jablonkagroup/rise_ai_scientists huggingface dataset:
Authors: Si-Hyeong Jang | Jeomhwa Han | Junggun Cho | Jaehoon Jung | Seul Ki Lee | Dongyong Lee | Jin Gook Kim
Source: Horticulturae (article, 2023-12-28)
Field: Chemistry — Analytical Chemistry

Estimation of Apple Leaf Nitrogen Concentration Using Hyperspectral Imaging-Based Wavelength Selection and Machine Learning In apple cultivation, the total nitrogen content is an important indicator of plant growth, fruit quality, and yield. Timely monitoring of growth becomes imperative, since an imbalance, either in deficiency or excess nitrogen, can result in physiological disorders, adversely impacting both the quantity and quality of fruit. Leaf nitrogen content can be determined using simple chlorophyll meters or destructive testing; however, these methods are time-consuming. However, by employing spectral imaging technology, it is possible to swiftly predict leaf nitrogen content. This study estimated the total nitrogen content in apple trees via hyperspectral imaging and machine learning-based regression analysis (partial least-squares regression (PLSR), support vector regression (SVR), and eXtreme gradient boosting regression (XGBoost). Additionally, to reduce computational costs and improve reproducibility, spectral binning was divided into three stages (4, 8, and 16 bins), and models were compared with a 2-binning estimation model. The analysis focused on green, red, red edge, and near-infrared (NIR) spectra, with 5–10 selected wavelengths, and the SVR-based prediction model showed a similar or greater performance to that of the full spectrum. At 4- and 8-binning, the selected wavelengths were similar to those at 2-binning, maintaining similar prediction model performance. However, at 16 bp, the performance of the prediction model decreased owing to spectral data loss, leading to a significant reduction in wavelengths for nitrogen content estimation. These results can support informed nitrogen fertilization decisions, enabling precise, real-time monitoring of nitrogen content for enhanced plant growth, fruit quality, and yield in apple trees. Additionally, the selected wavelengths can be considered in the development of new types of multispectral sensors. Hyperspectral imaging ; Partial least squares regression ; Nitrogen ; Support vector machine ; Mathematics ; Least squares support vector machine ; Artificial intelligence ; Computer science ; Chemistry ; Statistics Spectroscopy and Chemometric Analyses ; Leaf Properties and Growth Measurement ; Remote Sensing in Agriculture
Authors: Niveda Sundararaman | Archana Bhat | Vidya Venkatraman | Aleksandra Binek | Zachary Dwight | Nethika R. Ariyasinghe | Sean Escopete | Sandy Joung | Susan Cheng | Sarah J. Parker | Justyna Fert‐Bober | Jennifer E. Van Eyk
Source: Journal of Proteome Research (article, 2023-01-25)
Field: Chemistry — Spectroscopy

BIRCH: An Automated Workflow for Evaluation, Correction, and Visualization of Batch Effect in Bottom-Up Mass Spectrometry-Based Proteomics Data Recent surges in large-scale mass spectrometry (MS)-based proteomics studies demand a concurrent rise in methods to facilitate reliable and reproducible data analysis. Quantification of proteins in MS analysis can be affected by variations in technical factors such as sample preparation and data acquisition conditions leading to batch effects, which adds to noise in the data set. This may in turn affect the effectiveness of any biological conclusions derived from the data. Here we present Batch-effect Identification, Representation, and Correction of Heterogeneous data (BIRCH), a workflow for analysis and correction of batch effect through an automated, versatile, and easy to use web-based tool with the goal of eliminating technical variation. BIRCH also supports diagnosis of the data to check for the presence of batch effects, feasibility of batch correction, and imputation to deal with missing values in the data set. To illustrate the relevance of the tool, we explore two case studies, including an iPSC-derived cell study and a Covid vaccine study to show different context-specific use cases. Ultimately this tool can be used as an extremely powerful approach for eliminating technical bias while retaining biological bias, toward understanding disease mechanisms and potential therapeutics. Workflow ; Computer science ; Data mining ; Context (archaeology) ; Batch processing ; Database Advanced Proteomics Techniques and Applications ; Metabolomics and Mass Spectrometry Studies ; Bioinformatics and Genomic Networks
Authors: Shuaib A. Balogun | Yi Ren | Ryan P. Lively | Mark D. Losego
Source: Physical Chemistry Chemical Physics (article, 2023-01-01)
Field: Materials Science — Ceramics and Composites

