jablonkagroup/rise_ai_scientists huggingface dataset:
Authors: Katarína Molnárová | Michaela Chobotova | Petr Kozlík
Source: Analytical and Bioanalytical Chemistry (article, 2024-02-13)
Field: Chemistry — Spectroscopy

IgG glycopeptide enrichment using hydrophilic interaction chromatography-based solid-phase extraction on an aminopropyl column The sample preparation step is pivotal in glycoproteomic analysis. An effective approach in glycoprotein sample preparation involves enriching glycopeptides by solid-phase extraction (SPE) using polar stationary phases in hydrophilic interaction liquid chromatography (HILIC) mode. The aim of this work is to show how different experimental conditions influence the enrichment efficiency of glycopeptides from human immunoglobulin G (IgG) on an aminopropyl-modified SPE column. Different compositions of the elution solvent (acetonitrile, methanol, and isopropanol), along with varying concentrations of elution solvent acidifiers (formic and acetic acid), and different concentrations of acetonitrile for the conditioning and washing solvents (65%, 75%, and 85% acetonitrile) were tested to observe their effects on the glycopeptide enrichment process. Isopropanol proved less effective in enriching glycopeptides, while acetonitrile was the most efficient, with methanol in between. Higher formic acid concentrations in the elution solvent weakened the ionic interactions, particularly with sialylated glycopeptides. Substituting formic acid with acetic acid led to earlier elution of more glycopeptides. The acetonitrile concentration in conditioning and washing solutions played a key role; at 65% acetonitrile, glycopeptides were not retained on the SPE column and were detected in the flow-through fraction. Ultimately, it was proven that the enrichment method was applicable to human plasma samples, resulting in a significant decrease in the abundances of non-glycosylated peptides. To the best of our knowledge, this study represents the first systematic investigation into the impact of the mobile phase on glycopeptide enrichment using an aminopropyl-modified SPE column in HILIC mode. This study demonstrates the substantial impact of even minor variations in experimental conditions, which have not yet been considered in the literature, on SPE-HILIC glycopeptide enrichment. Consequently, meticulous optimization of these conditions is imperative to enhance the specificity and selectivity of glycoproteomic analysis, ensuring accurate and reliable quantification. Chemistry ; Chromatography ; Formic acid ; Acetonitrile ; Hydrophilic interaction chromatography ; Elution ; Glycopeptide ; Acetic acid ; Solvent ; Solid phase extraction ; Extraction (chemistry) ; High-performance liquid chromatography ; Organic chemistry ; Biochemistry Analytical Chemistry and Chromatography ; Glycosylation and Glycoproteins Research ; Microfluidic and Capillary Electrophoresis Applications
Authors: Chun‐Wei Chang | Kim Greis | Gurpur Rakesh D. Prabhu | Dana Wehner | Carla Kirschbaum | Katja Ober | América Y. Torres‐Boy | Sabrina Leichnitz | Gerard Meijer | Gert von Helden | Peter H. Seeberger | Kevin Pagel
Source: Nature Synthesis (article, 2024-07-26)
Field: Chemistry — Organic Chemistry

Mechanistic insight into benzylidene-directed glycosylation reactions using cryogenic infrared spectroscopy The stereoselective formation of 1,2-<i>cis</i> glycosidic linkages is challenging. The currently most widely used strategy for their installation uses 4,6-<i>O</i>-benzylidene-protected building blocks. The stereoselectivity of this reaction is thought to be driven by a covalent intermediate, which reacts via an S<sub>N</sub>2 mechanism. However, the role of cationic S<sub>N</sub>1-type intermediates in this reaction is unclear. Here we elucidate the structure of glycosyl cations carrying 4,6-<i>O</i>-benzylidene groups using cryogenic infrared ion spectroscopy and computational methods. The data reveal that the intermediates form anhydro cations, which correlates well with the stereoselective outcome of S<sub>N</sub>1-type glycosylations. The study highlights how cryogenic infrared spectroscopy can elucidate the role of intermediates in sugar chemistry and how these structural data can be linked to reactions in solution. Glycosylation ; Infrared spectroscopy ; Infrared ; Spectroscopy ; Chemistry ; Photochemistry ; Organic chemistry ; Biochemistry ; Physics ; Optics Carbohydrate Chemistry and Synthesis ; Glycosylation and Glycoproteins Research ; Polyamine Metabolism and Applications
Authors: Birgit Andrée | Nils Voß | Nils Kriedemann | Wiebke Triebert | Jana Teske | Mira Mertens | Merlin Witte | Sára Szádocka | Andres Hilfiker | Thomas Aper | Ina Gruh | Robert Zweigerdt
Source: Scientific Reports (article, 2024-06-07)
Field: Materials Science — Biomaterials

