jablonkagroup/rise_ai_scientists huggingface dataset:
Authors: Hui Chen | Chao Tan | Zan Lin
Source: International Journal of Analytical Chemistry (article, 2018-07-09)
Field: Chemistry — Analytical Chemistry

Authenticity Detection of Black Rice by Near-Infrared Spectroscopy and Support Vector Data Description Black rice is an important rice species in Southeast Asia. It is a common phenomenon to pass low-priced black rice off as high-priced ones for economic benefit, especially in some remote towns. There is increasing need for the development of fast, easy-to-use, and low-cost analytical methods for authenticity detection. The feasibility to utilize near-infrared (NIR) spectroscopy and support vector data description (SVDD) for such a goal is explored. Principal component analysis (PCA) is used for exploratory analysis and feature extraction. Another two data description methods, i.e., k-nearest neighbor data description (KNNDD) and GAUSS method, are used as the reference. A total of 142 samples from three brands were collected for spectral analysis. Each time, the samples of a brand serve as the target class whereas other samples serve as the outlier class. Based on both the first two principal components (PCs) and original variables, three types of data descriptions were constructed. On average, the optimized SVDD model achieves acceptable performance, i.e., a specificity of 100% and a sensitivity of 94.2% on the independent test set with tight boundary. It indicates that SVDD combined with NIR is feasible and effective for authenticity detection of black rice. Principal component analysis ; Support vector machine ; Pattern recognition (psychology) ; Outlier ; Computer science ; Class (philosophy) ; Sensitivity (control systems) ; Artificial intelligence ; k-nearest neighbors algorithm ; Mathematics ; Data mining ; Engineering Spectroscopy and Chemometric Analyses ; Identification and Quantification in Food ; Advanced Chemical Sensor Technologies
Authors: Jianxi Luo | Binyang Song | Luciënne Blessing | Kristin L. Wood
Source: Artificial intelligence for engineering design analysis and manufacturing (article, 2018-10-05)
Field: Materials Science — Materials Chemistry

Design opportunity conception using the total technology space map Abstract Traditionally, design opportunities and directions are conceived based on expertise, intuition, or time-consuming user studies and marketing research at the fuzzy front end of the design process. Herein, we propose the use of the total technology space map (TSM) as a visual ideation aid for rapidly conceiving high-level design opportunities. The map is comprised of various technology domains positioned according to knowledge proximity, which is measured based on a large quantity of patent data. It provides a systematic picture of the total technology space to enable stimulated ideation beyond the designer's knowledge. Designers can browse the map and navigate various technologies to conceive new design opportunities that relate different technologies across the space. We demonstrate the process of using TSM as a rapid ideation aid and then analyze its applications in two experiments to show its effectiveness and limitations. Furthermore, we have developed a cloud-based system for computer-aided ideation, that is, InnoGPS, to integrate interactive map browsing for conceiving high-level design opportunities with domain-specific patent retrieval for stimulating concrete technical concepts, and to potentially embed machine-learning and artificial intelligence in the map-aided ideation process. Ideation ; Computer science ; Intuition ; Process (computing) ; Space (punctuation) ; Domain (mathematical analysis) ; Cloud computing ; Data science ; Engineering design process ; Human–computer interaction ; Artificial intelligence ; Engineering ; Mathematics Machine Learning in Materials Science ; Open Source Software Innovations ; Intellectual Property and Patents
Authors: Mei‐Ling Huang | Chien-Chang Fu
Source: Fibers (article, 2018-09-28)
Field: Materials Science — Polymers and Plastics

