jablonkagroup/rise_ai_scientists huggingface dataset:
Authors: Christian Höing | Sharvari Raut | Abozar Nasirahmadi | Barbara Sturm | Oliver Hensel
Source: Horticulturae (article, 2022-01-14)
Field: Chemistry — Analytical Chemistry

Development of an Optical System Based on Spectral Imaging Used for a Slug Control Robot The state-of-the-art technique to control slug pests in agriculture is the spreading of slug pellets. This method has some downsides, because slug pellets also harm beneficials and often fail because their efficiency depends on the prevailing weather conditions. This study is part of a research project which is developing a pest control robot to monitor the field, detect slugs, and eliminate them. Robots represent a promising alternative to slug pellets. They work independent of weather conditions and can distinguish between pests and beneficials. As a prerequisite, a robot must be able to reliably identify slugs irrespective of the characteristics of the surrounding conditions. In this context, the utilization of computer vision and image analysis methods are challenging, because slugs look very similar to the soil, particularly in color images. Therefore, the goal of this study was to develop an optical filter-based system that distinguishes between slugs and soil. In this context, the spectral characteristics of both slugs and soil in the visible and visible near-infrared (VNIR) wavebands were measured. Conspicuous maxima followed by conspicuous local minima were found for the reflection spectra of slugs in the near infrared range from 850 nm to 990 nm]. Thus, this enabled differentiation between slugs and soils; soils showed a monotonic increase in the intensity of the relative reflection for this wavelength. The extrema determined in the reflection spectra of slugs were used to develop and set up a slug detector device consisting of a monochromatic camera, a filter changer and two narrow bandpass filters with nominal wavelengths of 925 nm and 975 nm. The developed optical system takes two photographs of the target area at night. By subtracting the pixel values of the images, the slugs are highlighted, and the soil is removed in the image due to the properties of the reflection spectra of soils and slugs. In the resulting image, the pixels of slugs were, on average, 12.4 times brighter than pixels of soil. This enabled the detection of slugs by a threshold method. Context (archaeology) ; Robot ; Environmental science ; Artificial intelligence ; Computer science ; Geology Spectroscopy and Chemometric Analyses ; Remote Sensing in Agriculture ; Smart Agriculture and AI
Authors: Richard Mogwasi | Evans Onyancha M | Eric Mobegi | Obed Nyabaro
Source: Advances in Translational Medicine (article, 2022-12-30)
Field: Chemistry — Analytical Chemistry

Inductively coupled plasma-mass spectrometry versus flame atomic absorption spectrophotometry for the analysis of Fe, Cu, Zn, Mn and Cr in medicinal plants: a comparison study Analysis of essential and toxic elements is vital analytical process that could employ different analytical instruments depending on the analytical procedures. This paper presents the results of comparison of ICP-MS and FAAS as methods of quantification of the essential elements in the medicinal plants. The essential elements in nineteen commonly used medicinal plants in Nyamira County, Kenya were quantified using the ICP-MS and FAAS techniques. It was revealed that the results obtained by the two methods were statistically not different. The correlation coefficient values for the results of the two techniques in two study areas were close to unit indicating very strong positive relationship between the elemental levels determined by the two methods, though ICP-MS gave slightly higher values. However, any of the two methods could be used for the analytical quantification of the mineral elements in plants and since FAAS is cheap to purchase, maintain and provides reliable results it can be used in the analysis of various elements in plant, environmental and soil samples. Inductively coupled plasma mass spectrometry ; Chemistry ; Atomic absorption spectroscopy ; Inductively coupled plasma ; Mass spectrometry ; Analytical Chemistry (journal) ; Environmental chemistry ; Heavy metals ; Spectrophotometry ; Chromatography ; Plasma ; Physics Heavy Metals in Plants ; Heavy metals in environment
Authors: Imran Ali | Jiequn Tang | Yanqiang Han | Zhiyun Wei | Yongli Zhang | Jinjin Li
Source: Crystals (article, 2022-02-21)
Field: Chemistry — Physical and Theoretical Chemistry

