jablonkagroup/rise_ai_scientists huggingface dataset:
Authors: G.D.T.M. Jayasinghe | Antonio Moreda–Piñeiro
Source: Separations (review, 2021-07-06)
Field: Chemistry — Analytical Chemistry

Molecularly Imprinted Polymers for Dispersive (Micro)Solid Phase Extraction: A Review The review describes the development of batch solid phase extraction procedures based on dispersive (micro)solid phase extraction with molecularly imprinted polymers (MIPs) and magnetic MIPs (MMIPs). Advantages and disadvantages of the various MIPs for dispersive solid phase extraction and dispersive (micro)solid phase extraction are discussed. In addition, an effort has also been made to condense the information regarding MMIPs since there are a great variety of supports (magnetite and magnetite composites with carbon nanotubes, graphene oxide, or organic metal framework) and magnetite surface functionalization mechanisms for enhancing MIP synthesis, including reversible addition-fragmentation chain-transfer (RAFT) polymerization. Finally, drawbacks and future prospects for improving molecularly imprinted (micro)solid phase extraction (MIMSPE) are also appraised. Molecularly imprinted polymer ; Solid phase extraction ; Materials science ; Magnetite ; Extraction (chemistry) ; Polymer ; Surface modification ; Chain transfer ; Polymerization ; Nanotechnology ; Chemical engineering ; Chromatography ; Radical polymerization ; Chemistry ; Organic chemistry ; Composite material ; Catalysis ; Metallurgy Analytical chemistry methods development ; Radioactive element chemistry and processing ; Extraction and Separation Processes
Authors: Kushal Ramakrishna | Attila Cangi | Tobias Dornheim | Andrew Baczewski | Jan Vorberger
Source: Physical review. B./Physical review. B (article, 2021-03-08)
Field: Materials Science — Surfaces, Coatings and Films

First-principles modeling of plasmons in aluminum under ambient and extreme conditions The theoretical understanding of plasmon behavior is crucial for an accurate interpretation of inelastic scattering diagnostics in many experiments. We highlight the utility of linear response time-dependent density functional theory (LR-TDDFT) as a first-principles framework for consistently modeling plasmon properties. We provide a comprehensive analysis of plasmons in aluminum from ambient to warm dense matter conditions and assess typical properties such as the dynamical structure factor, the plasmon dispersion, and the plasmon lifetime. We compare our results with scattering measurements and with other TDDFT results as well as models such as the random phase approximation, the Mermin approach, and the dielectric function obtained using static local field corrections of the uniform electron gas parametrized from path-integral Monte Carlo simulations. We conclude that results for the plasmon dispersion and lifetime are inconsistent between experiment and theories and that the common practice of extracting and studying plasmon dispersion relations is an insufficient procedure to capture the complicated physics contained in the dynamic structure factor in its full breadth. Plasmon ; Time-dependent density functional theory ; Random phase approximation ; Physics ; Statistical physics ; Monte Carlo method ; Scattering ; Computational physics ; Dispersion (optics) ; Structure factor ; Density functional theory ; Condensed matter physics ; Optics ; Quantum mechanics ; Mathematics ; Statistics Electron and X-Ray Spectroscopy Techniques ; Semiconductor materials and devices ; Surface and Thin Film Phenomena
Authors: Araz Soltani Nazarloo | Vali Rasooli Sharabiani | Yousef Abbaspour‐Gilandeh | Ebrahim Taghinezhad | Mariusz Szymanek
Source: Sensors (article, 2021-04-26)
Field: Chemistry — Analytical Chemistry

