jablonkagroup/rise_ai_scientists huggingface dataset:
Authors: Martha Domhoefer | Debarati Chakraborty | Eva Hufnagel | Joelle Claußen | Norbert Wörlein | Marijn Voorhaar | Krithika Anbazhagan | Sunita Choudhary | Pasupuleti Janila | Rekha Baddam | Jana Kholová | Stefan Gerth
Source: Plant Methods (article, 2022-06-06)
Field: Chemistry — Analytical Chemistry

X-ray driven peanut trait estimation: computer vision aided agri-system transformation Our study demonstrated that the X-ray based system is a relevant technology option for the estimation of key peanut produce indicators (Figure 1). The obtained results justify further research to adapt the existing X-ray system for the rapid, accurate and objective peanut procurement process. Fast and accurate estimates of produce value are a necessary pre-requisite to avoid post-harvest losses due to fungal contamination and, at the same time, allow the fair payment to farmers. Additionally, the same technology could also assist crop improvement programs in selecting and developing peanut cultivars with enhanced economic value in a high-throughput manner by skipping the shelling of the pods completely. This study demonstrated the technical feasibility of the approach and is a first step to realize a technology-driven peanut production system transformation of the future. Kernel (algebra) ; Transformation (genetics) ; Artificial intelligence ; Key (lock) ; Convolutional neural network ; Feature (linguistics) ; Computer science ; Estimation ; Kernel density estimation ; Pattern recognition (psychology) ; Mathematics ; Statistics ; Biology ; Engineering Spectroscopy and Chemometric Analyses ; Peanut Plant Research Studies ; Identification and Quantification in Food
Authors: Ziad A. Massy | Oriane Lambert | Marie Metzger | Mohammed Sedki | Adeline Chaubet | Benjamin Breuil | Acil Jaafar | Ivan Tack | Thao Nguyen‐Khoa | Mélinda Alvès | Justyna Siwy | Harald Mischak | Francis Verbeke | Griet Glorieux | Yves-Édouard Herpe | Joost P. Schanstra | Bénédicte Stengel | Julie Klein | Natália Alencar de Pinho | Carole Ayav | Dorothée Cannet | Christian Combe | Jean‐François Deleuze | Denis Fouque | Luc Frimat | Christian Jacquelinet | Maurice LAVILLE | Sophie Liabeuf | Christophe Pascal | Bruce Robinson | Roberto PECOITS-FILHO | Céline Lange | Élodie Speyer
Source: Kidney International Reports (article, 2022-12-12)
Field: Chemistry — Spectroscopy

Machine Learning-Based Urine Peptidome Analysis to Predict and Understand Mechanisms of Progression to Kidney Failure This study shows the potential of UP analysis to uncover new pathophysiological CKD progression pathways and to predict KF risk with a performance equal to that of the KFRE. Medicine ; Cohort ; Kidney disease ; Internal medicine ; Confidence interval ; Cohort study Advanced Proteomics Techniques and Applications ; Chronic Kidney Disease and Diabetes ; Genetic Associations and Epidemiology
Authors: Xiaodong Zhang | Pei Wang | Yafei Wang | Lian Hu | Xiwen Luo | Hanping Mao | Baoguo Shen
Source: Frontiers in Plant Science (article, 2022-09-29)
Field: Chemistry — Analytical Chemistry

