jablonkagroup/rise_ai_scientists huggingface dataset:
Authors: ROBINDRA K. PANDIT | Vandna Pandey
Source: International Journal of Applied Pharmaceutics (article, 2025-07-07)
Field: Chemistry — Analytical Chemistry

DEVELOPMENT AND VALIDATION OF A GRADIENT PROGRAM RP-HPLC METHOD FOR ESTIMATION OF MULTIPLE ACTIVE PHARMACEUTICAL INGREDIENTS IN AN ORAL SUSPENSION TASTE MASKED WITH AN ION EXCHANGE RESIN Objective: This study focuses on developing an effective Reverse Phase High-Performance Liquid Chromatography (RP-HPLC) method for the simultaneous analysis of Dextromethorphan Hydrobromide (DXM), Phenylephrine Hydrochloride (PEH), and Chlorpheniramine Maleate (CPM) in a taste-masked oral suspension. The method ensures rapid, precise, and accurate quantification of these Active Pharmaceutical Ingredients (APIs) while supporting formulation stability and regulatory compliance. Methods: A gradient High-Performance Liquid Chromatography (HPLC) method with a short 7.5-minute run time was optimized for the simultaneous analysis of DXM, PEH, and CPM in a complex suspension matrix. The taste masking was achieved using Indion 254 ion exchange resin, and its impact on drug release and assay accuracy was evaluated. Key method parameters, including resolution, plate count, and tailing factor, were optimized to ensure robust performance. The method was validated according to International Council for Harmonisation (ICH) guidelines, assessing specificity, precision, accuracy, and stability. Results: The developed DXM, PEH, and CPM method demonstrated excellent specificity, with no interference from the resin, excipients, or degradation products. Resolution values of more than 1.5 between ICH exceeded acceptance criteria, with plate counts more than 1500 and tailing factors within below 2. The method proved highly precise, with Relative Standard Deviation (RSD) values below 1%. It also ensured reliable quantification of Active Pharmaceutical Ingredients (APIs) in the presence of the taste-masking resin and under various stress conditions, confirming formulation stability. Conclusion: The developed HPLC method provides a rapid, precise, and reliable solution for analyzing APIs in a taste-masked oral suspension. Its efficiency and compliance with ICH guidelines make it a valuable tool for quality control, ensuring formulation consistency and patient safety. Active ingredient ; Chromatography ; Suspension (topology) ; Ion-exchange resin ; Chemistry ; Taste ; Dosage form ; High-performance liquid chromatography ; Pharmacology ; Medicine ; Mathematics ; Food science ; Organic chemistry Analytical Methods in Pharmaceuticals ; Analytical Chemistry and Chromatography ; Microfluidic and Capillary Electrophoresis Applications
Authors: T Miyazaki | N. Asano | Satoshi Yamaki | Takao Yamaguchi | Satoshi Obika
Source: Journal of Chromatography A (article, 2025-10-23)
Field: Chemistry — Spectroscopy

Hydrophilic additives enhancing electrospray ionization of oligonucleotides in hexafluoro-2-propanol-free reversed-phase ion-pair liquid chromatography/mass spectrometry The characterization of oligonucleotide therapeutics is commonly performed by liquid chromatography/mass spectrometry (LC/MS) using reversed-phase ion-pair (RP-IP) chromatography with 1,1,1,3,3,3-hexafluoro-2-propanol (HFIP) and triethylamine (TEA) due to its efficient electrospray ionization (ESI) performance. However, HFIP poses several challenges, including environmental concerns as a per- and polyfluoroalkyl substance (PFAS), limited mobile phase stability, and high reagent costs. Traditional HFIP-free alternatives, such as acetic acid (AA) and TEA, generally result in lower MS sensitivity. This study aimed to develop an HFIP-free analytical method for oligonucleotides and explored the use of AA/TEA-based mobile phase additives to improve MS sensitivity. An AA/glycine/TEA-based mobile phase prepared by adding glycine to an AA/TEA-based mobile phase, exhibited significantly enhanced MS sensitivity compared to the original AA/TEA system, reaching levels comparable to those achieved with HFIP/TEA. Comprehensive screening of amino acids revealed that aliphatic amino acids, particularly those with high hydrophilicity, contributed to enhanced ionization. These findings suggest that hydrophilic additives may promote the localization of oligonucleotides at the droplet surface and facilitate ion release, thereby enhancing ionization efficiency. Moreover, the AA/glycine/TEA system maintained MS sensitivity for a longer duration than the HFIP/TEA system. Although glycine is typically avoided in LC/MS due to its non-volatile nature, its use at sufficiently low concentrations did not lead to contamination or performance degradation. These findings support the potential of hydrophilic additives like glycine to enhance ionization efficiency in HFIP-free RP-IP-LC/MS for oligonucleotide analysis. Electrospray ionization ; Oligonucleotide ; Acetic acid ; Reagent ; Mass spectrometry ; Glycine ; High-performance liquid chromatography ; Hydrophilic interaction chromatography Mass Spectrometry Techniques and Applications ; Analytical Chemistry and Chromatography ; Microfluidic and Capillary Electrophoresis Applications
Authors: Duccio Tatini | Flavia Bisozzi | Sara Costantini | Giacomo Fattori | Amedeo Boldrini | Michele Baglioni | Claudia Bonechi | Alessandro Donati | Cristiana Tozzi | Angelo Riccaboni | Gabriella Tamasi | Claudio Rossi
Source: Molecules (article, 2025-07-30)
Field: Chemistry — Analytical Chemistry

