jablonkagroup/rise_ai_scientists huggingface dataset:
Authors: Shigeo Ohba | Kazuhiro Murayama | Takao Teranishi | Masanobu Kumon | Shunsuke Nakae | Masao Yui | Kaori Yamamoto | Seiji Yamada | Masato Abe | Mitsuhiro Hasegawa | Yuichi Hirose
Source: Cancers (article, 2023-02-02)
Field: Materials Science — Materials Chemistry

Three-Dimensional Amide Proton Transfer-Weighted Imaging for Differentiating between Glioblastoma, IDH-Wildtype and Primary Central Nervous System Lymphoma Distinguishing primary central nervous system lymphoma (PCNSL) from glioblastoma, isocitrate dehydrogenase (IDH)-wildtype is sometimes hard. Because the role of operation on them varies, accurate preoperative diagnosis is crucial. In this study, we evaluated whether a specific kind of chemical exchange saturation transfer imaging, i.e., amide proton transfer-weighted (APTw) imaging, was useful to distinguish PCNSL from glioblastoma, IDH-wildtype. A total of 14 PCNSL and 27 glioblastoma, IDH-wildtype cases were evaluated. There was no significant difference in the mean APTw signal values between the two groups. However, the percentile values from the 1st percentile to the 20th percentile APTw signals and the width<sub>1-100</sub> APTw signals significantly differed. The highest area under the curve was 0.796, which was obtained from the width<sub>1-100</sub> APTw signal values. The sensitivity and specificity values were 64.3% and 88.9%, respectively. APTw imaging was useful to distinguish PCNSL from glioblastoma, IDH-wildtype. To avoid unnecessary aggressive surgical resection, APTw imaging is recommended for cases in which PCNSL is one of the differential diagnoses. Primary central nervous system lymphoma ; Central nervous system ; Glioblastoma ; Lymphoma ; Wild type ; Medicine ; Cancer research ; Amide ; Pathology ; Oncology ; Biology ; Internal medicine ; Genetics ; Mutant ; Biochemistry Lanthanide and Transition Metal Complexes ; Nanoplatforms for cancer theranostics ; Electron Spin Resonance Studies
Authors: Kylie Ariel Bemis | Melanie Christine Föll | Dan Guo | Sai Srikanth Lakkimsetty | Olga Vitek
Source: bioRxiv (Cold Spring Harbor Laboratory) (preprint, 2023-02-21)
Field: Chemistry — Spectroscopy

Cardinal v3 - a versatile open source software for mass spectrometry imaging analysis Cardinal v3 is an open source software for reproducible analysis of mass spectrometry imaging experiments. A major update from its previous versions, Cardinal v3 supports most mass spectrometry imaging workflows. Its analytical capabilities include advanced data processing such as mass re-calibration, advanced statistical analyses such as single-ion segmentation and rough annotation-based classification, and memory-efficient analyses of large-scale multi-tissue experiments. Mass spectrometry imaging ; Computer science ; Workflow ; Mass spectrometry ; Software ; Calibration ; Open source software ; Annotation ; Open source ; Artificial intelligence ; Data mining ; Pattern recognition (psychology) ; Chemistry ; Chromatography ; Database ; Programming language ; Mathematics Mass Spectrometry Techniques and Applications ; Metabolomics and Mass Spectrometry Studies ; Isotope Analysis in Ecology
Authors: Andreas N. Rasmussen | Benjamin L. Thomsen | Jesper B. Christensen | Jan C. Petersen | Mikael Lassen
Source: Sensors (article, 2023-09-20)
Field: Chemistry — Spectroscopy

