jablonkagroup/rise_ai_scientists huggingface dataset:
Authors: Yiqi Huang | Jie Li | Rui Yang | Fukuan Wang | Yanzhou Li | Shuo Zhang | Fanghao Wan | Xi Qiao | Wanqiang Qian
Source: Frontiers in Plant Science (article, 2021-04-30)
Field: Chemistry — Analytical Chemistry

Hyperspectral Imaging for Identification of an Invasive Plant Mikania micrantha Kunth Mile-a-minute weed (<i>Mikania micrantha</i> Kunth) is considered as one of top 100 most dangerous invasive species in the world. A fast and accurate detection technology will be needed to identify <i>M. micrantha</i>. It will help to mitigate the extensive ecologic and economic damage on our ecosystems caused by this alien plant. Hyperspectral technology fulfills the above requirement. However, when working with hyperspectral images, preprocessing, dimension reduction, and classifier are fundamental to achieving reliable recognition accuracy and efficiency. The spectral data of <i>M. micrantha</i> were collected using hyperspectral imaging in the spectral range of 450-998 nm. A different combination of preprocessing methods, principal component analysis (for dimension reduction), and three classifiers were used to analyze the collected hyperspectral images. The results showed that a combination of Savitzky-Golay (SG) smoothing, principal component analysis (PCA), and random forest (RF) achieved an accuracy (A) of 88.71%, an average accuracy (AA) of 88.68%, and a Kappa of 0.7740 with an execution time of 9.647 ms. In contrast, the combination of SG, PCA and a support vector machine (SVM) resulted in a weaker performance in terms of A (84.68%), AA(84.66%), and Kappa (0.6934), but with less execution time (1.318 ms). According to the requirements for specific identification accuracy and time cost, SG-PCA-RF and SG-PCA-SVM might represent two promising methods for recognizing <i>M. micrantha</i> in the wild. Mikania micrantha ; Hyperspectral imaging ; Principal component analysis ; Artificial intelligence ; Dimensionality reduction ; Random forest ; Pattern recognition (psychology) ; Support vector machine ; Plant identification ; Preprocessor ; Weed ; Mathematics ; Computer science ; Botany ; Biology Spectroscopy and Chemometric Analyses ; Essential Oils and Antimicrobial Activity ; Spectroscopy Techniques in Biomedical and Chemical Research
Authors: Sho Kiritani | Kentaro Yoshimura | Junichi Arita | Takashi Kokudo | Hiroyuki Hakoda | Meguri Tanimoto | Takeaki Ishizawa | Nobuhisa Akamatsu | Junichi Kaneko | Sén Takeda | Kiyoshi Hasegawa
Source: BMC Cancer (article, 2021-03-10)
Field: Chemistry — Spectroscopy

A new rapid diagnostic system with ambient mass spectrometry and machine learning for colorectal liver metastasis The combination of PESI-MS and machine learning distinguished CRLM from non-cancer tissue with high accuracy. Phospholipids categorized as monounsaturated fatty acids contributed to the difference between CRLM and normal parenchyma and might also be a useful diagnostic biomarker and therapeutic target for CRLM. Colorectal cancer ; Electrospray ionization ; Liver parenchyma ; Liver cancer ; Metastasis ; Mass spectrometry ; Cancer ; Medicine ; Parenchyma ; Receiver operating characteristic ; Chemistry ; Pathology ; Internal medicine ; Chromatography Mass Spectrometry Techniques and Applications ; Metabolomics and Mass Spectrometry Studies ; Spectroscopy Techniques in Biomedical and Chemical Research
Authors: Linda Shao | Weiren Zhu
Source: Frontiers in Materials (review, 2021-06-11)
Field: Materials Science — Electronic, Optical and Magnetic Materials

Electrically Reconfigurable Microwave Metasurfaces With Active Lumped Elements: A Mini Review Metasurfaces, a kind of two-dimensional artificially engineered surfaces consist of subwavelength unit cells, have recently attracted tremendous attention, owing to their exotic abilities for tailoring electromagnetic responses. With active lump elements incorporated into the design of metasurfaces, dynamic reconfigurabilities enabled by external stimuli could be realized, offering opportunities for the dynamic manipulation of electromagnetic waves. In this mini review, we present a brief review on the recent progress of electrically reconfigurable metasurfaces at microwave frequencies. A brief discussion will also be given with our outlook on future development direction and possible challenges in this interesting field. Microwave ; Computer science ; Electromagnetic radiation ; Field (mathematics) ; Nanotechnology ; Materials science ; Physics ; Optics ; Telecommunications Metamaterials and Metasurfaces Applications ; Antenna Design and Analysis ; Advanced Antenna and Metasurface Technologies
Authors: Alejandro Correa Rojo | Dries Heylen | Jan Aerts | Olivier Thas | Jef Hooyberghs | Gökhan Ertaylan | Dirk Valkenborg
Source: Frontiers in Physiology (review, 2021-08-26)
Field: Chemistry — Spectroscopy