Applying Image Processing to the Textile Grading of Fleece Based on Pilling Assessment Textile pilling causes an undesirable appearance on the surface of garments, which is a long-standing problem. In this study, textile grading of fleece based on pilling assessment was performed using image processing and machine learning methods. Two image processing methods were used. The first method involved using the discrete Fourier transform combined with Gaussian filtering, and the second method involved using the Daubechies wavelet. Furthermore, binarization was used to segment the textile pilling from the background. Morphological and topological image processing methods were applied to extract the essential characteristics of textile image information to establish a database for the textile. Finally, machine learning methods, namely the artificial neural network (ANN) and the support vector machine (SVM), were used to objectively solve the textile grading problem. When the Fourier-Gaussian method was used, the classification accuracies of the ANN and SVM were 96.6% and 95.3%, and the overall accuracies of the Daubechies wavelet were 96.3% and 90.9%, respectively. Artificial intelligence ; Support vector machine ; Pattern recognition (psychology) ; Image processing ; Textile ; Artificial neural network ; Grading (engineering) ; Computer science ; Computer vision ; Fourier transform ; Daubechies wavelet ; Wavelet transform ; Discrete wavelet transform ; Image (mathematics) ; Wavelet ; Mathematics ; Engineering ; Materials science Textile materials and evaluations ; Industrial Vision Systems and Defect Detection ; Color Science and Applications
Authors: Jasenko Zivanov | Takanori Nakane | Sjors H. W. Scheres
Source: bioRxiv (Cold Spring Harbor Laboratory) (preprint, 2018-08-03)
Field: Materials Science — Surfaces, Coatings and Films

A Bayesian Approach to Beam-Induced Motion Correction in Cryo-EM Single-Particle Analysis Abstract We present a new method to estimate the trajectories of particle motion and the amount of cumulative beam damage in electron cryo-microscopy (cryo-EM) single particle analysis. We model the motion within the sample through the use of Gaussian Process regression. This allows us to associate with each hypothetical set of particle trajectories a prior likelihood that favours spatially and temporally smooth motion without imposing hard constraints. This formulation enables us to express the a-posteriori likelihood of a set of particle trajectories as a product of that prior likelihood and an observation likelihood given by the data, and to then maximise this a-posteriori likelihood. Since our smoothness prior requires three parameters that describe the statistics of the observed motion, we also propose an efficient stochastic method to estimate those parameters. Finally, we propose a practical means of estimating the average amount of cumulative radiation damage as a function of radiation dose and spatial frequency, and a robust method of fitting relative B-factors to it. We evaluate our method on three publicly available datasets, and illustrate its usefulness by comparison with state-of-the-art methods and previously published results. The new method has been implemented as Bayesian polishing in RELION-3, where it replaces the existing particle polishing method, as it outperforms the latter in all tests conducted. Smoothness ; Maximum a posteriori estimation ; Likelihood function ; Bayesian probability ; Computer science ; Kriging ; Particle (ecology) ; Expectation–maximization algorithm ; Algorithm ; Mathematics ; Statistics ; Artificial intelligence ; Maximum likelihood ; Estimation theory ; Mathematical analysis Electron and X-Ray Spectroscopy Techniques ; Advanced Electron Microscopy Techniques and Applications ; Probabilistic and Robust Engineering Design
Authors: Qin Zhang | Muhan Chen | Lijiang Zhong | Qun Ye | Shaoshong Jiang | Zhangjie Huang
Source: Molecules (article, 2018-08-20)
Field: Chemistry — Inorganic Chemistry

