jablonkagroup/rise_ai_scientists huggingface dataset:
Authors: Meryem NINI | El Mati Khoumri | Omar Ait Layachi | Mohamed Nohair
Source: Journal of Chemometrics (article, 2023-06-22)
Field: Chemistry — Analytical Chemistry

Utilization of ultraviolet‐visible spectrophotometry in conjunction with wrapper method and correlated component regression for nitrite prediction outside the Beer–Lambert domain Abstract The determination of nitrite concentration is crucial due to its toxicity. A novel model has been developed to accurately determine nitrite concentration within the non‐linear range, utilizing the Zambelli method. Previously, techniques for measure nitrite concentration were primarily restricted to the linear range. This new method employs UV‐Visible absorption spectra and correlated component regression (CCR) to determine nitrite concentration within the range of 0.27–11.34 ppm. A wavelength selection strategy in conjunction with partial least squares (PLS) was implemented prior to applying CCR. The spectral data underwent pre‐processing using standard normal variant (SNV) and Savitzky Golay (SG) techniques, and a backward selection (BS) strategy with PLS was applied to select wavelengths. The 15 most sensitive wavelengths, determined through the RMSE CV criterion, were utilized to create a PLS model within the range 377–497 nm, resulting in a model with R 2 C = 0.9999 and R 2 CV = 0.9999, RMSE C = 0.006, RMSE CV = 0.027. A CCR model was then established using the 15selected wavelengths and nitrite concentration. The results yielded strong correlation between predicted and measured nitrite values with R 2 C = 0.9996, RMSE C = 4.7491 E‐15, RMSE CV = 0.0004, and MAPE = 0.68%. The method has been validated through an accuracy profile, which demonstrates that 80% of future results will fall within the 10% acceptability limit within the validation range of 1.30–8.83 mg/L. Nitrite ; Partial least squares regression ; Linear regression ; Mean squared error ; Analytical Chemistry (journal) ; Chemistry ; Spectrophotometry ; Mathematics ; Chromatography ; Statistics ; Nitrate Spectroscopy and Chemometric Analyses ; Water Quality Monitoring and Analysis ; Advanced Chemical Sensor Technologies
Authors: Zhe-Yi Kuang | Hao Yang | Shi-Wei Shen | Yina Lin | Shuwen Sun | Markus Neureiter | Haitao Yue | Jianwen Ye
Source: Biotechnology Notes (review, 2023-01-01)
Field: Materials Science — Biomaterials

Bio-conversion of organic wastes towards polyhydroxyalkanoates The bio-manufacturing of products with substantial commercial value, particularly polyhydroxyalkanoates (PHA), using cost-effective carbon sources through microorganisms, has garnered heightened attention from both the scientific community and industry over the past few decades. Opting for industrial PHA production from various organic wastes, spanning industrial, agricultural, municipal, and food-based sources, emerges as a wiser choice. This strategy not only eases the burden of recycling organic waste and curbs environmental pollution but also trims down PHA production costs, rendering these materials more competitive in commercial markets. In addition, PHAs are a family of renewable, environmentally friendly, fully biodegradable and biocompatible polyesters with a multitude of applications. This review provides an overview of recent developments in PHA production from organic wastes. It covers the optimization of diverse metabolic pathways for producing various types of PHA from organic waste sources, pre-treatment and downstream processing for PHA using unrelated organic wastes, and challenges in industrial production of PHA using unrelated organic waste feedstocks and the challenges faced in industrial PHA production from organic wastes, along with potential solutions. Lastly, this study suggests underlying research endeavors aimed at further enhancing of the feasibility of industrial PHA production from organic wastes as an alternative to current petroleum-based plastics in the near future. Polyhydroxyalkanoates ; Waste management ; Biodegradable waste ; Environmentally friendly ; Environmental science ; Production (economics) ; Industrial waste ; Business ; Biochemical engineering ; Engineering biodegradable polymer synthesis and properties ; Microplastics and Plastic Pollution ; Carbon dioxide utilization in catalysis
Authors: Jianru Chen
Source: Academic Journal of Materials & Chemistry (article, 2023-01-01)
Field: Materials Science — General Materials Science