Geographical Origin Authentication of Leaves and Drupes from Olea europaea via 1H NMR and Excitation–Emission Fluorescence Spectroscopy: A Data Fusion Approach Geographical origin authentication of agrifood products is essential for ensuring their quality, preventing fraud, and maintaining consumers' trust. In this study, we used proton nuclear magnetic resonance (<sup>1</sup>H NMR) and excitation-emission matrix (EEM) fluorescence spectroscopy combined with chemometric methods for the geographical origin characterization of olive drupes and leaves from different Tuscany subregions, where olive oil production is relevant. Single-block approaches were implemented for individual datasets, using principal component analysis (PCA) for data visualization and Soft Independent Modeling of Class Analogy (SIMCA) for sample classification. <sup>1</sup>H NMR spectroscopy provided detailed metabolomic profiles, identifying key compounds such as polyphenols and organic acids that contribute to geographical differentiation. EEM fluorescence spectroscopy, in combination with Parallel Factor Analysis (PARAFAC), revealed distinctive fluorescence signatures associated with polyphenolic content. A mid-level data fusion strategy, integrating the common dimensions (ComDim) method, was explored to improve the models' performance. The results demonstrated that both spectroscopic techniques independently provided valuable insights in terms of geographical characterization, while data fusion further improved the model performances, particularly for olive drupes. Notably, this study represents the first attempt to apply EEM fluorescence for the geographical classification of olive drupes and leaves, highlighting its potential as a complementary tool in geographic origin authentication. The integration of advanced spectroscopic and chemometric methods offers a reliable approach for the differentiation of samples from closely related areas at a subregional level. Principal component analysis ; Olea ; Spectroscopy ; Fluorescence spectroscopy ; Biological system ; Computer science ; Fluorescence ; Authentication (law) ; Characterization (materials science) ; Pattern recognition (psychology) ; Artificial intelligence ; Chemistry ; Data mining ; Botany ; Materials science ; Nanotechnology ; Physics ; Biology ; Optics Spectroscopy and Chemometric Analyses ; Metabolomics and Mass Spectrometry Studies ; Advanced Chemical Sensor Technologies
Authors: H. Büsch | Muhammad Yasir Ateeque | Florian Taube | Thomas Wiegand | Björn Corzilius | Georg Kuenze
Source: ChemBioChem (review, 2025-01-13)
Field: Chemistry — Spectroscopy

