jablonkagroup/rise_ai_scientists huggingface dataset:
Authors: Emil Obeid | Hamdi Chaouk | Rabih Mezher | Eddie Gazo Hanna | Omar Mouhtady | Jalal Halwani | Khaled Younes
Source: Gels (article, 2023-11-28)
Field: Chemistry — Spectroscopy

Towards Understanding Aerogels’ Effect on Construction Materials: A Principal Component Analysis Approach This study investigates the applicability of Principal Component Analysis (PCA) for distinguishing construction materials. The approach enhances data presentation, revealing distinct clusters and variable impacts on materials. This perspective provides valuable insights into concrete materials, guiding materials science and engineering practices. Our findings show the capacity of PCA to show a clear distinction between concrete and non-concrete composites. Compressive strength significantly affects certain composites, being influenced by aerogel loading. The peculiar role of aerogel density among the other factors is attributed to their possession of the smallest thermal conductivity. To address moderate total variance of PCA, segregation into concrete (C) and non-concrete (NC) categories is explored, offering a more robust distinction and higher clustering. Concrete materials show higher variance, emphasizing the effectiveness of the segregation approach. PCA highlights aerogel density's influence on thermal conductivity on concrete materials. For non-concrete materials, a moderately higher variance is noted, emphasizing the critical role of aerogel-related properties (size and density). These findings underscore the importance of aerogel characteristics in shaping material behaviour. Aerogel ; Principal component analysis ; Materials science ; Thermal conductivity ; Compressive strength ; Variance (accounting) ; Cluster analysis ; Computer science ; Composite material ; Artificial intelligence Aerogels and thermal insulation ; Building materials and conservation ; Hygrothermal properties of building materials
Authors: Awais Khan | Hafsa Jamshaid | Rajesh Mishra | Vijay Chandan | Viktor Kolář | Petr Jirků | Miroslav Müller | Shabnam Nazari | Tatiana Ivanova | Tanveer Hussain
Source: Materials (article, 2023-11-25)
Field: Materials Science — Polymers and Plastics

An Analysis of the Performance and Comfort Properties of Fire-Protective Material by Using Inherently Fire-Retardant Fibers and Knitting Structures This paper investigates the development of fabric materials using several blends of inherently fire-resistant (FR) fibers and various knitted structures. The samples are evaluated with respect to their performance and comfort-related properties. Inherently fire-resistant fibers, e.g., Nomex, Protex, carbon and FR viscose, were used to develop different structures of knitted fabrics. Cross-miss, cross-relief, and vertical tubular structures were knitted by using optimum fiber blend proportions and combinations of stitches. Several important aspects of the fabric samples were investigated, e.g., their physical, mechanical and serviceability performance. Thermo-physiological and tactile/touch-related comfort properties were evaluated in addition to flame resistance performance. An analysis of mechanical performance indicated that the knitted structure has a significant influence on the tensile strength, bursting strength and pilling resistance. The cross-relief structure proved to be the strongest followed by the cross-miss and vertical tubular structures. The FR station suits made from 70:30 Protex/Nomex exhibited the best combination of tensile and bursting strength; therefore, this material is recommended for making a stable and durable station suit. Interestingly, it was also concluded from the experimental study that knitted samples with a cross-relief structure exhibit the best fire-resistance performance. Fiber blends of 70:30 Protex/Nomex and 70:30 Nomex/carbon were found to be optimum in terms of overall performance. The best flame resistance was achieved with Nomex:carbon fiber blends. These results were confirmed with vertical flammability tests, TGA, DTGA and cone calorimetry analysis. The optimization of blend composition as well as knitting structure/architecture is a crucial finding toward designing the best FR station suit in terms of mechanical, dimensional, thermal, thermo-physiological and flame resistance performance. Composite material ; Materials science ; Ultimate tensile strength ; Fire retardant ; Flammability ; Fire performance ; Fiber ; Fire resistance Textile materials and evaluations ; Flame retardant materials and properties ; Mechanical Behavior of Composites
Authors: Aleksandra Wiktoria Cichowska | Jerzy Wiśniewski | Mariusz A. Bromke | Beata Olejnik | Marzena Mogielnicka-Brzozowska
Source: International Journal of Molecular Sciences (article, 2023-09-30)
Field: Chemistry — Spectroscopy

