jablonkagroup/rise_ai_scientists huggingface dataset:
Authors: Taha Alqahtani | Ali Alqahtani | Ahmed A. Almrasy
Source: BMC Chemistry (article, 2025-09-23)
Field: Chemistry — Analytical Chemistry

Development and validation of a sustainable spectrofluorimetric method for simultaneous quantification of amlodipine and aspirin using genetic algorithm-enhanced partial least squares regression The widespread clinical utilization of amlodipine-aspirin combinations, despite potential pharmacodynamic interactions and the high prevalence of drug-drug interactions in cardiovascular patients, necessitates robust analytical methods for pharmaceutical quality control and therapeutic drug monitoring. Current analytical approaches face limitations including lengthy analysis times, substantial solvent consumption, and high operational costs. This study presents a novel spectrofluorimetric method coupled with genetic algorithm-enhanced partial least squares (GA-PLS) regression for simultaneous quantification of amlodipine and aspirin in pharmaceutical formulations and biological plasma samples. Synchronous fluorescence spectroscopy at Δλ = 100 nm in 1% sodium dodecyl sulfate-ethanolic medium enhanced spectral characteristics, while chemometric approaches were essential to address remaining spectral overlap for accurate quantification. The GA-PLS approach demonstrated superior performance over conventional partial least squares regression, achieving relative root mean square errors of prediction (RRMSEP) of 0.93 and 1.24 for amlodipine and aspirin respectively, with limits of detection of 22.05 and 15.15 ng/mL. Genetic algorithm optimization reduced spectral variables to approximately 10% of the original dataset while maintaining optimal model performance with only two latent variables. Method validation according to ICH Q2(R2) guidelines demonstrated excellent accuracy (98.62-101.90% recovery) and precision (RSD < 2%) across the analytical range of 200-800 ng/mL. Statistical comparison with established HPLC reference methods showed no significant differences, while application in human plasma achieved recoveries of 95.58-104.51% with coefficient of variation below 5%. Multi-dimensional sustainability assessment using the MA Tool and RGB12 whiteness evaluation achieved an overall score of 91.2%, demonstrating clear superiority over conventional HPLC-UV (83.0%) and LC-MS/MS (69.2%) methods across environmental, analytical, and practical dimensions. The developed method provides a sustainable, cost-effective alternative for routine pharmaceutical analysis, demonstrating enhanced performance through intelligent variable selection and improved operational efficiency. Partial least squares regression ; Amlodipine ; Aspirin ; Accuracy and precision ; Chemometrics ; Linear regression ; Cross-validation ; Pharmacodynamics ; Principal component regression Analytical Methods in Pharmaceuticals ; Analytical Chemistry and Chromatography ; Spectroscopy and Chemometric Analyses
Authors: Hauke Goldbeck | Stephan Wulfinghoff
Source: International Journal for Numerical Methods in Engineering (article, 2025-11-24)
Field: Materials Science — Electronic, Optical and Magnetic Materials

Computational Homogenization in Three‐Dimensional Magnetostatics Using Empirically Corrected Cluster Cubature (E3C) Hyper‐Reduction ABSTRACT The recently published hyper‐reduction method “Empirically Corrected Cluster Cubature” (E3C) is applied for the first time in three dimensions (here magnetostatics). The method is verified to give accurate results even for a small number of integration points, such as 15 for 3D microstructure simulations. The influence of the number of snapshots and modes, as well as the number of integration points, is investigated and the set with the best performance is selected, showing hyper‐reduction errors of less than 1%. Exemplary simulations, including a two‐scale simulation are considered illustrating the performance of the E3C method for 3D simulations. Homogenization (climate) ; Cluster (spacecraft) ; Set (abstract data type) ; Finite element method ; Numerical integration ; Magnetostatics Magnetic Properties and Applications ; Advanced Mathematical Modeling in Engineering ; Electromagnetic Simulation and Numerical Methods
Authors: Haoyu Niu | Yuanyuan Li | Gang Wang | Yue Wang | Hui Huang | Ling Yao | Yihan Wang | Mingliang Zhang | Kai Li
Source: Chinese Journal of Luminescence (article, 2025-01-01)
Field: Chemistry — Analytical Chemistry

