jablonkagroup/rise_ai_scientists huggingface dataset:
Authors: Dorota Czarnecka‐Komorowska | Katarzyna Bryll | Ewelina Kostecka | Małgorzata Tomasik | Elżbieta Piesowicz | K. Gawdzińska
Source: Bulletin of the Polish Academy of Sciences Technical Sciences (article, 2021-03-08)
Field: Materials Science — Biomaterials

The composting of PLA/HNT biodegradable composites as an eco-approach to the sustainability The article presents the results of the research related to the decomposition of polylactic acid (PLA)/halloysite nanotube (HNTs) biocomposites into a simple organic form. After manufacturing the nanocomposites, the evaluation of the composting process simulation was conducted using the biodegradation method. First, the selected properties of PLA/HNTs biocomposites, such as density, water absorption, and impact strength were tested. Next, the impact of the composting process on the behavior of PLA/HNTs composites was investigated from 30 to 90 days. Finally, the loss of mass of the composites, hardness, and the structural changes of biocomposites under the composting conditions before and after the composting were evaluated using SEM microscopy. The results showed that the PLA modified by HNT particles has biodegradation-friendly properties and therein is fully suitable for organic recycling. Due to this, in the coming years, it may contribute to the replacement of non-biodegradability polymers, i.e. polyolefins and polyesters, and reduction of plastic packaging wastes. Biodegradation ; Cellulose ; Compost ; Materials science ; Polymer ; Biodegradable polymer ; Raw material ; Biomass (ecology) ; Waste management ; Decomposition ; Biopolymer ; Composite material ; Pulp and paper industry ; Chemistry ; Organic chemistry biodegradable polymer synthesis and properties ; Natural Fiber Reinforced Composites ; Nanocomposite Films for Food Packaging
Authors: Kamalesh Damodaran | Jean‐Marc Delaye | Andrey G. Kalinichev | Stéṕhane Gin
Source: Acta Materialia (article, 2021-12-09)
Field: Materials Science — Ceramics and Composites

Deciphering the non-linear impact of Al on chemical durability of silicate glass Aluminosilicate ; Silicate ; Materials science ; Durability ; Dissolution ; Silicate glass ; Activation energy ; Bond energy ; Hydrolysis ; Glass transition ; Chemical physics ; Chemical engineering ; Composite material ; Molecule ; Physical chemistry ; Chemistry ; Catalysis ; Organic chemistry ; Polymer Glass properties and applications ; Nuclear materials and radiation effects ; Recycling and utilization of industrial and municipal waste in materials production
Authors: Johra Khan | Mithun Rudrapal | Eijaz Ahmed Bhat | Ahmad Ali | Mohammad Alaidarous | Bader Alshehri | Saeed Banwas | Randa Mohamed Ismail | Chukwuebuka Egbuna
Source: Frontiers in Bioengineering and Biotechnology (review, 2021-10-12)
Field: Materials Science — Biomaterials

Perspective Insights to Bio-Nanomaterials for the Treatment of Neurological Disorders The significance of biomaterials is well appreciated in nanotechnology, and its use has resulted in major advances in biomedical sciences. Although, currently, very little data is available on the clinical trial studies for treatment of neurological conditions, numerous promising advancements have been reported in drug delivery and regenerative therapies which can be applied in clinical practice. Among the commonly reported biomaterials in literature, the self-assembling peptides and hydrogels have been recognized as the most potential candidate for treatment of common neurological conditions such as Alzheimer's, Parkinson's, spinal cord injury, stroke and tumors. The hydrogels, specifically, offer advantages like flexibility and porosity, and mimics the properties of the extracellular matrix of the central nervous system. These factors make them an ideal scaffold for drug delivery through the blood-brain barrier and tissue regeneration (using stem cells). Thus, the use of biomaterials as suitable matrix for therapeutic purposes has emerged as a promising area of neurosciences. In this review, we describe the application of biomaterials, and the current advances, in treatment of statistically common neurological disorders. Spinal cord injury ; Drug delivery ; Medicine ; Regeneration (biology) ; Self-healing hydrogels ; Flexibility (engineering) ; Neuroscience ; Clinical trial ; Nanotechnology ; Spinal cord ; Pathology ; Psychology ; Biology ; Materials science Supramolecular Self-Assembly in Materials ; Graphene and Nanomaterials Applications ; Nerve injury and regeneration
Authors: Dimitra‐Danai Varsou | Laura‐Jayne A. Ellis | Antreas Afantitis | Georgia Melagraki | Iseult Lynch
Source: Chemosphere (article, 2021-07-06)
Field: Materials Science — Materials Chemistry

