jablonkagroup/rise_ai_scientists huggingface dataset:
Authors: Ana M. Jiménez–Carvelo | Alejandra Arroyo-Cerezo | Sanae Bikrani | Wenyang Jia | Anastasios Koidis | Luis Cuadros-Rodrı́guez
Source: Microchemical Journal (article, 2022-03-17)
Field: Chemistry — Analytical Chemistry

Rapid and non-destructive spatially offset Raman spectroscopic analysis of packaged margarines and fat-spread products Spatially offset Raman spectroscopy (SORS) is a novel technique capable of measuring samples through the original packaging and recovering the spectra without the contribution of surface layers. Here, a portable SORS equipment was used to measure 62 samples of margarines and fat spreads through the original plastic container. Chemometric tools were used to analyse the data obtained. A total of 25 classification models were developed based on: (i) geographical origin, (ii) vegetable oils and (iii) some significant minor constituents present in the samples. Partial least squares-discriminant analysis (PLS-DA), support vector machine (SVM) and soft independent modelling of class analogy (SIMCA) were used for model classification. Quantitative analysis using the partial least squares regression (PLSR) method was also performed to determine the total fat content. In parallel, a benchtop conventional Raman spectrometer was used to analyse the same samples, develop the models with the same training and validation sets in order to compare the results. The calculated classification performance metrics showed better classification models from SORS data than conventional Raman spectroscopy (CRS), highlighting the one-class SIMCA models for margarines containing phytosterols, olive oil or linseed oil. These models exhibited very high predictability (performance parameters with values equal to or higuer than 0.8, 0.9 and 1, respectively). The quantitation model developed from SORS exhibited a higher R2 than from CRS data, and prediction errors below 5% from SORS versus errors between 5 and 13% from CRS data. These results reveal the ability of SORS to avoid the influence of fluorescence, a major drawback when analysing Raman spectra, but also the potential of the technique as a fast, non-destructive and non-invasive analytical technique in the field of food analysis. In conclusion, the tandem 'SORS-chemometrics' has been shown to be a potential tool in the food quality and food authentication fields. Thus, it is necessary to perform further investigations in this field in order to advance the knowledge of this technique and to be able to develop new methods of rapid analysis. Partial least squares regression ; Chemistry ; Linear discriminant analysis ; Chemometrics ; Raman spectroscopy ; Artificial intelligence ; Chromatography ; Pattern recognition (psychology) ; Analytical Chemistry (journal) ; Biological system ; Mathematics ; Computer science ; Statistics ; Optics Spectroscopy and Chemometric Analyses ; Spectroscopy Techniques in Biomedical and Chemical Research ; Advanced Chemical Sensor Technologies
Authors: Stephanie T. P. Mezger | Alma M.A. Mingels | Matthieu Soulié | Carine J. Peutz‐Kootstra | Otto Bekers | Paul Mulder | Ron M. A. Heeren | Berta Cillero‐Pastor
Source: International Journal of Molecular Sciences (article, 2022-11-10)
Field: Chemistry — Spectroscopy

Protein Alterations in Cardiac Ischemia/Reperfusion Revealed by Spatial-Omics Myocardial infarction is the most common cause of death worldwide. An understanding of the alterations in protein pathways is needed in order to develop strategies that minimize myocardial damage. To identify the protein signature of cardiac ischemia/reperfusion (I/R) injury in rats, we combined, for the first time, protein matrix-assisted laser desorption/ionization mass spectrometry imaging (MALDI-MSI) and label-free proteomics on the same tissue section placed on a conductive slide. Wistar rats were subjected to I/R surgery and sacrificed after 24 h. Protein MALDI-MSI data revealed ischemia specific regions, and distinct profiles for the infarct core and border. Firstly, the infarct core, compared to histologically unaffected tissue, showed a significant downregulation of cardiac biomarkers, while an upregulation was seen for coagulation and immune response proteins. Interestingly, within the infarct tissue, alterations in the cytoskeleton reorganization and inflammation were found. This work demonstrates that a single tissue section can be used for protein-based spatial-omics, combining MALDI-MSI and label-free proteomics. Our workflow offers a new methodology to investigate the mechanisms of cardiac I/R injury at the protein level for new strategies to minimize damage after MI. Downregulation and upregulation ; Proteomics ; Ischemia ; Inflammation ; Myocardial infarction ; Reperfusion injury ; Medicine ; Mass spectrometry imaging ; Pathology ; Bioinformatics ; Biology ; Cardiology ; Chemistry ; Internal medicine ; Biochemistry ; Mass spectrometry Mass Spectrometry Techniques and Applications ; Molecular Biology Techniques and Applications ; Advanced Proteomics Techniques and Applications
Authors: Rıfat Kurt
Source: Journal of Wood Science (article, 2022-12-01)
Field: Materials Science — Polymers and Plastics