Interpreting inorganic compositional depth profiles to understand the rate-limiting step in vapor phase infiltration processes Vapor phase infiltration (VPI) is a post-polymerization modification technique that infuses inorganics into polymers to create organic-inorganic hybrid materials with new properties. Much is yet to be understood about the chemical kinetics underlying the VPI process. The aim of this study is to create a greater understanding of the process kinetics that govern the infiltration of trimethyl aluminum (TMA) and TiCl<sub>4</sub> into PMMA to form inorganic-PMMA hybrid materials. To gain insight, this paper initially examines the predicted results for the spatiotemporal concentrations of inorganics computed from a recently posited reaction-diffusion model for VPI. This model provides insight on how the Damköhler number (reaction <i>versus</i> diffusion rates) and non-Fickian diffusional processes (hindering) that result from the material transforming from a polymer to a hybrid can affect the evolution of inorganic concentration depth profiles with time. Subsequently, experimental XPS depth profiles are collected for TMA and TiCl<sub>4</sub> infiltrated PMMA films at 90 °C and 135 °C. The functional behavior of these depth profiles at varying infiltration times are qualitatively compared to various computed predictions and conclusions are drawn about the mechanisms of each of these processes. TMA infiltration into PMMA appears to transition from a diffusion-limited process at low temperatures (90 °C) to a reaction-limited process at high temperatures (135 °C) for the film thicknesses investigated here (200 nm). While TMA appears to fully infiltrate these 200 nm PMMA films within a few hours, TiCl<sub>4</sub> infiltration into PMMA is considerably slower, with full saturation not occurring even after 2 days of precursor exposure. Infiltration at 90 °C is so slow that no clear conclusions about mechanism can be drawn; however, at 135 °C, the TiCl<sub>4</sub> infiltration into PMMA is clearly a reaction-limited process, with TiCl<sub>4</sub> permeating the entire thickness (at low concentrations) within only a few minutes, but inorganic loading continuously increasing in a uniform manner over a course of 2 days. Near-surface deviations from the uniform-loading expected for a reaction-limited process also suggest that diffusional hindering is high for TiCl<sub>4</sub> infiltration into PMMA. These results demonstrate a new, <i>ex situ</i> analysis approach for investigating the rate-limiting process mechanisms for vapor phase infiltration. Infiltration (HVAC) ; X-ray photoelectron spectroscopy ; Kinetics ; Polymerization ; Polymer ; Limiting ; Saturation (graph theory) ; Materials science ; Chemical engineering ; Diffusion ; Diffusion process ; Chemistry ; Composite material ; Thermodynamics Advanced ceramic materials synthesis ; Polymer crystallization and properties ; Concrete and Cement Materials Research
Authors: Aiping Hao | Zhenyu Fu | Jianhan Huang
Source: Separation and Purification Technology (article, 2023-02-08)
Field: Materials Science — Materials Chemistry

Acrylate-functionalized hyper-cross-linked polymers: Effect of the porogens in the polymerization on their porosity and adsorption from aqueous solution Polymerization ; Adsorption ; Polymer ; Acrylate ; Materials science ; Polymer chemistry ; Chemical engineering ; Aqueous solution ; Copolymer ; Porosity ; Suspension polymerization ; Chemistry ; Organic chemistry ; Composite material Covalent Organic Framework Applications ; Metal-Organic Frameworks: Synthesis and Applications ; Advanced Polymer Synthesis and Characterization
Authors: Md. Shahinoor Islam | Hridoy Roy | Tasnim Ahmed | Shakhawat H. Firoz | Scott X. Chang
Source: Chemosphere (article, 2023-08-14)
Field: Chemistry — Organic Chemistry

Surface-modified graphene oxide-based composites for advanced sequestration of basic blue 41 from aqueous solution Graphene ; Aqueous solution ; Oxide ; Composite material ; Materials science ; Surface (topology) ; Chemical engineering ; Chemistry ; Nanotechnology ; Geometry ; Organic chemistry ; Metallurgy ; Mathematics Nanomaterials for catalytic reactions ; Adsorption and biosorption for pollutant removal ; Graphene and Nanomaterials Applications
Authors: Zihang Qiu | Constanze N. Neumann
Source: ACS Organic & Inorganic Au (article, 2023-10-25)
Field: Chemistry — Inorganic Chemistry