A Solid-Solid Phase Transformation of Triclabendazole at High Pressures Triclabendazole is an effective medication to treat fascioliasis and paragonimiasis parasitic infections. We implemented a reliable quantum mechanical method which is density functional theory at the level of ωB97XD/6-31G* along with embedded fragments to elucidate stability and phase transition between two forms of triclabendazole. We calculated crystal structure parameters, volumes, Gibbs free energies, and vibrational spectra of two polymorphic forms of triclabendazole under different pressures and temperatures. We confirmed form I was more stable than form II at atmospheric pressure and room temperature. From high-pressure Gibbs free energy computations, we found a pressure-induced phase transformation between form I (triclinic unit cell) and form II (monoclinic unit cell). The phase transition between forms I and II was found at a pressure and temperature of 5.5 GPa and ≈350 K, respectively. In addition, we also studied the high-pressure polymorphic behavior of two forms of triclabendazole. At the pressure of 5.5 GPa and temperature from ≈350 K to 500 K, form II was more stable than form I. However, at temperatures lower than ≈350 K, form I was more stable than form II. We also studied the effects of pressures on volumes and Raman spectra. To the best of our knowledge, no such research has been conducted to determine the presence of phase transformation between two forms of triclabendazole. This is a case study that can be applied to various polymorphic crystals to study their structures, stabilities, spectra, and phase transformations. This research can assist scientists, chemists, and pharmacologists in selecting the desired polymorph and better drug design. Triclabendazole ; Gibbs free energy ; Phase transition ; Polymorphism (computer science) ; Chemistry ; Phase (matter) ; Monoclinic crystal system ; Triclinic crystal system ; Crystallography ; Thermodynamics ; Crystal structure ; Physics ; Organic chemistry ; Biology thermodynamics and calorimetric analyses ; Coccidia and coccidiosis research ; Crystallography and molecular interactions
Authors: Arindam Dasgupta | Dmitry I. Belakovskiy | Ilya Chaplygin | Jie Gao | Xiaodong Yang
Source: Scientific Reports (article, 2022-10-07)
Field: Materials Science — Materials Chemistry

Large in-plane vibrational and optical anisotropy in natural 2D heterostructure abramovite The design and formation of van der Waals (vdW) heterostructures with different two-dimensional (2D) materials provide an opportunity to create materials with extraordinary physical properties tailored toward specific applications. Mechanical exfoliation of natural vdW materials has been recognized as an effective way for producing high-quality ultrathin vdW heterostructures. Abramovite is one of such naturally occurring vdW materials, where the superlattice is composed of alternating Pb<sub>2</sub>BiS<sub>3</sub> and SnInS<sub>4</sub> 2D material lattices. The forced commensuration between the two incommensurate constituent 2D material lattices induces in-plane structural anisotropy in the formed vdW heterostructure of abramovite, even though the individual 2D material lattices are isotropic in nature. Here, we show that ultrathin layers of vdW heterostructures of abramovite can be achieved by mechanical exfoliation of the natural mineral. Furthermore, the structural anisotropy induced highly anisotropic vibrational and optical responses of abramovite thin flakes are demonstrated by angle-resolved polarized Raman scattering, linear dichroism, and polarization-dependent third-harmonic generation. Our results not only establish abramovite as a promising natural vdW material with tailored linear and nonlinear optical properties for building future anisotropic integrated photonic devices, but also provide a deeper understanding of the origin of structural, vibrational and optical anisotropy in vdW heterostructures. Heterojunction ; Anisotropy ; Natural (archaeology) ; Plane (geometry) ; Optical anisotropy ; Materials science ; Physics ; Optoelectronics ; Optics ; Geology ; Geometry ; Mathematics ; Paleontology 2D Materials and Applications ; Perovskite Materials and Applications ; Graphene research and applications
Authors: Wei Xu | Xiuli Wang | Jinhua LIU | Yuanyuan Zhao | Guohui Zhao | Wenzhuo GUO
Source: Mechanika (article, 2022-08-29)
Field: Materials Science — Materials Chemistry