Quartz-Enhanced Photoacoustic Spectroscopy Assisted by Partial Least-Squares Regression for Multi-Gas Measurements We report on the use of quartz-enhanced photoacoustic spectroscopy (QEPAS) for multi-gas detection. Photoacoustic (PA) spectra of mixtures of water (H2O), ammonia (NH3), and methane (CH4) were measured in the mid-infrared (MIR) wavelength range using a mid-infrared (MIR) optical parametric oscillator (OPO) light source. Highly overlapping absorption spectra are a common challenge for gas spectroscopy. To mitigate this, we used a partial least-squares regression (PLS) method to estimate the mixing ratio and concentrations of the individual gasses. The concentration range explored in the analysis varies from a few parts per million (ppm) to thousands of ppm. Spectra obtained from HITRAN and experimental single-molecule reference spectra of each of the molecular species were acquired and used as training data sets. These spectra were used to generate simulated spectra of the gas mixtures (linear combinations of the reference spectra). Here, in this proof-of-concept experiment, we demonstrate that after an absolute calibration of the QEPAS cell, the PLS analyses could be used to determine concentrations of single molecular species with a relative accuracy within a few % for mixtures of H2O, NH3, and CH4 and with an absolute sensitivity of approximately 300 (±50) ppm/V, 50 (±5) ppm/V, and 5 (±2) ppm/V for water, ammonia, and methane, respectively. This demonstrates that QEPAS assisted by PLS is a powerful approach to estimate concentrations of individual gas components with considerable spectral overlap, which is a typical scenario for real-life adoptions and applications. Photoacoustic spectroscopy ; HITRAN ; Partial least squares regression ; Analytical Chemistry (journal) ; Spectral line ; Optical parametric oscillator ; Spectroscopy ; Chemistry ; Absorption spectroscopy ; Methane ; Infrared spectroscopy ; Parts-per notation ; Materials science ; Optics ; Wavelength ; Optoelectronics ; Chromatography ; Physics Spectroscopy and Laser Applications ; Advanced Chemical Sensor Technologies ; Atmospheric and Environmental Gas Dynamics
Authors: Nana Duan | Xinyang Gao | Lingjia Zhang | Weijie Xu | Song Huang | Mengxue Lu | Shuhong Wang
Source: Applied Sciences (article, 2023-12-29)
Field: Materials Science — Electronic, Optical and Magnetic Materials

An Improved Preisach Model for Magnetic Hysteresis of Grain-Oriented Silicon Steel under PWM Excitation In this paper, the Preisach model for magnetic hysteresis of grain-oriented silicon steel under PWM excitation is improved. First, an improved Preisach model for the magnetic hysteresis of grain-oriented silicon steel under PWM excitation is proposed. Second, the experimental platform for grain-oriented silicon steel sheets under PWM excitation is established. Finally, by comparative analysis, it is concluded that the error of the improved model is far less than that of the classical model (the error here refers to the discrepancy between experimental results and theoretical model predictions). The improved model is 1.4% to 9% more accurate than the classical model. A more accurate model can provide more accurate material parameters for the calculation of the magnetic field in the transformer core, which is of great significance to the production and design of the transformer. Electrical steel ; Excitation ; Transformer ; Magnetic hysteresis ; Materials science ; Pulse-width modulation ; Silicon ; Hysteresis ; Magnetic field ; Control theory (sociology) ; Condensed matter physics ; Voltage ; Physics ; Computer science ; Engineering ; Electrical engineering ; Metallurgy ; Magnetization Magnetic Properties and Applications ; Magnetic properties of thin films ; Magneto-Optical Properties and Applications
Authors: Benjamin Geisler
Source: arXiv (Cornell University) (preprint, 2023-03-01)
Field: Materials Science — Electronic, Optical and Magnetic Materials

Rashba spin-orbit coupling in infinite-layer nickelate films on SrTiO3(001) and KTaO3(001) The impact of spin-orbit interactions in NdNiO2/SrTiO3(001) and NdNiO2/KTaO3(001) is explored by performing density functional theory simulations including a Coulomb repulsion term. Polarity mismatch drives the emergence of an interfacial two-dimensional electron gas in NdNiO2/KTaO3(001) involving the occupation of Ta $5d$ conduction-band states, which is twice as pronounced as in NdNiO2/SrTiO3(001). We identify a significant anisotropic $k^3$ Rashba spin splitting of the respective $d_{xy}$ states in both systems that results from the broken inversion symmetry at the nickelate-substrate interface and exceeds the width of the superconducting gap. In NdNiO2/KTaO3(001), the splitting reaches 210 meV, which is comparable to Bi(111) surface states. At the surface, the Ni $3d_{x^2-y^2}$-derived states exhibit a linear Rashba effect with $α_\text{R} \sim$ 125 meV Å, exemplifying its orbital selectivity. The corresponding Fermi sheets present a reconstructed circular shape due to the electrostatic doping, but undergo a Lifshitz transition towards a cuprate-like topology deeper in the film that coincides with a realignment of their spin texture. These results promote surface and interface polarity as interesting design parameters to control spin-orbit physics in infinite-layer nickelate heterostructures. Condensed matter physics ; Point reflection ; Heterojunction ; Surface states ; Coulomb ; Rashba effect ; Physics ; Spin (aerodynamics) ; Fermi level ; Materials science ; Anisotropy ; Superconductivity ; Spin–orbit interaction ; Fermi gas ; Electron ; Surface (topology) ; Quantum mechanics ; Spintronics ; Geometry ; Ferromagnetism Magnetic and transport properties of perovskites and related materials ; Electronic and Structural Properties of Oxides ; Physics of Superconductivity and Magnetism
Authors: Fernando Henrique Gruber Colaço | Arthur Henrique Ribeiro Souto | Joel Stryhalski | Gil Magno Portal Chagas | Almir Turazi | Alexandre Galiotto | Giuseppe Pintaúde
Source: Materials Research (article, 2023-01-01)
Field: Materials Science — Materials Chemistry

