jablonkagroup/rise_ai_scientists huggingface dataset:
Authors: Imanuel Bier | Dana O’Connor | Yun-Ting Hsieh | Wen Wen | Anna M. Hiszpanski | T. Yong-Jin Han | Noa Marom
Source: CrystEngComm (article, 2021-01-01)
Field: Chemistry — Physical and Theoretical Chemistry

Crystal structure prediction of energetic materials and a twisted arene with Genarris and GAtor A molecular crystal structure prediction workflow, based on the random structure generator, Genarris, and the genetic algorithm (GA), GAtor, is successfully applied to two energetic materials and a chiral arene. Crystal (programming language) ; Materials science ; Crystallography ; Crystal structure ; Energetic material ; Crystal structure prediction ; Chemistry ; Computer science ; Organic chemistry Crystallography and molecular interactions ; Energetic Materials and Combustion ; Crystallization and Solubility Studies
Authors: Alexandra Brito | Dhwanit Dave | Ayala Lampel | Vânia I. B. Castro | Daniela Kroiss | Rui L. Reis | Tell Tuttle | Rein V. Ulijn | Ricardo A. Pires | Iva Pashkuleva
Source: Journal of the American Chemical Society (article, 2021-11-19)
Field: Materials Science — Biomaterials

Expanding the Conformational Landscape of Minimalistic Tripeptides by Their <i>O</i>-Glycosylation We report on the supramolecular self-assembly of tripeptides and their <i>O</i>-glycosylated analogues, in which the carbohydrate moiety is coupled to a central serine or threonine flanked by phenylalanine residues. The substitution of serine with threonine introduces differential side-chain interactions, which results in the formation of aggregates with different morphology. <i>O</i>-glycosylation decreases the aggregation propensity because of rebalancing of the π interactions. The glycopeptides form aggregates with reduced stiffness but increased thermal stability. Our results demonstrate that the designed minimalistic glycopeptides retain critical functional features of glycoproteins and therefore are promising tools for elucidation of molecular mechanisms involved in the glycoprotein interactome. They can also serve as an inspiration for the design of functional glycopeptide-based biomaterials. Chemistry ; Glycopeptide ; Tripeptide ; Threonine ; Glycosylation ; Glycoprotein ; Interactome ; Moiety ; Serine ; Biochemistry ; Peptide ; Stereochemistry ; Phosphorylation Supramolecular Self-Assembly in Materials ; Glycosylation and Glycoproteins Research ; Carbohydrate Chemistry and Synthesis
Authors: Ali Farokhi Nejad | Mohamad Yusuf Salim | Seyed Saeid Rahimian Koloor | Stanislav Petřík | Mohd Yazid Yahya | Shukur Abu Hassan | Mohd Kamal Mohd Shah
Source: Polymers (review, 2021-10-02)
Field: Materials Science — Polymers and Plastics

Hybrid and Synthetic FRP Composites under Different Strain Rates: A Review As a high-demand material, polymer matrix composites are being used in many advanced industrial applications. Due to ecological issues in the past decade, some attention has been paid to the use of natural fibers. However, using only natural fibers is not desirable for advanced applications. Therefore, hybridization of natural and synthetic fibers appears to be a good solution for the next generation of polymeric composite structures. Composite structures are normally made for various harsh operational conditions, and studies on loading rate and strain-dependency are essential in the design stage of the structures. This review aimed to highlight the different materials' content of hybrid composites in the literature, while addressing the different methods of material characterization for various ranges of strain rates. In addition, this work covers the testing methods, possible failure, and damage mechanisms of hybrid and synthetic FRP composites. Some studies about different numerical models and analytical methods that are applicable for composite structures under different strain rates are described. Materials science ; Composite material ; Fibre-reinforced plastic ; Composite number ; Synthetic fiber ; Strain rate ; Natural fiber ; Advanced composite materials ; Characterization (materials science) ; Fiber-reinforced composite ; Fiber ; Nanotechnology Natural Fiber Reinforced Composites ; Mechanical Behavior of Composites ; Structural Behavior of Reinforced Concrete
Authors: Alexander L. Bowler | Josep Escrig | Michael P. Pound | Nicholas J. Watson
Source: Fermentation (article, 2021-03-04)
Field: Chemistry — Analytical Chemistry