Cucumber powdery mildew detection method based on hyperspectra-terahertz To explore the use of information technology in detecting crop diseases, a method based on hyperspectra-terahertz for detecting cucumber powdery mildew is proposed. Specifically, a method of effective hyperspectrum establishment, a method of spectral preprocessing, a method of selecting the feature wavelength, and a method of establishing discriminant models are studied. Firstly, the effective spectral information under visible light and near infrared is preprocessed by Savitzky-Golay (SG) smoothing, discrete wavelet transform, and move sliding window, which determine the optimal preprocessing method to be wavelet transform. Then stepwise discriminant analysis is used to select the feature wavelengths in the visible and near-infrared bands, forming the feature space. According to the features, a linear discriminant model is established for the wave bands, and the average recognition rate of cucumber powdery mildew is 93% in the whole wave band. The preprocessing method of terahertz data, the screening method of terahertz effective spectrum, the selection method of feature wavelength and the establishment method of classification model are studied. Python 3.8 is used to preprocess the terahertz raw data and establish the terahertz effective spectral data set for subsequent processing. Through iterative variable subset optimization - iterative retaining informative variables (IVSO-IRIV), the terahertz effective spectrum is screened twice to form the terahertz feature space. After that, the optimal regularization parameter and regularization solution methods are selected, and a sparse representation classification model is established. The accuracy of cucumber powdery mildew identification under the terahertz scale is 87.78%. The extraction and analysis methods of terahertz and hyperspectral feature images are studied, and more details of lesion samples are restored. Hence, the use of hyperspectral and terahertz technology can realize the detection of cucumber powdery mildew, which provides a basis for research on the hyperspectral and terahertz technology in detection of crop diseases. Terahertz radiation ; Pattern recognition (psychology) ; Powdery mildew ; Artificial intelligence ; Smoothing ; Wavelet ; Mathematics ; Feature extraction ; Linear discriminant analysis ; Preprocessor ; Computer science ; Feature (linguistics) ; Optics ; Physics ; Statistics Spectroscopy and Chemometric Analyses ; Advanced Chemical Sensor Technologies ; Powdery Mildew Fungal Diseases
Authors: Xiangyang Liu | Jianchun Chu | Ziwen Zhang | Maogang He
Source: Materials & Design (article, 2022-06-26)
Field: Materials Science — Materials Chemistry

Data-driven multi-objective molecular design of ionic liquid with high generation efficiency on small dataset Ionic liquids (ILs) are promising electrolytes or solvents for numerous applications owing to their unique properties. However, it is a challenge to design the ideal IL with the required properties. Variational autoencoders (VAEs) trained by significantly large datasets have shown good performance in drug discovery. However, low generation efficiency and small sparse datasets prevent their application on IL. In this work, we propose a high generation efficiency molecular design model for IL, which realizes multi-objective optimization on a small dataset. The model combines VAE, multilayer perceptron, and particle swarm optimization for property prediction and molecule optimization. The thermal conductivity and heat capacity of the ILs are chosen as a case to verify the advantages of our model. The results shows that by setting molecular validity judgments to optimization target, 98% output of our method are valid molecules. Besides, the heat capacity and thermal conductivity are improved by 39% and 15%, respectively. Our model improves the applicability to small sparse datasets and the generation efficiency of VAE-like generation model. By multi-objective design ILs for given properties, our model can provide guidance for the design and application of ILs. Particle swarm optimization ; Ionic liquid ; Materials science ; Thermal conductivity ; Computer science ; Multilayer perceptron ; Property (philosophy) ; Process engineering ; Biological system ; Artificial intelligence ; Machine learning ; Artificial neural network Machine Learning in Materials Science ; Computational Drug Discovery Methods ; Process Optimization and Integration
Authors: Freddy L. Figueira | Alessandro D. Trigilio | Yi‐Yang Wu | Yin‐Ning Zhou | Zheng‐Hong Luo | Paul Van Steenberge | Dagmar D’hooge
Source: Chemical Engineering Journal (article, 2022-09-23)
Field: Chemistry — Organic Chemistry

Explicit stochastic modeling of termination chain length dependencies for all disparate radical pairs in single phase free radical induced grafting Polybutadiene ; Radical ; Radical polymerization ; Chain transfer ; Molar mass ; Polymer ; Polymerization ; Polymer chemistry ; Chemistry ; Materials science ; Thermodynamics ; Copolymer ; Physics ; Organic chemistry Advanced Polymer Synthesis and Characterization ; Fuel Cells and Related Materials ; Polymer crystallization and properties
Authors: Ferdows Sajedi | Jafarsadegh Moghaddas
Source: Separation Science and Technology (article, 2022-01-20)
Field: Chemistry — Spectroscopy