Dry Sliding Wear Resistance of Fe-Cr-C hardfacing Deposited by Flux-Core-Double-Wire GTAW Gas-Shielded Tungsten Arc Welding (GTAW) was modified to a Flux-Cored-Double-Wire GTAW (FCDW-GTAW); in this technique, wires of different compositions are used simultaneously to obtain different microstructures. In the modified GTAW, automatic flux-cored double-wire was used with a combination of four different wires deposited in AISI1020 steel, allowing different microstructures. Pin-on-disk wear tests described by ASTM G99 was used to evaluate the wear coefficients of four hardfacing materials combining Fe–Cr–C, Fe-Cr-C-Nb, Fe-Cr-C-Mo-Nb, and Fe-Cr-C-Mo-Ti alloys. The combination of these wires resulted in a hypoeutectic microstructure with niobium and titanium carbides, with an average hardness of 650 HV0.3, and hypereutectic microstructures formed by different niobium contents, with a microhardness range from 820 to 1020 HV0.3. The wear tests were performed without lubrication at room temperature, using a 6.0 mm diameter polished alumina sphere as a counter-body. The total distance covered was 1000 m with a speed of 0.1 m/s, a track radius of 6.0 cm, and an applied load of 10 N. Hardness, microstructure, wear coefficient, and wear mechanisms were compared. The results showed that wear resistance could be differentiated by the predominant wear mechanism: polishing for the hypoeutectic hardfacing and cracking for the hypereutectic ones. Hardfacing ; Materials science ; Microstructure ; Metallurgy ; Gas tungsten arc welding ; Eutectic system ; Indentation hardness ; Niobium ; Abrasive ; Welding ; Austenite ; Tungsten ; Composite material ; Arc welding Metal Alloys Wear and Properties ; Advanced materials and composites ; High Entropy Alloys Studies
Authors: You Zhou | Chenkai Mao | Erez Gershnabel | Mingkun Chen | Jonathan A. Fan
Source: Research Square (preprint, 2023-06-26)
Field: Materials Science — Electronic, Optical and Magnetic Materials

Large-area, high-numerical-aperture, freeform Metasurfaces Computer science ; Wavefront ; Numerical aperture ; Aperture (computer memory) ; Diffraction ; Optics ; Nanophotonics ; Scalability ; Physics ; Wavelength ; Acoustics Metamaterials and Metasurfaces Applications ; Orbital Angular Momentum in Optics ; Plasmonic and Surface Plasmon Research
Authors: Mehran Shahryari | Akbar Nazari-Golshan | S. S. Nourazar | Mohsen Abedi
Source: Scientific Reports (article, 2023-10-23)
Field: Materials Science — Materials Chemistry

