jablonkagroup/rise_ai_scientists huggingface dataset:
Authors: Dongxia Liang | Qiaoyi Zhou | Caijin Ling | Liyang Gao | Xiaoting Mu | Zhencheng Liao
Source: Journal of Chemometrics (article, 2023-04-12)
Field: Chemistry — Analytical Chemistry

Research progress on the application of hyperspectral imaging techniques in tea science Abstract Hyperspectral imaging technology combines two‐dimensional imaging and spectral technology, which can simultaneously obtain spatial and spectral information of the object to be measured and is an advanced technical method. With the development of science and technology, the detection of tea has also been continuously improved, and it has developed in the direction of being nondestructive, fast, real‐time, and accurate. In this paper, the principle of hyperspectral imaging technology is introduced, and according to research on hyperspectral imaging technology in the nondestructive rapid detection of tea in the past 5 years, the application of hyperspectral imaging technology in the detection of tea biochemical components, accurate classification, determination of mildew degree, and stress monitoring and the application progress in planting production management are analyzed. Additionally, the main challenges existing in the current research are analyzed, and future application prospects are proposed to provide a reference for the application and promotion of hyperspectral imaging technology in the actual production of tea. Hyperspectral imaging ; Imaging technology ; Full spectral imaging ; Computer science ; Remote sensing ; Spectral imaging ; Chemical imaging ; Artificial intelligence ; Geology Spectroscopy and Chemometric Analyses ; Remote Sensing and Land Use ; Remote-Sensing Image Classification
Authors: Niraj R. Mehta | Yifan Meng | Richard N. Zare | Rina Kamenetsky | Elizabeth S. Sattely
Source: bioRxiv (Cold Spring Harbor Laboratory) (preprint, 2023-05-12)
Field: Chemistry — Organic Chemistry

A developmental gradient reveals biosynthetic pathways to eukaryotic toxins in monocot geophytes Numerous eukaryotic toxins that accumulate in geophytic plants are valuable in the clinic, yet their biosynthetic pathways have remained elusive. A lead example is the >150 Amaryllidaceae alkaloids (AmAs) including galantamine, an FDA-approved treatment for Alzheimer's disease. We show that while AmAs accumulate to high levels in many tissues in daffodils, biosynthesis is localized to nascent, growing tissue at the base of leaves. A similar trend is found for the production of steroidal alkaloids (e.g. cyclopamine) in corn lily. This model of active biosynthesis enabled elucidation of a complete set of biosynthetic genes for the production of AmAs. Taken together, our work sheds light on the developmental and enzymatic logic of diverse alkaloid biosynthesis in daffodil. More broadly, it suggests a paradigm for biosynthesis regulation in monocot geophytes where plants are protected from herbivory through active charging of newly formed cells with eukaryotic toxins that persist as aboveground tissue develops. Biology ; Evolutionary biology ; Botany Chemical synthesis and alkaloids ; Plant Parasitism and Resistance ; Alkaloids: synthesis and pharmacology
Authors: Shehu Aminu Yamusa | A. Shaari | Ibrahim Isah | Basima Farzan | Magaji Ismail | S.T. Ahams | Yahaya Saadu Itas
Source: Physics Access (article, 2023-01-01)
Field: Materials Science — Materials Chemistry

First-principles Study on the Structural, Electronic, and Elastic Properties of Transition Metal Dichalcogenides In this paper, the structural, electronic, and elastic properties of molybdenum disulfide (MoS2) in hexagonal and trigonal phases were investigated using first-principles calculations based on density functional theory (DFT) as implemented in the Quantum ESPRESSO package. Our findings from the structural and electronic properties of MoS2 show that bulk hexagonal and trigonal MoS2 phases have a calculated bandgap of 1.37 and 1.56 eV respectively, which is in good agreement with available theoretical and experimental results. The elastic properties show that both space groups of MoS2 are brittle at zero pressure and they also agree with Born's mechanical stability condition. The overall results place our new optimized MoS2 as a potential candidate for optoelectronic application. Density functional theory ; Molybdenum disulfide ; Structural stability ; Materials science ; Transition metal ; Electronic structure ; Trigonal crystal system ; Trigonal prismatic molecular geometry ; Condensed matter physics ; Hexagonal crystal system ; Band gap ; Electronic band structure ; Molybdenum ; Computational chemistry ; Crystallography ; Crystal structure ; Chemistry ; Composite material ; Structural engineering ; Optoelectronics ; Metallurgy ; Physics 2D Materials and Applications ; Heusler alloys: electronic and magnetic properties ; Boron and Carbon Nanomaterials Research
Authors: Sayeed Rushd | Hicham Ferroudji | Hazzaz Yousuf | T. W. Walker | Avijit Basu | Tushar Kanti Sen
Source: The Canadian Journal of Chemical Engineering (review, 2023-06-30)
Field: Chemistry — Analytical Chemistry