Probing Biomolecular Interactions with Paramagnetic Nuclear Magnetic Resonance Spectroscopy Recent advances in computational methods like AlphaFold have transformed structural biology, enabling accurate modeling of protein complexes and driving applications in drug discovery and protein engineering. However, predicting the structure of systems involving weak, transient, or dynamic interactions, or of complexes with disordered regions, remains challenging. Nuclear Magnetic Resonance (NMR) spectroscopy offers atomic-level insights into biomolecular complexes, even in weakly interacting and dynamic systems. Paramagnetic NMR, in particular, provides long-range structural restraints, easily exceeding distances over 25 Å, making it ideal for studying large protein complexes. Advances in chemical tools for introducing paramagnetic tags into proteins, combined with progress in electron paramagnetic resonance (EPR) spectroscopy, have enhanced the method's utility. This perspective article discusses paramagnetic NMR approaches for analyzing biomolecular complexes in solution and in the solid state, emphasizing quantities like pseudocontact shifts, residual dipolar couplings, and paramagnetic relaxation enhancements. Additionally, dynamic nuclear polarization offers a promising method to amplify NMR signals of large complexes, even in complex environments. The integration of AlphaFold protein structure prediction with paramagnetic NMR holds great potential for advancing our understanding of biomolecular interactions. Paramagnetism ; Nuclear magnetic resonance spectroscopy ; Electron paramagnetic resonance spectroscopy ; Nuclear magnetic resonance ; Spectroscopy ; Chemical physics ; Chemistry ; Materials science ; Nanotechnology ; Physics ; Electron paramagnetic resonance ; Condensed matter physics Advanced NMR Techniques and Applications ; Advanced MRI Techniques and Applications ; Protein Structure and Dynamics
Authors: T. S. Kim | Jae-Min Jung | Wang‐Hee Lee
Source: Foods (article, 2025-01-13)
Field: Chemistry — Analytical Chemistry

Development and Optimization of a Real-Time Monitoring System of Small-Scale Multi-Purpose Juice Extractor According to the concept of smart postharvest management, an information and communication technology sensor-based monitoring system is required in the juicing process to reduce losses and improve process efficiency. Such technologies are considered economically burdensome and technically challenging for small-scale enterprises to adopt. From this perspective, this study aimed to develop a smart monitoring system for the juicing processes in small-scale enterprises and to identify the optimal operating conditions based on the monitoring data. The system developed is equipped with two weight sensors attached to the twin-screw juice extractor, allowing for the automatic measurement of the weight of the raw material and the resulting juice product. The measured data are automatically transmitted and stored on a computer. Additionally, the system was designed to remotely control the speeds of the juicing and feeding screws, which are the primary controlling factors of the twin-screw juicer. Juice yield and processing time were optimized using carrots and pears. The optimal juicing and feeding speeds for pear yield were found to be 167.4 rpm and 1557 rpm, respectively; carrots achieved an optimal yield at a juicing speed of 502.2 rpm and feeding speed of 1211 rpm. In contrast, the processing time was minimized at juicing-feeding speeds of 6-6 and 7-5 for pears and carrots, respectively. Consequently, it was challenging to determine the optimal conditions for simultaneously optimizing the yield and processing time. This also suggests that the juicing process is affected by the properties of the fruits and vegetables being processed. By developing a system capable of accumulating the data necessary for the digitization of postharvest management and food processing, this research offers a valuable platform for the smart monitoring and optimization of the juicing process. Extractor ; Process engineering ; Process (computing) ; Postharvest ; Agricultural engineering ; Computer science ; Engineering Spectroscopy and Chemometric Analyses ; Advanced Chemical Sensor Technologies ; Smart Agriculture and AI
Authors: Djamila Benouchenne | Hanène Djeghim | Ouided Benslama | Huda Alsaeedi | David Cornu | Mikhael Bechelany | Ahmed Barhoum
Source: Frontiers in Nutrition (article, 2025-10-07)
Field: Chemistry — Inorganic Chemistry

Article antidiabetic potential of peanut oil: inhibiting α-amylase and α-glucosidase using identified phytochemicals through in vitro and in silico studies These findings suggest that while peanut oil holds promise as a natural <i>α</i>-amylase inhibitor, its effect on <i>α</i>-glucosidase is relatively modest compared to the synthetic standard. Further research is recommended to explore the potential synergistic effects of peanut oil's components for enhanced enzyme inhibition. In silico ; In vitro ; Enzyme ; Peanut oil ; In vitro toxicology ; In vivo Coconut Research and Applications ; Natural Antidiabetic Agents Studies ; Advanced Glycation End Products research
Authors: Gabriela Vanja | Sandra Bischof | Zorana Kovačević
Source: Fibers (article, 2025-05-13)
Field: Materials Science — Polymers and Plastics

