jablonkagroup/rise_ai_scientists huggingface dataset:
Authors: Yulun Wu | Tobias Wood | Sophie H. A. E. Derks | Ilanah J. Pruis | Sebastian R. van der Voort | Sophie E. M. Veldhuijzen van Zanten | Marion Smits | Esther A. H. Warnert
Source: Scientific Reports (article, 2023-10-23)
Field: Materials Science — Materials Chemistry

Reproducibility of APT-weighted CEST-MRI at 3T in healthy brain and tumor across sessions and scanners Amide proton transfer (APT)-weighted chemical exchange saturation transfer (CEST) imaging is a recent MRI technique making its way into clinical application. In this work, we investigated whether APT-weighted CEST imaging can provide reproducible measurements across scan sessions and scanners. Within-session, between-session and between scanner reproducibility was calculated for 19 healthy volunteers and 7 patients with a brain tumor on two 3T MRI scanners. The APT-weighted CEST effect was evaluated by calculating the Lorentzian Difference (LD), magnetization transfer ratio asymmetry (MTR<sub>asym</sub>), and relaxation-compensated inverse magnetization transfer ratio (MTR<sub>REX</sub>) averaged in whole brain white matter (WM), enhancing tumor and necrosis. Within subject coefficient of variation (COV) calculations, Bland-Altman plots and mixed effect modeling were performed to assess the repeatability and reproducibility of averaged values. The group median COVs of LD APT were 0.56% (N = 19), 0.84% (N = 6), 0.80% (N = 9) in WM within-session, between-session and between-scanner respectively. The between-session COV of LD APT in enhancing tumor (N = 6) and necrotic core (N = 3) were 4.57% and 5.67%, respectively. There were no significant differences in within session, between session and between scanner comparisons of the APT effect. The COVs of LD and MTR<sub>REX</sub> were consistently lower than MTR<sub>asym</sub> in all experiments, both in healthy tissues and tumor. The repeatability and reproducibility of APT-weighted CEST was clinically acceptable across scan sessions and scanners. Although MTR<sub>asym</sub> is simple to acquire and compute and sufficient to provide robust measurement, it is beneficial to include LD and MTR<sub>REX</sub> to obtain higher reproducibility for detecting minor signal difference in different tissue types. Reproducibility ; Magnetization transfer ; Repeatability ; Nuclear medicine ; Magnetic resonance imaging ; Coefficient of variation ; Medicine ; Nuclear magnetic resonance ; Brain tumor ; Radiology ; Chemistry ; Pathology ; Physics Lanthanide and Transition Metal Complexes ; Advanced MRI Techniques and Applications ; MRI in cancer diagnosis
Authors: Marina Pasquet | Nicolo Galvani | Olivier Pitois | Sylvie Cohen‐Addad | Reinhard Höhler | Anthony Chieco | Sam Dillavou | Jesse M. Hanlan | D. J. Durian | Emmanuelle Rio | Anniina Salonen | D. Langévin
Source: Comptes Rendus Mécanique (article, 2023-02-16)
Field: Materials Science — Materials Chemistry

Aqueous foams in microgravity, measuring bubble sizes The paper describes a study of wet foams in microgravity whose bubble size distribution evolves due to diffusive gas exchange. We focus on the comparison between the size of bubbles determined from images of the foam surface and the size of bubbles in the bulk foam, determined from Diffuse Transmission Spectroscopy (DTS). Extracting the bubble size distribution from images of a foam surface is difficult so we have used three different procedures: manual analysis, automatic analysis with a customized Python script and machine learning analysis. Once various pitfalls were identified and taken into account, all the three procedures yield identical results within error bars. DTS only allows the determination of an average bubble radius which is proportional to the photon transport mean free path <mml:math xmlns:mml="http://www.w3.org/1998/Math/MathML"> <mml:msup> <mml:mi>ℓ</mml:mi> <mml:mo>*</mml:mo> </mml:msup> </mml:math> . The relation between the measured diffuse transmitted light intensity and <mml:math xmlns:mml="http://www.w3.org/1998/Math/MathML"> <mml:msup> <mml:mi>ℓ</mml:mi> <mml:mo>*</mml:mo> </mml:msup> </mml:math> previously derived for slab-shaped samples of infinite lateral extent does not apply to the cuboid geometry of the cells used in the microgravity experiment. A new more general expression of the diffuse intensity transmitted with specific optical boundary conditions has been derived and applied to determine the average bubble radius. The temporal evolution of the average bubble radii deduced from DTS and of the same average radii of the bubbles measured at the sample surface is the same (to a factor probably close to one) throughout the coarsening. Finally, ground experiments were performed to compare bubble size distributions in a bulk wet foam and at its surface at times so short that diffusive gas exchange is insignificant. They were found to be similar, confirming that bubbles seen at the surface are representative of the bulk foam bubbles. Bubble ; RADIUS ; Mechanics ; Cuboid ; Materials science ; Intensity (physics) ; Optics ; Physics ; Geometry ; Mathematics ; Computer science Pickering emulsions and particle stabilization ; Hydrocarbon exploration and reservoir analysis ; Minerals Flotation and Separation Techniques
Authors: Raven L. Buckman Johnson | Alexander Gundlach‐Graham
Source: Journal of Analytical Atomic Spectrometry (article, 2023-01-01)
Field: Materials Science — Materials Chemistry

