jablonkagroup/rise_ai_scientists huggingface dataset:
Authors: Wensong Wei | Fengjuan Zhang | Fang-ting Fu | Shuo Sang | Zhen Qiao
Source: Sensors (article, 2023-12-03)
Field: Chemistry — Analytical Chemistry

Rapid Detection of Total Viable Count in Intact Beef Dishes Based on NIR Hyperspectral Hybrid Model The total viable count (TVC) of bacteria is an important index to evaluate the freshness and safety of dishes. To improve the accuracy and robustness of spectroscopic detection of total viable bacteria count in a complex system, a new method based on a near-infrared (NIR) hyperspectral hybrid model and Support Vector Machine (SVM) algorithms was developed to directly determine the total viable count in intact beef dish samples in this study. Diffuse reflectance data of intact and crushed samples were tested by NIR hyperspectral and processed using Multiplicative Scattering Correction (MSC) and Competitive Adaptive Reweighted Sampling (CARS). Kennard-Stone (KS) and Samples Set Partitioning Based on Joint X-Y Distance (SPXY) algorithms were used to select the optimal number of standard samples transferred by the model combined with root mean square error. The crushed samples were transferred into the complete samples prediction model through the Direct Standardization (DS) algorithm. The spectral hybrid model of crushed samples and full samples was established. The results showed that the Determination Coefficient of Calibration (RP2) value of the total samples prediction set increased from 0.5088 to 0.8068, and the value of the Root Mean Square Error of Prediction (RMSEP) decreased from 0.2454 to 0.1691 log<sub>10</sub> CFU/g. After establishing the hybrid model, the RMSEP value decreased by 9.23% more than before, and the values of Relative Percent Deviation (RPD) and Reaction Error Relation (RER) increased by 12.12% and 10.09, respectively. The results of this study showed that TVC instewed beef samples can be non-destructively determined based on the DS model transfer method combined with the hybrid model strategy. This study provided a reference for solving the problem of poor accuracy and reliability of prediction models in heterogeneous samples. Hyperspectral imaging ; Mean squared error ; Mathematics ; Calibration ; Coefficient of determination ; Near-infrared spectroscopy ; Bacterial colony ; Correlation coefficient ; Statistics ; Artificial intelligence ; Computer science ; Biology ; Bacteria Spectroscopy and Chemometric Analyses ; Meat and Animal Product Quality ; Advanced Chemical Sensor Technologies
Authors: Camilo Augusto Fernandes Salvador | H.P. Van Landeghem | Renato Altobelli Antunes
Source: Advanced Engineering Materials (article, 2023-09-18)
Field: Materials Science — Materials Chemistry

Selection of Ti Alloys for Bio‐Implants: An Application of the Ashby Approach with Conflicting Objectives The aim of the present work is to develop a materials selection strategy for biomedical Ti alloys by combining Ashby's method with a recently published dataset. The selection process concerns mechanical properties such as yield strength, elastic modulus, deformation at rupture, and the cost of the material. Outputs of the selection process point to alloys from both Ti‐Nb and Ti‐Mo systems as viable candidates for joint replacement materials. Additionally, this work discusses the crucial role of certain alloying elements in obtaining high elastic admissible strains, that is, a high yield strength‐to‐modulus ratio. Adding solutes such as Ta, Zr, Sn, Fe, and O is vital to stabilizing the β phase, suppressing the ω phase and increasing mechanical strength. Considering the minimum requirements of a 400 MPa yield strength, and 10% elongation at rupture, the best alloys identified via a multi‐objective optimization approach are Ti‐4.6Mo‐3.3Sn‐1.0Fe‐0.4O, Ti‐22.1Nb‐5Zr‐1.0Fe, and Ti‐20.3Nb‐4.7Ta‐2.5Sn (at%). These compositions present elastic moduli lower than 55 GPa, with an optimal trade‐off between a high elastic admissible strain and low cost. Updated property maps and analyses of conflicting properties are provided to support the conclusions. Materials science ; Elastic modulus ; Yield (engineering) ; Selection (genetic algorithm) ; Composite material ; Titanium alloy ; Deformation (meteorology) ; Work (physics) ; Modulus ; Elongation ; Phase (matter) ; Material selection ; Ultimate tensile strength ; Alloy ; Mechanical engineering ; Computer science ; Machine learning Titanium Alloys Microstructure and Properties ; Orthopaedic implants and arthroplasty ; Hydrogen embrittlement and corrosion behaviors in metals
Authors: Carlos Rodríguez | María Isabel Lamas Galdo | J. D. Rodríguez | Amr Abbas
Source: Journal of Marine Science and Engineering (article, 2023-03-24)
Field: Materials Science — Materials Chemistry