Evaluation of Different Models for Non-Destructive Detection of Tomato Pesticide Residues Based on Near-Infrared Spectroscopy In this study, the possibility of non-destructive detection of tomato pesticide residues was investigated using Vis/NIRS and prediction models such as PLSR and ANN. First, Vis/NIR spectral data from 180 samples of non-pesticide tomatoes (used as a control treatment) and samples impregnated with pesticide with a concentration of 2 L per 1000 L between 350-1100 nm were recorded by a spectroradiometer. Then, they were divided into two parts: Calibration data (70%) and prediction data (30%). Next, the prediction performance of PLSR and ANN models after processing was compared with 10 spectral preprocessing methods. Spectral data obtained from spectroscopy were used as input and pesticide values obtained by gas chromatography method were used as output data. Data dimension reduction methods (principal component analysis (PCA), Random frog (RF), and Successive prediction algorithm (SPA)) were used to select the number of main variables. According to the values obtained for root-mean-square error (RMSE) and correlation coefficient (R) of the calibration and prediction data, it was found that the combined model SPA-ANN has the best performance (RC = 0.988, RP = 0.982, RMSEC = 0.141, RMSEP = 0.166). The investigational consequences obtained can be a reference for the development of internal content of agricultural products, based on NIR spectroscopy. Principal component analysis ; Calibration ; Chemometrics ; Partial least squares regression ; Mean squared error ; Correlation coefficient ; Coefficient of determination ; Near-infrared spectroscopy ; Spectroradiometer ; Mathematics ; Pesticide residue ; Spectroscopy ; Analytical Chemistry (journal) ; Biological system ; Statistics ; Chemistry ; Pesticide ; Chromatography ; Physics ; Agronomy Spectroscopy and Chemometric Analyses ; Pesticide Residue Analysis and Safety ; Water Quality Monitoring and Analysis
Authors: Muhammad Hilal Kabir | Mahamed Lamine Guindo | Rongqin Chen | Fei Liu
Source: Foods (article, 2021-11-11)
Field: Chemistry — Analytical Chemistry

Geographic Origin Discrimination of Millet Using Vis-NIR Spectroscopy Combined with Machine Learning Techniques Millet is a primary food for people living in the dry and semi-dry regions and is dispersed within most parts of Europe, Africa, and Asian countries. As part of the European Union (EU) efforts to establish food originality, there is a global need to create Protected Geographical Indication (PGI) and Protected Designation of Origin (PDO) of crops and agricultural products to ensure the integrity of the food supply. In the present work, Visible and Near-Infrared Spectroscopy (Vis-NIR) combined with machine learning techniques was used to discriminate 16 millet varieties (<i>n</i> = 480) originating from various regions of China. Five different machine learning algorithms, namely, K-nearest neighbor (K-NN), Linear discriminant analysis (LDA), Logistic regression (LR), Random Forest (RF), and Support vector machine (SVM), were used to train the NIR spectra of these millet samples and to assess their discrimination performance. Visible cluster trends were obtained from the Principal Component Analysis (PCA) of the spectral data. Cross-validation was used to optimize the performance of the models. Overall, the F-Score values were as follows: SVM with 99.5%, accompanied by RF with 99.5%, LDA with 99.5%, K-NN with 99.1%, and LR with 98.8%. Both the linear and non-linear algorithms yielded positive results, but the non-linear models appear slightly better. The study revealed that applying Vis-NIR spectroscopy assisted by machine learning technique can be an essential tool for tracing the origins of millet, contributing to a safe authentication method in a quick, relatively cheap, and non-destructive way. Linear discriminant analysis ; Support vector machine ; Artificial intelligence ; Random forest ; Principal component analysis ; Machine learning ; European union ; Pattern recognition (psychology) ; Mathematics ; Computer science Spectroscopy and Chemometric Analyses ; Spectroscopy Techniques in Biomedical and Chemical Research ; GABA and Rice Research
Authors: Philipp E. Geyer | Sebastian Porsdam Mann | Peter V. Treit | Matthias Mann
Source: Molecular & Cellular Proteomics (article, 2021-01-01)
Field: Chemistry — Spectroscopy

Plasma Proteomes Can Be Reidentifiable and Potentially Contain Personally Sensitive and Incidental Findings The goal of clinical proteomics is to identify, quantify, and characterize proteins in body fluids or tissue to assist diagnosis, prognosis, and treatment of patients. In this way, it is similar to more mature omics technologies, such as genomics, that are increasingly applied in biomedicine. We argue that, similar to those fields, proteomics also faces ethical issues related to the kinds of information that is inherently obtained through sample measurement, although their acquisition was not the primary purpose. Specifically, we demonstrate the potential to identify individuals both by their characteristic, individual-specific protein levels and by variant peptides reporting on coding single nucleotide polymorphisms. Furthermore, it is in the nature of blood plasma proteomics profiling that it broadly reports on the health status of an individual-beyond the disease under investigation. Finally, we show that private and potentially sensitive information, such as ethnicity and pregnancy status, can increasingly be derived from proteomics data. Although this is potentially valuable not only to the individual, but also for biomedical research, it raises ethical questions similar to the incidental findings obtained through other omics technologies. We here introduce the necessity of-and argue for the desirability for-ethical and human-rights-related issues to be discussed within the proteomics community. Those thoughts are more fully developed in our accompanying manuscript. Appreciation and discussion of ethical aspects of proteomic research will allow for deeper, better-informed, more diverse, and, most importantly, wiser guidelines for clinical proteomics. Proteome ; Computational biology ; Chemistry ; Biology ; Biochemistry Advanced Proteomics Techniques and Applications ; Machine Learning in Bioinformatics ; vaccines and immunoinformatics approaches
Authors: Anand V. Sastry | Alyssa Hu | David Heckmann | Saugat Poudel | Erol Kavvas | Bernhard Ø. Palsson
Source: PLoS Computational Biology (article, 2021-02-02)
Field: Chemistry — Electrochemistry