Ecotoxicological read-across models for predicting acute toxicity of freshly dispersed versus medium-aged NMs to Daphnia magna Nanoinformatics models to predict the toxicity/ecotoxicity of nanomaterials (NMs) are urgently needed to support commercialization of nanotechnologies and allow grouping of NMs based on their physico-chemical and/or (eco)toxicological properties, to facilitate read-across of knowledge from data-rich NMs to data-poor ones. Here we present the first ecotoxicological read-across models for predicting NMs ecotoxicity, which were developed in accordance with ECHA's recommended strategy for grouping of NMs as a means to explore in silico the effects of a panel of freshly dispersed versus environmentally aged (in various media) Ag and TiO<sub>2</sub> NMs on the freshwater zooplankton Daphnia magna, a keystone species used in regulatory testing. The dataset used to develop the models consisted of dose-response data from 11 NMs (5 TiO<sub>2</sub> NMs of identical cores with different coatings, and 6 Ag NMs with different capping agents/coatings) each dispersed in three different media (a high hardness medium (HH Combo) and two representative river waters containing different amounts of natural organic matter (NOM) and having different ionic strengths), generated in accordance with the OECD 202 immobilization test. The experimental hypotheses being tested were (1) that the presence of NOM in the medium would reduce the toxicity of the NMs by forming an ecological corona, and (2) that environmental ageing of NMs reduces their toxicity compared to the freshly dispersed NMs irrespective of the medium composition (salt only or NOM-containing). As per the ECHA guidance, the NMs were grouped into two categories - freshly dispersed and 2-year-aged and explored in silico to identify the most important features driving the toxicity in each group. The final predictive models have been validated according to the OECD criteria and a QSAR model report form (QMRF) report included in the supplementary information to support adoption of the models for regulatory purposes. Ecotoxicity ; Daphnia magna ; Environmental chemistry ; Daphnia ; Toxicity ; Environmental science ; Chemistry ; Biology ; Ecology ; Zooplankton Nanoparticles: synthesis and applications
Authors: Ágnes Révész | Helga Hevér | Arnold Steckel | Gitta Schlosser | Dániel Szabó | Károly Vékey | László Drahos
Source: Mass Spectrometry Reviews (review, 2021-12-02)
Field: Chemistry — Spectroscopy

Collision energies: Optimization strategies for bottom‐up proteomics Mass-spectrometry coupled to liquid chromatography is an indispensable tool in the field of proteomics. In the last decades, more and more complex and diverse biochemical and biomedical questions have arisen. Problems to be solved involve protein identification, quantitative analysis, screening of low abundance modifications, handling matrix effect, and concentrations differing by orders of magnitude. This led the development of more tailored protocols and problem centered proteomics workflows, including advanced choice of experimental parameters. In the most widespread bottom-up approach, the choice of collision energy in tandem mass spectrometric experiments has outstanding role. This review presents the collision energy optimization strategies in the field of proteomics which can help fully exploit the potential of MS based proteomics techniques. A systematic collection of use case studies is then presented to serve as a starting point for related further scientific work. Finally, this article discusses the issue of comparing results from different studies or obtained on different instruments, and it gives some hints on methodology transfer between laboratories based on measurement of reference species. Proteomics ; Workflow ; Chemistry ; Collision ; Identification (biology) ; Shotgun proteomics ; Field (mathematics) ; Quantitative proteomics ; Biochemical engineering ; Computer science ; Data science ; Engineering Mass Spectrometry Techniques and Applications ; Advanced Proteomics Techniques and Applications ; Analytical Chemistry and Chromatography
Authors: Mohammad-Reza Mohammadi | Hamid Bahmaninia | Sajjad Ansari | Abdolhossein Hemmati‐Sarapardeh | Saeid Norouzi-Apourvari | Mahin Schaffie | Mohammad Ranjbar
Source: ADVANCES IN GEO-ENERGY RESEARCH (article, 2021-01-26)
Field: Chemistry — Analytical Chemistry