Research on Aluminum Alloy Materials and Application Technology for Automotive Lightweighting In recent years, with the rapid development of the automotive industry, cars have gradually been heading towards lightweight structures. Currently, the application of various lightweight metal materials, including aluminum alloys, is becoming increasingly widespread. Aluminum alloys, as a new type of lightweight material for cars, can significantly reduce the weight of vehicles, improve their fuel efficiency, and can be recycled, meeting the energy-saving and environmental protection requirements in our country. Lightweighting is an inevitable trend in the current automotive industry and a major driving force for achieving “dual carbon” goals. With advancements in high-strength lightweight alloy forming and processing technologies, aluminum alloys will have even better processing techniques for automotive lightweighting, and their demand and development prospects for lightweighting will be broader. This paper will focus on aluminum alloy materials required for future automotive lightweighting. Automotive industry ; Heading (navigation) ; Materials science ; Alloy ; Manufacturing engineering ; Aluminium ; Focus (optics) ; Automotive engineering ; Mechanical engineering ; Computer science ; Metallurgy ; Engineering Material Properties and Applications ; Manufacturing Process and Optimization ; Additive Manufacturing and 3D Printing Technologies
Authors: Sean J. Blamires | Paloma Lozano-Picazo | Augusto Luis Bruno | Miquel A. Arnedo | Yolanda Ruiz‐León | Daniel González‐Nieto | Francisco J. Rojo | M. Elices | Gustavo Víctor Guinea | José Pérez‐Rigueiro
Source: Journal of the mechanical behavior of biomedical materials/Journal of mechanical behavior of biomedical materials (article, 2023-02-13)
Field: Materials Science — Biomaterials

The Spider Silk Standardization Initiative (S3I): A powerful tool to harness biological variability and to systematize the characterization of major ampullate silk fibers spun by spiders from suburban Sydney, Australia The true stress-true strain curves of 11 Australian spider species from the Entelegynae lineage were tensile tested and classified based on the values of the alignment parameter, α*, in the framework of the Spider Silk Standardization Initiative (S3I). The application of the S3I methodology allowed the determination of the alignment parameter in all cases, and were found to range between α* = 0.03 and α* = 0.65. These data, in combination with previous results on other species included in the Initiative, were exploited to illustrate the potential of this approach by testing two simple hypotheses on the distribution of the alignment parameter throughout the lineage: (1) whether a uniform distribution may be compatible with the values obtained from the studied species, and (2) whether any trend may be established between the distribution of the α* parameter and phylogeny. In this regard, the lowest values of the α* parameter are found in some representatives of the Araneidae group, and larger values seem to be found as the evolutionary distance from this group increases. However, a significant number of outliers to this apparent general trend in terms of the values of the α* parameter are described. Spider ; Spider silk ; SILK ; Outlier ; Standardization ; Range (aeronautics) ; Distribution (mathematics) ; Lineage (genetic) ; Statistics ; Biology ; Zoology ; Mathematics ; Computer science ; Materials science ; Composite material Silk-based biomaterials and applications ; Silkworms and Sericulture Research ; Spider Taxonomy and Behavior Studies
Authors: Alina Grigor’eva | Alevtina Bardashevа | E. S. Ryabova | A. V. Tupitsyna | Danila A. Zadvornykh | Л. С. Королева | Vladimir N. Silnikov | Nina V. Tikunova | E. I. Ryabchikova
Source: Microorganisms (article, 2023-08-30)
Field: Chemistry — Organic Chemistry