Independent component analysis recovers consistent regulatory signals from disparate datasets The availability of bacterial transcriptomes has dramatically increased in recent years. This data deluge could result in detailed inference of underlying regulatory networks, but the diversity of experimental platforms and protocols introduces critical biases that could hinder scalable analysis of existing data. Here, we show that the underlying structure of the E . coli transcriptome, as determined by Independent Component Analysis (ICA), is conserved across multiple independent datasets, including both RNA-seq and microarray datasets. We subsequently combined five transcriptomics datasets into a large compendium containing over 800 expression profiles and discovered that its underlying ICA-based structure was still comparable to that of the individual datasets. With this understanding, we expanded our analysis to over 3,000 E . coli expression profiles and predicted three high-impact regulons that respond to oxidative stress, anaerobiosis, and antibiotic treatment. ICA thus enables deep analysis of disparate data to uncover new insights that were not visible in the individual datasets. Component (thermodynamics) ; Independent component analysis ; Computational biology ; Computer science ; Biological system ; Biology ; Artificial intelligence ; Physics Electrochemical Analysis and Applications ; Computational Drug Discovery Methods ; Gene Regulatory Network Analysis
Authors: Bayan Khalaf | Othman Hamed | Shehdeh Jodeh | Roland Bol | Ghadir Hanbali | Zaki Safi | Omar Dagdag | Авни Бериша | Subhi Samhan
Source: International Journal of Molecular Sciences (article, 2021-06-04)
Field: Chemistry — Organic Chemistry

Cellulose-Based Hectocycle Nanopolymers: Synthesis, Molecular Docking and Adsorption of Difenoconazole from Aqueous Medium The goal of this work was to develop polymer-based heterocycle for water purification from toxic pesticides such as difenoconazole. The polymer chosen for this purpose was cellulose nanocrystalline (CNC); two cellulose based heterocycles were prepared by crosslinking with 2,6-pyridine dicarbonyl dichloride (Cell-X), and derivatizing with 2-furan carbonyl chloride (Cell-D). The synthesized cellulose-based heterocycles were characterized by SEM, proton NMR, TGA and FT-IR spectroscopy. To optimize adsorption conditions, the effect of various variable such as time, adsorbent dose, pH, temperature, and difenoconazole initial concentration were evaluated. Results showed that, the maximum difenoconazole removal percentage was about 94.7%, and 96.6% for Cell-X and Cell-D, respectively. Kinetic and thermodynamic studies on the adsorption process showed that the adsorption of difenoconazole by the two polymers is a pseudo-second order and follows the Langmuir isotherm model. The obtained values of ∆G ° and ∆H suggest that the adsorption process is spontaneous at room temperature. The results showed that Cell-X could be a promising adsorbent on a commercial scale for difenoconazole. The several adsorption sites present in Cell-X in addition to the semi crown ether structure explains the high efficiency it has for difenoconazole, and could be used for other toxic pesticides. Monte Carlo (MC) and Molecular Dynamic (MD) simulation were performed on a model of Cell-X and difenoconazole, and the results showed strong interaction. Adsorption ; Chemistry ; Cellulose ; Aqueous solution ; Langmuir adsorption model ; Polymer ; Solvent ; Nuclear chemistry ; Organic chemistry Nanomaterials for catalytic reactions ; Adsorption and biosorption for pollutant removal ; Advanced Cellulose Research Studies
Authors: Kioumars Poorhaydari
Source: Journal of Materials Engineering and Performance (article, 2021-08-09)
Field: Materials Science — Metals and Alloys