Highly Effective Removal of Metal Cyanide Complexes and Recovery of Palladium Using Quaternary-Ammonium-Functionalized MOFs In this study, quaternary-ammonium-functionalized metal⁻organic frameworks (MOFs) Et-N-Cu(BDC-NH₂)(DMF), were prepared, characterized, and applied for the highly effective removal of metal cyanide complexes, including Pd(CN)₄²<sup>-</sup>, Co(CN)₆³<sup>-</sup>, and Fe(CN)₆³<sup>-</sup>. Batch studies were carried out, and the maximum adsorption capacities of Pd(II), Co(III), and Fe(III) reached 172.9, 101.0, and 102.6, respectively. Adsorption was rapid, and equilibrium was established within 30 min. Et-N-Cu(BDC-NH₂)(DMF) exhibited high thermal and chemical stability. Furthermore, absorbed Pd(CN)₄²<sup>-</sup> was selectively recovered by two-step elution. First, Co(CN)₆³<sup>-</sup> and Fe(CN)₆³<sup>-</sup> were eluted with a 1.5 mol L<sup>-</sup>¹ KCl solution. Elution rates of Co(CN)₆³<sup>-</sup> and Fe(CN)₆³<sup>-</sup> were greater than 98.0%, whereas the elution percentage of Pd(CN)₄²<sup>-</sup> was less than 2.0%. Second, >97.0% Pd(CN)₄²<sup>-</sup> on the loaded MOFs was eluted using a 2.0 mol L<sup>-</sup>¹ KI solution. The recovery rate of Pd(CN)₄²<sup>-</sup> was greater than 91.0% after five testing cycles. Adsorption isotherms, kinetics models, and adsorption thermodynamics of Pd(CN)₄²<sup>-</sup> on Et-N-Cu(BDC-NH₂) (DMF) were also systematically investigated. The Et-N-Cu(BDC-NH₂) (DMF) absorbent exhibited a rapid, excellent ability for the adsorption of metal cyanide complexes. Chemistry ; Elution ; Adsorption ; Cyanide ; Metal ; Palladium ; Ammonium ; Inorganic chemistry ; Nuclear chemistry ; Kinetics ; Catalysis ; Thermal stability ; Chromatography ; Organic chemistry Metal-Organic Frameworks: Synthesis and Applications ; Cassava research and cyanide ; Heme Oxygenase-1 and Carbon Monoxide
Authors: Jingmin Liu | Jiali Hao | Xinyue Yuan | Huilin Liu | Guozhen Fang | Shuo Wang
Source: RSC Advances (article, 2018-01-01)
Field: Materials Science — Materials Chemistry

Spherical covalent organic frameworks as advanced adsorbents for preconcentration and separation of phenolic endocrine disruptors, followed by high performance liquid chromatography As a promising generation of porous micro-materials, covalent organic frameworks (COFs) have great potentials for applications in separation and adsorption. In the present study, an advanced food-safety inspection method involving COFs as the adsorbents of solid phase extraction (SPE) is proposed for sensitive and accurate determination of target hazardous substances. Typical spherical TpBD COFs with large surface area and superior chemical stability were utilized as adsorbents for the preconcentration of phenolic endocrine disruptors (PEDs), followed by high performance liquid chromatography (HPLC) analysis. The well-prepared TpBD COFs were encapsulated in SPE cartridges and applied in food research, namely, for the separation and enrichment of four target endocrine disruptors in food samples. The possible factors influencing the SPE performance including the composition of the sample solvent, sample solution pH, sample flow rate, composition of the eluent, and the volume of the eluent were investigated and optimized. Due to the porous architecture and superior surface area of spherical TpBD, the enrichment of analytes <i>via</i> a COF-filled SPE column gave extremely low detection limits of 0.056-0.123 μg L<sup>-1</sup> along with a wide linear range of 0.5-100 μg L<sup>-1</sup> for all the analytes. Nine parallel determinations of the mixed standard with a concentration of 10 μg L<sup>-1</sup> produced the relative standard deviations of 2.23-3.08%, indicating the excellent repeatability of the COF-SPE assay. This study can open up a new route for the employment of COFs as efficient SPE adsorbents for the enrichment and quantification of trace/ultra-trace hazardous materials in complex food samples. Chromatography ; Adsorption ; Chemistry ; Solid phase extraction ; High-performance liquid chromatography ; Column chromatography ; Analyte ; Extraction (chemistry) ; Detection limit ; Sample preparation ; Repeatability ; Solvent ; Organic chemistry Covalent Organic Framework Applications ; Metal-Organic Frameworks: Synthesis and Applications ; Luminescence and Fluorescent Materials
Authors: Salvatore Francesco Lombardo | Simona Boninelli | F. Cristiano | Ioannis Deretzis | M.G. Grimaldi | Karim Huet | E. Napolitani | Antonino La Magna
Source: Journal of Applied Physics (article, 2018-03-12)
Field: Materials Science — Materials Chemistry