Predicting Alcohol Concentration during Beer Fermentation Using Ultrasonic Measurements and Machine Learning Beer fermentation is typically monitored by periodic sampling and off-line analysis. In-line sensors would remove the need for time-consuming manual operation and provide real-time evaluation of the fermenting media. This work uses a low-cost ultrasonic sensor combined with machine learning to predict the alcohol concentration during beer fermentation. The highest accuracy model (R2 = 0.952, mean absolute error (MAE) = 0.265, mean squared error (MSE) = 0.136) used a transmission-based ultrasonic sensing technique along with the measured temperature. However, the second most accurate model (R2 = 0.948, MAE = 0.283, MSE = 0.146) used a reflection-based technique without the temperature. Both the reflection-based technique and the omission of the temperature data are novel to this research and demonstrate the potential for a non-invasive sensor to monitor beer fermentation. Fermentation ; Ultrasonic sensor ; Mean squared error ; Reflection (computer programming) ; Mean absolute error ; Mean squared prediction error ; Alcohol ; Artificial intelligence ; Biological system ; Approximation error ; Computer science ; Machine learning ; Process engineering ; Mathematics ; Acoustics ; Statistics ; Chemistry ; Food science ; Engineering ; Biochemistry Spectroscopy and Chemometric Analyses ; Microfluidic and Capillary Electrophoresis Applications ; Advanced Chemical Sensor Technologies
Authors: Tian Gao | Anil Kumar Nalini Chandran | Puneet Paul | Harkamal Walia | Hongfeng Yu
Source: Sensors (article, 2021-12-08)
Field: Chemistry — Analytical Chemistry

HyperSeed: An End-to-End Method to Process Hyperspectral Images of Seeds High-throughput, nondestructive, and precise measurement of seeds is critical for the evaluation of seed quality and the improvement of agricultural productions. To this end, we have developed a novel end-to-end platform named <i>HyperSeed</i> to provide hyperspectral information for seeds. As a test case, the hyperspectral images of rice seeds are obtained from a high-performance line-scan image spectrograph covering the spectral range from 600 to 1700 nm. The acquired images are processed via a graphical user interface (GUI)-based open-source software for background removal and seed segmentation. The output is generated in the form of a hyperspectral cube and curve for each seed. In our experiment, we presented the visual results of seed segmentation on different seed species. Moreover, we conducted a classification of seeds raised in heat stress and control environments using both traditional machine learning models and neural network models. The results show that the proposed 3D convolutional neural network (3D CNN) model has the highest accuracy, which is 97.5% in seed-based classification and 94.21% in pixel-based classification, compared to 80.0% in seed-based classification and 85.67% in seed-based classification from the support vector machine (SVM) model. Moreover, our pipeline enables systematic analysis of spectral curves and identification of wavelengths of biological interest. End-to-end principle ; Hyperspectral imaging ; Process (computing) ; Computer science ; Artificial intelligence ; Computer vision ; Remote sensing ; Geography Spectroscopy and Chemometric Analyses ; Smart Agriculture and AI ; Leaf Properties and Growth Measurement
Authors: Zhiming Huang | Jiaxiang Xin | Shanshan Sun | Yi Li | Daxiu Wei | Jing Zhu | Xuelu Wang | Jiachen Wang | Ye‐Feng Yao
Source: Foods (article, 2021-12-09)
Field: Chemistry — Analytical Chemistry