Preparation of Surface Molecularly Imprinted Fluorescence Sensor Based on UIO-66-NH&lt;sub&gt;2 &lt;/sub&gt;and Its Application in Detection of Rhodamine 6G 93.2%~104. Rhodamine 6G ; Materials science ; Fluorescence ; Rhodamine ; Rhodamine B ; Molecularly imprinted polymer ; Nanotechnology ; Optoelectronics ; Selectivity ; Optics ; Chemistry ; Organic chemistry ; Physics ; Catalysis Dye analysis and toxicity
Source: Global NEST Journal (article, 2025-07-09)
Field: Materials Science — Electronic, Optical and Magnetic Materials

Green Energy Management in Electric Vehicles with Regenerative Braking Using Supercapacitors and Batteries &lt;p&gt;This work presents the design and implementation of an energy management system for electric vehicles utilizing regenerative braking. The hybrid power supply comprises a lithium-ion battery bank and a supercapacitor bank. Bidirectional DC-DC converters are employed to manage power flow between the energy storage elements and the DC motor. Regenerative braking allows kinetic energy recovery during deceleration, which is stored in the supercapacitors due to their high power density. The supercapacitors also handle high current demands during acceleration, reducing battery stress. Passive equalization circuits are used for the batteries and supercapacitors to avoid overvoltage conditions. The control system is implemented in MATLAB/Simulink and hardware-in-the-loop testing is performed with a dSPACE platform. Experimental results demonstrated up to 65% regeneration efficiency, with good agreement between simulated and practical values. The supercapacitors successfully supplied momentary high current loads, avoiding premature current limitation by the battery protection system. The results confirm the feasibility of the proposed architecture for electric vehicle applications requiring high power and energy recovery.&lt;/p&gt; Supercapacitor ; Regenerative brake ; Energy storage ; Automotive engineering ; Energy management ; Energy (signal processing) ; Engineering ; Chemistry ; Physics ; Brake ; Capacitance ; Power (physics) ; Electrode Supercapacitor Materials and Fabrication ; Electric and Hybrid Vehicle Technologies ; Electric Vehicles and Infrastructure
Authors: J. Scott P. McCain | Gregory L. Britten | Sean R. Hackett | Michael J. Follows | Gene‐Wei Li
Source: The ISME Journal (article, 2025-01-01)
Field: Chemistry — Spectroscopy

Microbial reaction rate estimation using proteins and proteomes Microbes transform their environments using diverse enzymatic reactions. However, it remains challenging to measure microbial reaction rates in natural environments. Despite advances in global quantification of enzyme abundances, the individual relationships between enzyme abundances and their reaction rates have not been systematically examined. Using matched proteomic and reaction rate data from microbial cultures, we show that enzyme abundance is often insufficient to predict its corresponding reaction rate. However, we discovered that global proteomic measurements can be used to make accurate rate predictions of individual reaction rates (median R2 = 0.78). Accurate rate predictions required only a small number of proteins and they did not need explicit prior mechanistic knowledge or environmental context. These results indicate that proteomes are encoders of cellular reaction rates, potentially enabling proteomic measurements in situ to estimate the rates of microbially mediated reactions in natural systems. Biology ; Proteome ; Context (archaeology) ; Abundance (ecology) ; Reaction rate ; Computational biology ; Biological system ; Biochemical engineering ; Ecology ; Bioinformatics ; Biochemistry Advanced Proteomics Techniques and Applications ; Microbial Community Ecology and Physiology ; Bacteriophages and microbial interactions
Authors: haixia pan | Shu Liu | P. T. Wang | Xueming Yang | Dong H. Zhang | Kopin Liu
Source: Nature Communications (article, 2025-11-25)
Field: Chemistry — Spectroscopy

State-correlated reaction dynamics unveiled in full from a single product-image measurement Electron- or photoionization mass spectrometry coupled with product time-of-flight measurement is a universal detection scheme, which has been playing pivotal role in advancing our fundamental understanding of chemical reactions. This powerful detection scheme, however, usually does not provide the product state-specific information. Here, we propose a variant of universal detection with state-resolving capability by leveraging a three-dimensional velocity-map imaging detector with vacuum-ultraviolet photoionization probe. As demonstrated by a crossed-beam reaction of F + CH<sub>4</sub> → CH<sub>3</sub>(v<sub>i</sub>) + HF(v), both product vibrational branching and state-resolved angular distributions are simultaneously unveiled in a (v<sub>i</sub>, v) pair-correlated manner from a single product-image measurement, which enables us to gain previously inaccessible insights. Comparisons with a six-dimensionality quantum dynamics calculation show excellent agreements, validating the approach. The proposed method is general and should open a new opportunity to gain deeper insights into many important complex chemical processes that are otherwise difficult to study. Photoionization ; Detector ; Product (mathematics) ; Branching (polymer chemistry) ; Dynamics (music) ; Quantum Mass Spectrometry Techniques and Applications ; Advanced Chemical Physics Studies ; Spectroscopy and Quantum Chemical Studies
Authors: Jing Wang | Anna Wirth-Singh | Vishwanath Saragadam | Rose Johnson | Arka Majumdar | Ashok Veeraraghavan
Source: Nature Communications (article, 2025-11-21)
Field: Materials Science — Electronic, Optical and Magnetic Materials

