jablonkagroup/rise_ai_scientists huggingface dataset:
Authors: Chikezie Chimere Onyekwena | Qi Li | Yong Wang | Ishrat Hameed Alvi | Yunlu Hou | Chima Finnian Ukaomah | Theogene Hakuzweyezu
Source: Environmental Science Advances (article, 2024-01-01)
Field: Materials Science — Materials Chemistry

Impacts of biochar and slag on carbon sequestration potential and sustainability assessment of MgO-stabilized marine soils: insights from MIP analysis MgO-based binders enhance soil stability and CO 2 sequestration. This study examines soft dredged marine soils treated with MgO, integrated with biochar or slag, demonstrating significant improvements in soil properties and environmental benefits. Biochar ; Carbon sequestration ; Soil water ; Slag (welding) ; Sustainability ; Environmental science ; Carbon fibers ; Environmental chemistry ; Earth science ; Waste management ; Soil science ; Chemistry ; Materials science ; Geology ; Metallurgy ; Carbon dioxide ; Pyrolysis ; Engineering ; Ecology Magnesium Oxide Properties and Applications ; CO2 Sequestration and Geologic Interactions ; Methane Hydrates and Related Phenomena
Authors: José-Luis Morales-Reyes | Elia Nora Aquino-Bolaños | Héctor‐Gabriel Acosta‐Mesa | Aldo Márquez-Grajales
Source: Mathematical and Computational Applications (article, 2024-08-19)
Field: Chemistry — Analytical Chemistry

Estimation of Anthocyanins in Heterogeneous and Homogeneous Bean Landraces Using Probabilistic Colorimetric Representation with a Neuroevolutionary Approach The concentration of anthocyanins in common beans indicates their nutritional value. Understanding this concentration makes it possible to identify the functional compounds present. Previous studies have presented color characterization as two-dimensional histograms, based on the probability mass function. In this work, we proposed a new type of color characterization represented by three two-dimensional histograms that consider chromaticity and luminosity channels in order to verify the robustness of the information. Using a neuroevolutionary approach, we also found a convolutional neural network (CNN) for the regression task. The results demonstrate that using three two-dimensional histograms increases the accuracy compared to the color characterization represented by one two-dimensional histogram. As a result, the precision was 93.00 ± 5.26 for the HSI color space and 94.30 ± 8.61 for CIE L*a*b*. Our procedure is suitable for estimating anthocyanins in homogeneous and heterogeneous colored bean landraces. Histogram ; Chromaticity ; Artificial intelligence ; Pattern recognition (psychology) ; Robustness (evolution) ; Colored ; Mathematics ; Convolutional neural network ; Computer science ; Probabilistic logic ; Histogram equalization ; Color space ; Biological system ; Chemistry ; Image (mathematics) Spectroscopy and Chemometric Analyses ; Phytochemicals and Antioxidant Activities ; Advanced Chemical Sensor Technologies
Authors: Davarkhah Rabbani | Rouhullah Dehghani | Hossein Akbari | Hasan Rahmani | Ehsan Ahmadi | Amin Bagheri | Saeid Allahi
Source: Heliyon (article, 2024-02-01)
Field: Chemistry — Electrochemistry

