jablonkagroup/rise_ai_scientists huggingface dataset:
Authors: Irene Marivel Nolasco Pérez | Amanda Teixeira Badaró | Sylvio Barbon | Ana Paula Ayub da Costa Barbon | Marise Aparecida Rodrigues Pollonio | Douglas Fernandes Barbin
Source: Applied Spectroscopy (article, 2018-07-31)
Field: Chemistry — Analytical Chemistry

Classification of Chicken Parts Using a Portable Near-Infrared (NIR) Spectrophotometer and Machine Learning Identification of different chicken parts using portable equipment could provide useful information for the processing industry and also for authentication purposes. Traditionally, physical-chemical analysis could deal with this task, but some disadvantages arise such as time constraints and requirements of chemicals. Recently, near-infrared (NIR) spectroscopy and machine learning (ML) techniques have been widely used to obtain a rapid, noninvasive, and precise characterization of biological samples. This study aims at classifying chicken parts (breasts, thighs, and drumstick) using portable NIR equipment combined with ML algorithms. Physical and chemical attributes (pH and L*a*b* color features) and chemical composition (protein, fat, moisture, and ash) were determined for each sample. Spectral information was acquired using a portable NIR spectrophotometer within the range 900-1700 nm and principal component analysis was used as screening approach. Support vector machine and random forest algorithms were compared for chicken meat classification. Results confirmed the possibility of differentiating breast samples from thighs and drumstick with 98.8% accuracy. The results showed the potential of using a NIR portable spectrophotometer combined with a ML approach for differentiation of chicken parts in the processing industry. Principal component analysis ; Near-infrared spectroscopy ; Computer science ; Support vector machine ; Artificial intelligence ; Pattern recognition (psychology) ; Biological system ; Process engineering ; Engineering ; Optics ; Physics Spectroscopy and Chemometric Analyses ; Meat and Animal Product Quality ; Advanced Chemical Sensor Technologies
Authors: Sawsan Almohammed | Fengyuan Zhang | Brian J. Rodriguez | James H. Rice
Source: Scientific Reports (article, 2018-02-23)
Field: Materials Science — Biomaterials

Photo-induced surface-enhanced Raman spectroscopy from a diphenylalanine peptide nanotube-metal nanoparticle template UV irradiation of aligned diphenylalanine peptide nanotubes (FF-PNTs) decorated with plasmonic silver nanoparticles (Ag NPs) enables photo-induced surface-enhanced Raman spectroscopy. UV-induced charge transfer facilitates a chemical enhancement that provides up to a 10-fold increase in surface-enhanced Raman intensity and allows the detection of a wide range of small molecules and low Raman cross-section molecules at concentrations as low as 10<sup>-13</sup> M. The aligned FF-PNT/Ag NP template further prevents photodegradation of the molecules under investigation. Our results demonstrate that FF-PNTs can be used as an alternative material to semiconductors such as titanium dioxide for photo-induced surface-enhanced Raman spectroscopy applications. Raman spectroscopy ; Materials science ; Surface-enhanced Raman spectroscopy ; Nanoparticle ; Photodegradation ; Titanium dioxide ; Molecule ; Spectroscopy ; Nanotechnology ; Plasmon ; Nanotube ; Chemical engineering ; Photocatalysis ; Raman scattering ; Optoelectronics ; Chemistry ; Catalysis ; Optics ; Carbon nanotube ; Organic chemistry Supramolecular Self-Assembly in Materials ; Gold and Silver Nanoparticles Synthesis and Applications ; Advanced biosensing and bioanalysis techniques
Authors: John J. Couture | Aditya Singh | Amy O. Charkowski | Russell L. Groves | Stewart M. Gray | Paul C. Bethke | Philip A. Townsend
Source: Plant Disease (article, 2018-05-01)
Field: Chemistry — Analytical Chemistry