Fabrication of heart tubes from iPSC derived cardiomyocytes and human fibrinogen by rotating mold technology Due to its structural and functional complexity the heart imposes immense physical, physiological and electromechanical challenges on the engineering of a biological replacement. Therefore, to come closer to clinical translation, the development of a simpler biological assist device is requested. Here, we demonstrate the fabrication of tubular cardiac constructs with substantial dimensions of 6 cm in length and 11 mm in diameter by combining human induced pluripotent stem cell-derived cardiomyocytes (iPSC-CMs) and human foreskin fibroblast (hFFs) in human fibrin employing a rotating mold technology. By centrifugal forces employed in the process a cell-dense layer was generated enabling a timely functional coupling of iPSC-CMs demonstrated by a transgenic calcium sensor, rhythmic tissue contractions, and responsiveness to electrical pacing. Adjusting the degree of remodeling as a function of hFF-content and inhibition of fibrinolysis resulted in stable tissue integrity for up to 5 weeks. The rotating mold device developed in frame of this work enabled the production of tubes with clinically relevant dimensions of up to 10 cm in length and 22 mm in diameter which-in combination with advanced bioreactor technology for controlled production of functional iPSC-derivatives-paves the way towards the clinical translation of a biological cardiac assist device. Fibrinogen ; Mold ; Fabrication ; Medicine ; Materials science ; Internal medicine ; Composite material ; Pathology Electrospun Nanofibers in Biomedical Applications ; 3D Printing in Biomedical Research ; Tissue Engineering and Regenerative Medicine
Authors: Krantisinha Hanumant Randive | Meenaxi M. Maste | Amolkumar Ashok Kempwade
Source: International Journal of Pharmaceutical Investigation (article, 2024-07-01)
Field: Chemistry — Spectroscopy

Exploration of AQbD Approach for Development of RP-HPLC Method of Nebivolol Krantisinha Hanumant Randive12, Meenaxi Maruti Maste1 and Amolkumar Ashok Kempwade3 Author informationCitations 1Department of Pharmaceutical Chemistry, KLE College of Pharmacy, Belagavi, KLE Academy of Higher Education and Research Belagavi, Karnataka, INDIA 2Department of Pharmaceutical Chemistry, KLES’s College of Pharmacy, Nipani, Karnataka, INDIA 3Department of Pharmaceutics, KLES’s College of Pharmacy, Nipani, Karnataka, INDIA Corresponding author. Correspondence: Nebivolol ; Computer science ; Chromatography ; Chemistry ; Medicine ; Internal medicine Analytical Chemistry and Chromatography ; Food Quality and Safety Studies ; Analytical Methods in Pharmaceuticals
Authors: Sumalatha Chepyala | Medidi Srinivas | Jitender K Malik
Source: International Journal of Drug Delivery Technology (article, 2024-06-24)
Field: Chemistry — Spectroscopy

Development of a Robust and Reliable RP-HPLC Method for the Estimation of Finerenone in Tablet Dosage Form An advanced analytical method was explored, specifically tailored for estimating finerenone, a vital drug found in tablet formulations intended to reduce the risk of chronic kidney disease in patients with type-2 diabetes. This sophisticated technique employs an Inertsil ODS 3V C18 column (5 μm particle size x 250 x 4.6 mm) for precise separation of analyte. The mobile phase consists of an ammonium dihydrogen phosphate buffer (pH 4.5) and acetonitrile (60:40), which is a carefully balanced mixture that flows consistently at 1.0 mL/min. UV detection is achieved at a wavelength of 238 nm. Finerenone’s characteristics are unveiled with a brief retention time of 4.06 minutes, highlighting the efficiency of the method. The method demonstrates linearity within the concentration range of 2.5 to 15 μg/mL, offering a comprehensive scope for accurate analysis. This robust reversed-phase high-performance liquid chromatography (RP-HPLC) method undergoes thorough validation following International Council for Harmonisation (ICH) guidelines, ensuring its reliability. Notably, the accuracy is impressive, with a mean recovery falling comfortably within the acceptable range of 99.76 to 101.09%. In summary, our analytical approach stands out for its simplicity, precision, sensitivity, rapidity, and robustness in estimating finerenone in tablet formulations. Dosage form ; Computer science ; Chromatography ; Statistics ; Chemistry ; Mathematics Analytical Chemistry and Chromatography ; Analytical Methods in Pharmaceuticals ; Traditional Chinese Medicine Analysis
Authors: Jürgen Eirich | J. Boyer | Laura Armbruster | Aiste Ivanauskaite | Carolina De La Torre | Thierry Meinnel | Markus Wirtz | Paula Mulo | Iris Finkemeier | Carmela Giglione
Source: Molecular & Cellular Proteomics (article, 2024-09-24)
Field: Chemistry — Spectroscopy

