jablonkagroup/rise_ai_scientists huggingface dataset:
Authors: Lilian Jeptoo Kiborus | S. Travis Altheide | Jason W. Marion
Source: Hygiene (article, 2025-01-14)
Field: Chemistry — Organic Chemistry

Characterization of the Prevalence and Antibiotic Resistance of Staphylococcus Species in an Exercise Facility in Central Kentucky, USA The spread of methicillin-resistant Staphylococcus aureus (MRSA) in community settings, including fitness/exercise centers, remains relevant for public health. MRSA, a cause of severe infections in some, can be transmitted through shared equipment and skin contact. Understanding its prevalence and the frequency of antibiotic resistance in such environments can be useful for informing hygiene and intervention strategies. For investigating, multiple environmental swabs were collected from 14 different sites within a fitness facility, including equipment and locker rooms. Samples were collected for characterizing the prevalence of staphylococci (including MRSA), E. coli, and carbapenem-resistant Enterobacterales (CRE). Isolated colonies were identified biochemically and evaluated for antibiotic resistance. Logistic regression was applied to assess risk across different surfaces. Among 42 samples, the highest prevalence of Staphylococcus spp. was on locker room surfaces. S. aureus was prevalent on locker room floors and benches. Non-S. aureus species, such as S. saprophyticus and S. haemolyticus, were common. Resistance to oxacillin and penicillin was widespread, particularly among non-S. aureus species. E. coli was detected once, and CRE was not detected. Fitness center surfaces can harbor staphylococci, including MRSA. The results obtained corroborate other studies finding notable antibiotic resistance among staphylococci from fitness center surfaces. Hygiene improvements, including personal hygiene actions, are essential for reducing transmission risks. Antibiotic resistance ; Antibiotics ; Medicine ; Microbiology ; Biology Antimicrobial agents and applications ; Bacterial Identification and Susceptibility Testing ; Antimicrobial Resistance in Staphylococcus
Authors: Xiaoxiang Wu | Yanpeng Hao | Zijian Wu | Jikai Bi | Haixin Wu | Lei Huang
Source: Micromachines (article, 2025-10-16)
Field: Materials Science — Materials Chemistry

Early Warning of AC Salt Fog Flashover on Composite Insulators Using Fiber Bragg Grating Sensing and Visible Arc Images External insulation of coastal power grids faces harsh conditions and is highly susceptible to flashover. Currently, technologies for online monitoring and flashover early warning are severely lacking. As a reflective passive sensing device, Fiber Bragg Grating (FBG) enables the monitoring of surface discharge and provides an early warning for flashover on external insulation. A 10 kV fiber-optic composite insulator was developed in this study. A linear relationship between the FBG central wavelength and interfacial temperature was established through temperature calibration experiments. Coastal salt fog conditions were simulated in an artificial fog chamber, where AC pollution flashover tests were performed on the fiber-optic composite insulator. FBG central wavelength and visible images of discharge were synchronously acquired during experimentation. Experimental results indicate that the interfacial locations on FBGs where the temperature increases during flashover coincide with the positions of visible discharge arcs, demonstrating the effectiveness of the monitoring method. A temperature rise rate of 4.88 × 10<sup>-2</sup> °C/s was found to trigger flashover warning, while a rate of 4.96 × 10<sup>-2</sup> °C/s initiated trip protection. A discharge-region ratio characteristic was proposed for visible discharge images based on highlight area ratio, R-channel deviation, and mean saturation features. This characteristic serves as a flashover warning when its value reaches 46.7%. This study provides a novel research approach for online monitoring and flashover early warning of external insulation in coastal salt fog environments. Arc flash ; Composite number ; Insulator (electricity) ; Fiber Bragg grating ; Electric arc ; EMI ; Warning system ; Wavelength ; Voltage High voltage insulation and dielectric phenomena ; Power Transformer Diagnostics and Insulation ; Electrical Fault Detection and Protection
Authors: Sandra Schär | Luca Räss | Liliana Malinovska | Simonas Savickas | Francesca Cavallo | Christopher Below | Marco Tognetti | Polina Shichkova | Benoit Gourdet | Gonzalo Robles | Leo Iu | Jakob Vowinckel | Yuehan Feng | Roland Hjerpe | Roland Bruderer | Lukas Reiter
Source: bioRxiv (Cold Spring Harbor Laboratory) (preprint, 2025-05-27)
Field: Chemistry — Spectroscopy