Investigating the atomic behavior of carbon nanotubes as nanopumps In this study, we utilized molecular dynamics (MD) simulations to investigate the nano pumping process of Carbon Nanotube (CNT) in an aqueous environment. In this research, an attempt has been made to investigate and analyze the pumping process of fullerene C<sub>20</sub> and water molecules through a carbon nanotube that is externally stimulated by two oscillators. It should be noted that this nano pump is completely immersed in an aqueous environment and the inside and outside of the carbon nanotube is filled with water molecules. To simulate the aqueous environment with NaCl impurities and carbon structures, we employed the Universal Force Field and Tersoff interatomic potentials, respectively. The stability of the simulated structures was demonstrated through an equilibrium process, which was a result of the appropriate settings in our MD simulations. To describe the CNT nano pumping process, we analyzed the velocity and translational/rotational components of C<sub>20</sub> kinetic energy over time steps. By decreasing the water impurity concentration from 0.50 to 0.075 mol/l, the nano pumping time varied from 10.98 to 10.11 ps, respectively. Additionally, optimization of the atomic wave producing in the nano pumping process led to a further decrease in pumping time to 10.01 ps. Finally, a 2.86% variation in calculated results was observed by changing the water MD simulation model from SPC to TIP4P. Molecular dynamics ; Carbon nanotube ; Aqueous solution ; Materials science ; Molecule ; Carbon fibers ; Impurity ; Chemical physics ; Nanotube ; Fullerene ; Nano- ; Kinetic energy ; Water model ; Force field (fiction) ; Nanotechnology ; Chemistry ; Computational chemistry ; Physical chemistry ; Physics ; Organic chemistry ; Composite material Carbon Nanotubes in Composites ; Nanopore and Nanochannel Transport Studies ; Mechanical and Optical Resonators
Authors: Kemi Osho | Kimberly A. Wasik | Laina M. Geary | Nicholas B. Borotto
Source: Journal of the American Society for Mass Spectrometry (article, 2023-02-23)
Field: Chemistry — Spectroscopy

Improved Performance of Positive-Ion Mode Free Radical-Initiated Peptide Sequencing with <i>p</i> -TEMPO-Bz Free radical-initiated peptide sequencing (FRIPS) is a tandem mass spectrometry technique that generates sequence informative ions via collisionally initiated radical chemistry. Collision activation homolytically cleaves an installed radical precursor and initiates radical formation, extensive hydrogen atom transfer, and peptide backbone dissociation. While the FRIPS technique shows great promise, when applied to multiply charged derivatized peptide ions, a series of high-abundance mass losses are observed which siphon ion abundance from radically generated sequence ions. This loss of ion abundance reduces the sequence coverage generated by FRIPS fragmentation. In this work, we hypothesized that these mass losses were assisted by the <i>ortho</i>-orientation of the radical precursor undergoing facile conversion into five- or six-membered intermediates or products and that when combined with the lower bond dissociation energy of the <i>para</i>-precursor, conjugated peptides would not undergo this chemistry. To test this assertion, we synthesized <i>p</i>-TEMPO-Bz, conjugated it to these peptides, and collisionally activated each. Indeed, we see dramatic attenuation of these undesired collisional processes and a significant increase in radical precursor ion abundance. The increase in ion abundance leads to a significant increase in the sequence coverage generated. These results demonstrate that <i>p</i>-TEMPO-Bz significantly improves the performance of positive-ion mode FRIPS and may be a compelling alternative to the currently utilized <i>o</i>-TEMPO-Bz-based FRIPS. Chemistry ; Fragmentation (computing) ; Tandem mass spectrometry ; Ion ; Conjugated system ; Peptide ; Dissociation (chemistry) ; Mass spectrometry ; Hydrogen atom ; Electron-transfer dissociation ; Radical ion ; Photochemistry ; Chromatography ; Organic chemistry ; Biochemistry Mass Spectrometry Techniques and Applications ; Advanced Proteomics Techniques and Applications ; Molecular Biology Techniques and Applications
Authors: Jinsheng Cui | Suhyun Ye | Daniel Shin | Illhwan Cho | Hye Yun Kim | Y.S. Kwon | Keunwan Park | Sang‐Jip Nam | Young Soo Kim | Dong‐Chan Oh
Source: Marine Drugs (article, 2023-01-19)
Field: Chemistry — Organic Chemistry

Glycosylated and Succinylated Macrocyclic Lactones with Amyloid-β-Aggregation-Regulating Activity from a Marine Bacillus sp. Two new glycosylated and succinylated macrocyclic lactones, succinyl glyco-oxydifficidin (<b>1</b>) and succinyl macrolactin O (<b>2</b>), were isolated from a <i>Bacillus</i> strain collected from an intertidal mudflat on Anmyeon Island in Korea. The planar structures of <b>1</b> and <b>2</b> were proposed using mass spectrometric analysis and NMR spectroscopic data. The absolute configurations of <b>1</b> and <b>2</b> were determined by optical rotation, <i>J</i>-based configuration analysis, chemical derivatizations, including the modified Mosher's method, and quantum-mechanics-based calculation. Biological evaluation of <b>1</b> and <b>2</b> revealed that succinyl glyco-oxydifficidin (<b>1</b>) inhibited/dissociated amyloid β (Aβ) aggregation, whereas succinyl macrolactin O (<b>2</b>) inhibited Aβ aggregation, indicating their therapeutic potential for disassembling and removing Aβ aggregation. Chemistry ; Biochemistry ; Bacillus (shape) ; Amyloid (mycology) ; Stereochemistry ; Organic chemistry ; Microbiology ; Biology Carbohydrate Chemistry and Synthesis ; Microbial Natural Products and Biosynthesis ; Glycosylation and Glycoproteins Research
Authors: Han Zheng | Haifeng Wang | Jia Li
Source: ACS Omega (article, 2023-11-09)
Field: Chemistry — Analytical Chemistry