Multi-Criteria Analysis to Determine the Most Appropriate Fuel Composition in an Ammonia/Diesel Oil Dual Fuel Engine The possibility to employ alternative fuels is gaining special interest in the marine sector. There are several suitable candidates for traditional fossil fuels substitution. Among them, ammonia is a promising solution that allows progress on decarbonization since the ammonia molecule does not contain carbon. Hence, the present work analyzes the use of ammonia as a potential fuel for a marine engine. Particularly, a dual fuel mode ammonia/diesel oil operation is proposed. As expected, the carbon dioxide emissions are reduced as the proportion of ammonia is increased. Nevertheless, other non-desirable substances are generated such as non-reacted ammonia, NOx and N2O. Due to these opposing effects, a multi-criteria analysis is proposed to characterize the most appropriate proportion of ammonia in the fuel. The environmental damage of the different pollutants was considered. Due to the important environmental adverse effects of NOx and N2O, only a maximum 20% ammonia percentage on the fuel was obtained as the most appropriate option. A higher ammonia content leads to excessive concentrations of NOx and N2O being emitted to the environment. NOx ; Ammonia ; Diesel fuel ; Environmental science ; Diesel engine ; Waste management ; Fuel oil ; Fossil fuel ; Chemistry ; Engineering ; Automotive engineering ; Combustion ; Organic chemistry Catalytic Processes in Materials Science ; Maritime Transport Emissions and Efficiency ; Advanced Combustion Engine Technologies
Authors: Junhong Zhao | Qixiao Hu | Bin Li | Yuming Xie | Huazhong Lu | Sai Xu
Source: Applied Sciences (article, 2023-06-02)
Field: Chemistry — Analytical Chemistry

Research on an Improved Non-Destructive Detection Method for the Soluble Solids Content in Bunch-Harvested Grapes Based on Deep Learning and Hyperspectral Imaging The soluble solids content (SSC) is one of the important evaluation indicators for the internal quality of fresh grapes. However, the current non-destructive detection method based on hyperspectral imaging (HSI) relies on manual operation and is relatively cumbersome, making it difficult to achieve automatic detection in batches. Therefore, in this study, we aimed to conduct research on an improved non-destructive detection method for the SSC of bunch-harvested grapes. This study took the Shine-Muscat grape as the research object. Using Mask R-CNN to establish a grape image segmentation model based on deep learning (DL) applied to near-infrared hyperspectral images (400~1000 nm), 35 characteristic wavelengths were selected using Monte Carlo Uninformative Variable Elimination (MCUVE) to establish a prediction model for SSC. Based on the two abovementioned models, the improved non-destructive detection method for the SSC of bunch-harvested grapes was validated. The comprehensive evaluation index F1 of the image segmentation model was 95.34%. The Rm2 and RMSEM of the SSC prediction model were 0.8705 and 0.5696 Brix%, respectively, while the Rp2 and RMSEP were 0.8755 and 0.9177 Brix%, respectively. The non-destructive detection speed of the improved method was 16.6 times that of the existing method. These results prove that the improved non-destructive detection method for the SSC of bunch-harvested grapes based on DL and HSI is feasible and efficient. Hyperspectral imaging ; Artificial intelligence ; Computer science ; Segmentation ; Pattern recognition (psychology) ; Mathematics Spectroscopy and Chemometric Analyses ; Advanced Chemical Sensor Technologies ; Spectroscopy Techniques in Biomedical and Chemical Research
Authors: Jonathan Espiritu | Mostafa Berangi | Hanna Ćwieka | Kamila Iskhakova | André Kuehne | D. C. Florian Wieland | Berit Zeller‐Plumhoff | Thoralf Niendorf | Regine Willumeit‐Römer | Jan‐Marten Seitz
Source: Bioactive Materials (article, 2023-01-23)
Field: Materials Science — Biomaterials