A flexible end-to-end automated sample preparation workflow enables reproducible large-scale bottom-up proteomics Abstract Bottom-up proteomics holds significant promise for clinical applications due to its high sensitivity and precision, but is limited by labor-intensive, low-throughput sample preparation methods. Advanced automation is essential to enhance throughput, reproducibility, and accuracy and to allow standardization to make bottom-up proteomics amenable for large-scale studies. We developed a fully integrated, automated sample preparation platform that covers the entire process from biological sample input to mass spectrometry-ready peptide output and can be applied on a multitude of biological samples. With this end-to-end solution, we achieved high intra- and inter-plate reproducibility, as well as longitudinal consistency, resulting in precise and reproducible workflows. We showed that our automated workflow surpasses established manual and semi-automated workflows, while improving time efficiency. Finally, we demonstrated the suitability of our automated sample preparation platform for drug development by performing a high-content compound characterization for targeted protein degradation, where high throughput and quantitative accuracy are indispensable. For this, we coupled application-specific workflows to perform proteome profiling and confirm target degradation by precise protein quantification. Overall, our results highlight the selective degradation of specific proteins of interest for ten selected compounds across two cell lines. Thus, the automated sample preparation platform facilitates rapid adaptation to emerging developments in proteomics sample preparation, combining standardization, flexibility, and high-throughput capabilities to drive significant advancements in clinical assays and proteomics research. Workflow ; Sample (material) ; Computer science ; Scale (ratio) ; Proteomics ; Chromatography ; Chemistry ; Database ; Geography Advanced Proteomics Techniques and Applications ; Advanced Biosensing Techniques and Applications ; Scientific Computing and Data Management
Authors: Peixuan Zhu | Huan Lu | Haoran Han | Rongrong Zhu | Wei Zhou | Shiqi Zhu | Bin Zheng | Hongsheng Chen
Source: Small Structures (article, 2025-09-23)
Field: Materials Science — Electronic, Optical and Magnetic Materials

An Optically Transparent Transmissive Metasurface for User‐Defined Broadband Electromagnetic Illusion Generation Electromagnetic illusion technology offers a disruptive approach to advanced camouflage by precisely tailoring the object's scattering signature. Over recent decades, the emergence of metamaterials and metasurfaces has revolutionized this field. However, conventional electromagnetic illusion devices typically employ reflective arrays to reconstruct electromagnetic field distributions for basic demonstrations, resulting in limitations such as feed blockage, optical occlusion, and prohibitive computational costs, which are further exacerbated in broadband applications. Here, an optically transparent transmissive metasurface (TTM), strategically designed using conditional generative adversarial networks, is proposed, which can not only generate user‐defined broadband electromagnetic illusions closely resembling specified targets but also significantly shorten the inverse design cycle compared to traditional iterative optimization. Full‐wave simulations and microwave measurements confirm the proposed TTM's broadband robustness and immunity to feed blockage and visual obstruction. The prototype exhibits a light transmittance of 71.5% and produces high‐fidelity illusions across 12 to 18 GHz, with forward‐scattering radar‐cross‐section patterns maintaining &gt;90% correlation with the desired profiles. By integrating transparent photonic engineering with deep‐learning‐assisted inverse design, this work establishes a versatile platform for intelligent electromagnetic manipulation and paves the way for adaptive camouflage systems that reconcile optical transparency with advanced radio‐frequency deception. Camouflage ; Broadband ; Metamaterial ; Inverse scattering problem ; Transmittance ; Electromagnetic field ; Specular reflection ; Photonics ; Robustness (evolution) Metamaterials and Metasurfaces Applications ; Advanced Antenna and Metasurface Technologies ; Advanced Wireless Communication Technologies
Authors: Teng Cheng | Mengyang Li | Chufeng Zhao | Tao Wang | Xingwen Zheng | Liangbo Yang | Ying Diao | Sai Yang | Zhongli Hu
Source: BMC Genomics (article, 2025-05-09)
Field: Chemistry — Analytical Chemistry

