jablonkagroup/rise_ai_scientists huggingface dataset:
Authors: Lucas Chiarentin | Vera Moura | Alberto A. C. C. Pais | Carla Vitorino
Source: Pharmaceutics (article, 2025-06-26)
Field: Chemistry — Analytical Chemistry

AQbD Approach Applied to NIR in a Complex Topical Formulation: Bifonazole as Case Study <b>Background:</b> A key challenge in modern pharmaceutical research is developing predictive models for drug formulation behavior. Since permeability is closely linked to molecular properties, considering a broad of characteristics is essential for building reliable predictive tools. Near-infrared spectroscopy (NIR), a non-destructive, non-invasive, and chemically specific method, offers a powerful alternative to current gold-standard methods approved by regulatory agencies. <b>Objectives:</b> This study aims to apply a partial analytical quality by design (AQbD) approach to enhance the understanding and development of NIR and RP-HPLC methodologies. <b>Methods:</b> The employment of NIR with multivariate data analysis enabled the establishment of chemometric models for the classification and quantification of bifonazole (BFZ) in cream formulations. <b>Results:</b> An analytical target profile (ATP) was defined to guide the selection of critical method variables and support method design and development activities. Risk assessment was carried out using an Ishikawa diagram. For the RP-HPLC method, key performance parameters such as peak area, theoretical plates, tailing factor, and assay were evaluated, while NIR spectra and BFZ concentration were considered for method performance. The quantification models enabled the accurate determination of BFZ content, yielding results of 8.48 mg via NIR and 8.34 mg via RP-HPLC, with an RSD of 1.25%. <b>Conclusions</b>: These findings demonstrate the robustness and reliability of the models, making them suitable for routine quality control of BFZ formulations. Future research should aim to explore its use for monitoring permeation dynamics in real time and integrating it into regulatory frameworks to standardize its application in pharmaceutical quality control and formulation development. Bifonazole ; Quality by Design ; Computer science ; Robustness (evolution) ; Near-infrared spectroscopy ; Biochemical engineering ; Machine learning ; Data mining ; Chemistry Spectroscopy and Chemometric Analyses ; Spectroscopy Techniques in Biomedical and Chemical Research ; Pesticide Residue Analysis and Safety
Authors: Ole‐Christian Galbo Engstrøm | Martin Holm Jensen
Source: Journal of Chemometrics (article, 2025-03-01)
Field: Chemistry — Analytical Chemistry

Fast Partition‐Based Cross‐Validation With Centering and Scaling for XTX$$ {\mathbf{X}}^{\mathbf{T}}\mathbf{X} $$ and XTY$$ {\mathbf{X}}^{\mathbf{T}}\mathbf{Y} $$ ABSTRACT We present algorithms that substantially accelerate partition‐based cross‐validation for machine learning models that require matrix products and . Our algorithms have applications in model selection for, for example, principal component analysis (PCA), principal component regression (PCR), ridge regression (RR), ordinary least squares (OLS), and partial least squares (PLS). Our algorithms support all combinations of column‐wise centering and scaling of and , and we demonstrate in our accompanying implementation that this adds only a manageable, practical constant over efficient variants without preprocessing. We prove the correctness of our algorithms under a fold‐based partitioning scheme and show that the running time is independent of the number of folds; that is, they have the same time complexity as that of computing and and space complexity equivalent to storing , and . Importantly, unlike alternatives found in the literature, we avoid data leakage due to preprocessing. We achieve these results by eliminating redundant computations in the overlap between training partitions. Concretely, we show how to manipulate and using only samples from the validation partition to obtain the preprocessed training partition‐wise and . To our knowledge, we are the first to derive correct and efficient cross‐validation algorithms for any of the 16 combinations of column‐wise centering and scaling, for which we also prove only 12 give distinct matrix products. Scaling ; Partition (number theory) ; Scaling law ; Physics ; Partition function (quantum field theory) ; Partition coefficient ; Mathematical physics ; Thermodynamics ; Combinatorics ; Mathematics ; Chemistry ; Quantum mechanics ; Geometry ; Chromatography Spectroscopy and Chemometric Analyses ; Spectroscopy Techniques in Biomedical and Chemical Research
Authors: Eugenio Parente | Rocchina Pietrafesa | Francesca De Filippis | Alessandra De Vivo | Maria Grazia Labella | Marina Hidalgo | Emanuela Lavanga | Annamaria Ricciardi
Source: bioRxiv (Cold Spring Harbor Laboratory) (article, 2025-12-16)
Field: Chemistry — Organic Chemistry