Study on diazinon toxicity reduction by electro-Fenton process: A bioassay using daphnia magna The realm of diazinon reduction from polluted water has witnessed a surge in the significance of advanced oxidation processes (AOPs) in recent times. However, there is a dearth of research focusing on the mitigation of its toxicity through AOPs. Thus, the primary objective of this study was to evaluate the effectiveness of the Electro-Fenton process (EFP) in the eradication and detoxification of diazinon in aqueous solutions. Synthetic wastewater samples with concentrations of 2, 2.5 and 3 mg/L were prepared. A total of 27 samples were determined using Box Behnken Design. Reaction time, pH and iron to hydrogen peroxide ratio (Fe<sup>2+</sup>/H<sub>2</sub>O<sub>2</sub>) were examined as operational parameters under a constant current of 5.4 amps. The quantification of diazinon concentration was performed using High-Performance Liquid Chromatography (HPLC). To evaluate the detoxification of diazinon, the Daphnia magna bioassay was employed as a methodology in this study. According to the results, the EFP could reduce the diazinon to zero and the LC<sub>50</sub> values are increased by applying the process. The LC<sub>50</sub> values for diazinon were determined using the Daphnia magna bioassay, considering initial concentrations of 2, 2.5, and 3 mg/L at a pH of 5, a reaction time of 15 min, and an iron to hydrogen peroxide molar ratio of 2. The recorded LC50 values were 3.039, 3.076, and 3.106, respectively, indicating the lowest frequency of cumulative death in Daphnia magna. In this case, after 96 h, only 3 cases (30%) of Daphnia magna death were observed. However, for all the mentioned concentrations of diazinon, after 96 h of exposure to samples without applying the Daphnia Magna death process, it was observed between 60 and 100%. Reducing the diazinon concentration and increasing the 96-h LC<sub>50</sub> showed that the EFP can reduce the toxicity of diazinon on Daphnia Magna at the same time. Therefore, EFP can be considered a superior method with low ecotoxicity. Daphnia magna ; Diazinon ; Bioassay ; Daphnia ; Hydrogen peroxide ; Environmental chemistry ; Cladocera ; Chemistry ; Toxicity ; Acute toxicity ; Toxicology ; EC50 ; Chromatography ; Pesticide ; Biology ; Ecology ; Organic chemistry ; Biochemistry Electrochemical Analysis and Applications ; Advanced oxidation water treatment ; Analytical chemistry methods development
Authors: Kabiru Ayobami Jimoh | Norhashila Hashim | Rosnah Shamsudin | Hasfalina Che Man | Mahirah Jahari | Puteri Nurain Megat Ahmad Azman | Daniel Onwude
Source: Current Research in Food Science (article, 2024-12-21)
Field: Chemistry — Analytical Chemistry

Hyperspectral imaging for detection of macronutrients retained in glutinous rice under different drying conditions This study detected the macronutrients retained in glutinous rice (GR) under different drying conditions by innovatively applying visible-near infrared hyperspectral imaging coupled with different spectra preprocessing and effective wavelength selection techniques (EWs). Subsequently, predictive models were developed based on processed spectra for the detection of the macronutrients, which include protein content (PC), moisture content (MC), fat content (FC), and ash content (AC). The result shows the raw spectra-based model had a prediction accuracy ( <mml:math xmlns:mml="http://www.w3.org/1998/Math/MathML"> <mml:mrow><mml:msubsup><mml:mi>R</mml:mi> <mml:mi>p</mml:mi> <mml:mn>2</mml:mn></mml:msubsup> </mml:mrow> </mml:math> ) of 0.6493, 0.9521, 0.4594, and 0.9773 for PC, MC, FC, and AC, respectively. Applying Savitzky Golay first derivatives (SG1D) method increases the <mml:math xmlns:mml="http://www.w3.org/1998/Math/MathML"> <mml:mrow><mml:msubsup><mml:mi>R</mml:mi> <mml:mi>p</mml:mi> <mml:mn>2</mml:mn></mml:msubsup> </mml:mrow> </mml:math> value to 0.9972, 0.9970, 0.9857 and 0.9972 for PC, MC, FC, and AC, respectively. Using the variable iterative space shrinkage algorithm (VISSA) as EWs reduces the spectral bands by over 60%, and this increases the accuracy of the model (SG1D-VISSA-PLSR) to 100%. Therefore, the developed SGID-VISSA-PLSR can be used to build a smart and reliable spectral system for detecting the macronutrients in GR grains. Hyperspectral imaging ; Environmental science ; Food science ; Remote sensing ; Chemistry ; Geography Spectroscopy and Chemometric Analyses ; Meat and Animal Product Quality ; Advanced Chemical Sensor Technologies
Authors: Parvaneh Fakharian | Fereshteh Taghavi | Zahra Kianmehr | Maryam Atashian
Source: Heliyon (article, 2024-01-01)
Field: Chemistry — Analytical Chemistry