Genome-wide identification, expression profile and selection analysis of the CPK gene family in Nelumbo nucifera This study represents the first comprehensive investigation of lotus CPK genes at a genome-wide level, revealing their uneven distribution among eight chromosomes. The NnCPKs were categorized into five groups, and an in-depth analysis of their structure and organization was conducted. By comparing genomes, we gained a better understanding of gene functions based on their homologs. Furthermore, the expression profiles in different tissues and responses to abiotic stresses indicated that these genes may play significant roles in lotus growth and development. These findings provide a valuable foundation for future functional studies of lotus CPK genes to explore their biological effects. Biology ; Genetics ; Gene ; Identification (biology) ; Selection (genetic algorithm) ; Genome ; DNA microarray ; Computational biology ; Gene family ; Gene expression ; Botany Chromatography in Natural Products ; Phytochemical Studies and Bioactivities ; Plant biochemistry and biosynthesis
Authors: Claire L. Dickson | Sabira Mohammed | Lauren Jones | Duncan J. Crick | Wojciech Augustyniak | Michael Beaumont | Jan-Christoph Westerman | Sarah Henshaw | Steven T. Johnston | Charles D. Blundell | Martin Watson | Z Takacs | Craig P. Butts
Source: The Analyst (article, 2025-01-01)
Field: Chemistry — Spectroscopy

A validated experimental NMR parameter dataset of organic molecules to assist benchmarking of 3D structure determination methods Over 1000 accurately defined and validated experimental long-range proton-carbon (<sup><i>n</i></sup><i>J</i><sub>CH</sub>) and proton-proton (<sup><i>n</i></sup><i>J</i><sub>HH</sub>) scalar coupling constants, with assigned <sup>1</sup>H/<sup>13</sup>C chemical shifts and their corresponding 3D structures are reported for fourteen relatively complex organic molecules. The experimental dataset comprises 775 <sup><i>n</i></sup><i>J</i><sub>CH</sub>, 300 <sup><i>n</i></sup><i>J</i><sub>HH</sub>, 332 <sup>1</sup>H chemical shifts and 336 <sup>13</sup>C chemical shifts, all validated against DFT-calculated values to identify misassignments. A subset of 565 <sup><i>n</i></sup><i>J</i><sub>CH</sub>, 205 <sup><i>n</i></sup><i>J</i><sub>HH</sub>, 172 <sup>1</sup>H chemical shifts and 202 <sup>13</sup>C chemical shifts from rigid portions of these molecules have been identified which could be particularly valuable for benchmarking computational methods for predicting NMR parameters. An exemplar application of this dataset is presented through benchmarking of the DFT mPW1PW91/6-311 g(dp) level of theory for computation of chemical shifts and scalar coupling constants and for testing scaling approaches for generating experimentally-relevant chemical shifts from DFT-computed magnetic shielding tensors. Benchmarking ; Molecule ; Organic molecules ; Data mining ; Computer science ; Materials science ; Chemistry ; Organic chemistry ; Business Molecular spectroscopy and chirality ; Metabolomics and Mass Spectrometry Studies ; Analytical Chemistry and Chromatography
Authors: Georgiana Fediuc | Mariana Spinei | Mircea Oroian
Source: Foods (article, 2025-11-13)
Field: Chemistry — Organic Chemistry

