a sub-10 nm cascade actively protected upconversion nanoparticles, which shows a 33-fold enhanced upconversion efficiency at the single-particle level compared to larger ~19 nm conventional nanoparticles. Theoretical modeling and time-resolved measurements show that emission loss mainly comes from energy leakage of Er<sup>3+</sup> ions to surface defects. By introducing a NaYbF<sub>4</sub> layer as photon-harvesting and protective intermediate layer, we minimize this energy loss and significantly boost brightness. A monolayer of inert NaLuF<sub>4</sub> can effectively suppress the surface quenching to Yb<sup>3+</sup>. Using these ultra-small bright probes, we successfully tracked single epidermal growth factor receptor molecules on live cells for up to one hour, revealing dynamic switching between different diffusion modes. Photon upconversion ; Brightness ; Monolayer ; Cascade ; Nanocrystal ; Quenching (fluorescence) ; Ion ; Nanoparticle Luminescence Properties of Advanced Materials ; Luminescence and Fluorescent Materials ; Radiation Detection and Scintillator Technologies
Authors: Xinhua Bi | Hao Xie | Ziyi Song | Jinge Li | Chang Liu | Xiaozhu Zhou | Helong Yu | Chunguang Bi | Ming Zhao
Source: Frontiers in Plant Science (article, 2025-05-21)
Field: Chemistry — Analytical Chemistry

DualCMNet: a lightweight dual-branch network for maize variety identification based on multi-modal feature fusion This lightweight design enables the model to be deployed in edge computing devices, allowing for real-time identification in the field, thus meeting the practical application requirements in agricultural Internet of Things and smart agriculture scenarios. This study not only provides an accurate and efficient solution for maize seed variety identification but also establishes a universal framework that can be extended to variety classification tasks of other crops. Variety (cybernetics) ; Identification (biology) ; Modal ; Dual (grammatical number) ; Feature (linguistics) ; Computer science ; Fusion ; Artificial intelligence ; Biology ; Botany ; Materials science ; Composite material Spectroscopy and Chemometric Analyses ; Smart Agriculture and AI ; Advanced Chemical Sensor Technologies
Authors: Dina Aboushady | Liza Samir | Alaa Masoud | Yasmin Elshoura | A. S. Mohamed | Rasha S. Hanafi | Sami El Deeb
Source: Chemistry (article, 2025-01-20)
Field: Chemistry — Spectroscopy

Chemometric Approaches for Sustainable Pharmaceutical Analysis Using Liquid Chromatography Chemometrics, which applies mathematical and statistical methods to aid in experimental design, data analysis, and process optimization, is gaining more importance. It plays an important role in enhancing the sustainability of analytical methods when integrated with green analytical chemistry. Applying chemometrics to liquid chromatographic methods can speed up the analytical method, saving time, energy, and solvent consumption. This would be reflected by a low energy footprint and environmental impact. This review discusses the application of chemometric methods like multivariant data analysis, design of experiments, retention time prediction, and peak deconvolution in green liquid chromatographic analysis of pharmaceuticals. The review highlights the impact of chemometric approaches on the global push for sustainable practices. The integration of chemometrics into sustainable chromatographic analysis will continue to revolutionize the field leading to better performance of analytical methods. Chromatography ; Pharmaceutical sciences ; Chemistry ; Process engineering ; Biochemical engineering ; Engineering ; Medicine ; Pharmacology Analytical Chemistry and Chromatography ; Analytical Methods in Pharmaceuticals ; Chemistry and Chemical Engineering
Authors: Eduard Khomiak | Roman Trishch | Joanicjusz Nazarko | Miloslav Novotný | Vladislavas Petraškevičius
Source: Energies (article, 2025-04-24)
Field: Materials Science — Materials Chemistry