Inhibitory effects of thymol and carvacrol on heme degradation and oxidative products due to tartrazine: In silico and in vitro studies The pathology of many diseases arises from oxidative stress and cell destruction. Antioxidant application is one of the most important ways for oxidative stress prevention in the cells and its consequent effects. The present study investigated the natural antioxidants inhibitory effects of thymol and carvacrol on human hemoglobin treated with tartrazine. Purified hemoglobin from human blood samples was treated with tartrazine alone or in combination with mentioned natural antioxidants (thymol and carvacrol). Treated samples were picked up at regular time intervals and changes were followed by UV-visible and fluorescence spectroscopic assays, and circular dichroism spectroscopy (CD). The result of fluorescence spectroscopy revealed that thymol and carvacrol prevented the production of heme-degradation products and advanced glycation end products (AGEs) caused by hemoglobin oxidation with tartrazine. The results of UV-visible and fluorescence spectroscopy revealed the positive effect of these antioxidants on preserving Hb folding, heme, and especially the porphyrin ring surrounding the microenvironment. The results of the circular dichroism (CD) assay showed the protection of alpha helix structure in hemoglobin treated with thymol and carvacrol compared to the control sample. The mentioned antioxidants caused hemoglobin resistance against tartrazine's destructive effect by preventing both heme degradation and glycemic toxins formation and thus reducing the rate of oxidative processes. This matter can be important for various pharmaceutical, health, and cosmetic industries. Chemistry ; Carvacrol ; Thymol ; Circular dichroism ; Hemoglobin ; Heme ; Oxidative stress ; Biochemistry ; Antioxidant ; Tartrazine ; Fluorescence spectroscopy ; Food science ; Fluorescence ; Essential oil Dye analysis and toxicity ; Biochemical effects in animals ; Protein Interaction Studies and Fluorescence Analysis
Authors: Ievgen Levadnyi | Fujia Liu | Yaodong Gu
Source: AIP Advances (article, 2024-04-01)
Field: Materials Science — Materials Chemistry

Identification of material parameters at high strain rates using ballistic impact tests and inverse finite element analysis Material models play a crucial role in finite element analysis, especially for evaluating deformations under high strain rates. This study introduces a straightforward method that combines experiments, numerical simulations, and optimization to identify the parameters of a ductile material model at high strain rates. We conduct ballistic impact tests using a single-stage light gas gun and spherical projectiles on Q235 steel at velocities ranging from 160 to 476 m/s to determine its properties. An iterative inverse finite element analysis helps to refine the Johnson–Cook material model constants, aligning them with the observed crater dimensions on the specimens caused by impacts at various speeds. The model’s predictions for the crater profiles show a good match with the experimental findings across all tested velocities. Simulation outcomes reveal high strain values up to 3.81 and strain rates reaching 41 872 s−1. Moreover, we assess the model’s failure behavior under high strain rates through both perforation resistance tests and simulations on Q235 steel plates of varying thicknesses under ballistic impacts. The successful validation of the Johnson–Cook model for Q235 steel at these rates confirms the efficacy and reliability of our characterization method. This approach can be applied to develop model parameters for different materials under similar strain conditions. Finite element method ; Strain (injury) ; Identification (biology) ; Inverse ; Materials science ; Structural engineering ; Mathematics ; Engineering ; Geometry High-Velocity Impact and Material Behavior ; Structural Response to Dynamic Loads ; Electromagnetic Launch and Propulsion Technology
Authors: Ali Eltareb | B. Khan | Gustavo E. López | Nicolás Giovambattista
Source: The Journal of Chemical Physics (article, 2024-12-16)
Field: Materials Science — Materials Chemistry