A survey of bacterial and fungal communities of table olives Table olives are produced from a large number of olive varieties subjected to different trade preparations, resulting in a highly heterogeneous family of fermented foods. To characterise the diversity of bacterial and fungal communities and its relationship with variety, ripeness, and trade preparation, we surveyed 363 samples from 40 producers across 6 countries, combining physicochemical measurements, viable counts, and amplicon-based metagenomics. This is the largest survey of table olive microbial communities to date and includes the first culture-independent characterisation of microbial communities for several Italian PDO and non-PDO varieties, most notably Oliva di Gaeta. The contrast between alkali-treated and naturally fermented olives was the dominant structuring factor, with HALAB (Halophilic and Alkalophilic Lactic Acid Bacteria) and other halophiles enriched in alkali-treated varieties and a diverse array of Lactobacillaceae and Pseudomonadota characterising naturally fermented olives. Despite these consistent signals, striking variability was observed within the same variety and even within the same producer, driven by stochastic colonization events, house microbiota, and the widespread use of small fermentation vessels. This variability obscured variety-specific microbial signatures and prevented reliable discrimination of Italian PDO varieties from similar non-PDO counterparts using amplicon-based approaches. The ecological and taxonomic complexity documented here, encompassing bacterial and fungal genera with largely untapped starter and flavour potential, provides the foundation for the development of variety-specific microbiome-based starter cultures. Ripeness ; Fermentation ; Amplicon sequencing ; Fungal Diversity ; Microbiome ; Diversity (politics) ; Table (database) ; Metagenomics Edible Oils Quality and Analysis ; Potato Plant Research ; Ginger and Zingiberaceae research
Authors: Randall Kliman | Yuankai Huang | Ye Zhao | Yongsheng Chen
Source: Plant Direct (article, 2025-03-01)
Field: Chemistry — Analytical Chemistry

Toward an Automated System for Nondestructive Estimation of Plant Biomass Accurate and nondestructive estimation of plant biomass is crucial for optimizing plant productivity, but existing methods are often expensive and require complex experimental setups. To address this challenge, we developed an automated system for estimating plant root and shoot biomass over the plant's lifecycle in hydroponic systems. This system employs a robotic arm and turntable to capture 40 images at equidistant angles around a hydroponically grown lettuce plant. These images are then processed into silhouettes and used in voxel-based volumetric 3D reconstruction to produce detailed 3D models. We utilize a space carving method along with a raytracing-based optical correction technique to create high-accuracy reconstructions. Analysis of these models demonstrates that our system accurately reconstructs the plant root structure and provides precise measurements of root volume, which can be calibrated to indicate biomass. Nondestructive testing ; Biomass (ecology) ; Estimation ; Environmental science ; Computer science ; Remote sensing ; Engineering ; Biology ; Geology ; Systems engineering ; Agronomy ; Medicine Spectroscopy and Chemometric Analyses ; Leaf Properties and Growth Measurement ; Smart Agriculture and AI
Authors: Salem Merabti
Source: Sigma Journal of Engineering and Natural Sciences – Sigma Mühendislik ve Fen Bilimleri Dergisi (article, 2025-01-01)
Field: Materials Science — Materials Chemistry