A golay metalens for long-range, large aperture, thermal imaging via sparse aperture computational imaging Long-range imaging in the Mid-wave infrared (MWIR) is crucial for defense, industrial and environmental applications, requiring very large aperture (~100-1000 mm) lenses for high-resolution imaging. Glass-based refractive optics make such systems bulky and expensive. Metalenses are lightweight alternatives but face fabrication limits at large apertures. We proposed a computational imaging strategy, the Golay metalens, combining (a) a small aperture array in designed spatial configuration and (b) a reconstruction algorithm that recover high-resolution, high-contrast images as though obtained by a single large aperture lens. The design is inherently scalable to larger apertures. A prototype in 89 mm diameter, 356 mm focal length was demonstrated, achieving near diffraction-limited performance enhanced by an image reconstruction algorithm with neural network-based denoising. A large recursive Golay metalens was further designed, demonstrating improved spatial resolution in simulations. Our development represents a significant step toward practical, high-performance MWIR imaging systems that are both scalable and accessible. Binary Golay code ; Coded aperture ; Aperture (computer memory) ; Spectral imaging ; Image resolution ; Iterative reconstruction ; Numerical aperture ; Scalability ; Synthetic aperture radar ; Resolution (logic) Metamaterials and Metasurfaces Applications ; Adaptive optics and wavefront sensing ; Random lasers and scattering media
Authors: Olivia Mallick | Muktish Acharyya
Source: The European Physical Journal B (article, 2025-11-01)
Field: Materials Science — Electronic, Optical and Magnetic Materials

Compensation in trilayered anisotropic 6-state clock model Phase diagram ; Monte Carlo method ; Compensation (psychology) ; Anisotropy ; Magnetization ; Boundary value problem ; Boundary (topology) ; Periodic boundary conditions Magnetic and transport properties of perovskites and related materials ; Physics of Superconductivity and Magnetism ; Theoretical and Computational Physics
Authors: Gizem Baysan | Efe Kemal Akdoğan | Oylum Çolpankan Güneş | Pınar Akokay Yilmaz | Aylin Kara | R. Buğra Hüsemoğlu | Merve Perpelek | Aylin Ziylan Albayrak | Bekir Uğur Ergür | Hasan Havıtçıoğlu
Source: Journal of Materials Science (article, 2025-07-01)
Field: Materials Science — Biomaterials

In vitro and in vivo evaluations of Loofah (Luffa cylindrica) micro- and PHBV nanofiber-integrated hydrogel scaffolds for meniscus regeneration Abstract This study focuses on developing a composite hydrogel scaffold for meniscus regeneration by integrating loofah ( Luffa cylindrica ) microfibers and poly(3-hydroxybutyrate-co-3-hydroxyvalerate) (PHBV) nanofibers as cell adhesion sites and mechanical reinforcements into a biomimetic collagen/chitosan matrix Scaffolds were chemically cross-linked with a natural cross-linker genipin (0.1%, 0.3%, 0.5%) and fabricated via freeze-drying to achieve optimal porosity and mechanical stability. The 0.3% genipin-cross-linked composite hydrogel scaffold (PL/ChtCol-3) demonstrated the highest compressive strength, damping capacity, and water absorption, and was selected for biocompatibility evaluation. In vitro studies using rabbit bone marrow-derived mesenchymal stem cells (rMSCs) confirmed the scaffold’s nontoxicity and biocompatibility, promoting cell attachment, proliferation, and type II collagen expression. In vivo analysis was conducted using a standardized meniscus defect model in 24 New Zealand rabbits, divided into three groups: empty defect, cell-free scaffold, and cell-laden scaffold. Postimplantation assessments, including Micro-CT, biomechanical, histological, and immunohistochemical analyses showed that the cell-laden PL/ChtCol-3 scaffold significantly enhanced meniscus regeneration. Notably, it reduced defect volume and restored compressive modulus to levels comparable with native tissue. These findings demonstrate that the PL/ChtCol-3 scaffold, particularly when combined with rMSCs, holds strong potential as a biomimetic and regenerative platform for meniscus tissue engineering. Graphical abstract Materials science ; Regeneration (biology) ; Meniscus ; Nanofiber ; In vivo ; Tissue engineering ; In vitro ; Solid mechanics ; Composite material ; Biomedical engineering ; Biology ; Cell biology Silk-based biomaterials and applications ; Tendon Structure and Treatment ; Electrospun Nanofibers in Biomedical Applications
Authors: Yirui Hong | Kira S. Makarova | Andy A. Garcia | Rachel Xu | Friedhelm Pfeiffer | Paula V. Welander | Mechthild Pohlschröder
Source: Nature Communications (article, 2025-09-25)
Field: Materials Science — Materials Chemistry