Proteome Profiling of Canine Epididymal Fluid: In Search of Protein Markers of Epididymal Sperm Motility Sperm maturation in the epididymis is based on interactions with proteins from epididymal fluid (EF). The aim of the study was to profile canine EF proteome and investigate correlations between EF protein content and epididymal spermatozoa (ES) motion parameters. Twenty-three male dogs were divided into two groups: good sperm motility (GSM) and poor sperm motility (PSM). The total motility and progressive motility differed significantly (<i>p</i> = 0.031; <i>p</i> < 0.001, respectively) between the GSM group and the PSM group. The semen samples were centrifuged to separate the EF apart from the ES. The canine EF proteins were analyzed using nano-liquid chromatography, which was coupled with quadrupole time-of-flight mass spectrometry (NanoUPLC-Q-TOF/MS) and bioinformatic tools for the first time. A total of 915 proteins were identified (GSM-506; PSM-409, respectively). UniProt identification resulted in six unique proteins (UPs) in the GSM group of dogs and four UPs in the PSM group. A semi-quantitative analysis showed a higher abundance (<i>p</i> < 0.05) of four differentially expressed proteins in the GSM group (ALB, CRISP2, LCNL1, PTGDS). Motility-dependent variations were detected in the EF proteome and were related to important metabolic pathways, which might suggest that several proteins could be potential ES motility biomarkers. Motility ; Epididymis ; Proteome ; Sperm motility ; Sperm ; Andrology ; Biology ; Semen ; Proteomics ; Cell biology ; Bioinformatics ; Biochemistry ; Genetics ; Medicine ; Gene Advanced Proteomics Techniques and Applications ; Sperm and Testicular Function ; Clusterin in disease pathology
Authors: Xiaoqi Cui | Yi Zhang | Andreas C. Liapis | Zhipei Sun
Source: Light Science & Applications (article, 2023-06-07)
Field: Chemistry — Spectroscopy

Reconstructive spectrometers taper down in price The development of a low-cost compact reconstructive spectrometer paves the way towards portable pm-resolution spectroscopy. Spectrometer ; Computer science ; Physics ; Optics Spectroscopy and Laser Applications ; Spectroscopy and Quantum Chemical Studies ; Quantum optics and atomic interactions
Authors: Yalda Davoudpour | Steffen Kümmel | Niculina Musat | Hans H. Richnow | Matthias Schmidt
Source: Plant Methods (article, 2023-07-14)
Field: Chemistry — Spectroscopy

Tracking deuterium uptake in hydroponically grown maize roots using correlative helium ion microscopy and Raman micro-spectroscopy We demonstrated that CRM in combination with deuterium labeling can be an alternative and reliable tool for the analysis of plant growth. This approach together with the developed workflow has the potential to be extended to complex systems such as plant roots grown in soil. Raman spectroscopy ; Deuterium ; Materials science ; Ion ; Spectroscopy ; Analytical Chemistry (journal) ; Chemistry ; Optics ; Environmental chemistry ; Physics ; Atomic physics Mass Spectrometry Techniques and Applications ; Nuclear Physics and Applications ; Radioactive contamination and transfer
Authors: Maxim V. Nikolaev | Denis B. Tikhonov
Source: International Journal of Molecular Sciences (article, 2023-09-07)
Field: Materials Science — Materials Chemistry

Light-Sensitive Open Channel Block of Ionotropic Glutamate Receptors by Quaternary Ammonium Azobenzene Derivatives Glutamate ionotropic receptors mediate fast excitation processes in the central nervous system of vertebrates and play an important role in synaptic plasticity, learning, and memory. Here, we describe the action of two azobenene-containing compounds, AAQ (acrylamide-azobenzene-quaternary ammonium) and QAQ (quaternary ammonium-azobenzene-quaternary ammonium), which produced rapid and fully reversible light-dependent inhibition of glutamate ionotropic receptors. The compounds demonstrated voltage-dependent inhibition with only minor voltage-independent allosteric action. Calcium-impermeable AMPA receptors had weaker sensitivity compared to NMDA and calcium-permeable AMPA receptors. We further revealed that the compounds bound to NMDA and calcium-permeable AMPA receptors in different modes. They were able to enter the wide selectivity filter of AMPA receptors, and strong negative voltages caused permeation into the cytoplasm. The narrow selectivity filter of the NMDA receptors did not allow the molecules to bypass them; therefore, QAQ and AAQ bound to the shallow channel site and prevented channel closure by a foot-in-the-door mechanism. Computer simulations employing available AMPA and NMDA receptor structures readily reproduced the experimental findings, allowing for the structure-based design of more potent and selective drugs in the future. Thus, our work creates a framework for the development of light-sensitive blockers of calcium-permeable AMPA receptors, which are desirable tools for neuroscience. Ionotropic effect ; AMPA receptor ; Ion channel linked receptors ; Biophysics ; NMDA receptor ; Chemistry ; Glutamate receptor ; Kainate receptor ; Long-term depression ; Receptor ; Biochemistry ; Biology Photochromic and Fluorescence Chemistry ; Photoreceptor and optogenetics research ; Neuroscience and Neuropharmacology Research
Authors: Deokjae Choi | Jungtaek Lee | Munib Wober | Young‐Ki Kim | Han‐Don Um | Kwanyong Seo
Source: Device (article, 2023-08-01)
Field: Materials Science — Materials Chemistry