Integrating Spectroscopy with Potato Disease Management Spectral phenotyping is an efficient method for the nondestructive characterization of plant biochemical and physiological status. We examined the ability of a full range (350 to 2,500 nm) of foliar spectral data to (i) detect Potato virus Y (PVY) and physiological effects of the disease in visually asymptomatic leaves, (ii) classify different strains of PVY, and (iii) identify specific potato cultivars. Across cultivars, foliar spectral profiles of PVY-infected leaves were statistically different (F = 96.1, P ≤ 0.001) from noninfected leaves. Partial least-squares discriminate analysis (PLS-DA) accurately classified leaves as PVY infected (validation κ = 0.73) and the shortwave infrared spectral regions displayed the strongest correlations with infection status. Although spectral profiles of different PVY strains were statistically different (F = 6.4, P ≤ 0.001), PLS-DA did not classify different strains well (validation κ = 0.12). Spectroscopic retrievals revealed that PVY infection decreased photosynthetic capacity and increased leaf lignin content. Spectral profiles of potato cultivars also differed (F = 9.2, P ≤ 0.001); whereas average spectral classification was high (validation κ = 0.76), the accuracy of classification varied among cultivars. Our study expands the current knowledge base by (i) identifying disease presence before the onset of visual symptoms, (ii) providing specific biochemical and physiological responses to disease infection, and (iii) discriminating between multiple cultivars within a single plant species. Cultivar ; Biology ; Potato virus Y ; Horticulture ; Botany ; Plant virus ; Virus ; Virology Spectroscopy and Chemometric Analyses ; Remote Sensing in Agriculture ; Mycotoxins in Agriculture and Food
Authors: Piotr Batys | Yanpu Zhang | Jodie L. Lutkenhaus | Maria Sammalkorpi
Source: Macromolecules (article, 2018-10-11)
Field: Materials Science — Surfaces, Coatings and Films

Hydration and Temperature Response of Water Mobility in Poly(diallyldimethylammonium)–Poly(sodium 4-styrenesulfonate) Complexes The combination of all-atom molecular dynamics simulations with differential scanning calorimetry (DSC) has been exploited to investigate the influence of temperature and hydration on the water distribution and mobility in poly(diallyldimethylammonium) (PDADMA) and poly(sodium 4-styrenesulfonate) (PSS) complexes. The findings show that the vast majority of the water molecules hydrating the polyelectrolyte complexes (PECs) with 18-30 wt % hydration are effectively immobilized due to the strong interactions between the PE charge groups and water. Temperature and hydration were found to decrease similarly the fraction of strongly bound water. Additionally, at low hydration or at low temperatures, water motions become dominantly local vibrations and rotations instead of translational motion; translation dominance is recovered in a similar fashion by increase of both temperature and hydration. DSC experiments corroborate the simulation findings by showing that nonfreezing, bound water dominates in hydrated PECs at comparable hydrations. Our results raise attention to water as an equal variable to temperature in the design and engineering of stimuli-responsive polyelectrolyte materials and provide mechanistic explanation for the similarity. Differential scanning calorimetry ; Polyelectrolyte ; Bound water ; Chemistry ; Sodium polyacrylate ; Molecular dynamics ; Molecule ; Polymer chemistry ; Sodium ; Chemical engineering ; Calorimetry ; Thermodynamics ; Chemical physics ; Polymer ; Computational chemistry ; Organic chemistry Polymer Surface Interaction Studies ; Surfactants and Colloidal Systems ; Electrostatics and Colloid Interactions
Authors: Stavroula Nanaki | Panagiotis Barmpalexis | Alexandros Iatrou | Evi Christodoulou | Margaritis Kostoglou | Dimitrios Ν. Bikiaris
Source: Pharmaceutics (article, 2018-08-13)
Field: Materials Science — Biomaterials

Risperidone Controlled Release Microspheres Based on Poly(Lactic Acid)-Poly(Propylene Adipate) Novel Polymer Blends Appropriate for Long Acting Injectable Formulations The present study evaluates the preparation of risperidone controlled release microspheres as appropriate long-acting injectable formulations based on a series of novel biodegradable and biocompatible poly(lactic acid)⁻poly(propylene adipate) (PLA/PPAd) polymer blends. Initially, PPAd was synthesized using a two-stage melt polycondensation method (esterification and polycondensation) and characterized by 1H-NMR, differential scanning calorimetry (DSC), and powder X-ray diffraction (XRD) analyses. DSC and XRD results for PLA/PPAd blends (prepared by the solvent evaporation method) showed that these are immiscible, while enzymatic hydrolysis studies performed at 37 °C showed increased mass loss for PPAd compared to PLA. Risperidone-polyester microparticles prepared by the oil⁻water emulsification/solvent evaporation method showed smooth spherical surface with particle sizes from 1 to 15 μm. DSC, XRD, and Fourier-transformed infrared (FTIR) analyses showed that the active pharmaceutical ingredient (API) was dispersed in the amorphous phase within the polymer matrices, whereas in vitro drug release studies showed risperidone controlled release rates in all PLA/PPAd blend formulations. Finally, statistical moment analysis showed that polyester hydrolysis had a major impact on API release kinetics, while in PLA/PPAd blends with high PLA content, drug release was mainly controlled by diffusion. Differential scanning calorimetry ; Adipate ; Materials science ; Polylactic acid ; Condensation polymer ; Polymer chemistry ; Polyester ; Polymer ; Nuclear chemistry ; Chemical engineering ; Chemistry ; Composite material biodegradable polymer synthesis and properties ; Advanced Drug Delivery Systems ; Drug Solubulity and Delivery Systems
Authors: Carlijn V. C. Bouten | Anthal I.P.M. Smits | Frank Frank Baaijens
Source: Frontiers in Cardiovascular Medicine (article, 2018-05-29)
Field: Materials Science — Biomaterials