Prediction of the compressive strength in high-strength concrete cores through the destructive method Destructive testing (DT) was conducted on high-strength concrete to explore the influence of various factors on its compressive strength.Specifically, three types of core samples were extracted from blocks with length-to-diameter (L/D) ratios of 1 and 2. Additionally, three other types of cast specimens with an L/D ratio of 2 were produced from the same composition.The results of the compressive tests were individually and collectively compared with standard cylindrical specimens.Correlations were established with standard cylindrical specimens to predict the compressive strength of different sizes of cores and cast specimens.Various statistical indicators, including root mean square error (RMSE) and standard deviation (SD), were evaluated to ensure the accuracy of the correlation predictions.The analysis of the results indicates that the L/D ratio, curing method, and specimen size impact the compressive strength of high-strength concrete.However, specimen size was found to have the most significant influence on the specimens' response.The best estimation of the compressive strength of cores compared to standard cylinders was obtained using exponential models.These models provided accurate estimates in terms of statistical indicators.The lowest coefficients of variance (CV) and average relative error (ARE), which ensure high precision, were recorded for cores with an L/D ratio of 2. Depending on the L/D ratio, the diameter of the cores, and the storage environment of the standard cylinders, the conversion factors for high-strength concrete cores varied between 0.543 and 0.972.Further research should focus on refining these conversion factors and exploring the effects of other variables on high-strength concrete's compressive strength. Compressive strength ; Materials science ; Composite material ; Nondestructive testing ; Geotechnical engineering ; Geology ; Physics Material Properties and Failure Mechanisms ; Structural mechanics and materials ; Engineering Diagnostics and Reliability
Authors: Yang Shi | Yue Mao | Jiawei Feng | Yujie Xue
Source: Journal of Applied Physics (article, 2025-11-24)
Field: Materials Science — Electronic, Optical and Magnetic Materials

Improving radiation performance of low-frequency magnetoelectric antennas based on structure–circuit coupling To address the technical challenge of narrow bandwidth in low-frequency magnetoelectric (ME) antennas, existing solutions, which primarily rely on structural optimization, have not favored a compact antenna design. In response to this issue, this paper introduces a novel approach based on a structure–circuit coupling to broaden the bandwidth of ME antennas. By incorporating an inductor into the antenna circuit to induce an additional electrical resonance, which interacts with the antenna's inherent electromechanical resonance, we achieve multiple resonant modes. Through the development of a structure–circuit coupling simulation model, we investigate the impact of circuit parameters on the antenna's resonance characteristics, uncover the mechanism of the multi-resonant mode, and identify optimal parameter conditions. The effectiveness of the proposed method is validated. Our findings reveal that when the added inductor value is 13 mH, the operating frequency band, corresponding to a ME coefficient of 30.11Vcm−1Oe−1 (compared to the coefficient value at the 3 dB bandwidth without the inductor), is expanded by 942%. This research holds the potential to provide new theoretical insights for the optimization of ME antennas. Inductor ; Bandwidth (computing) ; Coupling (piping) ; Equivalent circuit ; Coupling coefficient of resonators ; Inductive coupling ; Radiation ; Reflection coefficient Multiferroics and related materials ; Antenna Design and Analysis ; Magnetic Properties and Synthesis of Ferrites
Authors: Abhishek Kumar Singh
Source: International Journal of Apllied Mathematics (article, 2025-09-27)
Field: Materials Science — Materials Chemistry