Uncovering the prevalence, key biogenesis enzymes, and biological significance of archaeal lipoproteins Lipid-anchored proteins are integral components of cell surfaces. In bacteria, lipidation of proteins with a conserved lipobox motif ([L/V/I]<sup>-3</sup> [A/S/T/V/I]<sup>-2</sup> [G/A/S]<sup>-1</sup> [C]<sup>+1</sup>) is catalyzed by prolipoprotein diacylglyceryl transferase (Lgt). Although lipobox-containing proteins, or lipoproteins, are predicted to be abundant in several archaeal species, no archaeal homologs of Lgt have been identified, suggesting distinct lipidation enzymes evolved in archaea to accommodate their unique membrane lipids. Here, we predicted lipoprotein presence for all major archaeal lineages and revealed a high prevalence of lipoproteins across the domain Archaea. Using comparative genomics, we identified a comprehensive set of candidates for archaeal lipoprotein biogenesis components (Ali). Genetic and biochemical characterization in the archaeon Haloferax volcanii confirmed that two paralogous genes, aliA and aliB, are important for lipoprotein lipidation. Moreover, deletion of both genes led to a complete absence of diphytanylglyceryl thioether from lipoprotein extracts, revealing the chemical nature of lipid anchors in Hfx. volcanii lipoproteins. Disruption of AliA- and AliB-mediated lipoprotein lipidation caused severe growth defects, decreased motility, and cell-shape alterations, underscoring the importance of lipoproteins in archaeal cell physiology. Notably, AliA and AliB exhibit distinct, non-redundant enzymatic activities with potential substrate selectivity, uncovering a new layer of regulation in prokaryotic lipoprotein lipidation. Biogenesis ; Haloferax volcanii ; Archaea ; Lipid-anchored protein ; Lipoprotein ; Gene Enzyme Structure and Function ; Bacterial Genetics and Biotechnology ; RNA and protein synthesis mechanisms
Authors: Miao Yu | Tim Stodola | Brian S. White | Susan Sheehan | Sheng Li | Vivek M. Philip | Ron Korstanje | Brian Hoffmann | J. Matthew Mahoney
Source: ChemRxiv (preprint, 2025-07-16)
Field: Chemistry — Spectroscopy

Open Source Spatial Reactomics (OSSpRe) Workflow for Trapped Ion Mobility Spectrometry (TIMS) Coupled with High Resolution Mass Spectrometry Imaging Mass spectrometry imaging (MSI) with ion mobility improves the specificity of spatially quantifying lipids and small molecule metabolites. However, existing computational frameworks for analyzing this high-dimensional data are limited by proprietary software, compound annotation, scalability issues on high-performance computing systems, inability to incorporate ion mobility, and lack of support for investigating spatial reactions among small molecules. Paired mass distance based reactomics, on the other hand, can reveal reaction level changes and has not been applied in MSI data analysis. In this work, a R based open-source spatial reactomics (OSSpRe) workflow is developed to analyze MSI data with ion mobility. This workflow provides a scalable and reproducible solution to handle high-resolution MSI data, compounds annotation based on publicly available ion mobility databases, as well as the investigation of spatial biochemical reactions within tissues based on reactomics. Ion-mobility spectrometry ; Mass spectrometry ; Mass spectrometry imaging ; Ion-mobility spectrometry–mass spectrometry ; Workflow ; Open source ; Image resolution ; Resolution (logic) ; Analytical Chemistry (journal) ; Chemistry ; Computer science ; Selected reaction monitoring ; Chromatography ; Database ; Tandem mass spectrometry ; Artificial intelligence Mass Spectrometry Techniques and Applications ; Analytical chemistry methods development
Authors: 冯瑞婷 Feng Ruiting | 李宏达 Li Hongda | 杨智超 Yang Zhichao | 刘雨穆 Liu Yumu
Source: Laser & Optoelectronics Progress (article, 2025-01-01)
Field: Chemistry — Analytical Chemistry