Evaluation of asphaltene adsorption on minerals of dolomite and sandstone formations in two and three-phase systems Asphaltene adsorption on reservoir rock minerals causes wettability alteration and pore plugging which subsequently reduces crude oil production. Also, it has a negative effect on the efﬁciency of production and enhanced oil recovery operations. In this study, the adsorption of extracted asphaltenes of two samples of Iranian oil ﬁelds on dolomite, quartz, and magnetite was investigated in two-and three-phase systems in both static and dynamic ﬂow modes. Mineral adsorbents were analyzed by Brunauer–Emmett–Teller and X-ray ﬂuorescence methods. Also, several laboratory tests including elemental analysis, ﬁeld emission scanning electron microscopy, and Fourier transform infrared spectroscopy were carried out to characterize asphaltenes. The results showed that in addition to the effect of known parameters such as asphaltenes concentration and speciﬁc surface area of the solid phase, the water phase also affects the amount of asphaltenes adsorption. The adsorption amount of asphaltenes increases with increasing the speciﬁc surface area of adsorbent (decreasing particle size) and increasing the initial concentration of asphaltenes, and decreases with the addition of water to the two-phase system. The static adsorption amount of asphaltenes in a two-phase system can be up to 90% higher than the adsorption amount in a three-phase system. Doubling the ﬂuid ﬂow rate in dynamic adsorption signiﬁcantly (by about 20%) reduces the asphaltenes adsorption, which could be a sign of physical adsorption of asphaltenes on adsorbents. The structure and elemental composition of asphaltenes also have a signiﬁcant effect on asphaltenes adsorption. The asphaltene sample, which had a more aromatic nature and high nitrogen content, had higher adsorption on reservoir rock minerals. Finally, ﬁtting the adsorption equilibrium models with experimental data reveals that the adsorption isotherm model depends on the type and particle size of the adsorbents and the concentration and type of asphaltenes. Cited as : Mohammadi, M.R., Bahmaninia, H., Ansari, S., Hemmati-Sarapardeh, A., Norouzi-Apourvari, S., Schafﬁe, M., Ranjbar, M. Evaluation of asphaltene adsorption on minerals of dolomite and sandstone formations in two and three-phase systems. Advances in Geo-Energy Research, 2021, 5(1), 39-52, doi: 10.46690/ager.2021.01.05 Asphaltene ; Adsorption ; Dolomite ; Phase (matter) ; Chemical engineering ; Wetting ; Chemistry ; Elemental analysis ; Fourier transform infrared spectroscopy ; Infrared spectroscopy ; Mineralogy ; Materials science ; Inorganic chemistry ; Organic chemistry Petroleum Processing and Analysis ; Hydrocarbon exploration and reservoir analysis ; Enhanced Oil Recovery Techniques
Authors: Caroline Géhin | Stephen W. Holman
Source: Analytical Science Advances (review, 2021-01-29)
Field: Chemistry — Spectroscopy

Advances in high‐resolution mass spectrometry applied to pharmaceuticals in 2020: A whole new age of information Continuous improvements in mass spectrometry (MS) have resulted in the widespread availability and adoption of high-resolution mass spectrometry (HRMS) across laboratories worldwide. The capabilities and the associated advantages of HRMS make it an invaluable analytical tool for analyte characterization, screening, and quantification methodologies for a wide scope of applications across pharmaceutical development. These applications include drug discovery, product characterizations of both small molecules and novel drug modalities, <i>in vitro</i> and <i>in vivo</i> metabolism studies, post-approval quality control, and pharmacovigilance. This review gives an overview of the current capabilities of HRMS and its pharmaceutical applications in 2020, and provides a perspective on the future of HRMS within the pharmaceutical industry. Scope (computer science) ; Pharmaceutical industry ; Drug development ; Biochemical engineering ; Drug discovery ; Computer science ; Data science ; Nanotechnology ; Drug ; Chemistry ; Pharmacology ; Medicine ; Engineering ; Materials science Mass Spectrometry Techniques and Applications ; Metabolomics and Mass Spectrometry Studies ; Analytical Chemistry and Chromatography
Authors: Xi Zhou | S. Hu | Shuangling Wang | Yu Pang | Yulong Lin | Meng Li
Source: Frontiers in Pharmacology (article, 2021-10-27)
Field: Materials Science — Materials Chemistry