Applications of drag reducers for the pipeline transportation of heavy crude oils: A critical review and future research directions Abstract The long‐distance pipeline transportation of heavy crudes demands optimal pumping procedures to abate overhead expenditures in the midstream phase. This can be facilitated by reducing both the oil viscosity and the frictional losses induced by the turbulent flow zone. The dualistic approach of reducing both viscosity and drag requires the optimization of several parameters such as concentrations and types of diluents and additives. This manuscript critically reviews various technologies being undertaken to facilitate the pipeline transportation of heavy crude oils by highlighting the technique of dilution coupled with the addition of drag reducing agents (DRA). DRA such as surfactants, nanoparticles, bio‐additives, polymers, and fibres are blended with the diluted crudes to suppress the proliferation of turbulent eddies which in turn assist in pumping the oil at a higher flow rate under constant pressure conditions. Several investigations have reported that drag reduction is significantly enhanced by varying the molecular structure of the DRA. In addition, an optimum flow rate coupled with a specific surfactant concentration at an ideal temperature can significantly reduce head losses and pumping expenditures. Further research is imperative to study the effect of the polymer structure with respect to the induced shear degradation and dissolution behavior of the crude. Drag ; Petroleum engineering ; Viscosity ; Materials science ; Shear rate ; Pipeline transport ; Turbulence ; Environmental science ; Chemical engineering ; Chemistry ; Process engineering ; Mechanics ; Environmental engineering ; Engineering ; Composite material ; Physics Petroleum Processing and Analysis ; Enhanced Oil Recovery Techniques ; Rheology and Fluid Dynamics Studies
Authors: Panshak Dakup | Song Feng | Tujin Shi | Jon Jacobs | H Wiley | Weijun Qian
Source: Molecules (review, 2023-01-23)
Field: Chemistry — Spectroscopy

Targeted Quantification of Protein Phosphorylation and Its Contributions towards Mathematical Modeling of Signaling Pathways Post-translational modifications (PTMs) are key regulatory mechanisms that can control protein function. Of these, phosphorylation is the most common and widely studied. Because of its importance in regulating cell signaling, precise and accurate measurements of protein phosphorylation across wide dynamic ranges are crucial to understanding how signaling pathways function. Although immunological assays are commonly used to detect phosphoproteins, their lack of sensitivity, specificity, and selectivity often make them unreliable for quantitative measurements of complex biological samples. Recent advances in Mass Spectrometry (MS)-based targeted proteomics have made it a more useful approach than immunoassays for studying the dynamics of protein phosphorylation. Selected reaction monitoring (SRM)-also known as multiple reaction monitoring (MRM)-and parallel reaction monitoring (PRM) can quantify relative and absolute abundances of protein phosphorylation in multiplexed fashions targeting specific pathways. In addition, the refinement of these tools by enrichment and fractionation strategies has improved measurement of phosphorylation of low-abundance proteins. The quantitative data generated are particularly useful for building and parameterizing mathematical models of complex phospho-signaling pathways. Potentially, these models can provide a framework for linking analytical measurements of clinical samples to better diagnosis and treatment of disease. Phosphorylation ; Proteomics ; Protein phosphorylation ; Computational biology ; Quantitative proteomics ; Signal transduction ; Posttranslational modification ; Protein function ; Function (biology) ; Biology ; Phosphoproteomics ; Chemistry ; Cell biology ; Biochemistry ; Protein kinase A ; Gene Advanced Proteomics Techniques and Applications ; Mass Spectrometry Techniques and Applications ; Protein Kinase Regulation and GTPase Signaling
Authors: Ke Qian | Limei Yin | Heera Jayan | Hesham R. El‐Seedi | Paula L. Gómez | Stella M. Alzamora | Xiaobo Zou | Zhiming Guo
Source: Molecules (article, 2023-07-08)
Field: Chemistry — Analytical Chemistry