红外光谱结合化学计量学在物证分析中的应用 In recent years, infrared spectroscopy technology has been rapidly developed and widely used in forensic science.However, data analysis is complicated, and traditional algorithms are no longer applicable.Therefore, it is necessary to combine chemometrics to improve the accuracy and scientificity of material evidence analysis.In this paper, infrared spectroscopy and chemometrics are introduced and summarized in detail, and the application progress of the combination of the two in the field of trace evidence, food and drug ring evidence, biological evidence and document material evidence analysis is reviewed.At the same time, its future development direction and application prospect are also discussed. Computer science Spectroscopy and Chemometric Analyses ; Water Quality Monitoring and Analysis ; Spectroscopy Techniques in Biomedical and Chemical Research
Authors: Paulo E. Santo | Marie-Eve Chagot | Hugo Gizardin-Fredon | Marie Ley | Thomas Chenuel | Evolène Deslignière | Laura Plassart | Ana C. F. Paiva | Pedro M. F. Sousa | Édouard Bertrand | Bruno Charpentier | Céline Verheggen | Marc Quinternet | Philippe Meyer | Tiago M. Bandeiras | Sarah Cianférani | Célia Plisson‐Chastang | Xavier Manival
Source: bioRxiv (Cold Spring Harbor Laboratory) (preprint, 2025-01-28)
Field: Materials Science — Materials Chemistry

R2TP-like Quaternary Chaperones: a comprehensive overview to understand the dynamic R2SP complex Abstract The human R2SP complex belongs to the R2TP-like quaternary chaperone family and consists of RUVBL1, RUVBL2, SPAG1 and PIH1D2. R2SP is crucial for the correct assembly of motile cilia (SPAG1 null mutations cause Primary Ciliary Dyskinesia) and the organization of the synaptic zone. RUVBL1/2 ATPases are the powerhouse of this molecular machinery, while SPAG1 and PIH1D2 would be adaptors that interact with specific clients to promote their quaternary assembly. Despite these functional data, little is known about the structure of R2SP and the precise mode of action of these R2TP-like complexes. We have combined biochemical and structural approaches (NMR, structural mass spectrometry and cryo-EM) to investigate the 3D organization of the human R2SP complex, its mode of assembly and ATPase activity. Our study reveals a three-dimensional structure similar to that of the canonical R2TP complex, but also highlights differences in the mode of action of its RUVBL1/2 ATPase core as well as the binding of its adaptors SPAG1 and PIH1D2. Quaternary ; Protein quaternary structure ; Geography ; Biology ; Paleontology ; Genetics Enzyme Structure and Function ; Endoplasmic Reticulum Stress and Disease ; Mitochondrial Function and Pathology
Authors: Igor I. Smolyaninov | Vera N. Smolyaninova
Source: Electronics (article, 2025-02-10)
Field: Materials Science — Electronic, Optical and Magnetic Materials

Engineering Terahertz Light–Matter Interaction with Quantum Electronic Metamaterials While electromagnetic metamaterials completely revolutionized optics and radio frequency engineering, recent progress in the development of conceptually related electronic metamaterials was more slow. Similar to electromagnetic metamaterials, which engineer material response to the electromagnetic field of a photon, the purpose of electronic metamaterials is to affect electron propagation and its wave function by changing material response to its electric field. This makes electronic metamaterials an ideal tool for engineering light–matter interaction in semiconductors and superconductors. Here, we propose the use of Fermi’s quantum refraction, which was previously observed in the terahertz spectroscopy of Rydberg atoms and two-dimensional surface electronic states, as a novel tool in quantum electronic metamaterial design. In particular, we demonstrate several potential applications of this concept in two-dimensional metamaterial superconductors and “universal quantum dots” designed for operation in the terahertz frequency range. Metamaterial ; Terahertz radiation ; Physics ; Transformation optics ; Quantum optics ; Optoelectronics ; Optics Metamaterials and Metasurfaces Applications ; Strong Light-Matter Interactions ; Terahertz technology and applications