Machine learning analysis to classify nanoparticles from noisy spICP-TOFMS data A two-stage semi-supervised machine learning approach was developed as a robust method to classify cerium-rich engineered, incidental, and natural nanoparticles measured by spICP-TOFMS. Nanoparticle ; Artificial intelligence ; Cerium ; Computer science ; Pattern recognition (psychology) ; Materials science ; Biological system ; Nanotechnology ; Metallurgy Machine Learning in Materials Science ; Electrochemical Analysis and Applications ; Geochemistry and Geologic Mapping
Authors: Grace Wing-Chiu But | Hoi-Yan Wu | Tin-Yan Siu | Kwun-Tin Chan | Kwan-Ho Wong | David T. W. Lau | Pang‐Chui Shaw
Source: Scientific Reports (article, 2023-01-04)
Field: Chemistry — Organic Chemistry

Comparison of DNA extraction methods on CITES-listed timber species and application in species authentication of commercial products using DNA barcoding Quality and quantity of DNA extracted from wood is important for molecular identification of wood species, which can serve for conservation of wood species and law enforcement to combat illegal wood trading. Rosewood (Dalbergia and Pterocarpus) and agarwood (Aquilaria) are the most commonly found hardwood in timber seizure incidents. To monitor international trade of timber and commercial wood products and to protect these endangered wood species from further population decline, in this study, we have compared three extraction protocols for DNA extraction from 12 samples of rosewood and agarwood timber logs, and later applied the best DNA extraction protocol on 10 commercial wood products claimed to be rosewood and agarwood. We also demonstrated the applicability of DNA mini-barcoding with multi-loci combination with reference library for identifying the species of timber and commercial wood products. We found that a silica column-based method with guanidine thiocyanate-containing binding buffer served the best in DNA extraction from different parts of wood in all three genera with good quality and quantity. Single barcode region ITS2 or multi-loci combinations including ITS2 barcode region generally provide better discriminatory power for species identification for both rosewood and agarwood. All 10 products were identified to species-level using multi-loci combination. In terms of accuracy in labelling, 80% of them were labelled correctly. Our work has shown the feasibility of extracting good quality of DNA from authentic wood samples and processed wood products and identifying them to species level based on DNA barcoding technology. DNA barcoding ; Agarwood ; DNA extraction ; Barcode ; Endangered species ; Biology ; Species identification ; Pulp and paper industry ; Botany ; Computer science ; Polymerase chain reaction ; Ecology ; Zoology ; Medicine ; Engineering Wood and Agarwood Research ; Identification and Quantification in Food ; Microbial Metabolism and Applications
Authors: Emmanouil Orfanakis | Aggeliki Koumentaki | Aikaterini Zoumi | Aggelos Philippidis | Peter C. Samartzis | Michalis Velegrakis
Source: Molecules (article, 2023-05-27)
Field: Chemistry — Organic Chemistry

Rapid Detection of Benzo[a]pyrene in Extra Virgin Olive Oil Using Fluorescence Spectroscopy Extra virgin olive oil (EVOO) should be naturally free of polycyclic aromatic hydrocarbon (PAH) contamination. PAHs are carcinogenic and toxic, and may cause human health and safety problems. This work aims to detect benzo[a]pyrene residues in EVOO using an easily adaptive optical methodology. This approach, which is based on fluorescence spectroscopy, does not require any sample pretreatment or prior extraction of PAH content from the sample, and is reported for the first time herein. The detection of benzo[a]pyrene even at low concentrations in extra virgin olive oil samples demonstrates fluorescence spectroscopy's capability to ensure food safety. Pyrene ; Benzo(a)pyrene ; Fluorescence spectroscopy ; Olive oil ; Chemistry ; Environmental chemistry ; Benzopyrene ; Extraction (chemistry) ; Contamination ; Fluorescence ; Polycyclic aromatic hydrocarbon ; Spectroscopy ; Chromatography ; Food science ; Organic chemistry ; Biology Edible Oils Quality and Analysis ; Spectroscopy and Chemometric Analyses ; Mass Spectrometry Techniques and Applications
Authors: Truong Son Hy | Risi Kondor
Source: Machine Learning Science and Technology (article, 2023-03-01)
Field: Materials Science — Materials Chemistry