Synthetic wastewater treatment of anticancer agents using synthesized hydrophilic silica aerogels In this study, the synthesis and use of highly efficient hydrophilic silica aerogels to remove cytotoxic chemotherapy drugs, Daunorubicin (DAU) and Doxorubicin (DOX), from synthetic pharmaceutical wastewater are reported. DOX/DAU Adsorption studies revealed the high adsorption capacity of the hydrophilic sample. Optimal adsorbent dosage and solution pH for DAU/DOX adsorption was 0.15 g and pH = 10, respectively. Results of kinetic studies demonstrated that the equilibrium time for DAU/DOX adsorption was within 60 minutes, and the pseudo 2nd order model best fitted to the adsorption experimental data. The results of the intra-particle diffusion model showed that the DAU/DOX adsorption process occurs in two stages. The adsorption rate of the first stage is high, and in the next slower stage, the diffusion of particles is controlling stage, and the external diffusion plays an essential role in the adsorption kinetics. Langmuir isotherm best fitted to the experimental data in comparison to the Freundlich isotherm, and it could be stated that the adsorption of DAU/DOX on silica aerogels preferably follows a monolayer process. The current study revealed that adsorption using hydrophilic silica aerogel is a cost-effective process due to relatively low cost precursors and suitable alternative for removing chemotherapeutic drugs from wastewater. Adsorption ; Chemistry ; Aerogel ; Diffusion ; Freundlich equation ; Chromatography ; Langmuir adsorption model ; Chemical engineering ; Wastewater ; Daunorubicin ; Monolayer ; Langmuir ; Kinetics ; Nuclear chemistry ; Organic chemistry ; Chemotherapy ; Surgery ; Biochemistry ; Waste management Aerogels and thermal insulation ; Adsorption and biosorption for pollutant removal ; Mesoporous Materials and Catalysis
Authors: Chijin Zhang | Andrew Ng Kay Lup | Lixia Yan | Xiang Feng | Binbo Jiang | Zuwei Liao | Jingdai Wang | Yongrong Yang
Source: Industrial & Engineering Chemistry Research (article, 2022-01-31)
Field: Chemistry — Inorganic Chemistry

Kinetic Perspective on Methanol to Propylene Process via HZSM-5 Catalyst: Balancing between Reaction and Diffusion The methanol-to-propylene (MTP) reaction was analyzed in its intrinsic kinetics, diffusion, and reaction–diffusion aspects for maximized propylene yield. An intrinsic MTP kinetic model was introduced to account for the combined path of hydrocarbon pool and dual-cycle mechanisms of the MTP reaction over HZSM-5 catalyst. The MTP reaction was performed under several olefin cofeeding cases to study the effects of olefin recycling on the MTP mechanism and propylene production. Analyses on olefin cofeeding have shown to improve propylene yield by 10–20% as the added olefins enhance olefin methylation and cracking rates for higher propylene production. Development of a reaction–diffusion model also showed the recommended temperature use of 480 °C for optimum reaction and diffusion rates within the HZSM-5 catalyzed MTP process. These findings provide important insights for future works on the optimum design of the HZSM-5 catalyzed MTP process with an olefin recycling feature. Olefin fiber ; Methanol ; Catalysis ; Yield (engineering) ; Chemistry ; Diffusion ; Propene ; Chemical engineering ; Reaction rate ; Organic chemistry ; Materials science ; Thermodynamics ; Composite material Zeolite Catalysis and Synthesis ; Catalysis and Hydrodesulfurization Studies ; Catalytic Processes in Materials Science
Authors: Yunyi Shan | Wenjie Lu | Juqun Xi | Yayun Qian
Source: Frontiers in Chemistry (review, 2022-08-29)
Field: Materials Science — Materials Chemistry