Wavelength-selective photodetectors with high quantum efficiency using an optical blocking layer and a field-induced junction on a silicon nanowire Crystalline silicon nanowires (c-SiNWs) have unique optical characteristics that enable tuning of their spectral response. However, real-world applications of c-SiNWs as multispectral photodetectors are still hampered by their low selectivity and low quantum efficiency (<30%). The primary obstacles include the broad-spectrum light absorption of the bottom crystalline silicon (c-Si) substrate underneath the c-SiNWs and the difficulties in forming appropriate p-n junctions on c-SiNWs. In this study, an optical blocking layer was applied to block light absorption in the bottom c-Si substrate, and atomic-layer deposition-based Al2O3 was employed to form a dopant-free p-n junction on diameter-controlled c-SiNWs. Consequently, the maximum external quantum efficiency (EQE) of the fabricated photodetector is 77.4% with remarkable wavelength selectivity. This work removes major stumbling blocks for the use of c-SiNWs as selective light spectral band-pass photodetectors. Quantum efficiency ; Photodetector ; Materials science ; Optoelectronics ; Silicon ; Substrate (aquarium) ; Dopant ; Layer (electronics) ; Absorption (acoustics) ; Wavelength ; Nanowire ; Crystalline silicon ; Optics ; Nanotechnology ; Doping ; Physics Silicon Nanostructures and Photoluminescence ; Nanowire Synthesis and Applications ; Thin-Film Transistor Technologies
Authors: Wiesław Frącz | Andrzej Pacana | Dominika Siwiec | Grzegorz Janowski | Łukasz Bąk
Source: Materials (article, 2023-12-22)
Field: Materials Science — Polymers and Plastics

Reprocessing Possibilities of Poly(3-hydroxybutyrate-co-3-hydroxyvalerate)–Hemp Fiber Composites Regarding the Material and Product Quality An important issue addressed in research on the assessment of the quality of polymer products is the quality of the polymer material itself and, in accordance with the idea of waste-free management, the impact of its repeated processing on its properties and the quality of the products. In this work, a biocomposite, based on poly(3-hydroxybutyrate-co-3-hydroxyvalerate) (PHBV) with short hemp fibers, was obtained and repeatedly processed, which is a continuation of the research undertaken by the team in the field of this type of biocomposites. After subsequent stages of processing, the selected mechanical, processing and functional properties of the products were assessed. For this purpose, microscopic tests were carried out, mechanical properties were tested in static tensile and impact tests, viscosity curves were determined after subsequent processing cycles and changes in plastic pressure in the mold cavity were determined directly during processing. The results of the presented research confirm only a slight decrease in the mechanical properties of the produced type of biocomposite, even after it has been reprocessed five times, which gives extra weight to arguments for its commercialization as a substitute for petrochemical-based plastics. No significant changes were found in the used parameters and processing properties with the stages of processing, which allows for a predictable and stable manufacturing process using, for example, the injection molding process. Materials science ; Biocomposite ; Ultimate tensile strength ; Composite material ; Molding (decorative) ; Mold ; Izod impact strength test ; Fiber ; Composite number Natural Fiber Reinforced Composites ; biodegradable polymer synthesis and properties ; Additive Manufacturing and 3D Printing Technologies
Authors: Xiaohui Wang | Zhe Huai | Zhaoxi Sun
Source: Molecules (article, 2023-08-08)
Field: Chemistry — Spectroscopy