Cold-Pressed Walnut-Oil Adulteration with Edible Oils Detection Using Vis-NIR Spectroscopy The aim of this study is to evaluate the usefulness of UV-Vis-NIR spectroscopy as a tool for detecting the adulteration of cold-pressed walnut oil and other edible oils (rapeseed, sunflower, and soybean oils) at varying percentages. The spectra were recorded between 200 and 1800 nm, but the analyses focused on 350-1650 nm due to high UV and NIR absorption. Color was determined in CIEL*a*b* coordinates to achieve the differences among the samples. The spectra were submitted to several pre-treatment (none, normalization, SNV, MSC, baseline/detrend, first/second derivative, and 1st-order smoothing) to improve the statistical model's parameters. The differentiation of the samples was carried out using an unsupervised method (principal component analysis-PCA) and two supervised methods (linear discriminant analysis-LDA and partial least squares linear discriminant analysis-PLS-DA). Partial least squares regression (PLS-R) was used for predicting the degree of adulteration. Separation between the authentic and adulterated samples was visible in the PCA scores plot, primarily along the spectral regions of 420-500 nm (pigment-related absorption band) and 1150-1450 nm (lipid-associated band). PLS-DA was superior to DA for the discrimination of authentic/adulterated samples, with baseline spectra of 350-1650 nm yielding a 100% overall accuracy and near-perfect accuracy with MSC (98.48%). PLS-R was able to predict the adulteration level, depending on the pre-treatment applied. Partial least squares regression ; Linear discriminant analysis ; Edible oil ; Analytical Chemistry (journal) ; Principal component analysis ; Spectroscopy ; Linear regression ; Pattern recognition (psychology) Edible Oils Quality and Analysis ; Spectroscopy and Chemometric Analyses ; Essential Oils and Antimicrobial Activity
Authors: Matic Može | Yuheng Shang | Samo Jereb | Nina Kovač | Miha Štucin | Tim Štrus | Peter Rodič | Matevž Zupančič | Maria Rosaria Vetrano | Iztok Golobič
Source: Scientific Reports (article, 2025-08-12)
Field: Materials Science — Surfaces, Coatings and Films

Surface morphology effects on droplet spreading and rebound dynamics on subcooled superhydrophobic surfaces Subcooled superhydrophobic surfaces have notable applications in aerospace, energy, and refrigeration industries. Superhydrophobic behavior can be achieved with different microscale surface morphologies which can impact the water repellency and icephobicity of the surface. To comprehensively study how surface microstructure influences the spreading, rebounding, and freezing behavior of impacting droplets at various surface temperatures and droplet velocities, several types of surfaces were prepared within this study. Specifically, the effect of structure depth (approx. 3-30 μm) and of the structure type (randomized structure or directional microchannels) was investigated by preparing deep and shallow laser-made structures with either stochastic or deterministic features. Droplet impact tests were performed at Weber numbers between 50 and 185 and across surface temperatures from 25 °C to -30 °C. Surface morphology had a minimal effect on the maximum spreading factor, which was otherwise found to decrease by up to 9.5% when reducing the surface temperature from 25 °C to -30 °C. High-speed imaging revealed that the poorest rebound performance across all surfaces occurred at We ≅ 120, where the transition from the regular rebound to the splashing regime led to a higher prevalence of partial rebounds or full adhesion compared to We ≅ 50 or We ≅ 185. An average contact time of 11.1 ms was recorded across all four superhydrophobic surfaces and was largely independent of the surface microstructure. Under subcooled conditions with possible phase change, surface micro-/nanostructure affects droplet impact dynamics beyond static wetting consideration. Our findings show that microstructure depth and solid-liquid contact fraction significantly influence droplet rebound and/or adhesion on subcooled surfaces. Contact times increased significantly as the surface temperature was decreased and partial adhesion of the droplet was detected if the contact time exceeded ~ 20 ms. Higher relative humidity led to frost formation and hence to greater energy dissipation and droplet pinning during the receding phase, preventing a full rebound, which was independent of the surface morphology. Overall, shallow-featured surfaces exhibited superior water repellency at subcooled temperatures, attributed to their lower solid-liquid contact fraction. Subcooling ; Wetting ; Materials science ; Microstructure ; Contact angle ; Microscale chemistry ; Surface energy ; Morphology (biology) ; Nanostructure ; Composite material ; Nanotechnology ; Mechanics ; Heat transfer ; Geology Surface Modification and Superhydrophobicity ; Fluid Dynamics and Heat Transfer ; Icing and De-icing Technologies
Authors: Erdal Büyükbıçakcı
Source: Scientific Reports (article, 2025-11-17)
Field: Materials Science — Materials Chemistry