Biomedical applications of iron sulfide-based nanozymes Nanozymes have attracted great interest owing to their marvelous advantages, such as high stability, facile preparation, and high tunability. In particular, iron sulfide-based nanozymes (termed as ISNs), as one of the most researched nanomaterials with versatile enzyme-mimicking properties, have proved their potential in biomedical applications. In this review, we briefly summarize the classification, catalytic mechanisms of ISNs and then principally introduce ISNs' biomedical applications in biosensors, tumor therapy, antibacterial therapy, and others, demonstrating that ISNs have promising potential for alleviating human health. Iron sulfide ; Sulfide ; Nanotechnology ; Chemistry ; Environmental science ; Materials science ; Metallurgy ; Sulfur Advanced Nanomaterials in Catalysis ; Nanocluster Synthesis and Applications ; Nanoplatforms for cancer theranostics
Authors: Pamela Berilyn So | Chen-Yu Liu | Yu-Lun Lai | Cheng‐Shiuan Lee | Chia‐Her Lin
Source: Materials Advances (article, 2022-01-01)
Field: Chemistry — Inorganic Chemistry

MOF@PVA beads for dynamic and low concentration VOC capture A universal method for MOF@PVA bead preparation for efficient dynamic low concentration VOC adsorption. Adsorption ; Bead ; Chemical engineering ; Chemistry ; Materials science ; Chromatography ; Organic chemistry ; Composite material ; Engineering Metal-Organic Frameworks: Synthesis and Applications ; Gas Sensing Nanomaterials and Sensors ; Catalytic Processes in Materials Science
Authors: Luca Mastroianni | Zuzana Vajglová | Kari Eränen | Markus Peurla | Martino Di Serio | Dmitry Yu. Murzin | Vincenzo Russo | Tapio Salmi
Source: Chemical Engineering Science (article, 2022-07-19)
Field: Materials Science — Materials Chemistry

Microreactor technology in experimental and modelling study of alcohol oxidation on nanogold Selective oxidation of methanol, ethanol, 1-propanol and 1-butanol to corresponding aldehydes was performed in a microreactor in the presence of a Au/γ-Al2O3 coated catalyst. Nanoparticle size distribution, acidity, specific surface area and the average pore size as well as uniformity and thickness of the coating layer were evaluated with relevant characterization techniques. The experiments were designed to reveal the effect of temperature, residence time and oxygen-to-alcohol ratio on both alcohol conversion and product distribution. Stability and repeatability of the coating procedure was successfully demonstrated. To describe the reaction kinetics, plausible kinetic equations were implemented in a pseudo-homogeneous plug flow model, which turned out to be an adequate approximation to describe the flow pattern in the microreactor. Non-linear regression analysis enabled the determination of the rate and adsorption parameters included in the kinetic model. An advanced kinetic and mass transfer model was developed to reveal the impact of the diffusion inside the catalytic washcoat layer, confirming that molecular diffusion is not a limiting factor for alcohol oxidation in the microreactor. Microreactor ; Chemistry ; Diffusion ; Catalysis ; Mass transfer ; Chemical engineering ; Batch reactor ; Coating ; Mass transfer coefficient ; Catalytic oxidation ; Chromatography ; Thermodynamics ; Organic chemistry Catalytic Processes in Materials Science ; Innovative Microfluidic and Catalytic Techniques Innovation ; Catalysis and Oxidation Reactions
Authors: Shih-Ying Hsiao | Shu-Wen You | Can Wang | Jiguang Deng | Hsing‐Cheng Hsi
Source: Aerosol and Air Quality Research (article, 2022-01-01)
Field: Materials Science — Materials Chemistry