Phase field model of the nanoscale evolution during the explosive crystallization phenomenon Explosive crystallization is a well known phenomenon occurring due to the thermodynamic instability of strongly under-cooled liquids, which is particularly relevant in pulsed laser annealing processes of amorphous semiconductor materials due to the globally exothermic amorphous-to-liquid-to-crystal transition pathway. In spite of the assessed understanding of this phenomenon, quantitative predictions of the material kinetics promoted by explosive crystallization are hardly achieved due to the lack of a consistent model able to simulate the concurrent kinetics of the amorphous-liquid and liquid-crystal interfaces. Here, we propose a multi-well phase-field model specifically suited for the simulation of explosive crystallization induced by pulsed laser irradiation in the nanosecond time scale. The numerical implementation of the model is robust despite the discontinuous jumps of the interface speed induced by the phenomenon. The predictive potential of the simulations is demonstrated by means of comparisons of the modelling predictions with experimental data in terms of in situ reflectivity measurements and ex-situ micro-structural and chemical characterization. Explosive material ; Materials science ; Amorphous solid ; Crystallization ; Exothermic reaction ; Annealing (glass) ; Instability ; Chemical physics ; Thermodynamics ; Crystallography ; Mechanics ; Chemistry ; Composite material ; Physics Solidification and crystal growth phenomena ; Metallic Glasses and Amorphous Alloys ; Phase-change materials and chalcogenides
Authors: Qiuhong Huang | Lili Zhang | Yuyu Cheng | Pengfei Li | Wenjun Li
Source: Advanced Synthesis & Catalysis (article, 2018-06-23)
Field: Chemistry — Organic Chemistry

Enantioselective Construction of Vicinal Sulfur‐containing Tetrasubstituted Stereocenters via Organocatalyzed Mannich‐Type Addition of Rhodanines to Isatin Imines Abstract The catalyzed enantioselective nucleophilic addition of rhodanines has been established by employing isatin‐derived imines as suitable partners under chiral squaramide catalysis. By using this strategy, the resulting 3‐substituted 3‐amino‐2‐oxindoles featuring both rhodanine and vicinal sulfur‐containing tetrasubstituted stereocenters structural motifs were obtained in high yields with excellent enantioselectivities and diastereoselectivities. magnified image Stereocenter ; Enantioselective synthesis ; Chemistry ; Rhodanine ; Isatin ; Vicinal ; Organocatalysis ; Squaramide ; Nucleophile ; Catalysis ; Sulfur ; Organic chemistry ; Combinatorial chemistry Sulfur-Based Synthesis Techniques ; Synthesis and Catalytic Reactions ; Asymmetric Synthesis and Catalysis
Authors: Kaili Wang | Lu An | Qiwei Tian | Jiao‐Min Lin | Shiping Yang
Source: RSC Advances (article, 2018-01-01)
Field: Materials Science — Biomaterials