Changes in the Ultrastructure of Staphylococcus aureus Cells Make It Possible to Identify and Analyze the Injuring Effects of Ciprofloxacin, Polycationic Amphiphile and Their Hybrid The purposeful development of synthetic antibacterial compounds requires an understanding of the relationship between effects of compounds and their chemical structure. This knowledge can be obtained by studying changes in bacteria ultrastructure under the action of antibacterial compounds of a certain chemical structure. Our study was aimed at examination of ultrastructural changes in <i>S. aureus</i> cells caused by polycationic amphiphile based on 1,4‒diazabicyclo[2.2.2]octane (DL<sub>4</sub>12), ciprofloxacin and their hybrid (DL<sub>5</sub>Cip6); the samples were incubated for 15 and 45 min. DL<sub>4</sub>12 first directly interacted with bacterial cell wall, damaging it, then penetrated into the cell and disrupted cytoplasm. Ciprofloxacin penetrated into cell without visually damaging the cell wall, but altered the cell membrane and cytoplasm, and inhibited the division of bacteria. The ultrastructural characteristics of <i>S. aureus</i> cells damaged by the hybrid clearly differed from those under ciprofloxacin or DL<sub>4</sub>12 action. Signs associated with ciprofloxacin predominated in cell damage patterns from the hybrid. We studied the effect of ciprofloxacin, DL<sub>4</sub>12 and their hybrid on <i>S. aureus</i> biofilm morphology using paraffin sections. Clear differences in compound effects on <i>S. aureus</i> biofilm (45 min incubation) were observed. The results obtained allow us to recommend this simple and cheap approach for the initial assessment of antibiofilm properties of synthesized compounds. Staphylococcus aureus ; Ultrastructure ; Ciprofloxacin ; Cytoplasm ; Microbiology ; Bacteria ; Biofilm ; Chemistry ; Cell ; Cell wall ; Bacterial cell structure ; Amphiphile ; Vesicle ; Antibacterial activity ; Biophysics ; Cell biology ; Biology ; Biochemistry ; Membrane ; Antibiotics ; Anatomy ; Organic chemistry ; Copolymer Antimicrobial agents and applications ; Antimicrobial Peptides and Activities ; Bacterial biofilms and quorum sensing
Authors: Casper Larsen | Sami Kaappa | Andreas Lynge Vishart | Thomas Bligaard | Karsten W. Jacobsen
Source: Physical review. B./Physical review. B (article, 2023-06-15)
Field: Materials Science — Materials Chemistry

Machine-learning-enabled optimization of atomic structures using atoms with fractional existence We introduce a method for global optimization of the structure of atomic systems that uses additional atoms with fractional existence. The method allows for movement of atoms over long distances bypassing energy barriers encountered in the conventional position space. The method is based on Gaussian processes, where the extrapolation to fractional existence is performed with a vectorial fingerprint. The method is applied to clusters and two-dimensional systems, where the fractional existence variables are optimized while keeping the atomic positions fixed on a lattice. Simultaneous optimization of atomic coordinates and existence variables is demonstrated on copper clusters of varying size. The existence variables are shown to speed up the global optimization of large and particularly difficult-to-optimize clusters. Extrapolation ; Gaussian ; Lattice (music) ; Energy minimization ; Position (finance) ; Global optimization ; Optimization problem ; Statistical physics ; Mathematics ; Computer science ; Algorithm ; Physics ; Quantum mechanics ; Mathematical analysis Machine Learning in Materials Science ; X-ray Diffraction in Crystallography ; Surface Chemistry and Catalysis
Authors: Xin Qi | Yanzhao Ma | Sisheng Liu | Xiangyu Nie | Tao Zhang | Yong Wu | Weiping Peng | Guoming Hu
Source: Coatings (article, 2023-10-20)
Field: Materials Science — Materials Chemistry

Suppression of Secondary Electron Emissions on the Graphene-Coated Polyimide Materials Prepared by Chemical Vapor Deposition Polyimide thin-film materials are widely used in aerospace and particle gas pedals, etc., but the phenomenon of secondary electron emission occurred under vacuum conditions. The graphene-coated polyimide materials were prepared for this phenomenon to suppress secondary electron emissions. The graphene coating was prepared on the polyimide surface through chemical vapor deposition (CVD). Scanning electron microscope images (SEM), X-ray photoelectron spectrometer images (XPS), Raman spectroscopy, atomic force microscopy (AFM), and other analytical methods were used to characterize the properties of the prepared materials. The C1s XPS fine spectra and Raman curve analyses showed that the material has an abundant sp2 hybridized structure, and the sp2 structure can reduce secondary electron emissions. The C, O, and N contents in the tested samples were 65.85, 20.47, and 13.68 at.%, respectively. It was examined that the graphene coating had an inhibitory effect on the secondary electron emissions of polyimide materials, and the secondary electron emission yield (SEY) was significantly reduced. The results of secondary electron tests showed that the maximum SEY (δmax) of the polyimide material decreased from 1.72 to 1.52 after the preparation of the graphene coating. The mechanism of using a graphene coating to reduce the SEY of polyimide was analyzed from experimental and theoretical perspectives. The results of this study can provide research ideas for polyimide thin film materials in aerospace, particle gas pedals, and other applications. Polyimide ; Graphene ; X-ray photoelectron spectroscopy ; Materials science ; Raman spectroscopy ; Scanning electron microscope ; Coating ; Chemical vapor deposition ; Secondary electrons ; Secondary emission ; Analytical Chemistry (journal) ; Composite material ; Chemical engineering ; Nanotechnology ; Electron ; Chemistry ; Layer (electronics) ; Organic chemistry ; Optics ; Ion Graphene research and applications ; Diamond and Carbon-based Materials Research ; Polymer Nanocomposite Synthesis and Irradiation
Authors: Andrew Leduc | Luke Koury | Joshua Cantlon | Nikolai Slavov
Source: bioRxiv (Cold Spring Harbor Laboratory) (preprint, 2023-11-28)
Field: Chemistry — Spectroscopy