Adsorption of Volatile Organic Compounds and Microwave Regeneration on Self-prepared High-surface-area Beaded Activated Carbon Self-prepared beaded activated carbons (SBAC) were derived from carbonized phenolic formaldehyde (PF) resins through an optimal activation procedure (900°C for 4 h) using CO2 and compared with a commercial BAC (termed KBAC) over physicochemical properties, adsorption performance against methyl ethyl ketone (MEK) and toluene (TOL), and their regenerability. Langmuir, Freundlich, and Dubinin‒Radushkevich (D‒R) isotherm models showed good fitting results. The isosteric heat of adsorption was calculated using the Clausius-Clapeyron equation; the parameters obtained from the D‒R isotherm indicate that the physisorption predominates the adsorption process. Microwave heating was applied to regenerate the saturated adsorbents to examine the effect of irradiation power and heating time on the desorption behavior. Within 12 min of microwave irradiation, excellent desorption efficiencies were shown, reaching 110 ± 14.4%, 104 ± 2.6%, 90.2 ± 2.3%, and 85.5 ± 5.7% for MEK-SBAC, MEK-KBAC, TOL-SBAC, and TOL-KBAC samples, respectively. Kinetic models were further employed to illustrate the desorption behavior, showing that intraparticle diffusion in SBAC and KBAC was the rate-limiting step during microwave heating. The core kinetic parameters could provide insights for lab-scale or practical engineering scale design. In conclusion, this study demonstrates the excellent adsorption performance of SBAC and the feasibility of microwave regeneration of BACs. Adsorption ; Desorption ; Physisorption ; Chemistry ; Activated carbon ; Freundlich equation ; Chemical engineering ; Carbonization ; Diffusion ; Langmuir ; Microwave ; Nuclear chemistry ; Organic chemistry ; Chromatography ; Thermodynamics Covalent Organic Framework Applications ; Chemical Synthesis and Reactions ; Catalytic Processes in Materials Science
Authors: Silvia Escudero-Curiel | Marta Pazos | M.Á. Sanromán
Source: Journal of Molecular Liquids (article, 2022-04-04)
Field: Materials Science — Materials Chemistry

Sustainable regeneration of a honeycomb carbon aerogel used as a high-capacity adsorbent for Fluoxetine removal Pharmaceuticals and personal care products (PPCPs) harm ecosystems and human health. The focus is now being put on regulating discharges at wastewater treatment plants (WWTPs). Stressful and lonely lifestyles, accentuated by the COVID-19 outbreak, have led to an increase in the consumption of antidepressants, particularly in the form of Fluoxetine (FLX). A highly effective process for the removal of PPCPs is of key importance for the economic feasibility of the process in the industry. Consequently, a high-capacity adsorption/regeneration system is crucial to solving this problem. In this study, the removal of FLX by an adsorption process and the subsequent in situ regeneration of the adsorbent was evaluated in successive cycles. NQ40 honeycomb 3D carbon aerogel was employed as a high-capacity adsorbent, obtaining uptakes of 125.24 mg/g. A detailed study of NQ40 and the mechanisms governing the adsorption process was conducted, with chemisorption and intra-particle diffusion playing the main role. A Fenton and a Fenton-like process with peroxymonosulfate (PMS) were evaluated for regeneration purposes, finding hydrogen peroxide to be more efficient in removing a high concentration of FLX. A regeneration capacity of 98.85% was achieved in the first NQ40 adsorption-regeneration cycle and 98.04% in the second one, without negatively affecting the structural characteristics of NQ40. Therefore, with a high porosity, low density, high biocompatibility, high chemical stability and 3D structural stability, this aerogel is at the forefront of novel high-capacity adsorbent materials for industrial-scale use in WWTPs. Adsorption ; Aerogel ; Regeneration (biology) ; Activated carbon ; Chemical engineering ; Pulp and paper industry ; Chemistry ; Materials science ; Waste management ; Nanotechnology ; Organic chemistry Covalent Organic Framework Applications ; Advanced Photocatalysis Techniques ; Adsorption and biosorption for pollutant removal
Authors: Maria‐Magdalena Titirici | Petra Ágota Szilágyi
Source: Materials Advances (article, 2022-01-01)
Field: Chemistry — Inorganic Chemistry