Can We Grow Valves Inside the Heart? Perspective on Material-based In Situ Heart Valve Tissue Engineering In situ heart valve tissue engineering using cell-free synthetic, biodegradable scaffolds is under development as a clinically attractive approach to create living valves right inside the heart of a patient. In this approach, a valve-shaped porous scaffold "implant" is rapidly populated by endogenous cells that initiate neo-tissue formation in pace with scaffold degradation. While this may constitute a cost-effective procedure, compatible with regulatory and clinical standards worldwide, the new technology heavily relies on the development of advanced biomaterials, the processing thereof into (minimally invasive deliverable) scaffolds, and the interaction of such materials with endogenous cells and neo-tissue under hemodynamic conditions. Despite the first positive preclinical results and the initiation of a small-scale clinical trial by commercial parties, in situ tissue formation is not well understood. In addition, it remains to be determined whether the resulting neo-tissue can grow with the body and preserves functional homeostasis throughout life. More important yet, it is still unknown if and how in situ tissue formation can be controlled under conditions of genetic or acquired disease. Here, we discuss the recent advances of material-based in situ heart valve tissue engineering and highlight the most critical issues that remain before clinical application can be expected. We argue that a combination of basic science - unveiling the mechanisms of the human body to respond to the implanted biomaterial under (patho)physiological conditions - and technological advancements - relating to the development of next generation materials and the prediction of in situ tissue growth and adaptation - is essential to take the next step towards a realistic and rewarding translation of in situ heart valve tissue engineering. Tissue engineering ; Heart valve ; Scaffold ; Biomedical engineering ; Biomaterial ; Implant ; Medicine ; Nanotechnology ; Cardiology ; Materials science ; Surgery Electrospun Nanofibers in Biomedical Applications ; Tissue Engineering and Regenerative Medicine ; Cardiac Valve Diseases and Treatments
Authors: Wei Zheng | Wei Wang | Shuting Jiang | Guang Yang | Zhen Li | Xu‐Qing Wang | Guang‐Qiang Yin | Ying Zhang | Hongwei Tan | Xiaopeng Li | Hong‐Ming Ding | Guosong Chen | Hai‐Bo Yang
Source: Journal of the American Chemical Society (article, 2018-11-29)
Field: Chemistry — Organic Chemistry

Supramolecular Transformation of Metallacycle-linked Star Polymers Driven by Simple Phosphine Ligand-Exchange Reaction As a common phenomenon in biological systems, supramolecular transformations of biomacromolecules lead to specific biological functions as outputs, which thus inspire people to construct biomimetic dynamic systems through supramolecular transformation strategy. It should be noted that well-modulating the artificial macromolecules to fine-tune their properties is of great significance yet still remains a big challenge in polymer chemistry. In this study, through the combination of coordination-driven self-assembly and postassembly ring-opening polymerization, a six-armed star polymer linked by well-defined hexagonal metallacycle as core was successfully prepared. At the same time, the trans-platinum acetylide moieties as transformation sites were anchored onto the discrete metallacycle scaffold. Subsequently, the simple phosphine ligand-exchange reaction induced the conversions of platinum acetylide building blocks with the varied binding angles, which thus resulted in the successive hexagon-rhomboid-hexagon transformations of metallacyclic scaffold, therefore allowing for the corresponding supramolecular transformation of metallacycle-linked star polymers. More importantly, accompanied by such transformation process, property modulation of the resultant polymers has been successfully realized. In a word, by taking advantage of dynamic nature of metal-ligand coordination bonds and simple phosphine ligand-exchange reactions, facile architecture transformation of a star polymer to a linear polymer and back to a star polymer was successfully realized, which may provide a promising approach toward the construction of new dynamic polymeric materials. Metallacycle ; Chemistry ; Ligand (biochemistry) ; Supramolecular chemistry ; Acetylide ; Polymer ; Phosphine ; Polymerization ; Supramolecular polymers ; Nanotechnology ; Crystallography ; Stereochemistry ; Materials science ; Organic chemistry ; Physics ; Crystal structure Supramolecular Chemistry and Complexes ; Supramolecular Self-Assembly in Materials ; Porphyrin and Phthalocyanine Chemistry
Authors: Kevin Chiou | Segi Byun | Jaemyung Kim | Jiaxing Huang
Source: Proceedings of the National Academy of Sciences (article, 2018-05-14)
Field: Materials Science — Materials Chemistry