Towards Building a Quantitative Proteomics Toolbox in Precision Medicine: A Mini-Review Precision medicine as a framework for disease diagnosis, treatment, and prevention at the molecular level has entered clinical practice. From the start, genetics has been an indispensable tool to understand and stratify the biology of chronic and complex diseases in precision medicine. However, with the advances in biomedical and omics technologies, quantitative proteomics is emerging as a powerful technology complementing genetics. Quantitative proteomics provide insight about the dynamic behaviour of proteins as they represent intermediate phenotypes. They provide direct biological insights into physiological patterns, while genetics accounting for baseline characteristics. Additionally, it opens a wide range of applications in clinical diagnostics, treatment stratification, and drug discovery. In this mini-review, we discuss the current status of quantitative proteomics in precision medicine including the available technologies and common methods to analyze quantitative proteomics data. Furthermore, we highlight the current challenges to put quantitative proteomics into clinical settings and provide a perspective to integrate proteomics data with genomics data for future applications in precision medicine. Proteomics ; Precision medicine ; Toolbox ; Genomics ; Data science ; Quantitative proteomics ; Computational biology ; Systems biology ; Personalized medicine ; Computer science ; Bioinformatics ; Medicine ; Biology ; Genome ; Pathology ; Genetics Advanced Proteomics Techniques and Applications ; Bioinformatics and Genomic Networks ; Gene expression and cancer classification
Authors: Chima Benjamin Njoku | Ekemena O. Oseghe | Titus A.M. Msagati
Source: Journal of Molecular Liquids (article, 2021-12-01)
Field: Chemistry — Analytical Chemistry

Synthesis and application of perovskite nanoparticles for the adsorption of ketoprofen and fenoprofen in wastewater for sustainable water management Freundlich equation ; Adsorption ; Chemistry ; Langmuir ; Ketoprofen ; Desorption ; Aqueous solution ; Isothermal process ; Langmuir adsorption model ; Nuclear chemistry ; Chromatography ; Inorganic chemistry ; Organic chemistry ; Thermodynamics Analytical chemistry methods development ; Adsorption and biosorption for pollutant removal ; Electrochemical sensors and biosensors
Authors: Faizah S. Aljohani | Mohamed Elsafi | Nourhan I. Ghoneim | Monica Toderaș | M.I. Sayyed | Hamidreza Mohafez | Mohammad Aminul Islam | Mayeen Uddin Khandaker | Ahmed M. El‐Khatib
Source: Materials (article, 2021-11-26)
Field: Chemistry — Organic Chemistry

Water Treatment from MB Using Zn-Ag MWCNT Synthesized by Double Arc Discharge A new type of nano-adsorbent zinc-silver nanoparticles ornamented by multi-walled carbon nanotubes (Zn-Ag MWCNT) was efficiently synthesized by double arc discharge using a newly designed rotating cylinder electrode. Zn-Ag MWCNT was characterized by different instrumental methods to get information about the sample shape, size, and crystallinity. Without irradiation, Zn-Ag MWCNT indicated significant potential for elimination against methylene blue (MB) which is dissolved in deionized water. When the adsorbent concentration was 0.1 g/L at normal 8 pH, the Zn-Ag MWCNTs were efficient in removing 97% of the MB from 40 mg/L that was dissolved in water for 10 min. The dye removal activity of (Zn-Ag) decorated MWCNTs was attributed to the influence of silver and zinc nanoparticles on the MWCNTs. Finally, this approach was both cost-effective and efficient. Zinc ; Methylene blue ; Crystallinity ; Adsorption ; Electric arc ; Materials science ; Carbon nanotube ; Nanoparticle ; Nuclear chemistry ; Silver nanoparticle ; Electrode ; Irradiation ; Chemical engineering ; Chemistry ; Nanotechnology ; Metallurgy ; Composite material ; Photocatalysis ; Organic chemistry Nanomaterials for catalytic reactions ; Graphene research and applications ; Adsorption and biosorption for pollutant removal
Authors: M. Shahnawaz Khan | Mohd Khalid | M. Shahid
Source: RSC Advances (article, 2021-01-01)
Field: Chemistry — Inorganic Chemistry