Analysis of the Wall Force on the Bubble Collapse of the Benzamide Based on Molecular Dynamics Simulation The cavitation damage of the pollutant wall caused by shock wave and microjet in the process of bubble collapse has attracted widespread attention from scholars. However, many researches focus on bubble collapse from the macroscopic experimental point of view, the dynamics of which is still not clear. In this paper, it constructs bubbles with different radii, runs different models under different compressive strain rates, takes the pressure on the upper and lower walls of pollutants as the research target, and summarizes the influence of compressive strain rates, initial radius of bubbles and temperatures on the release pressure of bubble collapse on the pollutant wall. The results show that: as the initial radius of bubbles increase, the maximum pressure on the upper and lower walls of benzamide increases first and then decreases. The pressure release rate of bubble increases with the increase of the compressive strain rate. Based on the pressure on the upper and lower wall surfaces of the benzamide, the temperature and initial radius of the bubble have a large influence, and the influence of the compressive strain rate is small. Under the simulation conditions of the paper, when bubble collapse is used to release energy to treat pollutants, the recommended bubble radius is 10-15 Å. The paper not only reveals the influence of the initial radius of the bubble, the compressive strain rate and the temperature on the pressure released by the bubble collapse on the pollutant wall, but also provides theoretical guidance for the application of cavitation. Bubble ; Mechanics ; RADIUS ; Cavitation ; Materials science ; Shock wave ; Strain rate ; Composite material ; Physics Ultrasound and Cavitation Phenomena
Authors: Charles Q. Choi | Peter Fairley | Tekla S. Perry | Prachi Patel
Source: IEEE Spectrum (article, 2022-06-01)
Field: Chemistry — Physical and Theoretical Chemistry

News Presents a collection of articles on current information of interest in the computer industry. Boom ; Scale (ratio) ; Engineering ; Electrical engineering ; Computer science ; Engineering physics ; Aerospace engineering ; Physics ; Environmental engineering History and advancements in chemistry
Authors: Martin Andreas Robert George | Otto Dopfer
Source: Physical Chemistry Chemical Physics (article, 2022-01-01)
Field: Materials Science — Materials Chemistry

Infrared spectra and structures of protonated amantadine isomers: detection of ammonium and open-cage iminium ions The protonated form of amantadine (1-C<sub>10</sub>H<sub>15</sub>NH<sub>2</sub>, Ama), the amino derivative of adamantane (C<sub>10</sub>H<sub>16</sub>, Ada), is a wide-spread antiviral and anti-Parkinsonian drug and plays a key role in many pharmaceutical processes. Recent studies reveal that the adamantyl cage (C<sub>10</sub>H<sub>15</sub>) of Ama can open upon ionization leading to distonic bicyclic iminium isomers, in addition to the canonical nascent Ama<sup>+</sup> isomer. Herein, we study protonation of Ama using infrared photodissociation spectroscopy (IRPD) of Ar-tagged ions and density functional theory calculations to characterize cage and open-cage isomers of AmaH<sup>+</sup> and the influence of the electron-donating NH<sub>2</sub> group on the cage-opening reaction potential. In addition to the canonical ammonium isomer (AmaH<sup>+</sup>(I)) with an intact adamantyl cage, we identify at least one slightly less stable protonated bicyclic iminium ion (AmaH<sup>+</sup>(II)). While the ammonium ion is generated by protonation of the basic NH<sub>2</sub> group, AmaH<sup>+</sup>(II) is formally formed by H addition to a distonic bicyclic iminium ion produced upon ionization of Ama and subsequent cage opening. Iminium ; Protonation ; Chemistry ; Bicyclic molecule ; Photodissociation ; Ion ; Adamantane ; Photochemistry ; Medicinal chemistry ; Infrared spectroscopy ; Computational chemistry ; Stereochemistry ; Organic chemistry Porphyrin and Phthalocyanine Chemistry ; Mass Spectrometry Techniques and Applications ; Electron Spin Resonance Studies
Authors: Fityanul Akhyar | LEDYA NOVAMIZANTI | TITA RIANTIARNI
Source: ELKOMIKA Jurnal Teknik Energi Elektrik Teknik Telekomunikasi & Teknik Elektronika (article, 2022-10-27)
Field: Chemistry — Organic Chemistry