Rapid Identification of Adulteration in Edible Vegetable Oils Based on Low-Field Nuclear Magnetic Resonance Relaxation Fingerprints Most current approaches applied for the essential identification of adulteration in edible vegetable oils are of limited practical benefit because they require long analysis times, professional training, and costly instrumentation. The present work addresses this issue by developing a novel simple, accurate, and rapid identification approach based on the magnetic resonance relaxation fingerprints obtained from low-field nuclear magnetic resonance spectroscopy measurements of edible vegetable oils. The relaxation fingerprints obtained for six types of edible vegetable oil, including flaxseed oil, olive oil, soybean oil, corn oil, peanut oil, and sunflower oil, are demonstrated to have sufficiently unique characteristics to enable the identification of the individual types of oil in a sample. By using principal component analysis, three characteristic regions in the fingerprints were screened out to create a novel three-dimensional characteristic coordination system for oil discrimination and adulteration identification. Univariate analysis and partial least squares regression were used to successfully quantify the oil adulteration in adulterated binary oil samples, indicating the great potential of the present approach on both identification and quantification of edible oil adulteration. Edible oil ; Vegetable oil ; Sunflower oil ; Adulterant ; Identification (biology) ; Food science ; Peanut oil ; Chemistry ; Biotechnology ; Chromatography ; Botany ; Biology ; Raw material Spectroscopy and Chemometric Analyses ; Advanced Chemical Sensor Technologies ; Metabolomics and Mass Spectrometry Studies
Authors: Robert Barlow | Adam G. Fitzgerald | Joanne Hughes | Kate McMillan | Sean C. Moore | Anita Sikes | Aarti B. Tobin | Peter Watkins
Source: Metabolites (review, 2021-03-15)
Field: Chemistry — Spectroscopy

Rapid Evaporative Ionization Mass Spectrometry: A Review on Its Application to the Red Meat Industry with an Australian Context The red meat supply chain is a complex network transferring product from producers to consumers in a safe and secure way. There can be times when fragmentation can arise within the supply chain, which could be exploited. This risk needs reduction so that meat products enter the market with the desired attributes. Rapid Evaporative Ionisation Mass Spectrometry (REIMS) is a novel ambient mass spectrometry technique originally developed for rapid and accurate classification of biological tissue which is now being considered for use in a range of additional applications. It has subsequently shown promise for a range of food provenance, quality and safety applications with its ability to conduct ex vivo and in situ analysis. These are regarded as critical characteristics for technologies which can enable real-time decision making in meat processing plants and more broadly throughout the sector. This review presents an overview of the REIMS technology, and its application to the areas of provenance, quality and safety to the red meat industry, particularly in an Australian context. Context (archaeology) ; Supply chain ; Meat packing industry ; Fragmentation (computing) ; Product (mathematics) ; Mass spectrometry ; Computer science ; Quality (philosophy) ; Food safety ; Business ; Chemistry ; Food science ; Marketing ; Chromatography ; Biology ; Physics ; Mathematics Mass Spectrometry Techniques and Applications ; Ion-surface interactions and analysis ; Analytical chemistry methods development
Authors: Donatella Loru | Amanda L. Steber | Pablo Pinacho | Sébastien Gruet | Berhane Temelso | Anouk M. Rijs | Cristóbal Pérez | Melanie Schnell
Source: Physical Chemistry Chemical Physics (article, 2021-01-01)
Field: Chemistry — Spectroscopy

How does the composition of a PAH influence its microsolvation? A rotational spectroscopy study of the phenanthrene–water and phenanthridine–water clusters We report on the noncovalent intermolecular interactions established between the polycyclic aromatic hydrocarbons phenanthrene and phenanthridine with water. Such noncovalent interactions involving extended aromatic systems and water molecules are ubiquitous in a variety of chemical and biological systems. Our study provides spectroscopic results on simple model systems to understand the impact that an extended aromatic surface and the presence of a heteroatom have on the nature of the noncovalent interactions established with the solvent. Microhydrated phenanthrene and phenanthridine clusters with up to three water molecules have been observed and unambiguously characterised by means of broadband rotational spectroscopy and quantum chemical calculations. The presence of a nitrogen atom in the backbone of phenanthridine remarkably affects the geometries of the water clusters and the interaction networks at play, with O-HN and C-HO interactions becoming preferred in the phenanthridine-water clusters over the O-Hπ interactions seen in the phenanthrene-water clusters. The presence of this heteroatom induces nuclear quadrupole coupling, which was used to understand the cooperativity effects found with increasing cluster size. Our results provide important insight to draw a more complete picture of the noncovalent interactions involving solvent molecules and aromatic systems larger than benzene, and they can be significant to enhance our understanding of the aromatic-polar interactions at play in a myriad of chemical and biological contexts. Phenanthrene ; Phenanthridine ; Chemistry ; Spectroscopy ; Photochemistry ; Rotational spectroscopy ; Computational chemistry ; Environmental chemistry ; Stereochemistry ; Organic chemistry ; Molecule ; Physics Molecular Spectroscopy and Structure ; Atmospheric Ozone and Climate ; Astrophysics and Star Formation Studies
Authors: Mourad Kharbach | Huiwen Yu | Rabie Kamal | Issam Barra | Ilias Marmouzi | Yahia Cherrah | Katim Alaoui | Abdelaziz Bouklouze | Yvan Vander Heyden
Source: Talanta (article, 2021-01-07)
Field: Chemistry — Analytical Chemistry