Control of system parameters by estimating screw withdrawal strength values of particleboards using artificial neural network-based statistical control charts Abstract In this study, with data obtained from a particleboard factory, screw withdrawal strength (SWS) values of particleboards were estimated using artificial neural networks (ANNs). Predictive control charts were also created. A total of seven independent variables were used for the ANN model: modulus of elasticity (MoE), surface soundness (SS), internal bond strength (IBS), density, press time, press temperature, and press pressure. The results showed that the ANN-based individual moving range (I-MR) and cumulative sum (CUSUM) control charts created for SWS values detected out-of-control signal points close to those of the real-time control charts. Among the selected independent variables, IBS was the most important parameter affecting SWS. The most suitable press temperatures and times for high SWS values were determined as 198–201 °C and 165–175 s, respectively. Moreover, the boards with 2500–2800 N/mm 2 MoE and 0.55 N/mm 2 IBS values exhibited the best SWS. Artificial neural network ; CUSUM ; Control chart ; Mathematics ; Statistics ; Range (aeronautics) ; Materials science ; Composite material ; Computer science ; Artificial intelligence Natural Fiber Reinforced Composites ; Postharvest Quality and Shelf Life Management ; Wood Treatment and Properties
Authors: R. Pandiselvam | V. Prithviraj | M. R. Manikantan | Shameena Beegum | S. V. Ramesh | Anjineyulu Kothakota | A. C. Mathew | K. B. Hebbar | Cristina Maria Maerescu | Florin Leontin Criste | Claudia Terezia Socol
Source: Frontiers in Nutrition (article, 2022-09-23)
Field: Chemistry — Inorganic Chemistry

Dynamics of biochemical attributes and enzymatic activities of pasteurized and bio-preserved tender coconut water during storage The potential of bio-preservatives, namely, nisin, natamycin, and polylysine, as viable alternatives to chemical preservatives for storage of tender coconut water (TCW) during refrigerated storage (5 ± 2°C) was explored. Bio-preservative treatments were carried out after optimized heat treatment (85°C for 5 min) of TCW to establish its storage characteristics. Various concentrations (up to 125 ppm) of bio-preservatives were used for the preservation, and quality parameters of resultant TCW were assessed based on physicochemical characteristics and Food and Agriculture Organization (FAO) guidelines and statistical analysis applied. Analysis of variance (ANOVA) and <i>post-hoc</i> test revealed that pH and overall acceptability (OA) are the major governing factors that determine spoilage of TCW (<i>p</i> < 0.05). Overall, the polylysine combination was found to be most effective in ensuring quality retention of TCW. It was concluded that pasteurized TCW shelf life could be extended up to 20 days using bio-preservatives. Pasteurization ; Cold storage ; Chemistry ; Enzyme ; Food science ; Biotechnology ; Biology ; Biochemistry ; Horticulture Coconut Research and Applications ; GABA and Rice Research
Authors: Yunzhu An | Menghan Su | Yuanchao Hu | S. L. Hu | Tao Huang | Baina He | Minghao Yang | Kaiqiang Yin | Yitong Lin
Source: Frontiers in Energy Research (article, 2022-01-05)
Field: Materials Science — Materials Chemistry

The Influence of Humidity on Electron Transport Parameters and Insulation Performance of Air The environmental conditions affect the external insulation performance of power equipment. In order to study the physical characteristics of air discharge, the microscopic process of electron–molecule collision in the air based on the Boltzmann equation has been studied in this paper. The influence of humidity on the air gap insulation performance was also analyzed. The calculation results show that with the temperature 300 K and the pressure 1.0 atm, the electron energy distribution function and electron transport parameters varied with the air relative humidity. As the air relative humidity is increased by each 30%, the average electron energy decreases by about 0.2 eV, the reduced electron mobility decreases by about 0.25 × 10 23 [1/(V·m·s)], the reduced electron diffusion coefficient decreases by about 0.2 × 10 24 [1/(m s)], and the effective ionization coefficient decreases by about 4 × 10 −24 m 2 . As the air relative humidity increases from 0% to 60%, the critical breakdown electric field increases by 1.22 kV/cm. Relative humidity ; Electric field ; Humidity ; Electron ; Diffusion ; Ionization ; Materials science ; Analytical Chemistry (journal) ; Atomic physics ; Boltzmann equation ; Chemistry ; Thermodynamics ; Physics ; Ion High voltage insulation and dielectric phenomena ; Aerosol Filtration and Electrostatic Precipitation ; High-Voltage Power Transmission Systems
Authors: Kristen E. Fiore | Martijn J. Patist | Sam Giannakoulias | Cheng‐Hsin Huang | Hitesh Verma | Bhavesh Khatri | Richard P. Cheng | Jayanta Chatterjee | E. James Petersson
Source: RSC Chemical Biology (article, 2022-01-01)
Field: Chemistry — Organic Chemistry