Radiofrequency induced heating of biodegradable orthopaedic screw implants during magnetic resonance imaging Magnesium (Mg)-based implants have re-emerged in orthopaedic surgery as an alternative to permanent implants. Literature reveals little information on how the degradation of biodegradable implants may introduce safety implications for patient follow-up using medical imaging. Magnetic resonance imaging (MRI) benefits post-surgery monitoring of bone healing and implantation sites. Previous studies demonstrated radiofrequency (RF) heating of permanent implants caused by electromagnetic fields used in MRI. Our investigation is the first to report the effect of the degradation layer on RF-induced heating of biodegradable orthopaedic implants. WE43 orthopaedic compression screws underwent <i>in vitro</i> degradation. Imaging techniques were applied to assess the corrosion process and the material composition of the degraded screws. Temperature measurements were performed to quantify implant heating with respect to the degradation layer. For comparison, a commercial titanium implant screw was used. Strongest RF induced heating was observed for non-degraded WE43 screw samples. Implant heating had shown to decrease with the formation of the degradation layer. No statistical differences were observed for heating of the non-degraded WE43 material and the titanium equivalent. The highest risk of implant RF heating is most pronounced for Mg-based screws prior to degradation. Amendment to industry standards for MRI safety assessment is warranted to include biodegradable materials. Materials science ; Titanium ; Implant ; Degradation (telecommunications) ; Magnetic resonance imaging ; Biomedical engineering ; Medicine ; Surgery ; Radiology ; Metallurgy Magnesium Alloys: Properties and Applications ; Hydrogen embrittlement and corrosion behaviors in metals ; Advanced Welding Techniques Analysis
Authors: Manuel Pérez‐Escribano | Joanna Jankowska | Giovanni Granucci | Daniel Escudero
Source: The Journal of Chemical Physics (article, 2023-03-06)
Field: Chemistry — Physical and Theoretical Chemistry

The radiative surface hopping (RSH) algorithm: Capturing fluorescence events in molecular systems within a semi-classical non-adiabatic molecular dynamics framework In this article, we present the radiative surface hopping algorithm, which enables modeling fluorescence within a semi-classical non-adiabatic molecular dynamics framework. The algorithm has been tested for the photodeactivation dynamics of trans-4-dimethylamino-4'-cyanostilbene (DCS). By treating on equal footing the radiative and non-radiative processes, our method allows us to attain a complete molecular movie of the excited-state deactivation. Our dynamics rely on a semi-empirical quantum mechanical/molecular mechanical Hamiltonian and have been run for hundreds of picoseconds, both in the gas phase and in isopropyl ether. The proposed approach successfully captures the first fluorescence processes occurring in DCS, and it succeeds in reproducing the experimental fluorescence lifetime and quantum yield, especially in the polar solvent. The analysis of the geometrical features of the emissive species during the dynamics discards the hypothesis of a twisted intramolecular charge transfer state to be responsible for the dual emission observed experimentally in some polar solvents. In a nutshell, our method opens the way for theoretical studies on early fluorescence events occurring up to hundreds of picoseconds in molecular systems. Surface hopping ; Radiative transfer ; Molecular dynamics ; Quantum yield ; Picosecond ; Adiabatic process ; Fluorescence ; Hamiltonian (control theory) ; Excited state ; Conical intersection ; Intramolecular force ; Chemical physics ; Quantum ; Chemistry ; Physics ; Materials science ; Molecular physics ; Atomic physics ; Quantum mechanics ; Computational chemistry Photochemistry and Electron Transfer Studies ; Spectroscopy and Quantum Chemical Studies ; Advanced Chemical Physics Studies
Authors: Trenton M. Peters-Clarke | Joshua J. Coon | Nicholas M. Riley
Source: ChemRxiv (preprint, 2023-11-17)
Field: Chemistry — Spectroscopy