Nuclear quantum effects on glassy water <i>under</i> pressure: Vitrification and pressure-induced transformations We perform classical molecular dynamics (MD) and path-integral MD (PIMD) simulations of H2O and D2O using the q-TIP4P/F model over a wide range of temperatures and pressures to study the nuclear quantum effects (NQEs) on (i) the vitrification of liquid water upon isobaric cooling at different pressures and (ii) pressure-induced transformations at constant temperature between low-density amorphous and high-density amorphous ice (LDA and HDA) and hexagonal ice Ih and HDA. Upon isobaric cooling, classical and quantum H2O and D2O vitrify into a continuum of intermediate amorphous ices (IA), with densities in-between those of LDA and HDA (depending on pressure). Importantly, the density of the IA varies considerably if NQEs are included (similar conclusions hold for ice Ih at all pressures studied). While the structure of the IA is not very sensitive to NQE, the geometry of the hydrogen-bond (HB) is. NQE leads to longer and less linear HB in LDA, HDA, and ice Ih than found in the classical case. Interestingly, the delocalization of the H/D atoms is non-negligible and identical in LDA, HDA, and ice Ih at all pressures studied. Our isothermal compression/decompression MD/PIMD simulations show that classical and quantum H2O and D2O all exhibit LDA-HDA and ice Ih-HDA transformations, consistent with experiments. The inclusion of NQE leads to a softer HB-network, which lowers slightly the LDA/ice Ih-to-HDA transformation pressures. Interestingly, the HB in HDA is longer and less linear than in LDA, which is counterintuitive given that HDA is ≈25% denser than LDA. Overall, our results show that, while classical computer simulations provide the correct qualitative phenomenology of ice and glassy water, NQEs are necessary for a quantitative description. Amorphous ice ; Ice Ih ; Isobaric process ; Amorphous solid ; Thermodynamics ; Chemistry ; Molecular dynamics ; Isothermal process ; Delocalized electron ; Materials science ; Physics ; Crystallography ; Computational chemistry ; Molecule Material Dynamics and Properties ; Glass properties and applications ; High-pressure geophysics and materials
Authors: Fuli Li | Guanyu Lin | Jianbo Chen | Jianing Wang
Source: Sensors (article, 2024-08-13)
Field: Chemistry — Spectroscopy

Off-Axis Integral Cavity Carbon Dioxide Gas Sensor Based on Machine-Learning-Based Optimization Accurately detecting atmospheric carbon dioxide is a vital part of responding to the global greenhouse effect. Conventional off-axis integral cavity detection systems are computationally intensive and susceptible to environmental factors. This study deploys an Extreme Learning Machine model incorporating a cascaded integrator comb (CIC) filter into the off-axis integrating cavity. It is shown that appropriate parameters can effectively improve the performance of the instrument in terms of lower detection limit, accuracy, and root mean square deviation. The proposed method is incorporated successfully into a monitoring station situated near an industrial area for detecting atmospheric carbon dioxide (CO<sub>2</sub>) concentration daily. Integrator ; Carbon dioxide ; Greenhouse gas ; Filter (signal processing) ; Carbon dioxide sensor ; Environmental science ; Detection limit ; Carbon dioxide in Earth's atmosphere ; Computer science ; Biological system ; Materials science ; Mathematics ; Chemistry ; Computer vision ; Geology ; Statistics ; Telecommunications Spectroscopy and Laser Applications ; Air Quality Monitoring and Forecasting ; Gas Sensing Nanomaterials and Sensors
Authors: Marlene Bonmann | Anis Moradikouchi | Tomas Bryllert | Anders Sparén | Staffan Folestad | Jonas Johansson | Jan Stake | Helena Rodilla
Source: IEEE Sensors Journal (article, 2024-05-13)
Field: Chemistry — Organic Chemistry