Structural impact of thioamide incorporation into a β-hairpin The thioamide is a naturally-occurring single atom substitution of the canonical amide bond. The exchange of oxygen to sulfur alters the amide's physical and chemical characteristics, thereby expanding its functionality. Incorporation of thioamides in prevalent secondary structures has demonstrated that they can either have stabilizing, destabilizing, or neutral effects. We performed a systematic investigation of the structural impact of thioamide incorporation in a β-hairpin scaffold with nuclear magnetic resonance (NMR). Thioamides as hydrogen bond donors did not increase the foldedness of the more stable "YKL" variant of this scaffold. In the less stable "HPT" variant of the scaffold, the thioamide could be stabilizing as a hydrogen bond donor and destabilizing as a hydrogen bond acceptor, but the extent of the perturbation depended upon the position of incorporation. To better understand these effects we performed structural modelling of the macrocyclic folded HPT variants. Finally, we compare the thioamide effects that we observe to previous studies of both side-chain and backbone perturbations to this β-hairpin scaffold to provide context for our observations. Thioamide ; Chemistry ; Amide ; Hydrogen bond ; Context (archaeology) ; Scaffold ; Sulfur ; Stereochemistry ; Crystallography ; Combinatorial chemistry ; Organic chemistry ; Molecule Quinazolinone synthesis and applications ; Chemical Synthesis and Analysis ; Advanced Synthetic Organic Chemistry
Authors: Yi Xu | Anastasios Koidis | Xingguo Tian | Sai Xu | Xiaoyan Xu | Xiaoqun Wei | Aimin Jiang | Hongtao Lei
Source: Foods (article, 2022-12-19)
Field: Chemistry — Analytical Chemistry

Bayesian Fusion Model Enhanced Codfish Classification Using Near Infrared and Raman Spectrum In this study, a Bayesian-based decision fusion technique was developed for the first time to quickly and non-destructively identify codfish using near infrared (NIRS) and Raman spectroscopy (RS). NIRS and RS spectra from 320 codfish samples were collected, and separate partial least squares discriminant analysis (PLS-DA) models were developed to establish the relationship between the raw data and cod identity for each spectral technique. Three decision fusion methods: decision fusion, data layer or feature layer, were tested and compared. The decision fusion model based on the Bayesian algorithm (NIRS-RS-B) was developed on the optimal discrimination features of NIRS and RS data (NIRS-RS) extracted by the PLS-DA method whereas the other fusion models followed conventional, non-Bayesian approaches. The Bayesian model showed enhanced classification metrics (92% sensitivity, 98% specificity, 98% accuracy) that were significantly superior to those demonstrated by any of other two spectroscopic methods (NIRS, RS) and the two data fusion methods (data layer fused, NIRS-RS-D, or feature layer fused, NIRS-RS-F). This novel proposed approach can provide an alternative classification for codfish and potentially other food speciation cases. Pattern recognition (psychology) ; Bayesian probability ; Artificial intelligence ; Linear discriminant analysis ; Fusion ; Partial least squares regression ; Feature (linguistics) ; Computer science ; Chemometrics ; Mathematics ; Machine learning Spectroscopy and Chemometric Analyses ; Spectroscopy Techniques in Biomedical and Chemical Research ; Identification and Quantification in Food
Authors: Hongbo Li | Shuang Lv | Feng Li | Peng Peng | Liangbin Hu | Zhenbin Liu | Subrota Hati | Bimal Chitrakar | Haizhen Mo
Source: Foods (article, 2022-07-15)
Field: Chemistry — Analytical Chemistry