Method of Quality Control of Nuclear Reactor Element Tightness to Improve Environmental Safety Low carbon dioxide (CO2) emissions make nuclear energy crucial in decarbonizing the economy. In this context, nuclear safety, and especially the operation of nuclear power plants, remains a critical issue. This article presents a new fractal cluster method of control that improves the quality of assessing fuel element cladding integrity, which is critical for nuclear and environmental safety. The proposed non-destructive testing method allows for detecting defects on the inner and outer cladding surfaces without removing the elements from the nuclear reactor, which ensures prompt response and prevention of radiation leakage. Studies have shown that the fractal dimension of the cladding surface, which varies from 2.1 to 2.5, indicates significant heterogeneity caused by mechanical damage or corrosion, which can affect its integrity. The density analysis of defect clusters allows quantifying their concentration per unit area, which is an important indicator for assessing the risks associated with the operation of nuclear facilities. The data obtained are used to assess the impact of defects on the vessel’s integrity and, in turn, on nuclear safety. The monitoring results are transmitted in real time to the operator’s automated workstation, allowing for timely decision making to prevent radioactive releases and improve environmental safety. The proposed method is a promising tool for ensuring reliable quality control of the fuel element cladding condition and improving nuclear and environmental safety. While the study is based on VVER-1000 reactor data, the flexibility of the proposed methodology suggests its potential applicability to other reactor types, opening avenues for broader implementation in diverse nuclear systems. Quality (philosophy) ; Nuclear engineering ; Control (management) ; Element (criminal law) ; Reliability engineering ; Environmental science ; Engineering ; Computer science ; Physics ; Political science Graphite, nuclear technology, radiation studies ; Nuclear and radioactivity studies ; Risk and Safety Analysis
Authors: Yufei Zhang | Yifeng He
Source: Water (article, 2025-09-25)
Field: Chemistry — Inorganic Chemistry

Synthesis of Zirconium-Based MOF–Biochar Composites for Efficient Congo Red Removal from Industrial Wastewater Organic dye pollution in industrial wastewater is severe and difficult to degrade, posing a significant challenge to environmental management and water resource security. To meet the demand for the efficient elimination of Congo Red (CR) dye from industrial wastewater, this work prepared two zirconium-based metal–organic framework (MOF)–biochar composites, UIO-66@BY and UIO-67@BY, by in situ loading zirconium-based MOFs (UIO-66 and UIO-67) onto biochar (BY) via a solvothermal method. The composite material was comprehensively characterized using transmission electron microscopy (TEM), BET surface area analysis, and X-ray photoelectron spectroscopy (XPS). The adsorption results indicate that UIO-67@BY exhibits a significantly higher maximum adsorption capacity for CR dye compared to pristine biochar (BY), while UIO-66@BY also shows enhanced adsorption performance, but one that is slightly lower than that of UIO-67@BY. Further investigations reveal that the adsorption behavior conformed to a pseudo-second-order kinetic model and was well described by the Langmuir isotherm, suggesting that the adsorbent exhibited a homogeneous adsorption surface, and that chemical adsorption played a dominant role in the process. The primary mechanisms responsible for CR dye uptake by the composite include pore structure characteristics, coordination with functional groups, π–π stacking interactions, and electrostatic forces. The composite material developed herein provides an environmentally sustainable and economically efficient strategy for mitigating wastewater contamination. Adsorption ; Congo red ; Wastewater ; Langmuir adsorption model ; Industrial wastewater treatment ; Biochar ; X-ray photoelectron spectroscopy ; Composite number ; Stacking Metal-Organic Frameworks: Synthesis and Applications ; Adsorption and biosorption for pollutant removal ; Extraction and Separation Processes
Authors: Nong‐Moon Hwang | Diane C Lim | Tae Sik Goh | Jian Kang | Jae‐Hoon Kim | Shin Kim | Yun Hak Kim | Dokyoung Kim
Source: Journal of Nanobiotechnology (review, 2025-10-29)
Field: Materials Science — Materials Chemistry