New insights into the Argan oil categories characterization: Chemical descriptors, FTIR fingerprints, and chemometric approaches Chemistry ; Fourier transform infrared spectroscopy ; Characterization (materials science) ; Chemometrics ; Environmental chemistry ; Chromatography ; Nanotechnology ; Chemical engineering Spectroscopy and Chemometric Analyses ; Edible Oils Quality and Analysis ; Meat and Animal Product Quality
Authors: Mohammed A. Shams | H. Anis | Mohammed El-Shahat
Source: Energies (article, 2021-10-12)
Field: Materials Science — Materials Chemistry

Denoising of Heavily Contaminated Partial Discharge Signals in High-Voltage Cables Using Maximal Overlap Discrete Wavelet Transform Online detection of partial discharges (PD) is imperative for condition monitoring of high voltage equipment as well as power cables. However, heavily contaminated sites often burden the signals with various types of noise that can be challenging to remove (denoise). This paper proposes an algorithm based on the maximal overlap discrete wavelet transform (MODWT) to denoise PD signals originating from defects in power cables contaminated with various levels of noises. The three most common noise types, namely, Gaussian white noise (GWN), discrete spectral interference (DSI), and stochastic pulse shaped interference (SPI) are considered. The algorithm is applied to an experimentally acquired void-produced partial discharge in a power cable. The MODWT-based algorithm achieved a good improvement in the signal-to-noise ratio (SNR) and in the normalized correlation coefficient (NCC) for the three types of noises. The MODWT-based algorithm performance was also compared to that of the empirical Bayesian wavelet transform (EBWT) algorithm, in which the former showed superior results in denoising SPI and DSI, as well as comparable results in denoising GWN. Finally, the algorithm performance was tested on a PD signal contaminated with the three type of noises simultaneously in which the results were also superior. Partial discharge ; Discrete wavelet transform ; Noise reduction ; Gaussian noise ; Algorithm ; Noise (video) ; Wavelet ; Interference (communication) ; Additive white Gaussian noise ; White noise ; Computer science ; Wavelet transform ; Mathematics ; Electronic engineering ; Artificial intelligence ; Engineering ; Voltage ; Telecommunications ; Electrical engineering High voltage insulation and dielectric phenomena ; Image and Signal Denoising Methods ; Power Transformer Diagnostics and Insulation
Authors: Amirmahdi Mohammadzadeh | Saba Baraghani | Shenchu Yin | Fariborz Kargar | Jonathan P. Bird | Alexander A. Balandin
Source: Applied Physics Letters (article, 2021-03-01)
Field: Materials Science — Electronic, Optical and Magnetic Materials

Evidence for a thermally driven charge-density-wave transition in 1T-TaS2 thin-film devices: Prospects for GHz switching speed We report on the room-temperature switching of 1T-TaS2 thin-film charge-density-wave devices, using nanosecond-duration electrical pulsing to construct their time-resolved current–voltage characteristics. The switching action is based upon the nearly commensurate to incommensurate charge-density-wave phase transition in this material, which has a characteristic temperature of 350 K at thermal equilibrium. For sufficiently short pulses, with rise times in the nanosecond range, self-heating of the devices is suppressed, and their current–voltage characteristics are weakly nonlinear and free of hysteresis. This changes as the pulse duration is increased to ∼200 ns, where the current develops pronounced hysteresis that evolves nonmonotonically with the pulse duration. By combining the results of our experiments with a numerical analysis of transient heat diffusion in these devices, we clearly reveal the thermal origins of their switching. In spite of this thermal character, our modeling suggests that suitable reduction of the size of these devices should allow their operation at GHz frequencies. Hysteresis ; Nanosecond ; Thermal ; Thermal hysteresis ; Transient (computer programming) ; Phase transition ; Diffusion ; Switching time ; Pulse (music) Organic and Molecular Conductors Research ; 2D Materials and Applications ; Electronic and Structural Properties of Oxides
Authors: Ren Nakamura | Daisuke Nakajima | Hironori Sato | Yusuke Endo | Osamu Ohara | Yusuke Kawashima
Source: International Journal of Molecular Sciences (article, 2021-03-04)
Field: Chemistry — Spectroscopy