Determination of Dicofol in Tea Using Surface-Enhanced Raman Spectroscopy Coupled Chemometrics Dicofol is a highly toxic residual pesticide in tea, which seriously endangers human health. A method for detecting dicofol in tea by combining stoichiometry with surface-enhanced Raman spectroscopy (SERS) technology was proposed in this study. AuNPs were prepared, and silver shells were grown on the surface of AuNPs to obtain core-shell Au@AgNPs. Then, the core-shell Au@AgNPs were attached to the surface of a PDMS membrane by physical deposition to obtain a Au@AgNPs/PDMS substrate. The limit of detection (LOD) of this substrate for 4-ATP is as low as 0.28 × 10<sup>-11</sup> mol/L, and the LOD of dicofol in tea is 0.32 ng/kg, showing high sensitivity. By comparing the modeling effects of preprocessing and variable selection algorithms, it is concluded that the modeling effect of Savitzky-Golay combined with competitive adaptive reweighted sampling-partial least squares regression is the best (Rp = 0.9964, RPD = 10.6145). SERS technology combined with stoichiometry is expected to rapidly detect dicofol in tea without labels. Chemometrics ; Raman spectroscopy ; Surface-enhanced Raman spectroscopy ; Analytical Chemistry (journal) ; Chemistry ; Spectroscopy ; Chromatography ; Raman scattering ; Optics ; Physics Spectroscopy and Chemometric Analyses ; Spectroscopy Techniques in Biomedical and Chemical Research ; Gold and Silver Nanoparticles Synthesis and Applications
Authors: Liu Li | Hanhan Zhang | Lin Wu | Shangfeng Gu | Jing Xu | Bing Jia | Zhenfeng Ye | Wei Heng | Xiu Jin
Source: Food Chemistry X (article, 2023-09-05)
Field: Chemistry — Analytical Chemistry

An early asymptomatic diagnosis method for cork spot disorder in ‘Akizuki’ pear (Pyrus pyrifolia Nakai) using micro near infrared spectroscopy The early symptoms of cork spot disorder in 'Akizuki' pear (<i>Pyrus pyrifolia</i> Nakai) are challenging to distinguish from those in healthy fruits, hindering early identification in production. In this study, samples of cork-browned 'Akizuki' pears, asymptomatic fruits and healthy fruits were examined to determine the content of relevant mineral elements. A micro near-infrared spectrometer collected spectral information, and various pretreatment methods were applied to the near-infrared spectral data. Support vector machine (SVM) modelling using the original data achieved the highest overall recognition accuracy of 84.65% and an F1 value of 84.06%. For identifying fruits without cork spot disease, Autokeras modelled data processed with the SG method, achieving the best accuracy of 90%. These findings establish a reliable basis for the early identification and diagnosis of cork spot disorder in 'Akizuki' pear, enhancing pear production management. PEAR ; Cork ; Horticulture ; Wine ; Chemistry ; Botany ; Food science ; Biology Spectroscopy and Chemometric Analyses ; Postharvest Quality and Shelf Life Management ; Pesticide Residue Analysis and Safety
Authors: James A. King | Xin Zhang | Michael E. Ries
Source: Materials (review, 2023-05-18)
Field: Materials Science — Biomaterials

The Formation of All-Silk Composites and Time–Temperature Superposition Extensive studies have been conducted on utilising natural fibres as reinforcement in composite production. All-polymer composites have attracted much attention because of their high strength, enhanced interfacial bonding and recyclability. Silks, as a group of natural animal fibres, possess superior properties, including biocompatibility, tunability and biodegradability. However, few review articles are found on all-silk composites, and they often lack comments on the tailoring of properties through controlling the volume fraction of the matrix. To better understand the fundamental basis of the formation of silk-based composites, this review will discuss the structure and properties of silk-based composites with a focus on employing the time-temperature superposition principle to reveal the corresponding kinetic requirements of the formation process. Additionally, a variety of applications derived from silk-based composites will be explored. The benefits and constraints of each application will be presented and discussed. This review paper will provide a useful overview of research on silk-based biomaterials. SILK ; Materials science ; Composite material ; Biocompatibility ; Composite number ; Volume fraction ; Superposition principle ; Polymer ; Time–temperature superposition ; Mathematics Silk-based biomaterials and applications ; Silkworms and Sericulture Research
Authors: Fei Xu | Lu Cai | Daniele Salvato | Fidelma Dilemma | Luca Capriotti | Tiankai Yao
Source: Scientific Reports (article, 2023-06-30)
Field: Materials Science — Materials Chemistry