Host Dynamics under General-Purpose Force Fields Macrocyclic hosts as prototypical receptors to gaseous and drug-like guests are crucial components in pharmaceutical research. The external guests are often coordinated at the center of these macromolecular containers. The formation of host-guest coordination is accompanied by the broken of host-water and host-ion interactions and sometimes also involves some conformational rearrangements of the host. A balanced description of various components of interacting terms is indispensable. However, up to now, the modeling community still lacks a general yet detailed understanding of commonly employed general-purpose force fields and the host dynamics produced by these popular selections. To fill this critical gap, in this paper, we profile the energetics and dynamics of four types of popular macrocycles, including cucurbiturils, pillararenes, cyclodextrins, and octa acids. The presented investigations of force field definitions, refitting, and evaluations are unprecedently detailed. Based on the valuable observations and insightful explanations, we finally summarize some general guidelines on force field parametrization and selection in host-guest modeling. Host (biology) ; Dynamics (music) ; Statistical physics ; Physics ; Biology ; Ecology Mass Spectrometry Techniques and Applications ; Supramolecular Chemistry and Complexes ; Crystallography and molecular interactions
Authors: Weiwei ZHANG | Kaiqi Liu | Riqin Lv | Tong WAN | Shenao ZHOU | Yanhui Sun | Haiyang Gu
Source: Food Science and Technology (article, 2023-01-01)
Field: Chemistry — Analytical Chemistry

A rapid identification method of rice protein in rice starch based on synchronous fluorescence spectroscopy Rice protein is a protein with high nutritional value and its essential amino acids are complete. Rice protein content is related to the Nutritional value of rice powder mixture. Three-dimensional synchronous fluorescence spectroscopy combined with Parallel factor analysis (PARAFAC) and Partial least squares (PLS) was applied for Protein content in rice starch. Synchronous Fluorescence Spectroscopy were obtained at 250-400 nm (excitation) and 260-750 nm (wave-length deviation). Firstly, data of Rice starch were collected using synchronous fluorescence spectroscopy equipment and the protein content of samples were got by Dumas Nitrogen analyzer ; secondly, three improved PLS methods, including interval partial least squares (iPLS), backward interval partial least squares (biPLS) and synergy interval partial least squares (siPLS),were used to find the most informative range. Lastly, models with better predictive turbidity of fragrance vinegar using PLS was established in the whole wavelength range .The results showed that the models by siPLS method, which separated the whole spectra into 10 intervals, and combine four intervals of [1 3 4 5]had the best predictive ability, the RMSECV and RMSEP were 0.1482 and 0.1696, and the calibration and prediction correlation coefficient were 0.8513 and 0.8236. Using three-dimensional synchronous fluorescence spectroscopy for rapid detection of Protein content in rice starch was feasible. Partial least squares regression ; Fluorescence spectroscopy ; Starch ; Spectroscopy ; Analytical Chemistry (journal) ; Correlation coefficient ; Chemistry ; Fluorescence ; Chromatography ; Biological system ; Mathematics ; Food science ; Biology ; Optics ; Physics ; Statistics Spectroscopy and Chemometric Analyses ; Water Quality Monitoring and Analysis ; Remote Sensing and Land Use
Authors: Shengde Hu | Lin Zhu | Mao Zhang | Xuefeng Tang | Xinyun Wang
Source: Materials (review, 2023-11-29)
Field: Materials Science — Materials Chemistry

Development and Prospect of Vacuum High-Pressure Gas Quenching Technology As industrial modernization surges forward, the heat treatment industry strives for lower pollution, reduced oxidation and defects, minimized waste, and automatization. This paper reviews the mechanisms, processes, equipment, and simulations of the vacuum gas quenching technology, presenting a comprehensive account of the structure and working principle of a typical vacuum gas quenching furnace. Firstly, the mechanism of the heat transfer process, flow process, and flow-heat transfer-phase transition coupling were summarized. Then, the influences of process parameters on the mechanical properties and distortion of vacuum gas quenched workpieces, as well as the process optimization methods, were discussed. Finally, the advantages of vacuum gas quenching in energy saving, low pollution, and high efficiency were introduced, with the future development directions figured out. Quenching (fluorescence) ; Heat transfer ; Materials science ; Process (computing) ; Process engineering ; Coupling (piping) ; Distortion (music) ; Mechanical engineering ; Environmental science ; Mechanics ; Metallurgy ; Engineering ; Computer science ; Optoelectronics Metal Alloys Wear and Properties ; Advanced machining processes and optimization ; High-Temperature Coating Behaviors
Authors: Juncheng Li | Ning Li | Jinze Li | Wei Wang | Haolin Wang
Source: Forests (article, 2023-05-04)
Field: Chemistry — Organic Chemistry