Recent advances in theranostic nanomaterials for overcoming traumatic brain injury Traumatic brain injury (TBI) is a major global health challenge characterized by complex secondary injury mechanisms involving oxidative stress, inflammation, and blood-brain barrier (BBB) disruption. Traditional biosensing and therapy strategies often face limitations due to ineffective biomarker detection and poor drug targeting at the injury site. Recently, theranostic nanomaterials have emerged as a promising solution, integrating diagnostic and therapeutic functionalities within a single nanoscale platform. This review explores the latest advances in nanotherapeutics and nanosensors for TBI management. The first section summarizes various nanotherapeutic approaches, including PEGylated-polystyrene nanoparticles, porous silicon nanoparticles, carbon dot nanoparticles, dendrimer nanoparticles, lipid nanoparticles (LNPs), and siRNA-based nanoparticles, all of which have demonstrated enhanced neuroprotection and targeted drug delivery in TBIs. Notably, LNPs exhibit further optimized biocompatibility and therapeutic efficacy, while carbon dot nanoparticles function as nanozymes to combat oxidative stress, thereby mitigating neuronal damage. The second section focuses on nanosensors for TBIs, including peptide-based nanosensors, ECM-targeted nanosensors, and biomarker-responsive platforms capable of real-time diagnosis and monitoring of TBI progression. Additionally, the use of polymeric and fibrinogen-based nanosensors is discussed as advanced strategies to improve precision detection and therapeutic control. This review provides a comprehensive overview of theranostic nanomaterials for TBIs, highlighting their transformative potential in diagnosis and targeted treatment, while addressing key translational challenges to clinical application. Nanosensor ; Drug delivery ; Biomarker ; Nanomedicine ; Traumatic brain injury ; Neuroprotection Carbon and Quantum Dots Applications ; Advanced Nanomaterials in Catalysis ; Electrochemical sensors and biosensors
Authors: Aliya Amanzhol | Özcan Yalçınkaya | Berat Çınar Acar | Zehranur Yüksekdağ
Source: Microscopy Research and Technique (article, 2025-02-11)
Field: Chemistry — Analytical Chemistry

<i>Pichia kudriavzevii</i> (<scp>JD2</scp>) Immobilized on Acid Activated Perlite as a Biosorbent for Solid Phase Extraction of Cr(<scp>III</scp>) Determination by <scp>AAS</scp> (Atomic Adsorption Spectroscopy) In this study, the preconcentration of Cr(III) ion in Pichia kudriavzevii JD2 immobilized perlite adsorbent by solid phase extraction was investigated. The determination of Cr(III) was performed using flame atomic absorption spectrometry (AAS). The effects of pH, adsorbent amount, recovery solution volume and type, and sample solution flow rate and volume on the recovery efficiency of Cr(III) ions were investigated. Optimized preconcentration conditions for Cr(III) were established using a column technique. The optimal parameters were determined as pH 4, a recovery solution of 2 mol/L HNO<sub>3</sub> with a volume of 10 mL, and a sample flow rate of 1-3 mL/min, preconcentration factor 25. Under these conditions, the recovery efficiency of Cr(III) ion on perlite immobilized with Pichia kudriavzevii JD2 was found to be 100.1% ± 0.3% with a 95% confidence level. Analytical variables with a limit of detection (LOD) of 4.8 μg/L and a limit of quantification (LOQ) of 15.8 μg/L were determined for the Cr(III) ion. The accuracy of the method was determined using standard reference materials (SPS-WW1). The relative error of the recovery efficiency was determined to be less than 10%. The method was applied to the determination of Cr(III) in various water samples, such as tap water and mineral waters. Adsorption ; Chemistry ; Perlite ; Extraction (chemistry) ; Atomic absorption spectroscopy ; Nuclear chemistry ; Chromatography ; Materials science ; Organic chemistry ; Metallurgy Analytical chemistry methods development ; Adsorption and biosorption for pollutant removal ; Chromium effects and bioremediation