Hydroxide ion-conducting metal–organic frameworks for anion-exchange membrane applications Metal–organic frameworks are promising materials for ion-exchange membrane applications. This review paper examines their current status and potential to meet the rigorous ion-conductivity requirements, while identifying promising approaches for improvement. Membrane ; Conductivity ; Hydroxide ; Ion ; Ion exchange ; Metal-organic framework ; Materials science ; Metal hydroxide ; Current (fluid) ; Metal ; Nanotechnology ; Inorganic chemistry ; Chemistry ; Engineering ; Metallurgy ; Organic chemistry ; Electrical engineering Metal-Organic Frameworks: Synthesis and Applications ; Fuel Cells and Related Materials ; Covalent Organic Framework Applications
Authors: Kacper J. Lachowski | Kiran Vaddi | Nada Y. Naser | François Baneyx | Lilo D. Pozzo
Source: Digital Discovery (article, 2022-01-01)
Field: Materials Science — Biomaterials

Multivariate analysis of peptide-driven nucleation and growth of Au nanoparticles The design space of sequence defined molecules for inorganic nanoparticle synthesis is exceedingly large. We present an experimental and data analysis workflow for studying the effects of peptide modification on Au nanoparticle synthesis outcomes. Nanoparticle ; Nucleation ; Peptide ; Nanotechnology ; Workflow ; Sequence (biology) ; Multivariate statistics ; Chemistry ; Materials science ; Computer science ; Biochemistry ; Organic chemistry ; Database Diatoms and Algae Research ; Advanced biosensing and bioanalysis techniques ; Nanocluster Synthesis and Applications
Authors: Taimei Cai | Huijie Chen | Lihua Yao | Hailong Peng
Source: International Journal of Molecular Sciences (article, 2022-12-30)
Field: Chemistry — Analytical Chemistry

3D Hierarchical Porous and N-Doped Carbonized Microspheres Derived from Chitin for Remarkable Adsorption of Congo Red in Aqueous Solution A novel adsorbent of N-doped carbonized microspheres were developed from chitin (N-doped CM-chitin) for adsorption of Congo red (CR). The N-doped CM-chitin showed spherical shape and consisted of carbon nanofibers with 3D hierarchical architecture. There were many micro/nano-pores existing in N-doped CM-chitin with high surface area (455.703 m<sup>2</sup> g<sup>-1</sup>). The N element was uniformly distributed on the carbon nanofibers and formed with oxidize-N graphitic-N, pyrrolic-N, and pyridinic-N. The N-doped CM-chitin showed excellent adsorption capability for CR and the maximum adsorption amount was approximate 954.47 mg g<sup>-1</sup>. The π-π/n-π interaction, hydrogen-bond interactions, and pore filling adsorption might be the adsorption mechanisms. The adsorption of N-doped CM-chitin was considered as a spontaneous endothermic adsorption process, and which well conformed to the pseudo-second-order kinetic and Langmuir isotherm model. The N-doped CM-chitin exhibited an effective adsorption performance for dynamic CR water with good reusability. Therefore, this work provides new insights into the fabrication of a novel N-doped adsorbent from low-cost and waste biomasses. Carbonization ; Chitin ; Microsphere ; Aqueous solution ; Adsorption ; Congo red ; Porosity ; Chemical engineering ; Chitosan ; Chemistry ; Nanotechnology ; Materials science ; Organic chemistry Dye analysis and toxicity ; Electrochemical sensors and biosensors ; Adsorption and biosorption for pollutant removal
Authors: Ali Asaad | F. Hubert | Baptiste Dazas | Angélina Razafitianamaharavo | Julien Brunet | Martin A. Glaus | S. Savoye | Eric Ferrage | Emmanuel Tertre
Source: Applied Clay Science (article, 2022-04-19)
Field: Materials Science — Biomaterials

A baseline study of mineralogical and morphological properties of different size fractions of illite du Puy Illite ; Clay minerals ; Kaolinite ; Mineralogy ; Geology ; Mineral ; Raw material ; Particle size ; Geochemistry ; Chemistry Clay minerals and soil interactions ; Soil and Unsaturated Flow ; Therapeutic Uses of Natural Elements