Light Changes Promote Distinct Responses of Plastid Protein Acetylation Marks Protein acetylation is a key co- and post-translational modification. However, how different types of acetylation respond to environmental stress is still unknown. To address this, we investigated the role of a member of the newly discovered family of plastid acetyltransferases (GNAT2), which features both lysine- and N-terminal acetyltransferase activities. Our study aimed to provide a holistic multi-omics acetylation-dependent view of plant acclimation to short-term light changes. We found that both the yield and coverage of the N-terminal acetylome remained unchanged in WT and gnat2-KO backgrounds after 2 h of exposure to high light or darkness. Similarly, no differences in transcriptome or adenylate energy charge were observed between the genotypes under the tested light conditions. In contrast, the lysine acetylome proved to be sensitive to the changes in light conditions, especially in the gnat2 background. This suggests unique strategies of plant acclimation for quick responses to environmental changes involving lysine, but not N-terminal, GNAT2-mediated acetylation activity. Acetylation ; Plastid ; Acetyltransferases ; Lysine ; Transcriptome ; Acclimatization ; Acetyltransferase ; Biology ; Biochemistry ; Epigenetics ; Chemistry ; Genetics ; Gene ; Gene expression ; Amino acid Advanced Proteomics Techniques and Applications ; Mass Spectrometry Techniques and Applications ; Genomics and Phylogenetic Studies
Authors: Marko Milivojević | Marcin Kurpas | Maedeh Rassekh | Dominik Legut | Martin Gmitra
Source: Physical review. B./Physical review. B (preprint, 2024-08-27)
Field: Materials Science — Materials Chemistry

Hydrostatic pressure control of the spin-orbit proximity effect, spin relaxation, and thermoelectricity in a phosphorene-<mml:math xmlns:mml="http://www.w3.org/1998/Math/MathML"><mml:msub><mml:mi>WSe</mml:mi><mml:mn>2</mml:mn></mml:msub></mml:math> heterostructure Effective control of interlayer interactions is a key element in modifying the properties of van der Waals heterostructures and the next step toward their practical applications. Focusing on the phosphorene-${\mathrm{WSe}}_{2}$ heterostructure, we demonstrate, using first-principles calculations, proximity-induced amplification of the spin-orbit coupling in phosphorene by applying vertical pressure. We simulate external pressure by changing the interlayer distance between bilayer constituents and show that it is possible to tune the spin-orbit field of phosphorene holes in a controllable way. By fitting effective electronic states of the proposed Hamiltonian to the first-principles data, we reveal that the spin-orbit coupling in phosphorene hole bands is enhanced more than two times for experimentally accessible pressures up to 17 kbar. Correspondingly, we find that the pressure-enhanced spin-orbit coupling boosts the Dyakonov-Perel spin relaxation mechanism, reducing the spin lifetime of phosphorene holes by factor 4. We further explore the role of the lateral shift on the spin-orbit field and reveal that the spin-orbit strength of phosphorene holes can be sizably modulated when strong pressure is applied. We also found that the thermopower is governed mainly by the phosphorene and pressure reduces the overall thermoelectric efficiency of the heterostructure. Phosphorene ; Hydrostatic pressure ; Heterojunction ; Condensed matter physics ; Spin (aerodynamics) ; Relaxation (psychology) ; Hydrostatic equilibrium ; Materials science ; Physics ; Quantum mechanics ; Mechanics ; Thermodynamics ; Medicine 2D Materials and Applications ; Advanced Memory and Neural Computing ; Organic and Molecular Conductors Research
Authors: Nathan P. Brown | Tommy Ao | D. H. Dolan | Marcus D. Knudson | J.Matthew D. Lane
Source: Journal of Instrumentation (article, 2024-07-01)
Field: Materials Science — Materials Chemistry