ENHANCED ENERGY CONVERSION IN HYBRID PHOTOVOLTAIC–THERMOELECTRIC SYSTEMS: A SIMULATION-BASED MULTI-PHYSICS OPTIMIZATION STUDY The efficiency of conventional photovoltaic (PV) systems remains constrained by thermal losses, where excess heat not only reduces electrical output but also shortens module lifespan. Hybridization with thermoelectric (TE) modules offers a promising pathway to recover part of this wasted energy, yet existing studies have often been limited to laboratory conditions or isolated component analyses. This study develops a MATLAB-based simulation framework to evaluate the technical and economic performance of four PV–TE configurations: Baseline Bi₂Te₃, Film+, Film+PCM, and Film+PCM+Heat Pipe. Seasonal irradiance and temperature datasets were employed to assess hybrid efficiency, seasonal and annual energy yields, daily hybrid gains, and Levelized Cost of Electricity (LCOE). Results show that hybrid configurations consistently outperform PV-only systems, with the Film+PCM+Heat Pipe case achieving the highest gains. Seasonal hybrid efficiency reached ~19% in winter, while annual hybrid yield improved by 2–3 kWh per module. Daily hybrid gains of up to 0.8% confirm incremental but reliable advantages. Importantly, these improvements were achieved without increasing LCOE, which remained at ~0.05 USD/kWh. The findings demonstrate that hybrid PV–TE systems can enhance solar energy harvesting in a cost-neutral manner, offering practical potential for scalable deployment and resilience across diverse climatic conditions. Photovoltaic system ; Hybrid system ; Software deployment ; Irradiance ; Electricity ; Scalability ; Resilience (materials science) ; Baseline (sea) ; Component (thermodynamics) Advanced Thermoelectric Materials and Devices ; Hybrid Renewable Energy Systems
Authors: Figen Balo | Alptekin Ulutaş | İlknur Arı | Dillip Kumar Das | Željko Stević
Source: Buildings (article, 2025-12-19)
Field: Chemistry — Spectroscopy

Simulation-Based Hybrid Analysis of Eco-Friendly Wall Coatings Using LODECI, MAXC and DEPART Methods for Energy-Efficient Buildings Thermal insulation is essential in lowering the energy consumption of buildings. However, many fossil-based insulation and exterior cladding materials are derived from petrochemical components, which often have adverse ecological impacts. This study explores the effectiveness of integrating sustainable thermal insulation solutions into building design to reduce energy consumption and minimize ecological impact. Focusing on an energy-efficient breakfast house located in Van, Turkey, the project was modeled using Autodesk-Revit software (2023). A comprehensive analysis was conducted by generating eighty alternative scenarios, combining two distinct wall structures, eight fiber-based natural insulation materials, and five wood-based exterior cladding materials. The energy performance of each scenario was evaluated using IES-VE software (2024.1), focusing on annual total energy consumption and CO2 emissions, while accounting for regional climatic conditions and targeted indoor comfort levels. To further refine the selection of optimal materials, a hybrid evaluation was performed using multi-attribute decision approaches, including LODECI, MAXC, and DEPART. These methods provided a systematic framework for comparing the performance of wood-based insulation materials across multiple criteria. In order to verify the accuracy of the proposed multi-attribute decision models, a comparative analysis has been undertaken with other multi-attribute decision methods (COPRAS, ARAS and WASPAS). The study highlights the technical feasibility of incorporating cost-effective, eco-friendly fiber-based and wood-based materials into building envelopes, demonstrating their potential to significantly enhance energy efficiency and reduce environmental impact. By combining advanced simulation tools with robust decision-making methodologies, this research offers a scientifically grounded approach to sustainable architectural design, providing important outputs for future applications in energy-efficient construction. Cladding (metalworking) ; Energy consumption ; Software ; Thermal insulation ; Efficient energy use ; Material selection ; Simulation software ; Decision support system Aerogels and thermal insulation ; Environmental Impact and Sustainability ; Hygrothermal properties of building materials
Authors: Tāo Zhāng | Weiwei Shao | Haiyang Zhou | Shujing Xia | Jie Zeng | Jing Ren | Xueyang Wang | Hua Zhu
Source: Oncology Letters (review, 2025-10-14)
Field: Chemistry — Organic Chemistry