Gadolinium-labelled iron/iron oxide core/shell nanoparticles as <i>T</i><sub>1</sub>–<i>T</i><sub>2</sub> contrast agent for magnetic resonance imaging Magnetic resonance imaging (MRI) is indispensable and powerful in modern clinical diagnosis and has some advantages such as non-invasiveness and high penetration depth. Furthermore, dual <i>T</i> <sub>1</sub>-<i>T</i> <sub>2</sub> MR imaging has attracted crucial interest as it can decrease the risk of pseudo-positive signals in diagnosing lesions. And it's worth nothing that the dual-mode MR imaging displays a vital platform to provide relatively comprehensive diagnosis information and receive accurate results. Herein, we report a dual <i>T</i> <sub>1</sub>-<i>T</i> <sub>2</sub> MR imaging contrast agent (CA) grounded on the iron/iron oxide core/shell nanomaterials conjugated with gadolinium chelate. The Gd-labeled Fe@Fe<sub>3</sub>O<sub>4</sub> NPs reveal the feasibility to utilize them to serve as a dual <i>T</i> <sub>1</sub>-<i>T</i> <sub>2</sub> MR imaging CA, and the relaxivity results in a 0.5 T MR system showed a longitudinal relaxivity value (<i>r</i> <sub>1</sub>) and transverse relaxivity value (<i>r</i> <sub>2</sub>) of 7.2 mM<sup>-1</sup> s<sup>-1</sup> and 109.4 mM<sup>-1</sup> s<sup>-1</sup>, respectively. The MTT results demonstrate the Gd-labeled Fe@Fe<sub>3</sub>O<sub>4</sub> NPs have no obvious cytotoxicity and a good compatibility. The <i>in vitro</i> and <i>in vivo</i> MRI generated a brighter effect and darkening in <i>T</i> <sub>1</sub>-weighted MR imaging and <i>T</i> <sub>2</sub>-weighted images, respectively. The results clearly indicate that Gd-labeled Fe@Fe<sub>3</sub>O<sub>4</sub> NPs have potential as a magnetic resonance imaging contrast reagent. Gadolinium ; Iron oxide ; Nanoparticle ; Magnetic resonance imaging ; Nuclear magnetic resonance ; Contrast (vision) ; Materials science ; Iron oxide nanoparticles ; MRI contrast agent ; Chemistry ; Nanotechnology ; Physics ; Metallurgy ; Medicine ; Radiology ; Optics Nanoparticle-Based Drug Delivery ; Nanoplatforms for cancer theranostics ; Advanced Nanomaterials in Catalysis
Authors: Komeil Nasouri
Source: Polymer Testing (article, 2018-06-04)
Field: Materials Science — Biomaterials

Novel estimation of morphological behavior of electrospun nanofibers with artificial intelligence system (AIS) Nanofiber ; Electrospinning ; Materials science ; Sigmoid function ; Biological system ; Polymer ; Computer science ; Composite material ; Artificial intelligence ; Artificial neural network Electrospun Nanofibers in Biomedical Applications ; Advanced Sensor and Energy Harvesting Materials ; Conducting polymers and applications
Authors: Teng Li | Zhiqiang Ma | Frank Krumeich | Amy J. Knorpp | Ana B. Pinar | Jeroen A. van Bokhoven
Source: ChemNanoMat (article, 2018-06-11)
Field: Chemistry — Inorganic Chemistry

Properties Modification of Nanosized Hollow Zeolite Crystals by Desilication Abstract A strategy to modify the properties of hollow zeolite was developed by leaching the “parent” zeolite in alkaline solution. A systematic study was performed to identify the effect of both the synthesis conditions of “parent” zeolite and the leaching conditions on the properties of hollow zeolite. Fine‐tuning the leaching conditions, i. e. the concentration of sodium hydroxide solution, allows control over the degree of hollowness of the zeolite, achieving the introduction of larger voids in different locations of individual crystals, which is a key factor if the crystals are to be used for catalytic applications. In addition, a hypothesis was proposed to explain the formation of hollow ZSM‐5 crystals. By replacing part of tetrapropylammonium hydroxide (TPAOH) with tetrapropylammonium bromide (TPABr) as the structure‐directing agent (SDA), the “parent” zeolites obtained were less stable in alkaline solution and formed hollow structures more easily. The size of hollow zeolite crystals could be easily controlled by adjusting the water content of the synthesis gel. Finally, crystals with double shells were prepared by a method involving two consecutive crystallizations followed by base leaching. Overall, fine‐tuning of zeolite synthesis and post‐synthesis conditions leads to control of the structure of hollow zeolite crystals. Zeolite ; Leaching (pedology) ; Hydroxide ; Chemical engineering ; Materials science ; Bromide ; Sodium hydroxide ; Inorganic chemistry ; Catalysis ; Chemistry ; Organic chemistry ; Geology Zeolite Catalysis and Synthesis ; Chemical Synthesis and Characterization ; Metal-Organic Frameworks: Synthesis and Applications
Authors: Hengchang Ma | Yanfang Qin | Zeng‐Ming Yang | Manyi Yang | Yucheng Ma | Pei Yin | Yuan Yang | Tao Wang | Ziqiang Lei | Xiao-Qiang Yao
Source: ACS Applied Materials & Interfaces (article, 2018-04-25)
Field: Materials Science — Materials Chemistry