DENNIS: a design and analysis tool for dynamic material x-ray diffraction experiments Abstract We present DENNIS (Diffraction Experiment desigN and aNalysiS): a graphical software tool useful for the design and analysis of dynamic x-ray diffraction experiments, such as those performed on the Z Pulsed Power Facility, Thor Pulsed Power Generator, and Dynamic Compression Sector (DCS) of the Advanced Photon Source. DENNIS provides rapid powder and single-crystal diffraction pattern predictions and powder diffraction pattern image integration in three-dimensional geometries. Additional features include crystallographic information file reading, image processing, and synthetic diffraction pattern image generation. We overview the software's capabilities, detail the prediction and integration methodologies, and provide example implementations on Z and DCS experiments. Diffraction ; X-ray crystallography ; Computer science ; Materials science ; Engineering physics ; Physics ; Optics X-ray Diffraction in Crystallography ; Nuclear Physics and Applications ; Advanced X-ray Imaging Techniques
Authors: A.V. Nikitin | A.A. Rodina | A. E. Protasevich | L. Manceron | M. Rey | Vladimir G. Tyuterev
Source: Journal of Quantitative Spectroscopy and Radiative Transfer (article, 2024-09-06)
Field: Chemistry — Spectroscopy

New quantum assignments and analysis of high-resolution H212CO spectra in the range 3700–4450 cm-1 Political science ; Library science ; Humanities ; Philosophy ; Computer science Spectroscopy and Laser Applications ; Atmospheric Ozone and Climate ; Atmospheric and Environmental Gas Dynamics
Authors: Peng Cao | Yiwei Li | Chen Xu | Shenghao Dai | Zewen Wu | Chunlong Wu | Qiang Wan | Keming Zhao | Renzhe Li | Shangkun Mo | Dingkun Qin | Shuming Yu | Hao Zhong | Shengjun Yuan | Jiangang Guo | Nan Xu
Source: Physical review. B./Physical review. B (article, 2024-03-11)
Field: Materials Science — Materials Chemistry

Surface region band enhancement in noble-gas adsorption assisted angle-resolved photoemission spectroscopy on the kagome superconductor <mml:math xmlns:mml="http://www.w3.org/1998/Math/MathML"><mml:mrow><mml:msub><mml:mi>RbV</mml:mi><mml:mn>3</mml:mn></mml:msub><mml:msub><mml:mi mathvariant="normal">Sb</mml:mi><mml:mn>5</mml:mn></mml:msub></mml:mrow></mml:math> Electronic states near surface regions can be distinct from bulk states, which are paramount in understanding various physical phenomena occurring at surfaces and in applications in semiconductors, energy, and catalysis. Here, we report an abnormal surface region band enhancement effect in angle-resolved photoemission spectroscopy on kagome superconductor ${\mathrm{RbV}}_{3}{\mathrm{Sb}}_{5}$, by depositing noble gases with fine control. In contrast to conventional surface contamination, the intensity of the surface region Sb band can be enhanced more than three times with noble-gas adsorption. In the meantime, a hole-doping effect is observed for the enhanced surface region band, with other bands hardly changing. The doping effect is more pronounced with heavier noble gases. We propose that noble-gas atoms selectively fill alkali metal vacancy sites on the surface, which improves the surface condition, boosts surface region bands, and effectively dopes it with the Pauli repulsion mechanism. Our results provide a unique and reversible way to improve surface conditions and tune surface region bands by controlled surface noble-gas deposition. Noble gas ; Noble metal ; Doping ; Adsorption ; Spectroscopy ; Materials science ; Photoemission spectroscopy ; Surface states ; Surface (topology) ; X-ray photoelectron spectroscopy ; Atomic physics ; Chemistry ; Physical chemistry ; Physics ; Optoelectronics ; Metal ; Geometry ; Nuclear magnetic resonance Electronic and Structural Properties of Oxides ; Topological Materials and Phenomena ; Advanced Condensed Matter Physics
Authors: Amlan Datta | H. Mei | A. Lebedinsky | P. Shiv Halasyamani | Shariar Motakef
Source: Journal of Applied Physics (article, 2024-08-09)
Field: Materials Science — Electronic, Optical and Magnetic Materials