Role of signaling pathways in lung cancer development and advances in targeted therapies (Review) Lung cancer is one of the most prevalent and lethal cancers worldwide, markedly contributing to cancer-related morbidity and mortality. The development and progression of lung cancer involve intricate signaling pathways that regulate essential cellular processes such as proliferation, survival, metastasis and resistance to therapy. These pathways can be disrupted by genetic mutations, epigenetic alterations or environmental factors including tobacco smoke and air pollution. In the past decade, considerable advancements have been made in elucidating the molecular mechanisms underlying lung cancer pathogenesis. This progress has facilitated the identification of key oncogenic drivers and the development of targeted therapies that have revolutionized treatment options. The present review provides an overview of critical signaling pathways implicated in lung cancer pathogenesis, including EGFR, anaplastic lymphoma kinase, KRAS, PI3K/AKT/mTOR and immune checkpoints. It also examines recent developments in targeted therapies such as next-generation tyrosine kinase inhibitors, monoclonal antibodies and combination strategies along with their clinical implications. By highlighting the molecular complexities associated with lung cancer and emerging therapeutic innovations, the present review highlights the significance of precision medicine in improving patient outcomes and shaping future treatments for lung cancer. Lung cancer ; Signal transduction ; Targeted therapy ; Cancer ; Metastasis ; Carcinogenesis ; Anaplastic lymphoma kinase ; Tyrosine kinase Synthesis and biological activity ; Glutathione Transferases and Polymorphisms
Authors: Tianyi Huang | Jaffar Khan | Sheryar Lakhani | Albert M. Li | Aditya Vyas | James Hunt | Sara Andrea Espinosa Garcia | Bo Liang
Source: Crystals (article, 2025-11-08)
Field: Materials Science — Materials Chemistry

The Crystallography of Enzymes: A Retrospective and Beyond Crystallography plays a crucial role in understanding the functions of macromolecules by determining their three-dimensional structures at the atomic level. This review outlines the history of crystallization, explains the principles of crystallization, and provides a comprehensive retrospective on the role of crystallography in enzymology, with a particular focus on the seven Enzyme Commission (EC) classes. For each class, we highlight representative enzymes and the specific mechanistic insights enabled by crystal structures, oxidoreductases (the “yellow enzyme” lineage), transferases (phosphotransferase systems), hydrolases (RNase III and chymotrypsin), lyases (fumarase), isomerases (pseudouridine synthases), ligases (E3 ubiquitin ligases), and translocases (ATP synthase), emphasizing cofactor usage, conformational change, regulation, and implications for disease and drug discovery. We also compile EC-wide statistics from the Protein Data Bank (PDB) to quantify structural coverage. The limitations and challenges of current crystallization techniques are addressed, along with alternative experimental methods for structural elucidation. In addition, emerging computational tools and biomolecular design are also discussed. By reviewing the trajectory of enzymology and crystallography, we demonstrated their profound impact on biochemistry and therapeutic discovery. Protein Data Bank ; Protein crystallization ; Protein structure ; Cofactor ; Triosephosphate isomerase ; Commission Enzyme Structure and Function ; Protein Structure and Dynamics ; Biochemical and Molecular Research
Authors: Jianliang Chen | J.B. Jiang | Sui Jian-hua | Zhenzhen Wei
Source: Preprints.org (preprint, 2025-04-22)
Field: Materials Science — Polymers and Plastics

CAD Technology for Fabric Weave Design Based on Digital Generation and Arrangement of Yarns To address the problems of limited basic tissue loops and insufficient control of floating-length threads in WCAD and other programs, the YWCAD system for fabric tissue design was developed by adopting the directional and non-directional dual-path generating mechanism of yarn, the multi-structural generating mode of tissues, and the algorithm of preferential selection of floating-length threads. The directional mode of yarn generates the target yarn based on the fractional structure, and the non-directional mode randomly combines the decomposition conditions through the algorithm to realize the exponential expansion of yarn morphology; the weave generates and builds the single/multi-structure dual mode, with the single structure supporting the manual or random setting of the number of flights, and the multi-structure integrating the three elements of yarn selection, alignment ratio and number of flights to break through the technological bottleneck of the poor diversity of the weave; and at the same time, it introduces three-fold optimization of the maximal floating length, the average floating length and the uniformity of the distribution of the weave points. Simultaneously, the maximum floating length, average floating length, and uniformity of tissue point distribution are introduced as triple optimization indexes, and the intelligent screening algorithm solves production problems such as fabric arching and uneven tension. Experiments show that this system significantly improves fabric tissue diversity while guaranteeing the rationality of the process, and provides a new intelligent solution for the digital generation of fabric tissue. CAD ; Engineering drawing ; Engineering ; Technology CAD ; Computer science ; Manufacturing engineering Textile materials and evaluations