Positively Charged Hyperbranched Polymers with Tunable Fluorescence and Cell Imaging Application Fluorescence-tunable materials are becoming increasingly attractive because of their potential applications in optics, electronics, and biomedical technology. Herein, a multicolor molecular pixel system is realized using a simple copolymerization method. Bleeding of two complementary colors from blue and yellow fluorescence segments reproduced serious multicolor fluorescence materials. Interestingly, the emission colors of the polymers can be fine-tuned in the solid state, solution phase, and in hydrogel state. More importantly, the positive fluorescent polymers exhibited cell-membrane permeable ability and were found to accumulate on the cell nucleus, exhibiting remarkable selectivity to give bright fluorescence. The DNA/RNA selectivity experiments in vitro and in vivo verified that [tris(4-(pyridin-4-yl)phenyl)amine]-[1,8-dibromooctane] has prominent selectivity to DNA over RNA inside cells. Fluorescence ; Materials science ; Polymer ; Selectivity ; Copolymer ; Nanotechnology ; Fluorescence-lifetime imaging microscopy ; Amine gas treating ; Biophysics ; Organic chemistry ; Chemistry ; Optics ; Biology Luminescence and Fluorescent Materials ; Advanced biosensing and bioanalysis techniques ; Dendrimers and Hyperbranched Polymers
Authors: Jiawei Zhong | Jingfeng Han | Yingxu Wei | Shutao Xu | Tantan Sun | Xinwen Guo | Chunshan Song | Zhongmin Liu
Source: Journal of Energy Chemistry (article, 2018-08-09)
Field: Chemistry — Inorganic Chemistry

The template-assisted zinc ion incorporation in SAPO-34 and the enhanced ethylene selectivity in MTO reaction Ethylene ; Selectivity ; Zinc ; Catalysis ; Chemistry ; Desorption ; Ion exchange ; Inorganic chemistry ; Adsorption ; X-ray photoelectron spectroscopy ; Nuclear chemistry ; Ion ; Chemical engineering ; Organic chemistry Zeolite Catalysis and Synthesis ; Chemical Synthesis and Characterization ; Metal-Organic Frameworks: Synthesis and Applications
Authors: Lucien Roach | Sunjie Ye | Samuel C. T. Moorcroft | Kevin Critchley | P. Louise Coletta | Stephen D. Evans
Source: Nanotechnology (article, 2018-01-22)
Field: Materials Science — Electronic, Optical and Magnetic Materials

Morphological control of seedlessly-synthesized gold nanorods using binary surfactants High purity gold nanorods (AuNRs) with tunable morphology have been synthesized through a binary-surfactant seedless method, which enables the formation of monocrystalline AuNRs with diameters between 7 and 35 nm. The protocol has high shape yield and monodispersity, demonstrating good reproducibility and scalability allowing synthesis of batches 0.5 l in volume. Morphological control has been achieved through the adjustment of the molar concentrations of cetyltrimethylammonium bromide and sodium oleate in the growth solution, providing fine tuning of the optical scattering and absorbance properties of the AuNRs across the visible and NIR spectrum. Sodium oleate was found to provide greatest control over the aspect ratio (and hence optical properties) with concentration changes between 10 and 23 mM leading to variation in the aspect ratio between 2.8 and 4.8. Changes in the geometry of the end-caps were also observed as a result of manipulating the two surfactant concentrations. Nanorod ; Materials science ; Absorbance ; Pulmonary surfactant ; Bromide ; Yield (engineering) ; Reproducibility ; Chemical engineering ; Nanotechnology ; Analytical Chemistry (journal) ; Chromatography ; Composite material ; Inorganic chemistry ; Chemistry Gold and Silver Nanoparticles Synthesis and Applications ; Nanocluster Synthesis and Applications ; Copper-based nanomaterials and applications