Large Amino Acid Mimicking Selenium-Doped Carbon Quantum Dots for Multi-Target Therapy of Alzheimer’s Disease Multi-target intervention and synergistic treatment are critical for the drug development of Alzheimer's disease (AD) due to its complex and multifactional nature. Oxidative stress and amyloid β peptides (Aβ) accumulation have been recognized as therapeutic targets for AD. Herein, with ability to inhibit Aβ aggregation and the broad-spectrum antioxidant properties, the large amino acid mimicking selenium-doped carbon quantum dots (SeCQDs) are presented as novel nanoagents for multi-target therapy of AD. Compared with the precursor, selenocystine, SeCQDs which maintain the intrinsic properties of both selenium and carbon quantum dots (CQDs) possess good biocompatibility and a remarkable ROS-scavenging activity. Moreover, the functionalized α-carboxyl and amino groups on edge of SeCQDs can trigger multivalent interactions with Aβ, leading to the ability of SeCQDs to inhibit Aβ aggregation. <i>In vivo</i> study demonstrated that SeCQDs can significantly ameliorate the Aβ induced memory deficits, reduce Aβ accumulation and inhibit neuron degeneration in AD model rats. The versatility of functionalization and potential ability to cross the blood-brain barrier (BBB) make SeCQDs as prospective nanodrugs for treating AD. Biocompatibility ; Oxidative stress ; In vivo ; Selenium ; Antioxidant ; Carbon quantum dots ; Amino acid ; Chemistry ; Biophysics ; Nanotechnology ; Pharmacology ; Quantum dot ; Biochemistry ; Medicine ; Materials science ; Biology ; Organic chemistry Carbon and Quantum Dots Applications ; Selenium in Biological Systems ; Alzheimer's disease research and treatments
Authors: Andreas Haahr Larsen | Martin Cramer Pedersen
Source: Journal of Applied Crystallography (article, 2021-08-18)
Field: Materials Science — Materials Chemistry

Experimental noise in small-angle scattering can be assessed using the Bayesian indirect Fourier transformation Small-angle X-ray and neutron scattering are widely used to investigate soft matter and biophysical systems. The experimental errors are essential when assessing how well a hypothesized model fits the data. Likewise, they are important when weights are assigned to multiple data sets used to refine the same model. Therefore, it is problematic when experimental errors are over- or underestimated. A method is presented, using Bayesian indirect Fourier transformation for small-angle scattering data, to assess whether or not a given small-angle scattering data set has over- or underestimated experimental errors. The method is effective on both simulated and experimental data, and can be used to assess and rescale the errors accordingly. Even if the estimated experimental errors are appropriate, it is ambiguous whether or not a model fits sufficiently well, as the `true' reduced χ 2 of the data is not necessarily unity. This is particularly relevant for approaches where overfitting is an inherent challenge, such as reweighting of a simulated molecular dynamics trajectory against small-angle scattering data or ab initio modelling. Using the outlined method, it is shown that one can determine what reduced χ 2 to aim for when fitting a model against small-angle scattering data. The method is easily accessible via the web interface BayesApp . Overfitting ; Small-angle scattering ; Scattering ; Fourier transform ; Experimental data ; Data set ; Noise (video) ; Transformation (genetics) ; Computational physics ; Fourier series ; Computer science ; Statistical physics ; Physics ; Algorithm ; Optics ; Mathematics ; Statistics ; Artificial intelligence ; Mathematical analysis ; Chemistry Enzyme Structure and Function ; Protein Structure and Dynamics ; NMR spectroscopy and applications
Authors: Lukáš Ohnoutek | Hyeon‐Ho Jeong | Robin R. Jones | Johannes Sachs | Ben J. Olohan | Dora M. Răsădean | G. Dan Pantoş | Davıd L. Andrews | Peer Fischer | Ventsislav K. Valev
Source: Laser & Photonics Review (article, 2021-09-15)
Field: Chemistry — Spectroscopy

Optical Activity in Third‐Harmonic Rayleigh Scattering: A New Route for Measuring Chirality Abstract In 3D isotropic liquids, optical third‐harmonic generation is forbidden, with circularly polarized light (CPL). Yet the associated nonlinear susceptibility directly influences the optical properties at the fundamental frequency by intensity dependence (Kerr effect). Here, the hidden third‐harmonic optical properties upon CPL illumination are revealed by demonstrating a new effect, in hyper‐Rayleigh scattering. This effect is succinctly enunciated: the intensity of light scattered at the third‐harmonic frequency of the CPL incident light depends on the chirality of the scatterers. It is referred to as third‐harmonic (hyper) Rayleigh scattering optical activity (THRS OA) and was observed from Ag nanohelices randomly dispersed in water. The first analytical theory model for the new effect in nanohelices is also provided, highlighting the role of localized transition dipoles along the helical length. THRS OA is remarkably user‐friendly. It offers access to intricate optical properties (hyperpolarizabilities) that have so far been more easily accessible by computation and that are essential for the understanding of light−matter interactions. The new effect could find applications in hyper‐sensitive characterization of the chirality in molecules and in nanostructures; this chirality plays a fundamental role in the function of bio/nano‐machinery, with promising applications in next generation technologies. Rayleigh scattering ; Chirality (physics) ; Scattering ; Harmonic ; Light scattering ; Physics ; Optics ; Isotropy ; Second-harmonic generation ; Nonlinear optics ; Fundamental frequency ; Ray ; Optical phenomena ; Optoelectronics ; Quantum mechanics Molecular spectroscopy and chirality ; Photoreceptor and optogenetics research ; Spectroscopy and Quantum Chemical Studies
Authors: Xiaoyu Yang | Nisha Bao | Wenwen Li | Shanjun Liu | Yanhua Fu | Yachun Mao
Source: Sensors (article, 2021-06-06)
Field: Chemistry — Analytical Chemistry