Instrumentation at the leading edge of proteomics The proteome, or collection of proteoforms expressed in a biological system, is dynamic and heterogeneous. As our appreciation for the complexity of the proteome has evolved, so have the technologies we use to interrogate its composition. More than three decades ago, a rapid expansion in the field of proteomics was driven by the advent of soft ionization techniques focusing on capturing protein sequence information using mass spectrometry (MS). As tools to automate peptide and protein sequencing with tandem MS (MS/MS) matured, our field recognized the limits of qualitatively cataloguing gene products.1,2 This realization drove a multi-pronged expansion of MS-centric technologies that seek to capture various aspects of proteins, including their abundance, modification states, conformation and structure, and spatiotemporal relationships.3–7 Here we review innovations in MS-based instrumentation that continue to expand our ability to survey the proteome with ever increasing sensitivity, speed, and flexibility. The march of progress in MS instrumentation has been steady over the better half of the past century, but our discussion here focuses on developments within the past five years that have ushered in an exciting era in proteomics, where MS is poised to be the dominant platform for exploring biological phenotypes in basic and translational sciences for the foreseeable future. Proteomics ; Proteome ; Instrumentation (computer programming) ; Computational biology ; Flexibility (engineering) ; Data science ; Computer science ; Systems biology ; Biology ; Bioinformatics ; Genetics ; Gene Advanced Proteomics Techniques and Applications ; Mass Spectrometry Techniques and Applications ; Metabolomics and Mass Spectrometry Studies
Authors: H. Selçuk Noğay | Tahir Çetin Akıncı | Mustafa İlhan Akbaş | Amir Tokić
Source: IEEE Access (article, 2023-01-01)
Field: Materials Science — Electronic, Optical and Magnetic Materials

Diagnosis of Chaotic Ferroresonance Phenomena Using Deep Learning Ferroresonance is a non-linear and dangerous resonance phenomenon that can affect power networks and damage electrical equipment. The ferroresonance phenomenon is examined by dividing it into classes, with chaotic ferroresonance being the most dangerous type that causes overvoltage’s. Detecting chaotic ferroresonance in a short period of time is of great importance in terms of taking measures and reducing equipment damage. In this study, we explored the application of deep convolutional neural networks (DCNNs) for the identification and classification of chaotic ferroresonance phenomena. Two pre-trained AlexNet models were adapted using transfer learning to perform these tasks. The first model was utilized to identify chaotic ferroresonance, while the second was employed to distinguish between different subtypes of chaotic ferroresonance by dividing voltage curve graphs into different periods and shapes. The training and testing of both DCNN models were conducted using snapshot images extracted from the voltage curves of all phase voltages. The results of the experiments showed high accuracy in both the identification and classification of chaotic ferroresonance phenomena. Ferroresonance in electricity networks ; Chaotic ; Computer science ; Overvoltage ; Control theory (sociology) ; Artificial intelligence ; Voltage ; Artificial neural network ; Pattern recognition (psychology) ; Transformer ; Engineering ; Electrical engineering ; Control (management) Magnetic Properties and Applications ; Power Transformer Diagnostics and Insulation ; Non-Destructive Testing Techniques
Authors: Miguel Peixoto de Almeida | Carla Rodrigues | Ângela Novais | Filipa Grosso | Nicolae Leopold | Luı́sa Peixe | Ricardo Franco | Eulália Pereira
Source: Biosensors (article, 2023-01-17)
Field: Materials Science — Electronic, Optical and Magnetic Materials