Smartphone-Based Image Analysis for Rapid Evaluation of Kiwifruit Quality during Cold Storage As a vitamin C-rich fruit, choosing the eating time for kiwifruit with the best quality during the shelf period is still a problem for consumers. This paper mainly focuses on the correlation between cold storage time, quality indexes, volatile flavor compounds of postharvest kiwifruit and RGB value readouts from photos taken by mobile phone. Results indicated that the R to B ratio values (Central R/B) and B to G ratio values (Central B/G) of the central site of kiwifruit were strongly associated with storage time and all quality indicators. The central R/B was negatively correlated with titratable acidity, vitamin C and 2,6-Nonadienal contents and firmness and positively correlated with storage time, weight loss, soluble solids content, total soluble sugars, total plate counts and 1,3-Cyclooctadiene. We provide a novel and smart strategy to predict the shelf life and quality parameters of kiwifruit by capturing and calculating RGB values using a smartphone. Cold storage ; Quality (philosophy) ; Computer science ; Environmental science ; Computer vision ; Horticulture ; Agricultural engineering ; Biology ; Engineering ; Physics Spectroscopy and Chemometric Analyses ; Postharvest Quality and Shelf Life Management ; Phytochemicals and Antioxidant Activities
Authors: Mahdi Shavandi | Majid Javanmard | Alireza Basiri
Source: Food Science & Nutrition (article, 2022-08-09)
Field: Chemistry — Analytical Chemistry

Novel infrared puffing: Effect on physicochemical attributes of puffed rice (<i>Oryza sativa</i> L.) The effect of novel infrared (IR) puffing and various IR powers (350, 450, and 550 Watts [W]) at various distances (10, 20, and 30 cm) on physicochemical characteristics of puffed rice (puffing properties, color, total phenolic content [TPC], antioxidant activity, peroxide value, and morphology) was investigated. By reducing the distance and increasing the IR power, the volume puffing was significantly increased (<i>p</i> < .05), and bulk density was significantly decreased (<i>p</i> < .05) but there was no significant difference in the length/breadth ratio. The IR puffing effect on color, the TPC, antioxidant activity, and food compounds' analysis through Fourier transform infrared (FTIR) spectra were significant (<i>p</i> < .05) during IR puffing. The scanning electron microscopy (SEM) images showed that by increasing the IR power and decreasing the sample distance from the IR source, the size of protrusions was increased (the volume of the protrusions). The maximum increase in the protrusions size was observed in 10 cm distance and 550 W power of IR. This is the first report on the IR puffing of rice and according to the results, the IR puffing technology has a high efficiency at the rice puffing. Chemistry ; Fourier transform infrared spectroscopy ; Scanning electron microscope ; Infrared ; Analytical Chemistry (journal) ; Antioxidant ; Food science ; Infrared spectroscopy ; Volume (thermodynamics) ; Oryza sativa ; Nuclear chemistry ; Materials science ; Chromatography ; Biochemistry ; Organic chemistry ; Chemical engineering Spectroscopy and Chemometric Analyses ; GABA and Rice Research ; Phytochemicals and Antioxidant Activities
Authors: Qingxiang Ji | Xueyan Chen | Vincent Laude | Jun Liang | Guodong Fang | Changguo Wang | Rasoul Alaee | Muamer Kadic
Source: Chinese Journal of Aeronautics (article, 2022-09-02)
Field: Materials Science — Electronic, Optical and Magnetic Materials

Selective thermal emission and infrared camouflage based on layered media Infrared camouflage based on artificial thermal metasurfaces has recently attracted significant attention. By eliminating thermal radiation differences between the object and the background, it is possible to hide a given object from infrared detection. Infrared camouflage is an important element that increases the survivability of aircraft and missiles, by reducing target susceptibility to infrared guided threats. Herein, a simple and practicable design is theoretically presented based on a multilayer film for infrared stealth, with distinctive advantages of scalability, flexible fabrication, and structural simplicity. The multilayer medium consists of silicon substrate, carbon layer and zinc sulfide film, the optical properties of which are determined by transfer matrix method. By locally changing the thickness of the coating film, the spatial tunability and continuity in thermal emission are demonstrated. A continuous change of emissive power is further obtained and consequently implemented to achieve thermal camouflage functionality. In addition, other functionalities, like thermal illusion and thermal coding, are demonstrated by thickness-engineered multilayer films. Camouflage ; Infrared ; Materials science ; Fabrication ; Optoelectronics ; Thermal ; Coating ; Optics ; Survivability ; Substrate (aquarium) ; Nanotechnology ; Computer science Metamaterials and Metasurfaces Applications ; Thermal Radiation and Cooling Technologies ; Advanced Antenna and Metasurface Technologies
Authors: Hanwen Zhang | Xiaolei Liu | Hongbo Zhang | Yingqi Li | Yuli Wang | Yuning Feng | Kan Deng | Yi Lei | Biao Huang | Fan Lin
Source: Frontiers in Oncology (article, 2022-05-11)
Field: Materials Science — Materials Chemistry