Multiresolution equivariant graph variational autoencoder Abstract In this paper, we propose Multiresolution Equivariant Graph Variational Autoencoders (MGVAE), the first hierarchical generative model to learn and generate graphs in a multiresolution and equivariant manner. At each resolution level, MGVAE employs higher order message passing to encode the graph while learning to partition it into mutually exclusive clusters and coarsening into a lower resolution that eventually creates a hierarchy of latent distributions. MGVAE then constructs a hierarchical generative model to variationally decode into a hierarchy of coarsened graphs. Importantly, our proposed framework is end-to-end permutation equivariant with respect to node ordering. MGVAE achieves competitive results with several generative tasks including general graph generation, molecular generation, unsupervised molecular representation learning to predict molecular properties, link prediction on citation graphs, and graph-based image generation. Our implementation is available at https://github.com/HyTruongSon/MGVAE . Equivariant map ; Autoencoder ; Generative grammar ; Theoretical computer science ; Computer science ; Hierarchy ; Generative model ; Graph ; Feature learning ; Artificial intelligence ; Mathematics ; Artificial neural network Machine Learning in Materials Science ; Computational Drug Discovery Methods ; Advanced Graph Neural Networks
Authors: Bingbing Bai | Qingchen Wang | Yan Sun | Rui Zhou | Gang Chen | Ying Tang
Source: Molecules (article, 2023-09-15)
Field: Materials Science — Materials Chemistry

Synthesis of Porous MgAl-LDH on a Micelle Template and Its Application for Efficient Treatment of Oilfield Wastewater In this paper, a series of porous hierarchical Mg/Al layered double hydroxides (named as LDH, TTAC-MgAl-LDH, CTAC-MgAl-LDH, and OTAC-MgAl-LDH) was synthesized by a simple green hydrothermal method using wormlike micelles formed by salicylic acid and surfactants with different carbon chain lengths (0, 14, 16, and 18) as soft templates. BET, XRD, FTIR, TG, and SEM characterizations were carried out in order to investigate the structure and properties of the prepared materials. The results showed that the porous hierarchical CTAC-MgAl-LDH had a large specific surface area and multiple pore size distributions which could effectively increase the reaction area and allow better absorption capability. Benefiting from the unique architecture, CTAC-MgAl-LDH exhibited a large adsorption capacity for sulfonated lignite (231.70 mg/g) at 25 °C and a pH of 7, which outperformed the traditional LDH (86.05 mg/g), TTAC-MgAl-LDH (108.15 mg/g), and OTAC-MgAl-LDH (110.51 mg/g). The adsorption process of sulfonated lignite followed the pseudo-second-order kinetics model and conformed the Freundlich isotherm model with spontaneous heat absorption, which revealed that electrostatic adsorption and ion exchange were the main mechanisms of action for the adsorption. In addition, CTAC-MgAl-LDH showed a satisfactory long-time stability and its adsorption capacities were still as high as 198.64 mg/g after two adsorption cycles. Adsorption ; Micelle ; Ion exchange ; Chemistry ; Freundlich equation ; Mesoporous material ; Porosity ; Chemical engineering ; Specific surface area ; BET theory ; Absorption (acoustics) ; Nuclear chemistry ; Inorganic chemistry ; Materials science ; Aqueous solution ; Catalysis ; Organic chemistry ; Ion ; Composite material Layered Double Hydroxides Synthesis and Applications ; Adsorption and biosorption for pollutant removal ; Mesoporous Materials and Catalysis
Authors: Owen Richfield | Alexandra S. Piotrowski-Daspit | Kwangsoo Shin | W. Mark Saltzman
Source: Journal of Controlled Release (review, 2023-07-22)
Field: Materials Science — Biomaterials