Silver Nanostar-Based SERS for the Discrimination of Clinically Relevant Acinetobacter baumannii and Klebsiella pneumoniae Species and Clones The development of rapid, reliable, and low-cost methods that enable discrimination among clinically relevant bacteria is crucial, with emphasis on those listed as WHO Global Priority 1 Critical Pathogens, such as carbapenem-resistant <i>Acinetobacter baumannii</i> and carbapenem-resistant or ESBL-producing <i>Klebsiella pneumoniae</i>. To address this problem, we developed and validated a protocol of surface-enhanced Raman spectroscopy (SERS) with silver nanostars for the discrimination of <i>A. baumannii</i> and <i>K. pneumoniae</i> species, and their globally disseminated and clinically relevant antibiotic resistant clones. Isolates were characterized by mixing bacterial colonies with silver nanostars, followed by deposition on filter paper for SERS spectrum acquisition. Spectral data were processed with unsupervised and supervised multivariate data analysis methods, including principal component analysis (PCA) and partial least-squares discriminant analysis (PLSDA), respectively. Our proposed SERS procedure using silver nanostars adsorbed to the bacteria, followed by multivariate data analysis, enabled differentiation between and within species. This pilot study demonstrates the potential of SERS for the rapid discrimination of clinically relevant <i>A. baumannii</i> and <i>K. pneumoniae</i> species and clones, displaying several advantages such as the ease of silver nanostars synthesis and the possible use of a handheld spectrometer, which makes this approach ideal for point-of-care applications. Acinetobacter baumannii ; Klebsiella pneumoniae ; Surface-enhanced Raman spectroscopy ; Microbiology ; Biology ; Bacteria ; Computational biology ; Raman spectroscopy ; Escherichia coli ; Raman scattering ; Physics ; Pseudomonas aeruginosa ; Genetics ; Optics Gold and Silver Nanoparticles Synthesis and Applications ; Spectroscopy Techniques in Biomedical and Chemical Research ; Biosensors and Analytical Detection
Authors: Adam J. Fillion | Alexander R. Bricco | Harvey D. Lee | David E. Korenchan | Christian T. Farrar | Assaf A. Gilad
Source: NMR in Biomedicine (article, 2023-07-19)
Field: Materials Science — Materials Chemistry

Development of a synthetic biosensor for chemical exchange MRI utilizing in silico optimized peptides Chemical exchange saturation transfer (CEST) MRI has been identified as a novel alternative to classical diagnostic imaging. Over the last several decades, many studies have been conducted to determine possible CEST agents, such as endogenously expressed compounds or proteins, that can be utilized to produce contrast with minimally invasive procedures and reduced or non-existent levels of toxicity. In recent years there has been an increased interest in the generation of genetically engineered CEST contrast agents, typically based on existing proteins with CEST contrast or modified to produce CEST contrast. We have developed an in silico method for the evolution of peptide sequences to optimize CEST contrast and showed that these peptides could be combined to create de novo biosensors for CEST MRI. A single protein, superCESTide, was designed to be 198 amino acids. SuperCESTide was expressed in E. coli and purified with size exclusion chromatography. The magnetic transfer ratio asymmetry generated by superCESTide was comparable to levels seen in previous CEST reporters, such as protamine sulfate (salmon protamine) and human protamine. These data show that novel peptides with sequences optimized in silico for CEST contrast that utilize a more comprehensive range of amino acids can still produce contrast when assembled into protein units expressed in complex living environments. In silico ; Protamine sulfate ; Chemistry ; Peptide ; Amino acid ; Protamine ; Biochemistry ; Gene Lanthanide and Transition Metal Complexes ; Advanced MRI Techniques and Applications ; Electron Spin Resonance Studies
Authors: E. Fantin Irudaya Raj | M. Appadurai | Vishal Ram | Augustine Mathu Gnaniah | Surender Reddy Salkuti
Source: Journal of Composites Science (article, 2023-05-11)
Field: Materials Science — Polymers and Plastics

Natural-Fibre-Reinforced Composite-Based Micro-Size Wind Turbines: Numerical Analysis and Feasibility Study Due to their inherent advantages, micro-sized horizontal axis wind turbines (HAWT) are preferred over vertical axis wind turbines (VAWT) for urban applications. Typically, HAWTs on the market are constructed using steel, alloys, or fibre-reinforced composites, with the latter being the most economical and stable in comparison to steel and alloy-based HAWTs. Nevertheless, in light of the increased emphasis on cost savings and environmental sustainability, natural-fibre composites have become more desirable. This study focuses on the implementation of flax-fibre-reinforced HAWT wind blades designed for urban applications in particular. The proposed wind blades were designed using CATIA and their feasibility and performance were evaluated via numerical analyses in ANSYS. Structural, modal, and harmonic analyses were conducted under various loading conditions. The results indicate that flax-fibre-reinforced wind blades possess higher natural frequencies, greater stability, and lower deflection amplitudes at resonance frequencies than other materials. Wind power ; Composite number ; Structural engineering ; Modal analysis ; Materials science ; Natural frequency ; Deflection (physics) ; Horizontal axis ; Composite material ; Vertical axis ; Environmental science ; Engineering ; Vibration ; Finite element method ; Acoustics ; Engineering drawing Natural Fiber Reinforced Composites ; Cellular and Composite Structures ; Acoustic Wave Phenomena Research