Terahertz Radar Observes Powder Dynamics for Pharmaceutical Manufacturing The optical opaqueness of powders has precluded the observation of powder flow dynamics in processing tubes, with important implications, for example, in the pharmaceutical industry, where nondestructive monitoring during the manufacturing process is essential to ensure the quality of the final product and the effectiveness of the process. Taking advantage of the high penetration of terahertz (THz) electromagnetic waves in powders and its wavelength-to-particle size ratio, we demonstrate that a submillimeter-wave pulse-Doppler radar can overcome the present challenges and characterize powder flow dynamics in pharmaceutical manufacturing processes. Mimicking typical vessel shapes in pharmaceutical operations, we were able to characterize falling powder streams in a tube with a sample volume resolution of a few cubic centimeters and a range resolution of about 5 mm. We successfully monitored particle velocity, particle distribution within the tube, and mass flow rate in real time. This remote sensing method, based on advanced THz electronics, opens up the possibility to study and monitor powder dynamics in a wide range of applications. Terahertz radiation ; Radar ; Ground-penetrating radar ; Terahertz metamaterials ; Materials science ; Computer science ; Optoelectronics ; Telecommunications ; Physics ; Optics ; Far-infrared laser Microwave-Assisted Synthesis and Applications ; Terahertz technology and applications ; Optical and Acousto-Optic Technologies
Authors: Fan Zhong | Yinzhu Chen | Peidong Yan | Ruizhi Li | Zhenhua Ni | Junpeng Lü
Source: Applied Physics Letters (article, 2024-04-01)
Field: Materials Science — Electronic, Optical and Magnetic Materials

Multidimensional photodetection of light fields based on metasurfaces or two-dimensional materials To completely record a light field, photodetectors should be able to obtain corresponding parameters, including the intensity, position, propagation direction, polarization, wavelength, and time. Recently, metasurface-mediated two-dimensional (2D) material photodetectors have provided solutions for compact and integrated devices to obtain the characteristics of a light field, and most current metasurface-mediated 2D material photodetectors have focused on certain criteria. However, few efforts have been devoted to integrating multidimensional photodetection because of conflicts between the different requirements for distinct parameters and difficulties in fabrication. Problems for multidimensional photodetection are discussed, and the solutions may provide insight into next-generation photodetectors. Photodetection ; Optics ; Physics ; Materials science ; Optoelectronics ; Photodetector Metamaterials and Metasurfaces Applications ; Optical Wireless Communication Technologies ; Plasmonic and Surface Plasmon Research
Authors: Zhiling Ma | Changbin Wei | Wenhui Wang | Wenqiu Lin | Heng Nie | Zhe Duan | Ke Liu | Xi Ou Xiao
Source: PeerJ (article, 2024-05-14)
Field: Chemistry — Analytical Chemistry

Non-destructive prediction of anthocyanin concentration in whole eggplant peel using hyperspectral imaging Accurately detecting the anthocyanin content in eggplant peel is essential for effective eggplant breeding. The present study aims to present a method that combines hyperspectral imaging with advanced computational analysis to rapidly, non-destructively, and precisely measure anthocyanin content in eggplant fruit. For this purpose, hyperspectral images of the fruits of 20 varieties with diverse colors were collected, and the content of the anthocyanin were detected using high performance liquid chromatography (HPLC) methods. In order to minimize background noise in the hyperspectral images, five preprocessing algorithms were utilized on average reflectance spectra: standard normalized variate (SNV), autoscales (AUT), normalization (NOR), Savitzky-Golay convolutional smoothing (SG), and mean centering (MC). Additionally, the competitive adaptive reweighted sampling (CARS) method was employed to reduce the dimensionality of the high-dimensional hyperspectral data. In order to predict the cyanidin, petunidin, delphinidin, and total anthocyanin content of eggplant fruit, two models were constructed: partial least squares regression (PLSR) and least squares support vector machine (LS-SVM). The HPLC results showed that eggplant peel primarily contains three types of anthocyanins. Furthermore, there were significant differences in the average reflectance rates between 400-750 nm wavelength ranges for different colors of eggplant peel. The prediction model results indicated that the model based on NOR CARS LS-SVM achieved the best performance, with a squared coefficient of determination (R<sup>2</sup>) greater than 0.98, RMSEP and RMSEC less than 0.03 for cyanidin, petunidin, delphinidin, and total anthocyanin predication. These results suggest that hyperspectral imaging is a rapid and non-destructive technique for assessing the anthocyanin content of eggplant peel. This approach holds promise for facilitating the more effective eggplant breeding. Hyperspectral imaging ; Anthocyanin ; Horticulture ; Mathematics ; Environmental science ; Computer science ; Artificial intelligence ; Biology Spectroscopy and Chemometric Analyses ; Phytochemicals and Antioxidant Activities ; Spectroscopy Techniques in Biomedical and Chemical Research
Authors: Geraldine Williams | Lewis Couchman | David R. Taylor | Jatinderpal K. Sandhu | Oliver C. Slingsby | Leong L. Ng | C. Moniz | Donald J. L. Jones | Colleen B. Maxwell
Source: Journal of Proteome Research (article, 2024-03-27)
Field: Chemistry — Spectroscopy