Advanced characterization-informed machine learning framework and quantitative insight to irradiated annular U-10Zr metallic fuels U-10Zr Metal fuel is a promising nuclear fuel candidate for next-generation sodium-cooled fast spectrum reactors. Since the Experimental Breeder Reactor-II in the late 1960s, researchers accumulated a considerable amount of experience and knowledge on fuel performance at the engineering scale. However, a mechanistic understanding of fuel microstructure evolution and property degradation during in-reactor irradiation is still missing due to a lack of appropriate tools for rapid fuel microstructure assessment and property prediction based on post irradiation examination. This paper proposed a machine learning enabled workflow, coupled with domain knowledge and large dataset collected from advanced post-irradiation examination microscopies, to provide rapid and quantified assessments of the microstructure in two reactor irradiated prototypical annular metal fuels. Specifically, this paper revealed the distribution of Zr-bearing secondary phases and constitutional redistribution across different radial locations. Additionally, the ratios of seven different microstructures at various locations along the temperature gradient were quantified. Moreover, the distributions of fission gas pores on two types of U-10Zr annular fuels were quantitatively compared. Nuclear engineering ; Irradiation ; Microstructure ; Materials science ; Workflow ; Nuclear fuel ; Computer science ; Fission ; Research reactor ; Mechanical engineering ; Process engineering ; Composite material ; Nuclear physics ; Physics ; Engineering ; Database Nuclear Materials and Properties ; Nuclear reactor physics and engineering ; Radioactive element chemistry and processing
Authors: Jiang‐Jiang Ma | Xue-Fen Han | Xiao-Xiao Cai | Ruizhi Qiu | Olle Eriksson | Ping Zhang | Bao‐Tian Wang
Source: Materials (article, 2023-03-26)
Field: Materials Science — Materials Chemistry

High-Temperature Mechanical and Dynamical Properties of γ-(U,Zr) Alloys High-temperature body-centered cubic (BCC) γ-U is effectively stablized by γ-(U,Zr) alloys that also make it feasible to use it as a nuclear fuel. However, relatively little research has focused on γ-(U,Zr) alloys due to their instability at room temperature. The effect of Zr composition on its mechanical properties is not clear yet. Herein, we perform molecular dynamics simulations to investigate the mechanical and dynamical stabilities of γ-(U,Zr) alloys under high temperatures, and we calculate the corresponding lattice constants, various elastic moduli, Vickers hardness, Debye temperature, and dynamical structure factor. The results showed that γ-U, β-Zr, and γ-(U,Zr) are all mechanically and dynamically stable at 1200 K, which is in good agreement with the previously reported high-temperature phase diagram of U-Zr alloys. We found that the alloying treatment on γ-U with Zr can effectively improve its mechanical strength and melting points, such as Vickers hardness and Debye temperature, making it more suitable for nuclear reactors. Furthermore, the Zr concentrations in γ-(U,Zr) alloys have an excellent effect on these properties. In addition, the dynamical structure factor reveals that γ-U shows different structural features after alloying with Zr. The present simulation data and insights could be significant for understanding the structures and properties of UZr alloy under high temperatures. Materials science ; Alloy ; Vickers hardness test ; Debye model ; Zirconium alloy ; Lattice constant ; Thermodynamics ; Phase diagram ; Melting temperature ; Structural material ; Superalloy ; Molecular dynamics ; Phase (matter) ; Metallurgy ; Microstructure ; Composite material ; Computational chemistry ; Diffraction ; Chemistry Nuclear Materials and Properties ; Fusion materials and technologies ; High Temperature Alloys and Creep
Authors: Bo Yu | Ruiping Shi | Chunlai Liu | Zelong Liu | Peihang Shen | Jianglei Hu | Fengwei Shi
Source: Heliyon (article, 2023-02-13)
Field: Materials Science — Materials Chemistry