Influence of Cage Effects in Directing the Outcome of C–X Bond Forming Reactions Radical reactions have recently experienced a resurgence in organic chemistry after many decades of being considered to be too unselective to offer a viable solution for complex synthetic problems. Radical intermediates often have a number of different reaction pathways available to them that are all associated with insubstantial reaction barriers so that reaction outcomes can be controlled by proximity and dynamics. Cage effects consist of the effect of the surrounding medium, such as the solvent or the enzyme pocket, on the movement of radical intermediates and the medium's resulting influence over reaction outcomes and selectivity. Cage effects substantially affect the outcome of all transformations in condensed phases, which feature the intermediacy of radical pairs, and a suitable choice of the cage should thus constitute a key optimization parameter for radical reactions. This Perspective provides an overview of key aspects of the cage effect that can be of importance in synthetic chemistry and highlights its role in a number of recently reported transformations that forge C-X bonds via the intermediacy of radicals. Cage ; Outcome (game theory) ; Bond ; Chemistry ; Crystallography ; Materials science ; Business ; Structural engineering ; Engineering ; Economics Metal-Catalyzed Oxygenation Mechanisms ; Synthesis and Catalytic Reactions ; Oxidative Organic Chemistry Reactions
Authors: Murad. M. Qronfla | Bassem Jamoussi | Radhouane Chakroun
Source: Polymers (article, 2023-05-21)
Field: Chemistry — Analytical Chemistry

Synthesis and Characterization of a New Molecularly Imprinted Polymer for Selective Extraction of Mandelic Acid Metabolite from Human Urine as a Biomarker of Environmental and Occupational Exposures to Styrene 4-Vinylpyridine molecularly imprinted polymer (4-VPMIP) microparticles for mandelic acid (MA) metabolite as a major biomarker of exposure to styrene (S) were synthesized by bulk polymerization with a noncovalent approach. A common mole ratio of 1:4:20 (i.e., metabolite template: functional monomer: cross-linking agent, respectively) was applied to allow the selective solid-phase extraction of MA in a urine sample followed by high-performance liquid chromatography-diode array detection (HPLC-DAD). In this research, the 4-VPMIP components were carefully selected: MA was used as a template (T), 4-Vinylpyridine (4-VP) as a functional monomer (FM), ethylene glycol dimethacrylate (EGDMA) as a cross-linker (XL), and azobisisobutyronitrile (AIBN) as an initiator (I) and acetonitrile (ACN) as a porogenic solvent. Non-imprinted polymer (NIP) which serves as a "control" was also synthesized simultaneously under the same condition without the addition of MA molecules. Fourier transform infrared (FT-IR) spectroscopy and scanning electron microscopy (SEM) were used to characterize the imprinted and nonimprinted polymer to explain the structural and morphological characteristics of the 4-VPMIP and surface NIP. The results obtained from SEM depicted that the polymers were irregularly shaped microparticles. Moreover, MIPs surfaces had cavities and were rougher than NIP. In addition, all particle sizes were less than 40 µm in diameter. The IR spectra of 4-VPMIPs before washing MA were a little different from NIP, while 4-VPMIP after elution had a spectrum that was almost identical to the NIP spectrum. The adsorption kinetics, isotherms, competitive adsorption, and reusability of 4-VPMIP were investigated. 4-VPMIP showed good recognition selectivity as well as enrichment and separation abilities for MA in the extract of human urine with satisfactory recoveries. The results obtained in this research imply that 4-VPMIP might be used as a sorbent for MA solid-phase extraction (MISPE), for the exclusive extraction of MA in human urine. Mandelic acid ; Molecularly imprinted polymer ; Metabolite ; Chromatography ; Urine ; Biomarker ; Extraction (chemistry) ; Chemistry ; Styrene ; Molecular imprinting ; Environmental chemistry ; Organic chemistry ; Polymer ; Biochemistry ; Selectivity Analytical chemistry methods development ; Analytical Chemistry and Chromatography ; Pesticide Residue Analysis and Safety
Authors: Ahmed K. Hady | Medhat E. Owda | Ragab Abouzeid | Hassan Shehata | Ahmed S. Elzaref | Ahmed S. Elfeky
Source: Biomass Conversion and Biorefinery (article, 2023-11-25)
Field: Materials Science — Biomaterials