Prediction of Thermally Modified Wood Color Change after Artificial Weathering Based on IPSO-SVM Model The support vector machine (SVM) model was applied to predict the color change of heat-modified wood after artificial weathering. In order to improve the prediction performance, the improved particle swarm optimization (IPSO) algorithm was used to optimize the parameters of the SVM model, and an improved particle swarm optimized support vector machine (IPSO-SVM) model was established on the basis of the nonlinear descending weight strategy to improve the particle swarm optimization. To verify the performance of the established model, the MAE, RMSE, and R2 of the test set and training set were compared with the PSO-SVM model and the SVM model. Analysis of the results showed that compared to the PSO-SVM model and the SVM model, the IPSO-SVM model reduced the RMSE of the training set data by 49% and 72%, the MAE by 52% and 78%, the STD by 14% and 68%, the test set data by 6% and 24%, the MAE by 2% and 25%, and the STD by 22% and 29%, respectively. The results show that modeling studies using the IPSO-SVM model provide results showing that color changes in heat-modified wood after artificial weathering can be successfully predicted without expensive and time-consuming experimental studies. Support vector machine ; Particle swarm optimization ; Mean squared error ; Artificial intelligence ; Computer science ; Test set ; Data set ; Set (abstract data type) ; Biological system ; Machine learning ; Pattern recognition (psychology) ; Mathematics ; Statistics Wood and Agarwood Research ; Wood Treatment and Properties ; Cultural Heritage Materials Analysis
Authors: Jan Kunc | Jaroslav Kloužek | Miroslava Vernerová | Petra Cincibusová | Pavel Ferkl | Mark Hall | William Eaton | Pavel Hrma | Donna Post Guillen | Albert A. Kruger | Richard Pokorný
Source: Progress in Nuclear Energy (article, 2023-10-21)
Field: Chemistry — Inorganic Chemistry

Effect of feed composition on the production of off-gases during vitrification of simulated low-activity nuclear waste Vitrification ; Carbon monoxide ; Combustion ; Gas composition ; Waste management ; Chemistry ; Nitrogen ; Carbon capture and storage (timeline) ; Environmental science ; Environmental chemistry ; Organic chemistry Radioactive element chemistry and processing ; CO2 Sequestration and Geologic Interactions ; Nuclear materials and radiation effects
Authors: Nicolas Gillis | Róbert Rajkó
Source: SIAM Journal on Matrix Analysis and Applications (article, 2023-01-23)
Field: Chemistry — Analytical Chemistry

Partial Identifiability for Nonnegative Matrix Factorization peer reviewed Identifiability ; Mathematics ; Non-negative matrix factorization ; Uniqueness ; Matrix decomposition ; Matrix (chemical analysis) ; Applied mathematics ; Factorization ; Simple (philosophy) ; Chemometrics ; Algebra over a field ; Pure mathematics ; Algorithm ; Mathematical analysis ; Computer science Spectroscopy and Chemometric Analyses ; Gene expression and cancer classification ; Optimal Experimental Design Methods
Authors: Valentina Rangel-Angarita | Keira E. Mahoney | Catherine Kwon | R. H. Sarker | Taryn M. Lucas | Stacy A. Malaker
Source: bioRxiv (Cold Spring Harbor Laboratory) (preprint, 2023-05-28)
Field: Chemistry — Spectroscopy

False positive glycopeptide identification via in-FAIMS fragmentation Abstract High-field asymmetric waveform ion mobility spectrometry (FAIMS) separates glycopeptides in the gas phase prior to mass spectrometry (MS) analysis, thus offering the potential to analyze glycopeptides without prior enrichment. Several studies have demonstrated the ability of FAIMS to enhance glycopeptide detection but have primarily focused on N-glycosylation. Here, we evaluated FAIMS for O-glycoprotein and mucin-domain glycoprotein analysis using samples of varying complexity. We demonstrated that FAIMS was useful in increasingly complex samples, as it allowed for the identification of more glycosylated species. However, during our analyses, we observed a phenomenon called “in FAIMS fragmentation” (IFF) akin to in source fragmentation but occurring during FAIMS separation. FAIMS experiments showed a 2-5-fold increase in spectral matches from IFF compared to control experiments. These results were also replicated in previously published data, indicating that this is likely a systemic occurrence when using FAIMS. Our study highlights that although there are potential benefits to using FAIMS separation, caution must be exercised in data analysis because of prevalent IFF, which may limit its applicability in the broader field of O-glycoproteomics. Graphical abstract Glycoproteomics ; Ion-mobility spectrometry ; Chemistry ; Fragmentation (computing) ; Chromatography ; Mass spectrometry ; Glycopeptide ; Glycoprotein ; Glycosylation ; Biochemistry ; Glycan ; Computer science Mass Spectrometry Techniques and Applications ; Advanced Proteomics Techniques and Applications ; Analytical Chemistry and Chromatography