A Comprehensive Examination of High-Temperature Hydrogen Attack—A Review of over a Century of Investigations Subject (documents) ; Forensic engineering ; Engineering ethics ; History ; Computer science ; Engineering ; Library science Hydrogen embrittlement and corrosion behaviors in metals ; High Temperature Alloys and Creep ; Material Properties and Failure Mechanisms
Authors: Chaodan Luo | Jingwen Ai | Erfang Ren | Jianqiang Li | Chun-Mei Feng | Xinrong Li | Xiaojie Luo
Source: Experimental and Therapeutic Medicine (review, 2021-09-20)
Field: Chemistry — Organic Chemistry

Research progress on evodiamine, a bioactive alkaloid of <i>Evodiae fructus</i>: Focus on its anti‑cancer activity and bioavailability (Review) <i>Evodiae fructus</i> (Wu-Zhu-Yu in Chinese) can be isolated from the dried, unripe fruits of <i>Tetradium ruticarpum</i> and is a well-known traditional Chinese medicine that is applied extensively in China, Japan and Korea. <i>Evodiae fructus</i> has been traditionally used to treat headaches, abdominal pain and menorrhalgia. In addition, it is widely used as a dietary supplement to provide carboxylic acids, essential oils and flavonoids. Evodiamine (EVO) is one of the major bioactive components contained within <i>Evodiae fructus</i> and is considered to be a potential candidate anti-cancer agent. EVO has been reported to exert anti-cancer effects by inhibiting cell proliferation, invasion and metastasis, whilst inducing apoptosis in numerous types of cancer cells. However, EVO is susceptible to metabolism and may inhibit the activities of metabolizing enzymes, such as cytochrome P450. Clinical application of EVO in the treatment of cancers may prove difficult due to poor bioavailability and potential toxicity due to metabolism. Currently, novel drug carriers involving the use of solid dispersion techniques, phospholipids and nanocomplexes to deliver EVO to improve its bioavailability and mitigate side effects have been tested. The present review aims to summarize the reported anti-cancer effects of EVO whilst discussing the pharmacokinetic behaviors, characteristics and effective delivery systems of EVO. Evodiamine ; Bioavailability ; Cancer ; Molecular medicine ; Alkaloid ; Oncogene ; Pharmacology ; Rutaecarpine ; Medicine ; Traditional medicine ; Cell cycle ; Chemistry ; Internal medicine Quinazolinone synthesis and applications ; Synthesis and Biological Evaluation ; Phenothiazines and Benzothiazines Synthesis and Activities
Authors: Ully Zakyatul Husna | Khaled Abdalla Elraies | Juhairi Aris Shuhili | Ahmed Abdulla Elryes
Source: Journal of Petroleum Exploration and Production Technology (article, 2021-11-19)
Field: Materials Science — Biomaterials

A review: the utilization potency of biopolymer as an eco-friendly scale inhibitors Abstract Scale formation is one of the major issues in the petroleum industry. The development of these scale layers could result in production losses and equipment instability because of pipeline blockage, energy leakage, corrosion acceleration and severe accidents which will impact the safety of the production process. The utilization of chemical scale inhibitors (SIs) is considered an economical and successful route for the scale prevention. Two main components of the chemical SIs are phosphonate and polymer. Many of the phosphorous compounds are toxic and very expensive. Besides, portions of the phosphonate compounds are thermally less stable than polymeric scale inhibitors in a harsh environment of high temperature and high pressure (HTHP). This is considered as an issue as a good scale inhibitor should be able to be applied under wide range of temperature and pressure. Therefore, the continuous development in petroleum production imposes the need to develop a novel phosphorus-free scale inhibitor. Meanwhile, polymers have been broadly applied as a scale inhibitor in oil and gas fields because of their enhanced thermal stability and improved environmental compatibility. Polymeric scale inhibitors also show better dispersing efficiency. Today, the biopolymers have pulled in a tremendous consideration from the industry to replace the utilization of synthetic polymer due to their interesting qualities such as their lightness, strong mechanical properties, and appealing functionality. Biopolymers are insensitive toward brine salinity yet are vulnerable to biological degradation. Specifically, these polymers present enormous potential for environmental application because of their biodegradability, chemical adaptability and reactivity, biocompatibility, and nontoxicity. Recently, several new eco-friendly scale inhibitors have been reported in the literature. Hence, this paper provides a review of the utilization of biopolymer as scale inhibitor in the application of oil and gas industry under laboratory approach or field trial application. The types of scales, chemical scale inhibitors (SIs) and biopolymers are likewise reviewed here. The presented work in this paper is expected to enhance the fundamental understanding of scale formation, as well as contribute to the development process of biopolymer scale inhibitors. Polymer ; Environmentally friendly ; Biopolymer ; Polyester ; Biochemical engineering ; SCALE-UP ; Biodegradation ; Thermal stability ; Materials science ; Petroleum ; Environmental safety ; Nanotechnology ; Environmental science ; Process engineering ; Organic chemistry ; Chemistry ; Composite material ; Engineering Calcium Carbonate Crystallization and Inhibition ; Minerals Flotation and Separation Techniques ; Magnetic and Electromagnetic Effects
Authors: G. Finocchio | R. Tomasello | B. Fang | A. Giordano | V. Puliafito | M. Carpentieri | Z. Zeng
Source: Applied Physics Letters (article, 2021-04-19)
Field: Materials Science — Electronic, Optical and Magnetic Materials

