jablonkagroup/rise_ai_scientists huggingface dataset:
Authors: Rainer Cramer
Source: Molecular & Cellular Proteomics (article, 2020-08-12)
Field: Chemistry — Spectroscopy

High-speed Analysis of Large Sample Sets – How Can This Key Aspect of the Omics Be Achieved? High-speed analysis of large (prote)omics sample sets at the rate of thousands or millions of samples per day on a single platform has been a challenge since the beginning of proteomics. For many years, ESI-based MS methods have dominated proteomics because of their high sensitivity and great depth in analyzing complex proteomes. However, despite improvements in speed, ESI-based MS methods are fundamentally limited by their sample introduction, which excludes off-line sample preparation/fractionation because of the time required to switch between individual samples/sample fractions, and therefore being dependent on the speed of on-line sample preparation methods such as liquid chromatography. Laser-based ionization methods have the advantage of moving from one sample to the next without these limitations, being mainly restricted by the speed of modern sample stages, <i>i.e.</i> 10 ms or less between samples. This speed matches the data acquisition speed of modern high-performing mass spectrometers whereas the pulse repetition rate of the lasers (>1 kHz) provides a sufficient number of desorption/ionization events for successful ion signal detection from each sample at the above speed of the sample stages. Other advantages of laser-based ionization methods include the generally higher tolerance to sample additives and contamination compared with ESI MS, and the contact-less and pulsed nature of the laser used for desorption, reducing the risk of cross-contamination. Furthermore, new developments in MALDI have expanded its analytical capabilities, now being able to fully exploit high-performing hybrid mass analyzers and their strengths in sensitivity and MS/MS analysis by generating an ESI-like stable yield of multiply charged analyte ions. Thus, these new developments and the intrinsically high speed of laser-based methods now provide a good basis for tackling extreme sample analysis speed in the omics. Sample (material) ; Mass spectrometry ; Sample preparation ; Laser ; Ionization ; Proteome ; Chromatography ; Analytical Chemistry (journal) ; Sample size determination ; Chemistry ; Ion-mobility spectrometry ; Computer science ; Ion ; Optics ; Physics ; Statistics ; Mathematics Mass Spectrometry Techniques and Applications ; Advanced Proteomics Techniques and Applications ; Metabolomics and Mass Spectrometry Studies
Authors: Lulu Li | Zongyun Yang | Zhao Luo | Kezhen Liu
Source: IEEE Access (article, 2020-01-01)
Field: Materials Science — Materials Chemistry

Transient Disturbances Based Non-Intrusive Ageing Condition Assessment for Cross-Bonded Cables The cross-bonding is the most common shield/sheath-bonding system now in use on single-conductor shielded power cables for long distance power transmission. But the complex bonding brings great challenges to the assessment of cable ageing conditions. This paper proposes a non-intrusive ageing assessment method using the transient disturbances originating from the system. The cable relative permittivities, instead of the traditional dielectric loss angle, were extracted from the responses of the transient disturbances to character the ageing state more sensitively. The decoupling analysis of the cross-bonded cable and the corresponding relative permittivity identification model were investigated. Since the transient disturbances appear naturally and frequently, a continuous tracking of the cable ageing conditions can be established without interferences to the power system. Moreover, only the magnitudes rather than the phase angles of the cable currents/voltages are required in this method, which effectively simplifies the functions of the signal acquisition devices. The proposed method provides a new idea to assess the ageing conditions of the cross-bonded cables, and has the potential to be applied in industry. Shielded cable ; Transient (computer programming) ; Decoupling (probability) ; Shield ; Materials science ; Ageing ; Conductor ; Computer science ; Acoustics ; Structural engineering ; Telecommunications ; Engineering ; Composite material ; Geology ; Physics ; Control engineering High voltage insulation and dielectric phenomena ; Electrical Fault Detection and Protection ; Lightning and Electromagnetic Phenomena
Authors: James Chapman | Rampi Ramprasad
Source: JOM (article, 2020-10-08)
Field: Materials Science — Materials Chemistry