Sistem Inspeksi Cacat pada Permukaan Kayu menggunakan Model Deteksi Obyek YOLOv5 ABSTRAKPermukaan kayu mengalami berbagai serangan serangga dan jamur, sehingga dapat menyebabkan cacat seperti pembusukan pada kayu yang berpengaruh terhadap kualitas dan harga jual kayu tersebut. Pengujian secara lapangan dengan penglihatan manusia menjadi kurang efektif, karena menghasilkan penilaian yang subjektif dan memerlukan waktu yang lama. Penelitian ini mengusulkan sistem deteksi cacat pada permukaan kayu pinus dan kayu karet menggunakan Convolutional Neural Network (CNN) dengan model YOLOv5. Pengujian sistem dilakukan menggunakan beberapa model dari YOLOv5, serta dua teknik image enhancement, yaitu edge filter dan Real ESRGAN. Hasil mAP terbaik sebesar 94,3% dengan kecepatan 125 FPS pada dataset kayu pinus menggunakan model YOLOv5s tanpa penambahan image enhancement. Sedangkan pada dataset kayu karet yang memiliki jenis cacat yang lebih kompleks, hasil mAP terbaik adalah sebesar 94,7% dengan kecepatan 139 FPS menggunakan model YOLOv5s-Transformer dengan penambahan image enhancement Real ESRGAN.Kata kunci: deteksi, kayu, Convolutional Neural Network (CNN), YOLO ABSTRACTWood surafce is subject to various insect and fungal attacks, which can cause defects such as wood rot. This condition affects the quality as well as the selling price of the wood. Field testing with human eyesight becomes less effective because it produces a subjective assessment and time consuming. This study proposes a defect detection system on the surface of pine wood and rubber wood using the Convolutional Neural Network (CNN) with the YOLOv5 model. System testing was carried out using several models from YOLOv5 and two image enhancement techniques, namely edge filter and Real ESRGAN. The best mAP results were 94.3%, with a speed of 125 FPS on the pine wood dataset using the YOLOv5s model without adding image enhancement. While on the rubber wood dataset with more complex defect problem, the best mAP results were 94.7% with a speed of 139 FPS using the YOLOv5s-Transformer model with the addition of image enhancement Real ESRGAN.Keywords: detection, wood, Convolutional Neural Network (CNN), YOLO Mathematics ; Artificial intelligence ; Computer science Wood and Agarwood Research ; Industrial Vision Systems and Defect Detection ; Agricultural and Environmental Management
Authors: Zhihao Zhang | Hongxuan Guo | Bo Liu | Dali Xian | Xuanxuan Liu | Bo Da | Litao Sun
Source: ACS Omega (article, 2022-04-21)
Field: Materials Science — Materials Chemistry

Understanding Complex Electron Radiolysis in Saline Solution by Big Data Analysis In this article, we developed a new method to analyze the complex chemical reactions induced by electron beam radiolysis based on big data analysis. At first, we built an element transport network to show the chemical reactions. Furthermore, the linearity between the species was quantified by Pearson correlation coefficient analysis. Based on the analysis, the mechanism of the high linearity between the special species pairs was interpreted by the element transport roadmap and chemical equations. The time variation of the pH of the solution and bubble formation in the solution were analyzed by simulation and data analysis. The simulation indicates that O<sub>2</sub> and H<sub>2</sub> can easily oversaturate and form bubbles. Finally, the radiolysis of high-energy electrons in pure water was analyzed as a reference for the radiolysis of high-energy electrons in saline solution. This work provides a new method for investigating a high-energy electron radiolysis process and for simplifying a complex chemical reaction based on quantitative analysis of the species variation in the reaction. Radiolysis ; Solvated electron ; Electron ; Chemistry ; Chemical reaction ; Aqueous solution ; Chemical physics ; Analytical Chemistry (journal) ; Atomic physics ; Physical chemistry ; Physics ; Nuclear physics ; Chromatography ; Organic chemistry Machine Learning in Materials Science ; Water Quality Monitoring and Analysis ; Electron and X-Ray Spectroscopy Techniques
Authors: Smadar Kedem | Roni Rene Hassid | Yoav Shamir | Amir Goldbourt
Source: Viruses (article, 2022-06-10)
Field: Chemistry — Spectroscopy

Conformational Changes in Ff Phage Protein gVp upon Complexation with Its Viral Single-Stranded DNA Revealed Using Magic-Angle Spinning Solid-State NMR Gene V protein (gVp) of the bacteriophages of the Ff family is a non-specific single-stranded DNA (ssDNA) binding protein. gVp binds to viral DNA during phage replication inside host <i>Escherichia coli</i> cells, thereby blocking further replication and signaling the assembly of new phage particles. gVp is a dimer in solution and in crystal form. A structural model of the complex between gVp and ssDNA was obtained via docking the free gVp to structures of short ssDNA segments and via the detection of residues involved in DNA binding in solution. Using solid-state NMR, we characterized structural features of the gVp in complex with full-length viral ssDNA. We show that gVp binds ssDNA with an average distance of 5.5 Å between the amino acid residues of the protein and the phosphate backbone of the DNA. Torsion angle predictions and chemical shift perturbations indicate that there were considerable structural changes throughout the protein upon complexation with ssDNA, with the most significant variations occurring at the ssDNA binding loop and the C-terminus. Our data suggests that the structure of gVp in complex with ssDNA differs significantly from the structure of gVp in the free form, presumably to allow for cooperative binding of dimers to form the filamentous phage particle. DNA ; Biology ; Biophysics ; DNA replication ; Escherichia coli ; Bacteriophage ; Dimer ; Crystallography ; Molecular biology ; Biochemistry ; Gene ; Chemistry Advanced NMR Techniques and Applications ; Bacteriophages and microbial interactions ; DNA and Nucleic Acid Chemistry
Authors: Tomoyuki Sasaki | Mami Harada | Moritsugu Sakamoto | Kohei Noda | K. Itoh | Hiroyuki Okamoto | Hiroshi Ono
Source: IEEE photonics journal (article, 2022-07-14)
Field: Materials Science — Electronic, Optical and Magnetic Materials