Massively parallel sample preparation for multiplexed single-cell proteomics using nPOP Single-cell proteomics by mass spectrometry (MS) allows quantifying proteins with high specificity and sensitivity. To increase its throughput, we developed nPOP, a method for parallel preparation of thousands of single cells in nanoliter volume droplets deposited on glass slides. Here, we describe its protocol with emphasis on its flexibility to prepare samples for different multiplexed MS methods. An implementation with plexDIA demonstrates accurate quantification of about 3,000 - 3,700 proteins per human cell. The protocol is implemented on the CellenONE instrument and uses readily available consumables, which should facilitate broad adoption. nPOP can be applied to all samples that can be processed to a single-cell suspension. It takes 1 or 2 days to prepare over 3,000 single cells. We provide metrics and software for quality control that can support the robust scaling of nPOP to higher plex reagents for achieving reliable high-throughput single-cell protein analysis. Throughput ; Computer science ; Protocol (science) ; Massively parallel ; Consumables ; Multiplexing ; Proteomics ; Flexibility (engineering) ; Sample preparation ; Mass spectrometry ; Computer hardware ; Nanotechnology ; Chemistry ; Chromatography ; Materials science ; Parallel computing ; Operating system Advanced Proteomics Techniques and Applications ; Mass Spectrometry Techniques and Applications ; Biosensors and Analytical Detection
Authors: Ngo Minh Tri Nguyen | Nai-Shang Liou
Source: Horticulturae (article, 2023-07-31)
Field: Chemistry — Analytical Chemistry

Detecting Surface Defects of Achacha Fruit (Garcinia humilis) with Hyperspectral Images Hyperspectral imaging data within the wavelength range of 400–1000 nm were used to classify the common skin conditions (i.e., normal, scar, decay, and insect bite) of achacha fruits. The band ratio (BR) and spectral angle mapper (SAM) algorithms were used in a binary classification. Furthermore, SAM, support vector machine (SVM), and artificial neural network (ANN) models were used in a multiclass classification. The performances of the binary and multiclass classification models were assessed. For the binary-classification approach, the three defective classes were merged into one, and the accuracies of the BR (990 nm/600 nm) and SAM were 78.70% and 75.02%, respectively. Furthermore, the SAM, SVM, and ANN accuracies in the four class problems were 58.36%, 83.59%, and 99.88%, respectively. A principal component analysis (PCA) was used for the data reduction. Nine characteristic wavelengths were extracted from the weighting-coefficient curves of the first four principal components. Using only the nine selected bands, the accuracies of the SAM, SVM, and ANN models were 51.49%, 80.76%, and 96.85%, respectively. Compared with the models using full bands, the classification accuracies of the models using only nine characteristic bands decreased slightly; however, the gain in classification speed and the potential data-acquisition speed can expedite the classification of achacha fruits. Principal component analysis ; Pattern recognition (psychology) ; Hyperspectral imaging ; Artificial intelligence ; Support vector machine ; Weighting ; Binary number ; Mathematics ; Multiclass classification ; Dimensionality reduction ; Computer science ; Physics Spectroscopy and Chemometric Analyses ; Leaf Properties and Growth Measurement ; Phytochemicals and Antioxidant Activities
Authors: Kai Xu | Youguang Guo | Gang Lei | Jianguo Zhu
Source: Magnetism (article, 2023-12-11)
Field: Materials Science — Electronic, Optical and Magnetic Materials