Additive-free carbon nanotube dispersions, pastes, gels, and doughs in cresols Cresols are a group of naturally occurring and massively produced methylphenols with broad use in the chemical industry. Here, we report that <i>m</i>-cresol and its liquid mixtures with other isomers are surprisingly good solvents for processing carbon nanotubes. They can disperse carbon nanotubes of various types at unprecedentedly high concentrations of tens of weight percent, without the need for any dispersing agent or additive. Cresols interact with carbon nanotubes by charge transfer through the phenolic hydroxyl proton and can be removed after processing by evaporation or washing, without altering the surface of carbon nanotubes. Cresol solvents render carbon nanotubes polymer-like rheological and viscoelastic properties and processability. As the concentration of nanotubes increases, a continuous transition of four states can be observed, including dilute dispersion, thick paste, free-standing gel, and eventually a kneadable, playdough-like material. As demonstrated with a few proofs of concept, cresols make powders of agglomerated carbon nanotubes immediately usable by a broad array of material-processing techniques to create desirable structures and form factors and make their polymer composites. Carbon nanotube ; Materials science ; Chemical engineering ; Polymer ; Dispersion (optics) ; Carbon fibers ; Dispersant ; Nanotechnology ; Composite material ; Composite number Carbon Nanotubes in Composites ; Conducting polymers and applications ; Polydiacetylene-based materials and applications
Authors: Mengfei Yuan | Sean Paradiso | Bryce Meredig | Stephen R. Niezgoda
Source: Integrating materials and manufacturing innovation (article, 2018-12-01)
Field: Materials Science — Materials Chemistry

Machine Learning–Based Reduce Order Crystal Plasticity Modeling for ICME Applications Abstract Crystal plasticity simulation is a widely used technique for studying the deformation processing of polycrystalline materials. However, inclusion of crystal plasticity simulation into design paradigms such as integrated computational materials engineering (ICME) is hindered by the computational cost of large-scale simulations. In this work, we present a machine learning (ML) framework using the material information platform, Open Citrination, to develop and calibrate a reduced order crystal plasticity model for face-centered cubic (FCC) polycrystalline materials, which can be both rapidly exercised and easily inverted. The reduced order model takes crystallographic texture, constitutive model parameters, and loading condition as inputs and returns the stress-strain curve and final texture. The model can also be inverted and take a stress-strain curve, loading condition, and final texture as inputs and return the initial texture and constitutive model parameters as outputs. Principal component analysis (PCA) is used to develop an efficient description of the crystallographic texture. A viscoplastic self-consistent (VPSC) crystal plasticity solver is used to create the training data by modeling the stress-strain behavior and evolution of texture during deformation processing. Viscoplasticity ; Texture (cosmology) ; Plasticity ; Materials science ; Deformation (meteorology) ; Crystallite ; Constitutive equation ; Artificial intelligence ; Machine learning ; Computer science ; Structural engineering ; Composite material ; Finite element method ; Engineering ; Metallurgy Machine Learning in Materials Science ; Microstructure and mechanical properties ; Composite Material Mechanics
Authors: Zhijuan Xiong | Mingwu Shen | Xiangyang Shi
Source: Science China Materials (article, 2018-04-28)
Field: Materials Science — Polymers and Plastics

Dendrimer-based strategies for cancer therapy: Recent advances and future perspectives Dendrimer ; Photothermal therapy ; Nanotechnology ; Cancer therapy ; Materials science ; Photodynamic therapy ; Biocompatibility ; Cancer ; Radiation therapy ; Nanomedicine ; Nanoparticle ; Medicine ; Chemistry ; Internal medicine ; Polymer chemistry ; Organic chemistry Dendrimers and Hyperbranched Polymers ; RNA Interference and Gene Delivery ; Advanced biosensing and bioanalysis techniques
Authors: Junhao Lin | Jiadong Zhou | Sebastian Zuluaga | Peng Yu | Meng Gu | Zheng Liu | Sokrates T. Pantelides | Kazu Suenaga
Source: ACS Nano (article, 2018-01-02)
Field: Materials Science — Materials Chemistry