Highly Birefringent Terahertz Metasurfaces Based on a Liquid-Crystal-Embedded Metal Mesh Here, we report a metasurface for polarization converters in the terahertz (THz) spectral range. The THz metasurface consists of a metal mesh with subwavelength isotropic apertures and a nematic liquid crystal (LC) that is a uniaxially anisotropic dielectric medium. The LC is embedded and aligned homogeneously in the apertures. We calculated the complex transmittance and complex reflectance of the LC-embedded metal mesh (LC metasurface) for the eigen-polarization states using the finite-difference time-domain method, and we then investigated the effective electromagnetic parameters. The LC metasurface exhibits birefringence of approximately 1, which is one order of magnitude larger than that of the LC, in the transmission band. We also investigated the relationship between the geometrical parameters of the LC metasurface and transmissive retardation. These results demonstrate that the LC metasurface is useful for transmissive polarization converters in the THz spectral range. Terahertz radiation ; Liquid crystal ; Materials science ; Birefringence ; Optics ; Polarization (electrochemistry) ; Optoelectronics ; Transmittance ; Anisotropy ; Isotropy ; Finite-difference time-domain method ; Photonic crystal ; Physics Metamaterials and Metasurfaces Applications ; Advanced Antenna and Metasurface Technologies ; Radio Wave Propagation Studies
Authors: A. Jakubus
Source: Archives of Foundry Engineering (article, 2022-05-16)
Field: Materials Science — Materials Chemistry

Initial Analysis of the Surface Layer of AVGI Cast Iron Subject to Abrasion The article presents the results of research on the abrasion resistance of cast iron with vermicular graphite in the as-cast state and after austempering (the latter material is referred to as AVGI – Austempered Vermicular Graphite Iron). Austenitization was carried out at the temperature values of either 900°C or 960°C, and austempering at the temperature values of either 290°C and or 390°C. Both the austenitization and the austempering time was equal to 90 minutes. The change of the pearlitic-ferritic matrix to the ausferritic one resulted in an increase in mechanical properties. Abrasion tests were conducted by means of the T-01M pin-on-disc tribometer. The counter-sample (i.e. the disc) was made of the JT6500 friction material. Each sample was subject to abrasion over a sliding distance of 4000 m. The weight losses of both samples and counter-samples were determined by the gravimetric method. It was found that the vermicular cast iron austenitized at 900°C and austempered at 290°C was characterized by the lowest wear among the evaluated cast iron types. The geometric structure of the surface layer after the dry friction test exhibited irregular noticeable grooves, distinct oriented abrasion traces, plastic flow of the material, microcracks, and pits generated by tearing out the abraded material. The largest surface roughness was found for the AVGI cast iron heat-treated according to the variant 3 (Tγ =900 ºC; Tpi = 390°C), while the smallest one occurred in AVGI cast iron subject to either the variant 2 (Tγ =960 ºC; Tpi = 290°C) or the variant 4 (Tγ =900 ºC; Tpi = 290°C) of heat treatment and was equal to either 2.5 μm or 2.66 μm, respectively. It can be seen that the surface roughness decreases with the decrease in the austempering temperature. Cast iron ; Materials science ; Abrasion (mechanical) ; Layer (electronics) ; Metallurgy ; Surface layer ; Surface (topology) ; Subject (documents) ; Composite material ; Forensic engineering ; Engineering ; Geometry ; Computer science Metal Alloys Wear and Properties ; Advanced Surface Polishing Techniques ; Metallurgy and Material Forming