Multiscale Modeling of Defect Phenomena in Platinum Using Machine Learning of Force Fields Bridging (networking) ; Transferability ; Flexibility (engineering) ; Computer science ; Density functional theory ; Bridge (graph theory) ; Statistical physics ; Nanotechnology ; Artificial intelligence ; Machine learning ; Materials science ; Mathematics ; Physics ; Quantum mechanics Machine Learning in Materials Science ; Advanced Materials Characterization Techniques ; Surface and Thin Film Phenomena
Authors: Haonan Zhang | Xuegang Huang | Chun Yin | Yuhua Cheng | Anhua Shi | Sara Dadras | Jinyang Luo
Source: IEEE Access (article, 2020-01-01)
Field: Materials Science — Materials Chemistry

Design of Hypervelocity-Impact Damage Evaluation Technique Based on Bayesian Classifier of Transient Temperature Attributes With the rapid increasement of space debris on earth orbit, the hypervelocity-impact (HVI) of space debris can cause some serious damages to the spacecraft, which can affect the operation security and reliability of spacecraft. Therefore, the damage detection of the spacecrafts has become an urgent problem to be solved. In this paper, a method is proposed to detect the damage of spacecraft. Firstly, a variable-interval method is proposed to extract the effective information from the infrared image sequence. Secondly, in order to mine the physical meaning of the thermal image sequence, five attributes are used to construct a feature space. After that, a Naive Bayesian classifier is established to mine the information of different damaged areas. Then, a maximum interclass distance function is used choose the representative of each class. Finally, in order to visualize damaged areas, the Canny operator is used to extract the edge of the damage. In the experiment, ground tests are used to simulate hypervelocity impacts in space. Historical data of natural damaged material and artificial damaged material are used to build different classifiers. After that, the effective of classifiers is illustrated by accuracy, F-score and AUC. Then, two different types of materials are detected by proposed method, Independent Component Analysis (ICA) and Fuzzy C-means (FCM). The results show that the proposed method is more accurate than other methods. Hypervelocity ; Spacecraft ; Space debris ; Computer science ; Artificial intelligence ; Pattern recognition (psychology) ; Feature extraction ; Data mining ; Aerospace engineering ; Engineering ; Physics High-Velocity Impact and Material Behavior ; Earthquake Detection and Analysis ; Mineral Processing and Grinding
Authors: Philipp Schmitt | Mark W. Hlawitschka | Hans‐Jörg Bart
Source: Chemie Ingenieur Technik (article, 2020-02-12)
Field: Chemistry — Analytical Chemistry

Centrifugal Pumps as Extractors Abstract The generation of dispersions with defined droplet size distributions is important for liquid‐liquid extraction. In this respect, the capability of a centrifugal pump to generate dispersions was investigated for different operating points. For the analysis of the mixing process, a centrifugal pump was designed translucent. High‐speed images reveal the mechanism of particle breakup. Optical measurement technology and image processing with neural networks were used to determine droplet size distributions. The influence of flow rate, rotational frequency and holdup are discussed for a paraffin oil‐water system. Rotational speed ; Breakup ; Centrifugal pump ; Mixing (physics) ; Extraction (chemistry) ; Volumetric flow rate ; Materials science ; Mechanics ; Process (computing) ; Flow (mathematics) ; Particle size ; Process engineering ; Chromatography ; Mechanical engineering ; Impeller ; Chemistry ; Computer science ; Engineering ; Physics ; Chemical engineering Petroleum Processing and Analysis ; Fluid Dynamics and Mixing ; Enhanced Oil Recovery Techniques
Authors: Sheng-Yu Tsai | Cheng-Han Li | Chien‐Chung Jeng | Ching‐Wei Cheng
Source: Sensors (article, 2020-10-21)
Field: Chemistry — Analytical Chemistry