Harnessing the potential of modified cellulosic pumpkin seed hulls as affordable biosorbents for cationic dye removal from aqueous solutions: adsorption kinetics and isotherm studies Abstract This investigation focuses on examining the adsorption behavior of crystal violet dye on cellulose (CS) and its modified forms, including cellulose loaded with nicotinic acid (CSN) and cellulose loaded with thiourea (CST). Batch experiments were performed to analyze the adsorption process, while various characterization techniques, such as Fourier-transform infrared spectroscopy (FTIR), X-ray diffraction analysis (XRD), Brunauer–Emmett–Teller (BET), scanning electron microscopy (SEM), and thermogravimetric analysis (TGA), were utilized to assess the structural and morphological changes in the cellulose materials. The findings reveal that the adsorption process follows a pseudo-second-order kinetic model, indicating a chemical adsorption mechanism. Additionally, the Langmuir isotherm model suggests monolayer adsorption on cellulose surfaces. Thermodynamic analysis demonstrates that the adsorption process is spontaneous and exothermic for CS and CSN, whereas it is endothermic for CST. The characterization techniques employed provide valuable insights into the structural modifications and porous properties of cellulose materials. Overall, this study underscores the potential of modified cellulose materials to effectively remove dyes in wastewater treatment applications. Notably, thiourea-loaded cellulose CST exhibits superior adsorption capacity with removal percentages of 78.2% compared to CS and CSN, whose removal percentages were 76.45% and 76.72%, respectively, suggesting the promising role of CST in dye removal. These findings contribute to a comprehensive understanding of crystal violet dye adsorption on cellulose and its modified forms, thereby paving the way for future research on the application of modified cellulose materials in wastewater treatment processes. Adsorption ; Cellulose ; Thermogravimetric analysis ; Langmuir adsorption model ; Crystal violet ; Fourier transform infrared spectroscopy ; Chemical engineering ; Chemistry ; Materials science ; Thiourea ; Cellulose fiber ; Aqueous solution ; Endothermic process ; Nuclear chemistry ; Organic chemistry Advanced Cellulose Research Studies ; Adsorption and biosorption for pollutant removal ; Nanomaterials for catalytic reactions
Authors: Zhiliang Chen | Peng Zhang | Kevin G. Brown | H.A. van der Sloot | Johannes Meeussen | Andrew C. Garrabrants | Xinyue Wang | Rossane Delapp | David S. Kosson
Source: Journal of Hazardous Materials (article, 2023-02-13)
Field: Chemistry — Inorganic Chemistry

Impact of oxidation and carbonation on the release rates of iodine, selenium, technetium, and nitrogen from a cementitious waste form Carbonation ; Leaching (pedology) ; Chemistry ; Cementitious ; Carbonatation ; Selenium ; Solubility ; Environmental chemistry ; Metallurgy ; Materials science ; Cement ; Environmental science ; Soil water ; Soil science Radioactive element chemistry and processing ; Nuclear materials and radiation effects ; Chemical Synthesis and Characterization
Authors: Krzysztof Kuśmierek | Andrzej Świ Ątkowski | Tomasz Kotkowski | Robert Cherbański | Eugeniusz Molga
Source: Chemical and Process Engineering New Frontiers (article, 2023-11-06)
Field: Materials Science — General Materials Science

Adsorption of bisphenol a from aqueous solutions by activated tyre pyrolysis char – Effect of physical and chemical activation This paper aims to show the effect of activation method of tyre pyrolysis char (TPC) on adsorption of bisphenol A (BPA) from aqueous solutions.The TPC was produced from end-of-life-tyres (ELT) feedstock in a pilot plant at 773 K. Activation was accomplished using two classical methods: physical activation with CO 2 and chemical activation with KOH.The two produced adsorbents had pores ranging from micro-to macropores.Distinct differences in the BET surface areas and pore volumes between the adsorbents were displayed showing better performance of the chemically activated adsorbent for adsorption of BPA from water.The results of the kinetic studies showed that the adsorption of BPA followed pseudo-second-order kinetic model.The Freundlich, Langmuir, Langmuir-Freundlich and Redlich-Peterson isotherm equations were used for description of the adsorption data.The Langmuir-Freundlich isotherm model best fits the experimental data for the BPA adsorption on both adsorbents.The Langmuir-Freundlich monolayer adsorption capacity, q mLF , obtained for the CO 2 -activated tyre pyrolysis char (AP-CO 2 ) and KOH-activated tyre pyrolysis char (AP-KOH) were 0.473 and 0.969 mmol g -1 , respectively. Char ; Adsorption ; Aqueous solution ; Pyrolysis ; Chemical engineering ; Chemistry ; Bisphenol A ; Materials science ; Organic chemistry ; Epoxy Material Properties and Applications
Authors: Neil Panchal | Vipul M. Vaghela
Source: Oriental Journal Of Chemistry (article, 2023-06-30)
Field: Chemistry — Organic Chemistry