Virginia Mallow: The Lost Fiber of the Future? Virginia mallow or Sida hermaphrodita (L.) Rusby (SH) is a perennial plant from the Malvaceae family (mallows) that is used for medicinal purposes, reducing soil erosion, cleaning soil, and most recently for energy production. The potential of sustainable lignocellulosic agro-waste is immense as it represents Earth’s most abundant organic compound. This paper explores fibers isolated from SH stems, a plant with significant industrial application potential, including technical textiles and biocomposites. The fibers were harvested in January, March, and November of 2020 and in January and March of 2021, and their yield, mechanical properties, moisture content, and density were thoroughly analyzed. The fiber yield showed slight variations depending on the harvest time, with consistent results observed across different years, suggesting stable productivity. The SH fibers demonstrated a favorable moisture content, making them suitable for storage and processing, and their density ranged between 1.52 and 1.58 g/cm3, comparable to that of other natural fibers. According to this research, the best mechanical properties were observed in the winter harvest. Furthermore, the high percentage of solid residue left after fiber extraction shows promise for sustainable utilization, primarily for biofuel production. This study underscores the versatility and sustainability of SH fibers, positioning them as a valuable resource for a wide range of industrial applications. Fiber ; Environmental science ; Engineering ; Materials science ; Composite material Natural Fiber Reinforced Composites ; Art, Politics, and Modernism ; Crafts, Textile, and Design
Authors: Joseph J. Webber | M. Grae Worster
Source: Proceedings of the Royal Society A Mathematical Physical and Engineering Sciences (article, 2025-03-01)
Field: Materials Science — Surfaces, Coatings and Films

Cryosuction and freezing hydrogels Recent experiments have shown a rich variety of behaviour when soft, brittle, hydrogels are frozen, since water cannot freeze within the pore space of these materials as a result of the Gibbs–Thompson effect. Hence, no ice forms within the hydrogel matrix, and pure ice grows by cryosuction, drawing water from the surrounding gel towards the phase boundary. The growth of this ice leads to deformation of the poroelastic gel, and drives interstitial flows in the nanoscale pores within the remaining dried hydrogel. In this paper, we model the formation of ice when hydrogels are cooled at a fixed surface, and investigate both the rate at which the ice grows and the elastic response of the gel that remains, explaining the steady states seen in experiments and the processes by which damage can be effected on the hydrogel. Understanding these freezing behaviours is vitally important if we are to comprehend the mechanisms behind damage to porous media such as asphalt road surfaces or human organs when they are frozen, and how to mitigate such effects. Self-healing hydrogels ; Polymer science ; Materials science ; Chemistry ; Polymer chemistry Surface Modification and Superhydrophobicity ; Hydrogels: synthesis, properties, applications ; Microfluidic and Bio-sensing Technologies
Authors: Albert A. Smith | Kai Zumpfe
Source: Nature Communications (article, 2025-10-20)
Field: Chemistry — Spectroscopy

SLEEPY: a comprehensive Python module for simulating relaxation and dynamics in nuclear magnetic resonance Nuclear magnetic resonance is a powerful method for characterizing dynamics of biological systems in a native-like environment. Accurate dynamics characterization, however, often requires simulations of complex NMR experiments. While a number of simulation programs exist for NMR simulation (SIMPSON, Spinach, SpinEvolution), none of these are focused on easy simulation of motional effects on NMR experiments. The SLEEPY Python module makes it straightforward to simulate arbitrary pulse sequences while including both relaxation and exchange processes. SLEEPY furthermore allows simulation of solid-state (static and spinning) and solution NMR experiments, using both truncated and full Hamiltonians (rotating frame/lab frame). We demonstrate its application to a wide variety of experiments, including transverse (T<sub>1ρ</sub>), and longitudinal relaxation (T<sub>1</sub>), nuclear Overhauser effect magnetization transfers, recoupling, and paramagnetic effects. We also provide an extensive online tutorial that explains how to use the various capabilities of SLEEPY. This tool can then be used for both better understanding of the impact of dynamics on NMR and in reproduction of experimental results. Python (programming language) ; Relaxation (psychology) ; Dynamics (music) ; Magnetization ; Nuclear magnetic resonance spectroscopy ; Paramagnetism ; Transverse relaxation-optimized spectroscopy ; Magnetization dynamics ; Spin–lattice relaxation Advanced NMR Techniques and Applications ; NMR spectroscopy and applications ; Advanced MRI Techniques and Applications
Authors: Braison Ernest Mjanja | Mawazo J. Shitindi | Boniface H. J. Massawe | Glory R. Mulashani
Source: Frontiers in Soil Science (article, 2025-10-20)
Field: Chemistry — Analytical Chemistry