A Simple Method for In-Depth Proteome Analysis of Mammalian Cell Culture Conditioned Media Containing Fetal Bovine Serum A conditioned medium of a cell culture is widely used for various biological applications and frequently analyzed to characterize the functional proteins responsible for observed biological functions. However, a large number of abundant proteins in fetal bovine serum (FBS), usually included in the conditioned medium of a mammalian cell culture medium, hampers in-depth proteomic analysis by liquid chromatography–tandem mass spectrometry (LC-MS/MS). For a deep proteomic analysis of a conditioned medium by LC-MS/MS, we developed a simple albumin depletion approach coupled with data-independent acquisition (DIA)-mode LC-MS/MS for the conditioned medium of mammalian cells in this study. The results showed that this approach enabled the detection of more than 3700 cell-derived proteins in the cell culture supernatant containing FBS. We further demonstrated the potency of this approach by analyzing proteins in the conditioned media of HeLa cells with and without tumor necrosis factor (TNF) stimulation: &gt;40 differentially accumulated proteins, including four cytokines, upon TNF stimulation were identified in the culture media, which were hardly detected by conventional proteome approaches in the literature. Proteome ; Fetal bovine serum ; Cell culture ; HeLa ; Bovine serum albumin ; Proteomics ; Tumor necrosis factor alpha ; Cell ; Biology ; Chemistry ; Cell biology ; Molecular biology ; Biochemistry ; Immunology Advanced Proteomics Techniques and Applications ; Molecular Biology Techniques and Applications ; Viral Infectious Diseases and Gene Expression in Insects
Authors: Anna Korus
Source: Journal of Food Science and Technology (article, 2021-02-10)
Field: Chemistry — Analytical Chemistry

Effect of pre-treatment and drying methods on the content of minerals, B-group vitamins and tocopherols in kale (Brassica oleracea L. var. acephala) leaves Dried vegetables are widely used in food production. Kale leaves, due to their high health-promoting properties, can be a valuable raw material for drying. The aim of the study was to evaluate the effect of blanching, drying methods (air-drying, freeze-drying), the time and temperature of storage on the content of ash, minerals, vitamins B<sub>1</sub>, B<sub>2</sub>, and tocopherols in dried kale products. The dried products were evaluated directly after processing and after 12 months of storage at ambient temperature, 18-20 °C and cold temperature, 8-10 °C. In 100 g dry matter from fresh raw material the dominant minerals were potassium (2613 mg), calcium (1346 mg), phosphorus (432 mg), magnesium (129 mg). Kale leaves had 0.828 mg vitamin B<sub>1</sub>, 1.533 mg vitamin B<sub>2</sub> and 16.55 mg total tocopherols per 100 g of dry matter. Blanching, applied prior to drying, significantly reduced the levels of minerals (3-38%) and vitamins (8-45%), except for calcium, zinc and manganese. This pre-treatment had, however, a beneficial effect, especially on vitamin retention during the storage of dried products. After 12 month storage, the losses of vitamin B<sub>1</sub>, B<sub>2</sub> and total tocopherols in dried, previously blanched, raw materials ranged from 3 to 10%, 1 to 4%, and 1 to 16%, respectively, depending on the type of sample. In the dried products obtained from unblanched raw material, the losses were larger and amounted to 10-17%, 8-16% and 4-17%, respectively. Throughout drying and storage, the minerals examined were fairly stable. Dried kale is generally a good source of minerals and vitamins. However, blanching before drying is recommended. In addition, freeze-drying and storage in cold temperature allows for higher vitamin preservation in dried kale. Blanching ; Chemistry ; Food science ; Dry matter ; Brassica oleracea ; Vitamin C ; Phosphorus ; Potassium ; Glucoraphanin ; Raw material ; Vitamin ; Brassica ; Botany ; Biochemistry ; Biology ; Glucosinolate Heavy Metals in Plants ; Phytochemicals and Antioxidant Activities ; Nutritional Studies and Diet