From Molecules to Medicine: The Remarkable Pharmacological Odyssey of Quinoline and It's Derivatives Quinoline, a nitrogen-containing heterocyclic molecule, has emerged as an important scaffold in medicinal chemistry due to its diverse pharmacological effects. The fused quinazoline nucleus in particular has garnered attention for its potent properties, including antibacterial, antiviral, anti-cancer, anti-inflammatory, antioxidant, and anticonvulsant effects. The mechanism of action of these quinoline derivatives is specific to their pharmacological activity. Researchers have studied the chemical and pharmacological properties of quinoline derivatives extensively, with a focus on their anticancer activity. Their ability to bind with DNA, impede DNA synthesis, and cause oxidative stress has made them promising candidates for cancer therapy. The quinoline nucleus's unique chemical structure and flexibility of substituents provide a vital component in drug discovery research. This review article provides a comprehensive synthesis of the chemical and pharmacological properties of quinoline derivatives. The study highlights the immense potentiality of this ring system and their pharmacological scaffold. The review covers the diverse biological activity of quinoline derivatives and their mechanism of action, including their effects on DNA synthesis, cell division, virus replication, adhesion to host cells, cytokine generation, gene modulation, free radical scavenging, and neurotransmitter activation. The ability to modify the quinoline nucleus with different substituents around the centroid has made it a privileged scaffold for researchers to work with. Researchers have created novel therapeutic compounds with improved pharmacological characteristics, leading to innovative therapies for various disorders. Further research into synthesis, reactions, and pharmacological effects of quinoline derivatives can pave the way for the development of new drugs. The article specifically focuses on the anticancer activity of quinoline derivatives, highlighting their potential as a viable clinical candidate for cancer therapy. The review emphasizes the importance of the quinoline nucleus as a key scaffold for drug discovery research and encourages further exploration of its chemical and pharmacological properties. In conclusion, this review article provides a comprehensive overview of the immense potential of quinoline derivatives and their significance in medicinal chemistry research. Quinoline ; Chemistry ; Drug discovery ; Mechanism of action ; Combinatorial chemistry ; Pharmacology ; Biochemistry ; Biology ; In vitro ; Organic chemistry Quinazolinone synthesis and applications ; Synthesis and biological activity ; Synthesis and Characterization of Heterocyclic Compounds
Authors: Agnishwar Girigoswami | Pemula Gowtham | Karthick Harini | Anbazhagan Thirumalai | Pragya Pallavi | Koyeli Girigoswami
Source: ADMET & DMPK (review, 2023-05-08)
Field: Materials Science — Materials Chemistry

Synthetic routes to theranostic applications of carbon-based quantum dots The present article discussed the role, importance, and recent advancements in the synthesis of CDs, by using various approaches giving importance to the hydrothermal process. Recent investigations, their mechanism, and theranostic applications have also been reported. Quantum dot ; Carbon quantum dots ; Nanotechnology ; Carbon fibers ; Materials science ; Computer science ; Composite material ; Composite number Carbon and Quantum Dots Applications ; Graphene research and applications ; Graphene and Nanomaterials Applications
Authors: Frédéric Dumur
Source: Polymers (review, 2023-10-24)
Field: Chemistry — Organic Chemistry

Recent Advances in Monocomponent Visible Light Photoinitiating Systems Based on Sulfonium Salts During the last decades, multicomponent photoinitiating systems have been the focus of intense research efforts, especially for the design of visible light photoinitiating systems. Although highly reactive three-component and even four-component photoinitiating systems have been designed, the complexity to elaborate such mixtures has incited researchers to design monocomponent Type II photoinitiators. Using this approach, the photosensitizer and the radical/cation generator can be combined within a unique molecule, greatly simplifying the elaboration of the photocurable resins. In this field, sulfonium salts are remarkable photoinitiators but these structures lack absorption in the visible range. Over the years, various structural modifications have been carried out in order to redshift their absorptions in the visible region. In this work, an overview of the different sulfonium salts activable under visible light and reported to date is proposed. Sulfonium ; Visible spectrum ; Photochemistry ; Materials science ; Nanotechnology ; Chemistry ; Salt (chemistry) ; Optoelectronics ; Organic chemistry Photopolymerization techniques and applications ; Photochromic and Fluorescence Chemistry ; Advanced Photocatalysis Techniques