Estimation of Iron Loss in Permanent Magnet Synchronous Motors Based on Particle Swarm Optimization and a Recurrent Neural Network The popularity of permanent magnet synchronous motors (PMSMs) has increased in recent years due to their high efficiency, compact size, and low maintenance needs. Calculating iron loss in PMSMs is crucial for designing and optimizing PMSMs to achieve high efficiency and a long lifespan, as this can significantly affect motor performance. However, multiple factors influence the accuracy of iron loss calculations in PMSMs, including the intricate magnetic behavior of the motor under different operating conditions, as well as the influence of the motor’s dynamic behavior during the operation process. This paper proposes a method based on particle swarm optimization (PSO) and a recurrent neural network (RNN) to estimate the iron loss in PMSMs, independent of the empirical iron loss formula. This method establishes an iron loss calculation model considering high-order harmonics, rotating magnetization, and temperature factors. Accounting for the multifactor influence, the model studies the law of loss change under different magnetic flux densities, frequencies, and temperature conditions. To avoid the deviation problem caused by conventional polynomial fitting, a multilayer RNN and PSO are used to train and optimize the neural network. Iron loss in complex cases beyond the measurement range can be accurately estimated. The proposed method helps achieve a PMSM iron loss calculation model with broad applicability and high accuracy. Particle swarm optimization ; Control theory (sociology) ; Harmonics ; Artificial neural network ; Computer science ; Permanent magnet synchronous motor ; Magnet ; Process (computing) ; Synchronous motor ; Engineering ; Algorithm ; Artificial intelligence ; Voltage Magnetic Properties and Applications ; Electric Motor Design and Analysis ; Sensorless Control of Electric Motors
Authors: Sumit Kumar | Zoltán K. Nagy | Gintaras V. Reklaitis | Marcial Gonzalez
Source: Journal of Spectroscopy (article, 2023-01-01)
Field: Chemistry — Analytical Chemistry

Considerations in Raman Spectroscopy for Real‐Time API Concentration Measurement at Tablet Press Feed Frame Raman spectroscopy is one of the important process analytical technology tools available for implementation in the continuous manufacturing of oral solid dosages. The aim of this study was to investigate several practical considerations in generating real‐time measurements using Raman spectrometer at a tablet press feed frame, including the effects of fluorescence interference, photobleaching, feed‐frame rpm, and material particle size. Fluorescence, in particular, is a significant drawback of Raman spectroscopy, compared to the use of near‐infrared spectroscopy. Potential material sparing strategies were also investigated, including using stationary powders for calibration and isolation of feed‐frame materials. Acetaminophen was used as the main active pharmaceutical ingredient (API), and microcrystalline cellulose (MCC) and lactose were used as excipients. The fluorescent behavior of MCC at 785 nm laser wavelength was reported and discussed. Raman spectra of a blend of MCC and acetaminophen and lactose and acetaminophen were collected at the feed frame of the tablet press. A series of preprocessing steps applied to remove the fluorescence interference was found to be effective, including the use of standard normal variate, subtraction of spectra of fluorescent material, baseline correction, and smoothing. Three different PLS models were prepared for different scenarios and their performances were compared. The models were able to predict the concentration of acetaminophen with root mean squared error prediction (RMSEP) of 0.29% w/w when there was no fluorescence interference and 0.57% w/w when there was fluorescence interference in background spectra. The study demonstrated the feasibility of using Raman spectroscopy for API concentration prediction even in the case of fluorescent interference and showed that Raman measurements were robust; that is, they were not much affected by feed‐frame rpm and excipient particle size. Raman spectroscopy ; Analytical Chemistry (journal) ; Microcrystalline cellulose ; Materials science ; Spectroscopy ; Chemistry ; Optics ; Chromatography ; Cellulose ; Physics Spectroscopy and Chemometric Analyses ; Spectroscopy Techniques in Biomedical and Chemical Research ; Drug Solubulity and Delivery Systems