Soil Nutrient Estimation and Mapping in Farmland Based on UAV Imaging Spectrometry Soil nutrient is one of the most important properties for improving farmland quality and product. Imaging spectrometry has the potential for rapid acquisition and real-time monitoring of soil characteristics. This study aims to explore the preprocessing and modeling methods of hyperspectral images obtained from an unmanned aerial vehicle (UAV) platform for estimating the soil organic matter (SOM) and soil total nitrogen (STN) in farmland. The results showed that: (1) Multiplicative Scattering Correction (MSC) performed better in reducing image scattering noise than Standard Normal Variate (SNV) transformation or spectral derivatives, and it yielded a result with higher correlation and lower signal-to-noise ratio; (2) The proposed feature selection method combining Successive Projections Algorithm (SPA) and Competitive Adaptive Reweighted Sampling algorithm (CARS), could provide selective preference for hyperspectral bands. Exploiting this method, 24 and 22 feature bands were selected for SOM and STN estimation, respectively; (3) The particle swarm optimization (PSO) algorithm was employed to obtain optimized input weights and bias values of the extreme learning machine (ELM) model for more accurate prediction of SOM and STN. The improved PSO-ELM model based on the selected preference bands achieved higher prediction accuracy (R<sup>2</sup> of 0.73 and RPD of 1.91 for SOM, R<sup>2</sup> of 0.63, and RPD of 1.53 for STN) than support vector machine (SVM), partial least squares regression (PLSR), and the ELM model. This study provides an important guideline for monitoring soil nutrient for precision agriculture with imaging spectrometry. Hyperspectral imaging ; Support vector machine ; Particle swarm optimization ; Partial least squares regression ; Extreme learning machine ; Feature selection ; Computer science ; Environmental science ; Artificial intelligence ; Pattern recognition (psychology) ; Remote sensing ; Algorithm ; Artificial neural network ; Machine learning Spectroscopy and Chemometric Analyses ; Soil Geostatistics and Mapping ; Remote Sensing in Agriculture
Authors: Araz Soltani Nazarloo | Vali Rasooli Sharabiani | Yousef Abbaspour‐Gilandeh | Ebrahim Taghinezhad | Mariusz Szymanek | Maciej Sprawka
Source: Processes (article, 2021-01-21)
Field: Chemistry — Analytical Chemistry

Feasibility of Using VIS/NIR Spectroscopy and Multivariate Analysis for Pesticide Residue Detection in Tomatoes The purpose of this work was to investigate the detection of the pesticide residual (profenofos) in tomatoes by using visible/near-infrared spectroscopy. Therefore, the experiments were performed on 180 tomato samples with different percentages of profenofos pesticide (higher and lower values than the maximum residual limit (MRL)) as compared to the control (no pesticide). VIS/near infrared (NIR) spectral data from pesticide solution and non-pesticide tomato samples (used as control treatment) impregnated with different concentrations of pesticide in the range of 400 to 1050 nm were recorded by a spectrometer. For classification of tomatoes with pesticide content at lower and higher levels of MRL as healthy and unhealthy samples, we used different spectral pre-processing methods with partial least squares discriminant analysis (PLS-DA) models. The Smoothing Moving Average pre-processing method with the standard error of cross validation (SECV) = 4.2767 was selected as the best model for this study. In addition, in the calibration and prediction sets, the percentages of total correctly classified samples were 90 and 91.66%, respectively. Therefore, it can be concluded that reflective spectroscopy (VIS/NIR) can be used as a non-destructive, low-cost, and rapid technique to control the health of tomatoes impregnated with profenofos pesticide. Pesticide ; Pesticide residue ; Partial least squares regression ; Detection limit ; Near-infrared spectroscopy ; Residual ; Residue (chemistry) ; Chemistry ; Analytical Chemistry (journal) ; Chromatography ; Mathematics ; Statistics ; Agronomy Spectroscopy and Chemometric Analyses ; Pesticide Residue Analysis and Safety ; Water Quality Monitoring and Analysis