Geographic and thermal impact on the performance of hybrid PV–TE energy systems Photovoltaic (PV) modules typically convert only 15-22% of incident solar energy into electricity, with commercial modules averaging around 18-20% efficiency. Consequently, approximately 80-85% of solar energy is lost primarily as heat, increasing module temperatures to 50-75 °C and reducing electrical efficiency by about 0.4-0.5% per °C above standard conditions (25 °C). This substantial thermal loss presents an opportunity for energy recovery. Integrating thermoelectric generators (TEGs) with PV modules offers an effective method to recover this waste heat and convert it into additional electrical energy. This study presents a comparative assessment of a hybrid PV-TE system's performance across three geographically diverse cities-Stockholm, Berlin, and Istanbul. The analysis is based on a hybrid experimental-numerical framework, anchored by field-based experimental data from Istanbul and extended via a validated performance model to simulate outcomes for Berlin and Stockholm. Seven commercial TEG modules were benchmarked under a standardized portable rig; among these, TEG3 and TEG4 exhibited the strongest performance enhancements across the tested conditions, with the most significant gains observed under active cooling. All performance metrics are derived from on-site measurements of solar irradiance and temperature at all three locations; external NREL/JRC datasets were consulted solely for consistency checks. The incorporation of TEGs into PV modules led to significant performance enhancements at all three test sites. Across the three locations, the hybrid configuration achieved ~ 2-5% gains with TEG3 and ~ 5-9% with TEG4, relative to a PV-only baseline under matched conditions, with the magnitude of improvement depending on local thermal conditions. Within the tested summer midday window (June-August, 11:00-15:00 local time), Berlin exhibited higher mean hybrid efficiency than Istanbul, underscoring the role of geographic and thermal context. These results highlight the strong commercialization potential of PV-TE hybrid systems and support the strategic deployment of PV-TE technology in diverse climates by leveraging site-specific thermal management. Photovoltaic system ; Irradiance ; Solar irradiance ; Thermal ; Consistency (knowledge bases) ; Energy performance ; Solar energy ; Efficient energy use Advanced Thermoelectric Materials and Devices ; Solar Thermal and Photovoltaic Systems ; Integrated Energy Systems Optimization
Authors: Ari Pyykkönen | Artur Wodyński | Martin Kaupp | Juha Vaara
Source: Physical Chemistry Chemical Physics (article, 2025-01-01)
Field: Materials Science — Electronic, Optical and Magnetic Materials

First-principles paramagnetic NMR of a challenging Fe(<scp>v</scp>) bis(imido) complex: a case for novel density functionals beyond the zero-sum game We investigate computationally the hyperfine couplings (HFCs) and the consequent paramagnetic nuclear magnetic resonance (pNMR) chemical shifts of a recently synthesised doublet Fe(V) bis(imido) complex. Using conventional global hybrid density-functional theory (DFT) methods with varying exact-exchange admixture, a significant spin contamination problem is observed, leading to a massive spin-density spill-over to the strongly bound imido ligands and to the BH<sub>2</sub> group of the carbene framework. As a result, the computed paramagnetic NMR shifts, which are based on a combination of <i>ab initio</i> calculated <i>g</i>-tensor, DFT-calculated orbital shielding and DFT-based HFCs, disagree strongly with the available experimental <sup>1</sup>H NMR chemical shifts and predict unrealistic <sup>13</sup>C shifts in the spill-over region. While semi-local functionals like PBE do not suffer from the spin-contamination problem, their inherent delocalisation errors also lead to a too spread-out spin-density distribution. We demonstrate that, by applying novel local hybrid and range-separated local hybrid functionals with correction terms for strong-correlation and/or delocalisation errors to the HFC computations, the spin contamination problem is significantly reduced, while keeping delocalisation errors small. This results in more realistic pNMR shifts obtained for this system, also when compared to data obtained using correlated <i>ab initio</i> HFCs. Problems with the use of a global hybrid functional are already observed at the level of the underlying optimised structure, and employing a semi-local functional in structure optimisation is found to improve the situation. With that, the combined <i>ab initio</i>/DFT method with the latest (range-separated) local hybrid functionals is seen to reasonably reproduce the <sup>1</sup>H experiment and enable plausible predictions for the hitherto unreported <sup>13</sup>C shifts in this challenging iron complex. Paramagnetism ; Hyperfine structure ; Chemistry ; Zero (linguistics) ; Density functional theory ; Chemical shift ; Nuclear magnetic resonance ; Computational chemistry ; Physical chemistry ; Condensed matter physics ; Physics ; Atomic physics Magnetism in coordination complexes ; Advanced NMR Techniques and Applications ; Molecular spectroscopy and chirality