Rational nanoparticle design: Optimization using insights from experiments and mathematical models Rational design ; Nanoparticle ; Computer science ; Nanotechnology ; Schema (genetic algorithms) ; Drug delivery ; Materials science ; Machine learning Nanoparticle-Based Drug Delivery ; Nanoparticles: synthesis and applications ; Gold and Silver Nanoparticles Synthesis and Applications
Authors: James K. Utterback | Alex J. King | Livia Belman-Wells | David M. Larson | Leo M. Hamerlynck | Adam Z. Weber | Naomi S. Ginsberg
Source: ACS Energy Letters (article, 2023-03-16)
Field: Chemistry — Electrochemistry

<i>Operando</i> Label-Free Optical Imaging of Solution-Phase Ion Transport and Electrochemistry Ion transport is a fundamental process in many physical, chemical, and biological phenomena, and especially in electrochemical energy conversion and storage. Despite its immense importance, demonstrations of label-free, spatially and temporally resolved ion imaging in the solution phase under operando conditions are not widespread. Here we spatiotemporally map ion concentration gradient evolution in solution and yield ion transport parameters by refining interferometric reflection microscopy, obviating the need for absorptive or fluorescent labels. As an example, we use an electrochemical cell with planar electrodes to drive concentration gradients in a ferricyanide-based aqueous redox electrolyte, and we observe the lateral spatiotemporal evolution of ions via concentration-dependent changes to the refractive index. Analysis of an evolving spatiotemporal ion distribution directly yields the diffusivity of the redox-active species. The simplicity of this approach makes it amenable to probing local ion transport behavior in a wide range of electrochemical, bioelectronic, and electrophysiological systems. Ferricyanide ; Ion ; Electrochemistry ; Redox ; Phase (matter) ; Aqueous solution ; Chemistry ; Materials science ; Ion transporter ; Electrode ; Electrolyte ; Chemical physics ; Nanotechnology ; Analytical Chemistry (journal) ; Inorganic chemistry ; Chromatography Electrochemical Analysis and Applications ; Analytical Chemistry and Sensors ; Force Microscopy Techniques and Applications
Authors: Shubham Sukumar Awate | Brendan Mostek | Shalini Kumari | Chengye Dong | Joshua A. Robinson | Ke Xu | Susan K. Fullerton‐Shirey
Source: ACS Applied Materials & Interfaces (article, 2023-03-16)
Field: Materials Science — Materials Chemistry

Impact of Large Gate Voltages and Ultrathin Polymer Electrolytes on Carrier Density in Electric-Double-Layer-Gated Two-Dimensional Crystal Transistors Electric-double-layer (EDL) gating can induce large capacitance densities (∼1-10 μF cm<sup>-2</sup>) in two-dimensional (2D) semiconductors; however, several properties of the electrolyte limit performance. One property is the electrochemical activity which limits the gate voltage (<i>V</i><sub>G</sub>) that can be applied and therefore the maximum extent to which carriers can be modulated. A second property is electrolyte thickness, which sets the response speed of the EDL gate and therefore the time scale over which the channel can be doped. Typical thicknesses are on the order of micrometers, but thinner electrolytes (nanometers) are needed for very-large-scale-integration (VLSI) in terms of both physical thickness and the speed that accompanies scaling. In this study, finite element modeling of an EDL-gated field-effect transistor (FET) is used to self-consistently couple ion transport in the electrolyte to carrier transport in the semiconductor, in which density of states, and therefore quantum capacitance, is included. The model reveals that 50 to 65% of the applied potential drops across the semiconductor, leaving 35 to 50% to drop across the two EDLs. Accounting for the potential drop in the channel suggests that higher carrier densities can be achieved at larger applied <i>V</i><sub>G</sub> without concern for inducing electrochemical reactions. This insight is tested experimentally via Hall measurements of graphene FETs for which <i>V</i><sub>G</sub> is extended from ±3 to ±6 V. Doubling the gate voltage increases the sheet carrier density by an additional 2.3 × 10<sup>13</sup> cm<sup>-2</sup> for electrons and 1.4 × 10<sup>13</sup> cm<sup>-2</sup> for holes without inducing electrochemistry. To address the need for thickness scaling, the thickness of the solid polymer electrolyte, poly(ethylene oxide) (PEO):CsClO<sub>4</sub>, is decreased from 1 μm to 10 nm and used to EDL gate graphene FETs. Sheet carrier density measurements on graphene Hall bars prove that the carrier densities remain constant throughout the measured thickness range (10 nm-1 μm). The results indicate promise for overcoming the physical and electrical limitations to VLSI while taking advantage of the ultrahigh carrier densities induced by EDL gating. Materials science ; Transistor ; Electrolyte ; Quantum capacitance ; Optoelectronics ; Semiconductor ; Capacitance ; Electric field ; Voltage drop ; Voltage ; Electron mobility ; Field-effect transistor ; Nanotechnology ; Electrical engineering ; Electrode ; Physics Graphene research and applications ; Advanced Memory and Neural Computing ; Transition Metal Oxide Nanomaterials
Authors: Mohammed G. Hassan | Magdy A. Wassel | Hosni A. Gomaa | Ahmed S. Elfeky
Source: Scientific Reports (article, 2023-09-07)
Field: Chemistry — Analytical Chemistry