Differentiation of Meningiomas and Gliomas by Amide Proton Transfer Imaging: A Preliminary Study of Brain Tumour Infiltration APT can be used for the differential diagnosis of meningioma and glioma, but APT<sub>mean</sub> values can only be used for the differential diagnosis of HGGs and meningiomas or HGGs and LGGs. Gliomas exhibit more obvious changes than meningiomas in APT images of brain tissue; this outcome may be caused by brain infiltration. Mann–Whitney U test ; Glioma ; Magnetic resonance imaging ; Medicine ; Nuclear medicine ; Receiver operating characteristic ; Meningioma ; Pathology ; Radiology ; Internal medicine Lanthanide and Transition Metal Complexes ; Magnetism in coordination complexes ; Electron Spin Resonance Studies
Authors: Oswaldo Diéguez | Massimiliano Stengel
Source: Physical Review X (article, 2022-07-05)
Field: Materials Science — Materials Chemistry

Translational Covariance of Flexoelectricity at Ferroelectric Domain Walls Macroscopic descriptions of ferroelectrics have an obvious appeal in terms of efficiency and physical intuition. Their predictive power, however, has often been thwarted by the lack of a systematic procedure to extract the relevant materials parameters from the microscopics. Here we address this limitation by establishing an unambiguous two-way mapping between spatially inhomogeneous fields and discrete lattice modes. This yields a natural treatment of gradient couplings in the macroscopic regime via a longwavelength expansion of the crystal Hamiltonian. Our analysis reveals an inherent arbitrariness in both the flexoelectric and polarization gradient coefficients, which we ascribe to a translational freedom in the definition of the polar distortion pattern. Remarkably, such arbitrariness cancels out in all physically measurable properties (relaxed atomic structure and energetics) derived from the model, pointing to a generalized translational covariance in the continuum description of inhomogeneous ferroelectric structures. We demonstrate our claims with extensive numerical tests on 180domain walls in common ferroelectric perovskites, finding excellent agreement between the continuum model and direct firstprinciples calculations. Flexoelectricity ; Ferroelectricity ; Covariance ; Domain (mathematical analysis) ; Physics ; Materials science ; Piezoelectricity ; Quantum mechanics ; Acoustics ; Mathematics ; Dielectric ; Mathematical analysis Nonlocal and gradient elasticity in micro/nano structures ; Electromagnetic Effects on Materials ; Acoustic Wave Resonator Technologies
Authors: Nayara Formiga Rodrigues | Alisson V. Brito | Jorge Gabriel Gomes Souza Ramos | Koje Daniel Vasconcelos Mishina | Francisco Antônio Belo | Abel Cavalcante Lima Filho
Source: Sensors (article, 2022-07-06)
Field: Chemistry — Analytical Chemistry

Misfire Detection in Automotive Engines Using a Smartphone through Wavelet and Chaos Analysis Besides the failures that cause accidents, there are the ones responsible for preventing the car's motion capacity. These failures cause inconveniences to the passengers and expose them to the dangers of the road. Although modern vehicles are equipped with a failure detection system, it does not provide an online approach to the drivers. Third-party devices and skilled labor are necessary to manage the data for failure characterization. One of the most common failures in engines is called misfire, and it happens when the spark is weak or inexistent, compromising the whole set. In this work, two algorithms are compared, based on Wavelet Multiresolution Analysis (WMA) and another using an approach performing signal analysis based on Chaos using the density of maxima (SAC-DM) to identify misfare in a combustion engine of a working automotive vehicle. Experimental tests were carried out in a car to validate the techniques for the engine without failure, with failure in one piston, and with two failed pistons. The results made it possible to obtain the failure diagnosis for 100% of the cases for both WMA and SAC-DM methods, but a shorter time window when using the last one. Wavelet ; Automotive industry ; Piston (optics) ; Automotive engineering ; SPARK (programming language) ; Automotive engine ; Computer science ; Set (abstract data type) ; Engineering ; Reliability engineering ; Artificial intelligence Spectroscopy and Chemometric Analyses ; Fault Detection and Control Systems ; Advanced Chemical Sensor Technologies