Engineered Fe<sub>3</sub> triangle for the rapid and selective removal of aromatic cationic pollutants: complexity is not a necessity In this study, a low-cost oxo-bridged {Fe<sub>3</sub>} triangular cluster was constructed based on a benzoate ligand <i>via</i> slow evaporation. The cluster was thoroughly characterized by FTIR and UV-visible spectroscopy, TGA, and PXRD, and the exact structure was elucidated by single-crystal XRD. The formation of C-H⋯π and π-π interactions is responsible for the extra stability of {Fe<sub>3</sub>} clusters, which further enhances the dye adsorption property. The dye adsorption experiments performed on cationic [methylene blue (MB) and rhodamine-B (Rh-B)] as well as anionic [methyl orange (MO) and congo red (CR)] dyes revealed the ultimate selectivity of the present cluster towards the cationic ones. The {Fe<sub>3</sub>} cluster exclusively adsorbs the cationic dyes, <i>i.e.</i>, MB and Rh-B even in the presence of anionic dyes, <i>i.e.</i>, CR and MO. The extra stability, reusability and high efficiency of the {Fe<sub>3</sub>} molecular ensemble make it an attractive and fascinating material of importance. The kinetics analysis was evaluated employing different kinetics models. Furthermore, the plausible adsorption mechanism was also proposed, which suggests the interplay of cation-π and π-π interactions consolidating the efficient adsorption. Thus, the present work opens new doors for coordination chemists to further tune the structural features to modulate the adsorption/separation capacities of simple low-cost clusters for environmental protection for future efforts. Cationic polymerization ; Pollutant ; Chemistry ; Filter (signal processing) ; Polymer chemistry ; Organic chemistry ; Computer science Metal-Organic Frameworks: Synthesis and Applications ; Environmental remediation with nanomaterials ; Nanomaterials for catalytic reactions
Authors: Tonoy Chowdhury | Lei Zhang | Junqing Zhang | Srijan Aggarwal
Source: Materials Advances (article, 2021-01-01)
Field: Chemistry — Inorganic Chemistry

Pb(<scp>ii</scp>) adsorption from aqueous solution by an aluminum-based metal organic framework–graphene oxide nanocomposite The composites of metal–organic frameworks (MOF) and graphene oxide (GO) have demonstrated strong potential in removing Pb(<sc>ii</sc>) ions from industrial wastewaters. Graphene ; Oxide ; Nanocomposite ; Aqueous solution ; Adsorption ; Aluminum oxide ; Materials science ; Metal ; Metal-organic framework ; Metal ions in aqueous solution ; Aluminium ; Chemical engineering ; Inorganic chemistry ; Chemistry ; Composite material ; Nanotechnology ; Metallurgy ; Organic chemistry ; Engineering Metal-Organic Frameworks: Synthesis and Applications ; Adsorption and biosorption for pollutant removal ; Chemical Synthesis and Characterization
Authors: Ronghai Wu | Michael Zaiser
Source: Materials Theory (article, 2021-05-04)
Field: Materials Science — Materials Chemistry

Cell structure formation in a two-dimensional density-based dislocation dynamics model Abstract Cellular patterns formed by self-organization of dislocations are a most conspicuous feature of dislocation microstructure evolution during plastic deformation. To elucidate the physical mechanisms underlying dislocation cell structure formation, we use a minimal model for the evolution of dislocation densities under load. By considering only two slip systems in a plane strain setting, we arrive at a model which is amenable to analytical stability analysis and numerical simulation. We use this model to establish analytical stability criteria for cell structures to emerge, to investigate the dynamics of the patterning process and establish the mechanism of pattern wavelength selection. This analysis demonstrates an intimate relationship between hardening and cell structure formation, which appears as an almost inevitable corollary to dislocation dominated strain hardening. Specific mechanisms such as cross slip, by contrast, turn out to be incidental to the formation of cellular patterns. Dislocation ; Cell structure ; Hardening (computing) ; Corollary ; Materials science ; Slip (aerodynamics) ; Cell formation ; Microstructure ; Strain hardening exponent ; Pattern formation ; Crystallography ; Mechanics ; Statistical physics ; Biological system ; Mathematics ; Physics ; Nanotechnology ; Chemistry ; Composite material ; Thermodynamics ; Mathematical optimization ; Pure mathematics ; Biology Microstructure and mechanical properties ; Force Microscopy Techniques and Applications ; High-Velocity Impact and Material Behavior
Authors: Jomol P. John | Mary Nancy T. E. | T. Sharmila
Source: Materials Advances (review, 2021-01-01)
Field: Materials Science — Materials Chemistry