Anisotropic Ordering in 1T′ Molybdenum and Tungsten Ditelluride Layers Alloyed with Sulfur and Selenium Alloying is an effective way to engineer the band-gap structure of two-dimensional transition-metal dichalcogenide materials. Molybdenum and tungsten ditelluride alloyed with sulfur or selenium layers (MX<sub>2x</sub>Te<sub>2(1-x)</sub>, M = Mo, W and X = S, Se) have a large band-gap tunability from metallic to semiconducting due to the 2H-to-1T' phase transition as controlled by the alloy concentrations, whereas the alloy atom distribution in these two phases remains elusive. Here, combining atomic resolution Z-contrast scanning transmission electron microscopy imaging and density functional theory (DFT), we discovered that anisotropic ordering occurs in the 1T' phase, in sharp contrast to the isotropic alloy behavior in the 2H phase under similar alloy concentration. The anisotropic ordering is presumably due to the anisotropic bonding in the 1T' phase, as further elaborated by DFT calculations. Our results reveal the atomic anisotropic alloyed behavior in 1T' phase layered alloys regardless of their alloy concentration, shining light on fine-tuning their physical properties via engineering the alloyed atomic structure. Selenium ; Molybdenum ; Tungsten ; Materials science ; Sulfur ; Anisotropy ; Crystallography ; Metallurgy ; Nanotechnology ; Inorganic chemistry ; Chemistry ; Physics ; Optics 2D Materials and Applications ; Chalcogenide Semiconductor Thin Films ; Advanced Semiconductor Detectors and Materials
Authors: Xiaozhou Ma | Elizaveta A. Suturina | Siddhartha De | Philippe Négrier | Mathieu Rouzières | Rodolphe Clérac | Pierre Dechambenoit
Source: Angewandte Chemie International Edition (article, 2018-05-01)
Field: Materials Science — Electronic, Optical and Magnetic Materials

A Redox‐Active Bridging Ligand to Promote Spin Delocalization, High‐Spin Complexes, and Magnetic Multi‐Switchability A dinuclear Co<sup>II</sup> complex, [Co<sub>2</sub> (tphz)(tpy)<sub>2</sub> ]<sup>n+</sup> (n=4, 3 or 2; tphz: tetrapyridophenazine; tpy: terpyridine), has been assembled using the redox-active and strongly complexing tphz bridging ligand. The magnetic properties of this complex can be tuned from spin-crossover with T<sub>1/2</sub> ≈470 K for the pristine compound (n=4) to single-molecule magnet with an S<sub>T</sub> =5/2 spin ground state when once reduced (n=3) to finally a diamagnetic species when twice reduced (n=2). The two successive and reversible reductions are concomitant with an increase of the spin delocalization within the complex, promoting remarkably large magnetic exchange couplings and high-spin species even at room temperature. Diamagnetism ; Delocalized electron ; Spin crossover ; Bridging ligand ; Terpyridine ; Ligand (biochemistry) ; Chemistry ; Redox ; Spin (aerodynamics) ; Spin states ; Crystallography ; Molecule ; Bridging (networking) ; Condensed matter physics ; Materials science ; Inorganic chemistry ; Magnetic field ; Physics ; Metal ; Crystal structure Magnetism in coordination complexes ; Lanthanide and Transition Metal Complexes ; Organic and Molecular Conductors Research
Authors: Haichen Li | Christopher R. Collins | Thomas G. Ribelli | Krzysztof Matyjaszewski | Geoffrey J. Gordon | Tomasz Kowalewski | David J. Yaron
Source: Molecular Systems Design & Engineering (article, 2018-01-01)
Field: Chemistry — Organic Chemistry

Tuning the molecular weight distribution from atom transfer radical polymerization using deep reinforcement learning Combination of deep reinforcement learning and atom transfer radical polymerization gives precise <italic>in silico</italic> control on polymer molecular weight distributions. Atom-transfer radical-polymerization ; Polymerization ; Radical polymerization ; Polymer ; Molar mass distribution ; Atom (system on chip) ; Distribution (mathematics) ; Chain transfer Advanced Polymer Synthesis and Characterization ; Machine Learning in Materials Science ; Block Copolymer Self-Assembly