Quality Assessment during Incubation Using Image Processing The fertilized egg is an indispensable production platform for making egg-based vaccines. This study was divided into two parts. In the first part, image processing was employed to analyze the absorption spectrum of fertilized eggs; the results show that the 580-nm band had the most significant change. In the second part, a 590-nm-wavelength LED was selected as the light source for the developed detection device. Using this device, sample images (in RGB color space) of the eggs were obtained every day during the experiment. After calculating the grayscale value of the red layer, the receiver operating characteristic curve was used to analyze the daily data to obtain the area under the curve. Subsequently, the best daily grayscale value for classifying unfertilized eggs and dead-in-shell eggs was obtained. Finally, an industrial prototype of the device designed and fabricated in this study was operated and verified. The results show that the accuracy for detecting unfertilized eggs was up to 98% on the seventh day, with the sensitivity and Youden's index being 82% and 0.813, respectively. On the ninth day, both accuracy and sensitivity reached 100%, and Youden's index reached a value of 1, showing good classification ability. Considering the industrial operating conditions, this method was demonstrated to be commercially applicable because, when used to detect unfertilized eggs and dead-in-shell eggs on the ninth day, it could achieve accuracy and sensitivity of 100% at the speed of five eggs per second. Grayscale ; RGB color model ; Receiver operating characteristic ; Sensitivity (control systems) ; Mathematics ; Youden's J statistic ; Artificial intelligence ; Computer science ; Statistics ; Engineering ; Image (mathematics) Spectroscopy and Chemometric Analyses ; Spectroscopy Techniques in Biomedical and Chemical Research ; Identification and Quantification in Food
Authors: Hani Jieun Kim | Tai-Yun Kim | Nolan J. Hoffman | Di Xiao | David E. James | Sean J. Humphrey | Pengyi Yang
Source: bioRxiv (Cold Spring Harbor Laboratory) (preprint, 2020-09-01)
Field: Chemistry — Spectroscopy

PhosR enables processing and functional analysis of phosphoproteomic data SUMMARY Mass spectrometry (MS)-based phosphoproteomics has revolutionised our ability to profile phosphorylation-based signalling in cells and tissues on a global scale. To infer the action of kinases and signalling pathways in phosphoproteomic experiments, we present PhosR, a set of tools and methodologies implemented in a suite of R packages facilitating comprehensive analysis of phosphoproteomic data. By applying PhosR to both published and new phosphoproteomic datasets, we demonstrate capabilities in data imputation and normalisation using a novel set of ‘stably phosphorylated sites’, and in functional analysis for inferring active kinases and signalling pathways. In particular, we introduce a ‘signalome’ construction method for identifying a collection of signalling modules to summarise and visualise the interaction of kinases and their collective actions on signal transduction. Together, our data and findings demonstrate the utility of PhosR in processing and generating novel biological knowledge from MS-based phosphoproteomic data. Phosphoproteomics ; Signalling ; Computational biology ; Kinase ; Phosphorylation ; Biology ; Signal transduction ; Computer science ; Protein phosphorylation ; Cell biology ; Protein kinase A Advanced Proteomics Techniques and Applications ; Metabolomics and Mass Spectrometry Studies ; Bioinformatics and Genomic Networks
Authors: Minhaj Zaheer | Pia Lindh | Lassi Aarniovuori | Juha Pyrhönen
Source: IEEE Transactions on Industry Applications (article, 2020-08-11)
Field: Materials Science — Electronic, Optical and Magnetic Materials

Comparison of Commercial and Open-Source FEM Software: A Case Study 5-kW high-efficiency induction motor is analyzed using two-dimensional (2-D) open-source platform and the results are compared with commercial software and measurements. The importance of equivalent circuit parameters in 2-D analyses is highlighted. The noncommercial and commercial software give similar results. The motor is further analyzed in the 2.5-D domain and the results are compared with measured results. The losses obtained with 2-D, 2.5-D, and using the IEC segregation procedure of losses procedure are compared. The performance of an induction machine depends significantly on different parameters such as air gap and stator tooth tip height. Their impact on losses is studied with open-source finite-element analysis. The benefit of this open-source platform in the electrical motor analysis is the ability to use parallel-computing effectively and reduce the time required to solve the electromagnetic problem. Other benefits are the transparency of all features of the software and license-free usage. It is concluded that in 2-D analyses, the open-source software can be used on industrial-scale problems as it showed acceptable results for losses, and lower computational time when using appropriate mortar and conforming boundary conditions. Induction motor ; Software ; Finite element method ; Stator ; Open source ; Computer science ; Open source software ; MIT License ; Mechanical engineering ; Automotive engineering ; Engineering ; Electrical engineering ; Voltage ; Structural engineering Magnetic Properties and Applications ; Non-Destructive Testing Techniques ; Electric Motor Design and Analysis
Authors: Petar Ristoski | Dmitry Yu. Zubarev | Anna Lisa Gentile | Nathaniel H. Park | Daniel P. Sanders | Daniel Gruhl | Linda Kato | Steve Welch
Source:  (article, 2020-10-19)
Field: Materials Science — Materials Chemistry