Use of Nonhuman Sera as a Highly Cost-Effective Internal Standard for Quantitation of Multiple Human Proteins Using Species-Specific Tryptic Peptides: Applicability in Clinical LC-MS Analyses Quantitation of proteins using liquid chromatography-tandem mass spectrometry (LC-MS/MS) is complex, with a multiplicity of options ranging from label-free techniques to chemically and metabolically labeling proteins. Increasingly, for clinically relevant analyses, stable isotope-labeled (SIL) internal standards (ISs) represent the "gold standard" for quantitation due to their similar physiochemical properties to the analyte, wide availability, and ability to multiplex to several peptides. However, the purchase of SIL-ISs is a resource-intensive step in terms of cost and time, particularly for screening putative biomarker panels of hundreds of proteins. We demonstrate an alternative strategy utilizing nonhuman sera as the IS for quantitation of multiple human proteins. We demonstrate the effectiveness of this strategy using two high abundance clinically relevant analytes, vitamin D binding protein [Gc globulin] (DBP) and albumin (ALB). We extend this to three putative risk markers for cardiovascular disease: plasma protease C1 inhibitor (SERPING1), annexin A1 (ANXA1), and protein kinase, DNA-activated catalytic subunit (PRKDC). The results show highly specific, reproducible, and linear measurement of the proteins of interest with comparable precision and accuracy to the gold standard SIL-IS technique. This approach may not be applicable to every protein, but for many proteins it can offer a cost-effective solution to LC-MS/MS protein quantitation. Chromatography ; Chemistry Advanced Proteomics Techniques and Applications ; Mass Spectrometry Techniques and Applications ; Metabolomics and Mass Spectrometry Studies
Authors: Tiago Macedo | Fátima Paiva‐Martins | Patrı́cia Valentão | David M. Pereira
Source: Frontiers in Pharmacology (article, 2024-07-24)
Field: Chemistry — Organic Chemistry

In silico and in vitro chemometrics, cell toxicity and permeability of naringenin 8-sulphonate and derivatives In this study, we conclude that the sulphur containing group from naringenin 8-sulphonate is disadvantageous for the molecule in terms of ADMET properties, being particularly impactful in the permeability in intestinal barrier models. Thus, this work provides important insights regarding the role of flavonoids sulphation and sulphonation upon pharmacokinetics and toxicity. Naringenin ; Chemistry ; In silico ; Pharmacology ; Genotoxicity ; In vivo ; HaCaT ; In vitro ; Cytotoxicity ; Comet assay ; In vitro toxicology ; Pharmacokinetics ; Toxicity ; Biochemistry ; Flavonoid ; Biology ; Antioxidant ; Organic chemistry ; DNA damage Synthesis and biological activity ; Computational Drug Discovery Methods ; Inflammatory mediators and NSAID effects