Adsorption of Rose Bengal dye from waste water onto modified biomass Herein, adsorption of Rose Bengal dye (RB) from aqueous solution was investigated. Nano raw orange peel (OP) activated carbon (AC) coated with nano chitosan (Cs) to obtain nano chitosan/activated carbon (AC/Cs) composite which cross-linked with functionalized multi-walled carbon nanotubes (MWCNTs-COOH) to create a novel composite (AC/Cs/MWCNTs) with high surface area (1923 m<sup>2</sup>/g). The examined parameters such as concentration (1-7 ppm), pH (6.5-9.5) and temperature (295-323 K) were traversed. The maximum removal efficiency was at pH 6.5, increased from 70.4% for nano OP to 94.7% for AC/Cs/MWCNTs nano composite. Langmuir isotherm model was the best fitting to acquired data (R<sup>2</sup> ≥ 0.99). Also, the adsorption of RB matched with pseudo-second order model, t<sup>0.5</sup> results for pseudo-second order was 4.4672 for nano OP and 1.2813 for AC/Cs/MWCNTs at 303 K. Thermodynamic studies showed that the adsorption of RB dye is exothermic and spontaneous due to the negative value of ΔG and ΔH. Rose bengal ; Adsorption ; BENGAL ; Biomass (ecology) ; Wastewater ; Environmental science ; Pulp and paper industry ; Chemistry ; Environmental chemistry ; Environmental engineering ; Ecology ; Biology ; Geology ; Oceanography ; Organic chemistry Dye analysis and toxicity ; Adsorption and biosorption for pollutant removal
Authors: Yunjia Xu | Jingming Lan | Baoying Wang | Chunmiao Bo | Junjie Ou | Bolin Gong
Source: RSC Advances (article, 2023-01-01)
Field: Materials Science — Materials Chemistry

Simple fabrication of carbon quantum dots and activated carbon from waste wolfberry stems for detection and adsorption of copper ion Removal of heavy metal pollution is an endless topic, because heavy metals can cause irreversible damage to the human body and environment. It is urgent to develop novel materials for detection and adsorption of heavy metal ions. In this paper, waste wolfberry straw was utilized as a carbon source, and two simple methods were developed to successfully prepare activated carbon (AC) and carbon quantum dots (CQDs). The fabrication conditions were optimized by adjusting the mass ratio of precursor to activator, type of activator and activation times. When sodium hydroxide (NaOH) was selected as an activator (6 : 1, mass ratio of NaOH to AC-precursor), and the activation was performed at 600 °C for 1 h, the highest specific surface area of the obtained AC-NaOH-3 reached 3016 m<sup>2</sup> g<sup>-1</sup>. The adsorption capacity for copper ions (Cu<sup>2+</sup>) reached 68.06 mg g<sup>-1</sup>. The preparation conditions for CQDs were also optimized by adjusting the concentration of wolfberry stem, reaction time and temperature. When the wolfberry stem concentration was 7.5 g L<sup>-1</sup>, and the activation was performed at 200 °C for 24 h, the obtained CQDs exhibited strong fluorescence emission in the blank and 12 kinds of metal ion solutions, respectively, however, the fluorescence intensity was remarkably decreased after adding Cu<sup>2+</sup>. In the range of 10-80 nM, the linear correlation coefficient between the concentration of Cu<sup>2+</sup> and fluorescence intensity of CQDs was 0.992, and the limit of detection was 2.83 nmol L<sup>-1</sup>. Thus, these two kinds of materials were prepared from wolfberry stem, which opened up a new way for the application in adsorption and detection of copper ions. Adsorption ; Carbon quantum dots ; Copper ; Activated carbon ; Fabrication ; Carbon fibers ; Quantum dot ; Ion ; Chemistry ; Simple (philosophy) ; Active carbon ; Inorganic chemistry ; Nanotechnology ; Materials science ; Organic chemistry ; Waste management ; Composite material ; Composite number Carbon and Quantum Dots Applications ; Adsorption and biosorption for pollutant removal ; Graphene and Nanomaterials Applications