Expert-in-the-loop AI for Polymer Discovery The use of AI in knowledge dense domains, e.g., chemistry, medicine, biology, etc. - is extremely promising, but often suffers from slow deployment and adaptation to different tasks. We propose a methodology to quickly capture the intent and expertise of a domain expert in order to train personalized AI models for specific tasks. Specifically we focus on the domain of polymer materials design and discovery: it often takes 10 years or more to design, synthesize, test, and introduce a new polymer material into the market. One way to accelerate up the design of polymer materials is through the use of computational methods to design the material, such as combinatorial screening, generative models, inverse design, etc. The drawback of these methods is that they generate a large number of candidates for new molecules, which then need to be manually reviewed by subject matter experts who select only a dozen for further investigation. Our solution is a human-in-the-loop methodology where we rank the candidates according to a utility function that is learned via the continued interaction with the subject matter experts, but which is also constrained by specific chemical knowledge. We prove the viability of our proposed methodology in a polymer production lab and we (i) evaluate against datasets of polymers previously produced in the lab as well as (ii) producing several novel materials that are undergoing experimental development, and (iii) quantitatively show that standard synthetic accessibility scores do not inform about patterns of SME decisions. Computer science ; Subject-matter expert ; Domain (mathematical analysis) ; Function (biology) ; Generative grammar ; Adaptation (eye) ; Chemical space ; Artificial intelligence ; Data science ; Machine learning ; Expert system ; Drug discovery ; Bioinformatics Machine Learning in Materials Science ; Computational Drug Discovery Methods ; Scientific Computing and Data Management
Authors: Sunny Kumar | Sapana S. Madan | Nilambar Bariha | S. Suresh
Source: Starch - Stärke (article, 2020-10-29)
Field: Materials Science — Biomaterials

Swelling and Shrinking Behavior of Modified Starch Biopolymer with Iron Oxide Abstract Rapid consumption of petroleum‐based polymers has resulted in the growth of global production but such polymers have a limited source and slow degradation rate. Biopolymers are an alternative sustainable material that can be synthesized using natural sources. In this study, a starch‐based biopolymer composite is synthesized using various concentrations of iron oxide as a binder. A decreased absorption of water is found with an increase in binder concentration. The swelling (absorption) and shrinking (desorption) behaviors of biopolymers are studied as a function of pH, sodium chloride salt, and alcohol (methanol and ethanol). The diffusion model is used to study the absorption and desorption behavior of the biopolymer. Electron microscopy and elemental analysis find iron and oxygen atoms at the composite surface. Fourier transform infrared spectroscopy and X‐ray diffraction confirm that iron oxide is bound with starch. The mechanical hardness of the biocomposites is studied at varied of binder concentrations. This biocomposite can be utilized in packaging, electronics, sensor, and biomedical applications. Biopolymer ; Chemical engineering ; Fourier transform infrared spectroscopy ; Swelling ; Polymer ; Desorption ; Materials science ; Starch ; Biocomposite ; Absorption of water ; Composite number ; Chemistry ; Nuclear chemistry ; Polymer chemistry ; Adsorption ; Composite material ; Organic chemistry biodegradable polymer synthesis and properties ; Electrospun Nanofibers in Biomedical Applications ; Advanced Cellulose Research Studies
Authors: Vladіslav Sadykov | A. V. Shlyakhtina | E. M. Sadovskaya | Nikita Eremeev | V. V. Skazka | В. Б. Гончаров
Source: Solid State Ionics (article, 2020-01-21)
Field: Materials Science — Materials Chemistry

2D diffusion of oxygen in Ln10Mo2O21 (Ln = Nd, Ho) oxides Diffusion ; Oxygen ; Effective diffusion coefficient ; Oxygen transport ; Grain boundary diffusion coefficient ; Grain boundary ; Crystallite ; Isothermal process ; Hydrogen ; Grain size ; Materials science ; Chemistry ; Analytical Chemistry (journal) ; Sintering ; Thermodynamics ; Crystallography ; Metallurgy ; Microstructure ; Physics Advancements in Solid Oxide Fuel Cells ; Magnetic and transport properties of perovskites and related materials ; Thermal Expansion and Ionic Conductivity
Authors: M. Ross Kunz | Rakesh Batchu | Yixiao Wang | Zongtang Fang | Gregory S. Yablonsky | Denis Constales | James L. Pittman | Rebecca Fushimi
Source: Chemical Engineering Journal (article, 2020-07-03)
Field: Materials Science — Materials Chemistry