A comprehensive review on the environmental applications of graphene–carbon nanotube hybrids: recent progress, challenges and prospects This review is focused on the environmental applications of 3D graphene–carbon nanotube hybrid materials including sensing and monitoring of contaminants and also their remediation. Graphene ; Carbon nanotube ; Nanotechnology ; Materials science ; Carbon fibers ; Environmental science ; Composite number ; Composite material Graphene research and applications ; Graphene and Nanomaterials Applications ; Gas Sensing Nanomaterials and Sensors
Authors: Natalia Manousi | Orfeas‐Evangelos Plastiras | Natasa P. Kalogiouri | Constantinos K. Zacharis | George A. Zachariadis
Source: Separations (article, 2021-05-04)
Field: Chemistry — Analytical Chemistry

Metal-Organic Frameworks in Bioanalysis: Extraction of Small Organic Molecules The quantitative determination of xenobiotic compounds, as well as biotics in biological matrices, is generally described with the term bioanalysis. Due to the complexity of biofluids, in combination with the low concentration of the small molecules, their determination in biological matrices is a challenging procedure. Apart from the conventional solid-phase extraction, liquid-liquid extraction, protein precipitation, and direct injection approaches, nowadays, a plethora of microextraction and miniaturized extraction techniques have been reported. Furthermore, the development and evaluation of novel extraction adsorbents for sample preparation has become a popular research field. Metal-organic frameworks (MOFs) are novel materials composed of metal ions or clusters in coordination with organic linkers. Unequivocally, MOFs are gaining more and more attention in analytical chemistry due to their superior properties, including high surface area and tunability of pore size and functionality. This review discusses the utilization of MOFs in the sample preparation of biological samples for the green extraction of small organic molecules. Their common preparation and characterization strategies are discussed, while emphasis is given to their applications for green sample preparation. Bioanalysis ; Extraction (chemistry) ; Organic molecules ; Sample preparation ; Metal-organic framework ; Nanotechnology ; Solid phase extraction ; Chemistry ; Molecule ; Materials science ; Adsorption ; Chromatography ; Organic chemistry Analytical chemistry methods development ; Metal-Organic Frameworks: Synthesis and Applications ; Radioactive element chemistry and processing
Authors: Minghui Zhou | Lukas A. Wolzak | Zirui Li | Felix J. de Zwart | Simon Mathew | Bas de Bruin
Source: Journal of the American Chemical Society (article, 2021-11-22)
Field: Chemistry — Organic Chemistry

Catalytic Synthesis of 1 <i>H</i> -2-Benzoxocins: Cobalt(III)-Carbene Radical Approach to 8-Membered Heterocyclic Enol Ethers The metallo-radical activation of <i>ortho</i>-allylcarbonyl-aryl <i>N</i>-arylsulfonylhydrazones with the paramagnetic cobalt(II) porphyrin catalyst [Co<sup>II</sup>(TPP)] (TPP = tetraphenylporphyrin) provides an efficient and powerful method for the synthesis of novel 8-membered heterocyclic enol ethers. The synthetic protocol is versatile and practical and enables the synthesis of a wide range of unique 1<i>H</i>-2-benzoxocins in high yields. The catalytic cyclization reactions proceed with excellent chemoselectivities, have a high functional group tolerance, and provide several opportunities for the synthesis of new bioactive compounds. The reactions are shown to proceed via cobalt(III)-carbene radical intermediates, which are involved in intramolecular hydrogen transfer (HAT) from the allylic position to the carbene radical, followed by a near-barrierless radical rebound step in the coordination sphere of cobalt. The proposed mechanism is supported by experimental observations, density functional theory (DFT) calculations, and spin trapping experiments. Chemistry ; Carbene ; Enol ; Catalysis ; Cobalt ; Enol ether ; Organic chemistry ; Medicinal chemistry Radical Photochemical Reactions ; Catalytic C–H Functionalization Methods ; Sulfur-Based Synthesis Techniques
Authors: Jorge S. Valera | Hironari Arima | Cristina Naranjo | Takuho Saito | Natsuki Suda | Rafael Gómez | Shiki Yagai | Luis Sánchez
Source: Angewandte Chemie International Edition (article, 2021-11-25)
Field: Materials Science — Biomaterials