Perspectives on spintronic diodes Spintronic diodes are emerging as disruptive candidates for impacting several technological applications ranging from the Internet of things to artificial intelligence. Here, an overview of the recent achievements on spintronic diodes is briefly presented, underlying the major breakthroughs that have led these devices to have the largest sensitivity measured to date for a diode. For each class of spintronic diodes (passive, active, resonant, nonresonant), we indicate the remaining developments to improve the performances as well as the future directions. We also devoted the last part of this Perspective to ideas for developing spintronic diodes in multiphysics systems by combining two-dimensional materials and antiferromagnets. Spintronics ; Diode ; Multiphysics ; Perspective (graphical) ; Characterization (materials science) Heusler alloys: electronic and magnetic properties ; 2D Materials and Applications ; ZnO doping and properties
Authors: Jongbae Kim | Taejong Paik
Source: Nanomaterials (review, 2021-10-11)
Field: Materials Science — Polymers and Plastics

Recent Advances in Fabrication of Flexible, Thermochromic Vanadium Dioxide Films for Smart Windows Monoclinic-phase VO<sub>2</sub> (VO<sub>2</sub>(M)) has been extensively studied for use in energy-saving smart windows owing to its reversible insulator-metal transition property. At the critical temperature (T<sub>c</sub> = 68 °C), the insulating VO<sub>2</sub>(M) (space group P21/c) is transformed into metallic rutile VO<sub>2</sub> (VO<sub>2</sub>(R) space group P42/mnm). VO<sub>2</sub>(M) exhibits high transmittance in the near-infrared (NIR) wavelength; however, the NIR transmittance decreases significantly after phase transition into VO<sub>2</sub>(R) at a higher T<sub>c</sub>, which obstructs the infrared radiation in the solar spectrum and aids in managing the indoor temperature without requiring an external power supply. Recently, the fabrication of flexible thermochromic VO<sub>2</sub>(M) thin films has also attracted considerable attention. These flexible films exhibit considerable potential for practical applications because they can be promptly applied to windows in existing buildings and easily integrated into curved surfaces, such as windshields and other automotive windows. Furthermore, flexible VO<sub>2</sub>(M) thin films fabricated on microscales are potentially applicable in optical actuators and switches. However, most of the existing fabrication methods of phase-pure VO<sub>2</sub>(M) thin films involve chamber-based deposition, which typically require a high-temperature deposition or calcination process. In this case, flexible polymer substrates cannot be used owing to the low-thermal-resistance condition in the process, which limits the utilization of flexible smart windows in several emerging applications. In this review, we focus on recent advances in the fabrication methods of flexible thermochromic VO<sub>2</sub>(M) thin films using vacuum deposition methods and solution-based processes and discuss the optical properties of these flexible VO<sub>2</sub>(M) thin films for potential applications in energy-saving smart windows and several other emerging technologies. Vanadium dioxide ; Thermochromism ; Fabrication ; Materials science ; Nanotechnology ; Smart material ; Vanadium ; Computer science ; Thin film ; Chemistry ; Metallurgy Transition Metal Oxide Nanomaterials ; ZnO doping and properties ; Ga2O3 and related materials