Driving sustainability in tea farming: insights on organo-mineral fertilizers Tea (Camellia sinensis L. O. Kuntze) is a globally important crop, yet its sustainability is threatened by nutrient depletion, acidic soils, and heavy reliance on synthetic fertilizers. Prolonged use of nitrogen-based inputs has intensified soil acidification, reduced microbial diversity, increased greenhouse gas emissions, and compromised tea quality. While organic fertilizers improve soil health, their low nutrient concentrations and slow-release limit effectiveness in intensive systems. Organo-mineral fertilizers (OMFs), which blend organic matter (compost, manure, biochar) with inorganic nutrients (N, P, K), offer a balanced solution. By combining fast- and slow-release nutrient pools, OMFs enhance soil structure, increase cation exchange capacity, improve water retention, and support beneficial microbial activity. Evidence indicates they can lower nitrogen leaching and phosphorus fixation, buffer soil acidity, and maintain consistent leaf flushing, essential for yield stability in rainfed tea systems. Field trials in Asia and Africa demonstrate superior yields, nutrient uptake, and tea quality compared to synthetic fertilizers alone. However, adoption in Africa remains limited due to knowledge gaps and policy constraints. This review highlights the potential of OMFs to transform tea cultivation into a more resilient, productive, and environmentally sustainable system. Nutrient ; Leaching (pedology) ; Sustainability ; Greenhouse gas ; Soil organic matter ; Soil quality ; Organic matter ; Greenhouse Heavy Metals in Plants ; Agricultural and Food Sciences ; Tea Polyphenols and Effects
Authors: Mengwei Han | Yang Xu | Bin Dong | Jin-long Lai | Hailing Xi | Sanping Zhao
Source: Frontiers in Microbiology (article, 2025-10-20)
Field: Chemistry — Inorganic Chemistry

Integrated morphological, proteomic and metabolomic analyses reveal response mechanisms of microalgae under uranium exposure Our findings demonstrate that <i>Ulothrix</i> sp. mitigates U-induced stress and maintains cellular homeostasis through a multi-level defense network. This network encompasses the activation of antioxidant enzymes, remodeling of key tricarboxylic acid (TCA) cycle metabolites, and strategic regulation of the glycine-serine-threonine metabolic pathway. This study provides crucial insights into the molecular and physiological basis of U tolerance in microalgae. Metabolomics ; Citric acid cycle ; Tricarboxylic acid ; Metabolic pathway ; Iron homeostasis ; Homeostasis ; Proteomics ; Fight-or-flight response Radioactive element chemistry and processing ; Radioactive contamination and transfer ; Radioactivity and Radon Measurements
Authors: Preethi Korangath | Chun-Ting Yang | S. B. Healy | Cordula Grüttner | Kathleen Gabrielson | Robert Ivkov
Source: Frontiers in Toxicology (article, 2025-10-14)
Field: Materials Science — Biomaterials

Intravenously administered iron oxide nanoparticles with different coatings reversibly perturb immune cells in peripheral blood without inducing toxicity in mice Iron oxide nanoparticle formulations exert a transient effect on the host immune system and some exhibit tumor accumulation, suggesting their potential for further development in cancer imaging and treatment. Immune system ; Toxicity ; Iron oxide nanoparticles ; Nanoparticle ; Peripheral blood ; Iron oxide ; Cytotoxicity ; Nanotoxicology ; Cancer Nanoparticle-Based Drug Delivery ; Erythrocyte Function and Pathophysiology ; Phagocytosis and Immune Regulation
Authors: Laura Mödl | Lucas R. Carnell | René Stein | Andrea Kerpes | Felix Pfister | Barbara Wirthl | Wolfgang A. Wall | Christoph Alexiou | Christina Janko
Source: Frontiers in Bioengineering and Biotechnology (article, 2025-01-08)
Field: Materials Science — Biomaterials

Loading monocytes with magnetic nanoparticles enables their magnetic control without toxicity THP-1 cells were successfully loaded with SPIONs, which exhibited excellent biocompatibility and provided the cells with magnetic steerability. The computational model predicted the actual magnetic accumulation of the SPION-loaded cells, enabling a more systematic and faster exploration of the design space in the future. Magnetic nanoparticles ; Toxicity ; Nanoparticle ; Chemistry ; Materials science ; Nanotechnology Nanoparticle-Based Drug Delivery ; Micro and Nano Robotics ; Characterization and Applications of Magnetic Nanoparticles