Development and Application of Certified Reference Materials of Light Crude Oil for Water Content The water content of the crude oil needs to be measured accurately. The analytical methods that are used, including distillation and Karl Fischer coulometric titration (KFCT), require verification using certified reference materials (CRMs) of crude oil for the water content. In the present study, five CRMs of light crude oil with large volumes and various certified water contents (1-10 mg/g) were developed using the gravimetric method. Each candidate CRM was prepared individually, including the addition of pure water to the dried blank crude oil and weighing the masses of the added water and the blank crude oil. The water content of the blank crude oil was measured using azeotropic distillation-KFCT (AD-KFCT). The certified water content for the CRM was calculated by using the water content of the blank crude oil, the masses of the added pure water, and the blank crude oil. The certified water content and the expanded uncertainty (<i>U</i>, <i>k</i> = 2) of the five CRMs were 1.12 (0.04), 2.14 (0.06), 3.14 (0.10), 5.14 (0.15), and 10.05 (0.27) mg/g. These CRMs were used to verify the accuracy of analytical methods, including distillation, KFCT, and AD-KFCT methods. Blank ; Certified reference materials ; Distillation ; Gravimetric analysis ; Water content ; Crude oil ; Light crude oil ; Chemistry ; Coulometry ; Chromatography ; Pulp and paper industry ; Environmental science ; Materials science ; Petroleum engineering ; Detection limit Petroleum Processing and Analysis ; Mass Spectrometry Techniques and Applications ; Electrochemical Analysis and Applications
Authors: Almut von Wrochem | Azin Rekowski | Denise Ziegler | Bernd Hitzmann | Christian Zörb
Source: Cereal Chemistry (article, 2023-12-18)
Field: Chemistry — Analytical Chemistry

Elucidating the attributes of winter wheat grain quality under reduced nitrogen input through near‐infrared spectroscopy Abstract Background and Objectives Research in crop science is usually conducted in studies with a small number of plants and crops. The aim of this project was to investigate whether near‐infrared spectroscopy (NIRS) can contribute to the analysis of such small data sets. For this purpose, NIR spectra of a small sample set of whole‐grain wheat flours of two winter wheat cultivars harvested from greenhouse and field experiments with different fertilization management were analyzed. Findings Principal component analysis (PCA) facilitated the discrimination of samples based on fertilization, baking volume, and growing conditions for each wheat cultivar. In addition, PCA allowed the differentiation of wheat cultivars in a data set containing both cultivars. Spectra–structure relationships were also established. Accurate calibrations with R 2 of .98, .98, and .54 were obtained for fertilization, crude protein concentration, and baking volume, respectively, even for a small data set of 10 samples of wheat cultivar Discus. Conclusion The NIR spectra of whole‐grain wheat flour samples provided high‐resolution information on various parameters such as fertilization, baking volume, wheat cultivar, and growing site. This study demonstrates that NIRS is a valuable and efficient tool for the analysis of small data sets in crop science. This illustrates the effectiveness of the elegant NIRS method. Significance and Novelty In this study, small data sets of whole‐grain wheat flour from crop science experiments were analyzed by NIRS. Characteristic changes of the NIR spectra based on applied fertilizer amount, crude protein concentration, baking volume, growing site, and wheat cultivar were revealed. The detection of cause‐and‐effect relationships between spectra and chemical properties of samples contributes to a better understanding of NIR spectra of wheat flours in an interpretative way. Chemistry ; Winter wheat ; Nitrogen ; Spectroscopy ; Agronomy ; Infrared spectroscopy ; Near-infrared spectroscopy ; Infrared ; Grain quality Spectroscopy and Chemometric Analyses ; Crop Yield and Soil Fertility ; Wheat and Barley Genetics and Pathology