Probability theory for inverse diffusion: Extracting the transport/kinetic time-dependence from transient experiments Biological system ; Kinetic energy ; Chemistry ; Residence time (fluid dynamics) ; Diffusion ; Steady state (chemistry) ; Transient (computer programming) ; Residence time distribution ; Sensitivity (control systems) ; Noise (video) ; Thermodynamics ; Computer science ; Physics ; Physical chemistry Catalytic Processes in Materials Science ; Catalysis and Oxidation Reactions ; Machine Learning in Materials Science
Authors: Krzysztof Cendrowski | Karolina Opała | Ewa Mijowska
Source: Nanomaterials (article, 2020-05-30)
Field: Chemistry — Inorganic Chemistry

Carbonized Lanthanum-Based Metal-Organic Framework with Parallel Arranged Channels for Azo-Dye Adsorption In this contribution, the synthesis of the metal-organic framework (MOF) based on lanthanum that exhibits trigonal prism shape is presented. The length of a single side of this structure ranges from 2 to 10 μm. The carbonized lanthanum-based organic framework (CMOF-La) maintained the original shape. However, the lanthanum oxide was reshaped in the form of rods during the carbonization. It resulted in the creation of parallel arranged channels. The unique structure of the carbonized structure motivated us to reveal its adsorption performance. Therefore, the adsorption kinetics of acid red 18 onto a carbonized metal-organic framework were conducted. Various physicochemical parameters such as initial dye concentration and pH of dye solution were investigated in an adsorption process. The adsorption was found to decrease with an increase in initial dye concentration. In addition, the increase in adsorption capacity was noticed when the solution was changed to basic. Optimal conditions were obtained at a low pH. Kinetic adsorption data were analyzed using the pseudo-first-order kinetic model, the pseudo-second-order kinetic model and the intraparticle diffusion model. The adsorption kinetics were well fitted using a pseudo-second-order kinetic model. It was found that the adsorption of anionic dye onto CMOF-La occurs by hydrophobic interactions between carbonized metal-organic framework and acid red 18. Carbonization ; Adsorption ; Lanthanum ; Materials science ; Kinetics ; Metal ; Inorganic chemistry ; Diffusion ; Chemical engineering ; Chemistry ; Organic chemistry ; Thermodynamics Metal-Organic Frameworks: Synthesis and Applications ; Adsorption and biosorption for pollutant removal ; Nanomaterials for catalytic reactions
Authors: А. В. Ермоленко | María Vikulova | Alexey Shevelev | E. E. Mastalygina | P. O. Offor | Yuri Konyukhov | А. И. Разинов | Alexander Gorokhovsky | Igor Burmistrov
Source: Processes (article, 2020-06-13)
Field: Materials Science — General Materials Science

Sorbent Based on Polyvinyl Butyral and Potassium Polytitanate for Purifying Wastewater from Heavy Metal Ions Currently, the rapid development of industry leads to an increase in negative anthropogenic impacts on the environment, including water ecosystems. This circumstance entails toughening environmental standards and, in particular, requirements for the content of pollutants in wastewater. As a result, developing technical and cost-effective ways for wastewater purification becomes relevant. This study is devoted to the development of a novel composite sorbent, based on polyvinyl butyral and potassium polytitanate, designed to purify water from heavy metal ions. The co-deposition of a mixture based on a polymer solution and a filler suspension was used to obtain a composite material. In this work, the influence of the deposition conditions on the structure and properties of the resulting composites was studied, as well as the optimal ratio of components, including solvent, precipitant, polymer binder, and filler, were established. In the course of this study on the sorption properties of the developed composite materials using various sorption models, the sorption capacity of the obtained material, the sorption mechanism, and the limiting stage of the sorption process were determined. The developed sorbent can be suitably used in the wastewater treatment systems of galvanic industries, enterprises producing chemical current sources, and in other areas. Sorbent ; Sorption ; Polyvinyl butyral ; Wastewater ; Chemical engineering ; Materials science ; Composite number ; Adsorption ; Metal ions in aqueous solution ; Metal ; Chemistry ; Composite material ; Environmental science ; Environmental engineering ; Metallurgy ; Organic chemistry Material Properties and Applications ; Advanced Theoretical and Applied Studies in Material Sciences and Geometry ; Polymer Synthesis and Characterization