Gallium oxide semiconductor-based large volume ultrafast radiation hard spectroscopic scintillators We report on the development of the first-ever inorganic radiation-hard moisture-insensitive large volume spectroscopic semiconductor-based scintillator with less than 2 ns decay time and light yields as high as 8000 ph/MeV. Despite extensive research into scintillator materials, the quest for an ideal scintillator combining ultrafast decay times (akin to BaF2 and Yb-doped scintillators such as Lu2O3:Yb), high light yields (exceeding 2000 photons per MeV), spectroscopic capabilities, and exceptional radiation hardness remain unfulfilled. In this study, we demonstrate and report for the first time the viability of large-volume (up to 20 mm thickness) gallium oxide (β-Ga2O3) semiconductor-based scintillators for applications requiring these properties. These β-Ga2O3 scintillators were grown using the fast turnaround (∼2 days) crucible-free optical float zone (FZ) technique. The high light yield and ultrafast decay time of these high-purity n-type semiconductors with free carrier concentration of 6 × 1017 cm−3 are attributed to native defects, specifically oxygen vacancies (VO) and gallium–oxygen vacancy pairs (VGa–VO), generated during optimized FZ growth. The ultrafast decay, along with high light yield, enables excellent timing resolution and high count rate detection for applications like time-of-flight positron emission tomography, physics experiments, and nuclear safety. The radiation hardness of these devices has been documented in a separate publication. Scintillator ; Gallium ; Materials science ; Scintillation ; Semiconductor ; Optoelectronics ; Radiation hardening ; Optics ; Analytical Chemistry (journal) ; Radiation ; Physics ; Chemistry Ga2O3 and related materials ; Advanced X-ray and CT Imaging ; Radiation Detection and Scintillator Technologies
Authors: Le Zhang | Changjiang Liu | Hui Cao | Andrew Erwin | Dillon D. Fong | Anand Bhattacharya | Luping Yu | Liliana Stan | Chongwen Zou | Matthew Tirrell | Hua Zhou | Wei Chen
Source: Advanced Materials (article, 2024-01-06)
Field: Materials Science — Materials Chemistry

Redox Gating for Colossal Carrier Modulation and Unique Phase Control Redox gating, a novel approach distinct from conventional electrolyte gating, combines reversible redox functionalities with common ionic electrolyte moieties to engineer charge transport, enabling power-efficient electronic phase control. This study achieves a colossal sheet carrier density modulation beyond 10<sup>16</sup> cm<sup>-2</sup>, sustainable over thousands of cycles, all within the sub-volt regime for functional oxide thin films. The key advantage of this method lies in the controlled injection of a large quantity of carriers from the electrolyte into the channel material without the deleterious effects associated with traditional electrolyte gating processes such as the production of ionic defects or intercalated species. The redox gating approach offers a simple and practical means of decoupling electrical and structural phase transitions, enabling the isostructural metal-insulator transition and improved device endurance. The versatility of redox gating extends across multiple materials, irrespective of their crystallinity, crystallographic orientation, or carrier type (n- or p-type). This inclusivity encompasses functional heterostructures and low-dimensional quantum materials composed of sustainable elements, highlighting the broad applicability and potential of the technique in electronic devices. Gating ; Materials science ; Electrolyte ; Redox ; Ionic bonding ; Charge carrier ; Nanotechnology ; Decoupling (probability) ; Optoelectronics ; Chemical physics ; Electrode ; Chemistry ; Ion Electronic and Structural Properties of Oxides ; Transition Metal Oxide Nanomaterials ; ZnO doping and properties
Authors: Yethreb Essouda | H. T. Diep | M. Ellouze
Source: Journal of Magnetism and Magnetic Materials (article, 2024-05-01)
Field: Materials Science — Electronic, Optical and Magnetic Materials

First-order phase transition in perovskites Pr0.67Sr0.33MnO3 – magneto-caloric properties – effect of multi-spin interaction We show by extensive Monte Carlo simulations that we need a multi-spin interaction in addition to pairwise interactions in order to reproduce the temperature dependence of the experimental magnetization observed in the perovskite compound Pr0.67Sr0.33MnO3. The multi-spin interaction is introduced in the Hamiltonian as follows: each spin interacts simultaneously with its four nearest-neighbors. It does not have the reversal invariance as in a pairwise interaction where reversing the directions of two spins leaves the interaction energy invariant. As a consequence, it competes with the pairwise interactions between magnetic ions. The multi-spin interaction allows the sample magnetization M to increase, to decrease or to have a plateau with increasing T. In this paper we show that M increases with increasing T before making a vertical fall at the transition temperature TC, in contrast to the usual decrease of M with increasing T in most of magnetic systems. This result is in an excellent agreement with the experimental data observed in Pr0.67Sr0.33MnO3. Furthermore, we show by the energy histogram taken at TC that the transition is clearly of first order. We also calculate the magnetic entropy change |ΔSm| and the Relative Cooling Power (RCP) by using the set of curves of M obtained under an applied magnetic field H varying from 0 to 5 T across the transition temperature region. We obtain a good agreement with experiments on |ΔSm| and the values of RCP. This perovskite compound has a good potential in refrigeration application due to its high RCP. Condensed matter physics ; Magnetization ; Physics ; Spins ; Phase transition ; Hamiltonian (control theory) ; Spin (aerodynamics) ; Magnetic field ; Materials science ; Thermodynamics ; Quantum mechanics Magnetic and transport properties of perovskites and related materials ; Advanced Thermodynamics and Statistical Mechanics ; Theoretical and Computational Physics