Biasing the Hierarchy Motifs of Nanotoroids: from 1D Nanotubes to 2D Porous Networks Hierarchical organization of self-assembled structures into superstructures is omnipresent in Nature but has been rarely achieved in synthetic molecular assembly due to the absence of clear structural rules. We herein report on the self-assembly of scissor-shaped azobenzene dyads which form discrete nanotoroids that further organize into 2D porous networks. The steric demand of the peripheral aliphatic units diminishes the trend of the azobenzene dyad to constitute stackable nanotoroids in solution, thus affording isolated (unstackable) nanotoroids upon cooling. Upon drying, these nanotoroids organize at graphite surface to form well-defined 2D porous networks. The photoirradiation with UV and visible light enabled reversible dissociation and reconstruction of nanotoroids through the efficient trans↔cis isomerization of azobenzene moieties in solution. Hierarchy ; Biasing ; Porosity ; Materials science ; Nanotechnology ; Engineering ; Voltage ; Political science ; Electrical engineering ; Composite material Supramolecular Self-Assembly in Materials ; Covalent Organic Framework Applications ; Surface Chemistry and Catalysis
Authors: Deok‐Jin Jeon | Suejeong Paik | Seungmuk Ji | Jong‐Souk Yeo
Source: Han-guk hyeonmigyeong hakoeji/Applied microscopy (review, 2021-10-11)
Field: Materials Science — Materials Chemistry

Melanin-based structural coloration of birds and its biomimetic applications Melanin has been a widely researched pigment by scientists for decades as it is undoubtedly the most ubiquitous and ancient pigment found in nature. Melanin plays very significant roles in structural plumage colors in birds: it has visible light-absorbing capabilities, and nanoscale structures can be formed by self-assembling melanin granules. Herein, we review recent progress on melanin-based structural coloration research. We hope that this review will provide current understanding of melanin's structural and optical properties, natural coloration mechanisms, and biomimetic methods to implement artificial melanin-based structural colors. Melanin ; Structural coloration ; Plumage ; Biomimetics ; Nanotechnology ; Biology ; Materials science ; Ecology ; Optoelectronics ; Biochemistry Photochromic and Fluorescence Chemistry ; Polydiacetylene-based materials and applications ; melanin and skin pigmentation
Authors: Peter Cats | Ranisha S. Sitlapersad | Wouter K. den Otter | Anthony R. Thornton | René van Roij
Source: Journal of Solution Chemistry (article, 2021-07-12)
Field: Chemistry — Physical and Theoretical Chemistry

Capacitance and Structure of Electric Double Layers: Comparing Brownian Dynamics and Classical Density Functional Theory Abstract We present a study of the structure and differential capacitance of electric double layers of aqueous electrolytes. We consider electric double layer capacitors (EDLC) composed of spherical cations and anions in a dielectric continuum confined between a planar cathode and anode. The model system includes steric as well as Coulombic ion-ion and ion-electrode interactions. We compare results of computationally expensive, but “exact” , Brownian Dynamics (BD) simulations with approximate, but cheap, calculations based on classical Density Functional Theory (DFT). Excellent overall agreement is found for a large set of system parameters, including variations in concentration, ionic size- and valency-asymmetries, applied voltages and electrode separation, provided the differences between the canonical ensemble of the BD simulations and the grand-canonical ensemble of DFT are properly taken into account. In particular, a careful distinction is made between the differential capacitance $$C_N$$ <mml:math xmlns:mml="http://www.w3.org/1998/Math/MathML"> <mml:msub> <mml:mi>C</mml:mi> <mml:mi>N</mml:mi> </mml:msub> </mml:math> at fixed number of ions and $$C_\mu $$ <mml:math xmlns:mml="http://www.w3.org/1998/Math/MathML"> <mml:msub> <mml:mi>C</mml:mi> <mml:mi>μ</mml:mi> </mml:msub> </mml:math> at fixed ionic chemical potential. Furthermore, we derive and exploit their thermodynamic relations. In the future these relations will also be useful for comparing and contrasting experimental data with theories for supercapactitors and other systems. The quantitative agreement between simulation and theory indicates that the presented DFT is capable of accounting accurately for coupled Coulombic and packing effects. Hence it is a promising candidate to cheaply study room temperature ionic liquids at much lower dielectric constants than that of water. Capacitance ; Density functional theory ; Differential capacitance ; Ionic bonding ; Dielectric ; Ion ; Molecular dynamics ; Charge density ; Brownian dynamics Electrostatics and Colloid Interactions ; Spectroscopy and Quantum Chemical Studies ; Chemical and Physical Properties in Aqueous Solutions