pH-responsive gelatin polymer-coated silica-based mesoporous composites for the sustained-release of indomethacin This paper prepared drug-loaded mesoporous silica composites with a pH-responsive type. These composites were prepared by using three-dimensional caged silica (SBA-16) as the carrier, 3-aminopropyl trimethoxysilane (APTMS) as the silane coupling agent, and indomethacin (IMC) as the loaded drug, respectively. The drug-loaded precursor NH<sub>2</sub>-SBA-16@IMC was prepared by solution diffusion adsorption. Finally, the pH-responsive drug-loaded composites NH<sub>2</sub>-SBA-16@IMC@GA were synthesized by wrapping the NH<sub>2</sub>-SBA-16@IMC with a condensation polymer of gelatin and glutaraldehyde. The composition and structure of the drug-loaded composites were characterized by FT-IR, XRD, TG, SEM, TEM, and N<sub>2</sub> adsorption-desorption. The in vitro simulated release performance of the drug-loaded composites was investigated at 37 °C under three pH conditions. The results show that the NH<sub>2</sub>-SBA-16@IMC@GA can be released in response to specific pH environment, which can effectively control the release speed of the indomethacin. Glutaraldehyde ; Gelatin ; Materials science ; Mesoporous material ; Adsorption ; Mesoporous silica ; Polymer ; Composite material ; Chemical engineering ; Controlled release ; Silane ; Desorption ; Nuclear chemistry ; Chemistry ; Organic chemistry ; Catalysis ; Nanotechnology Mesoporous Materials and Catalysis ; Layered Double Hydroxides Synthesis and Applications ; Nanoparticle-Based Drug Delivery
Authors: Rupanjali Prasad | Steven H. Crouse | Ronald W. Rousseau | Martha A. Grover
Source: Industrial & Engineering Chemistry Research (article, 2023-09-21)
Field: Chemistry — Analytical Chemistry

Quantifying Dense Multicomponent Slurries with In-Line ATR-FTIR and Raman Spectroscopies: A Hanford Case Study The multiphase nature of slurries can make them difficult to process and monitor in real time. For example, the nuclear waste slurries present at the Hanford site in Washington State are multicomponent, multiphase, and inhomogeneous. Current analytical techniques for analyzing radioactive waste at Hanford rely on laboratory results from an on-site analytical laboratory, which can delay processing speed and create exposure risks for workers. However, in-line probes can provide an alternative route to collect the necessary composition information. In the present work, Raman spectroscopy and attenuated total reflectance-Fourier transform infrared (ATR-FTIR) spectroscopy are tested on simulants of nuclear waste slurries containing up to 23.2 wt % solids. We observe ATR-FTIR spectroscopy to be effective in measuring the solution phase of the studied slurry systems (3.52% mean percent error), while Raman spectroscopy provides information about the suspended solids in the slurry system (18.21% mean percent error). In-line measurement of multicomponent solids typical of nuclear waste processing has been previously unreported. The composition of both the solution and solid phases is vital in ensuring stable glass formulation and effective disposal of nuclear waste at Hanford. Raman and ATR-FTIR spectroscopies can provide a safer and faster alternative for acquiring compositional information on nuclear waste slurries. Slurry ; Hanford Site ; Fourier transform infrared spectroscopy ; Raman spectroscopy ; Attenuated total reflection ; Radioactive waste ; Savannah River Site ; Materials science ; Spectroscopy ; Environmental science ; Chemistry ; Chemical engineering ; Waste management ; Analytical Chemistry (journal) ; Nuclear chemistry ; Environmental chemistry ; Physics ; Optics ; Engineering ; Composite material Spectroscopy and Chemometric Analyses ; Mineral Processing and Grinding ; Spectroscopy Techniques in Biomedical and Chemical Research
Authors: Clément Vignac | Nagham Osman | Laura Toni | Pascal Frossard
Source: arXiv (Cornell University) (preprint, 2023-02-17)
Field: Materials Science — Materials Chemistry

MiDi: Mixed Graph and 3D Denoising Diffusion for Molecule Generation This work introduces MiDi, a novel diffusion model for jointly generating molecular graphs and their corresponding 3D arrangement of atoms. Unlike existing methods that rely on predefined rules to determine molecular bonds based on the 3D conformation, MiDi offers an end-to-end differentiable approach that streamlines the molecule generation process. Our experimental results demonstrate the effectiveness of this approach. On the challenging GEOM-DRUGS dataset, MiDi generates 92% of stable molecules, against 6% for the previous EDM model that uses interatomic distances for bond prediction, and 40% using EDM followed by an algorithm that directly optimize bond orders for validity. Our code is available at github.com/cvignac/MiDi. MIDI ; Differentiable function ; Computer science ; Streamlines, streaklines, and pathlines ; Algorithm ; Graph ; Computational science ; Theoretical computer science ; Mathematics ; Physics ; Mechanics ; Pure mathematics Machine Learning in Materials Science ; Computational Drug Discovery Methods ; Protein Structure and Dynamics