jablonkagroup/rise_ai_scientists huggingface dataset:
Authors: Andrej Jedinak | Kevin R. Loughlin | Marsha A. Moses
Source: Oncotarget (review, 2018-08-21)
Field: Chemistry — Spectroscopy

Approaches to the discovery of non-invasive urinary biomarkers of prostate cancer Prostate cancer (PCa) continues to be one of the most common cancers in men worldwide. Prostate specific antigen (PSA) measured in blood has been used for decades as an aid for physicians to detect the presence of prostate cancer. However, the PSA test has limited sensitivity and specificity, leading to unnecessary biopsies, overdiagnosis and overtreatment of patients. For these reasons, there is an urgent need for more accurate PCa biomarkers that can detect PCa with high sensitivity and specificity. Urine is a unique source of potential protein biomarkers that can be measured in a non-invasive way. This review comprehensively summarizes state of the art approaches used in the discovery and validation of urinary biomarkers for PCa. Numerous strategies are currently being used in the discovery of urinary biomarkers for prostate cancer including gel-based separation techniques, mass spectrometry, activity-based proteomic assays and software approaches. Antibody-based approaches remain preferred method for validation of candidate biomarkers with rapidly advancing multiplex immunoassays and MS-based targeted approaches. In the last decade, there has been a dramatic acceleration in the development of new techniques and approaches in the discovery of protein biomarkers for prostate cancer including computational, statistical and data mining methods. Many urinary-based protein biomarkers have been identified and have shown significant promise in initial studies. Examples of these potential biomarkers and the methods utilized in their discovery are also discussed in this review. Overdiagnosis ; Medicine ; Prostate cancer ; Biomarker discovery ; Cancer ; Prostate-specific antigen ; Prostate cancer screening ; Biomarker ; Oncology ; Gynecology ; Internal medicine ; Proteomics Advanced Proteomics Techniques and Applications ; Molecular Biology Techniques and Applications ; Mass Spectrometry Techniques and Applications
Authors: Longyu Li | Pengfei Zhang | Zhiyun Zhang | Qianming Lin | Yuyang Wu | Alexander Cheng | Yun‐Xiao Lin | Christina M. Thompson | Ronald A. Smaldone | Chenfeng Ke
Source: Angewandte Chemie (article, 2018-03-05)
Field: Materials Science — Biomaterials

Hierarchical Co‐Assembly Enhanced Direct Ink Writing Abstract Integrating intelligent molecular systems into 3D printing materials and transforming their molecular functions to the macroscale with controlled superstructures will unleash great potential for the development of smart materials. Compared to macromolecular 3D printing materials, self‐assembled small‐molecule‐based 3D printing materials are very rare owing to the difficulties of facilitating 3D printability as well as preserving their molecular functions macroscopically. Herein, we report a general approach for the integration of functional small molecules into 3D printing materials for direct ink writing through the introduction of a supramolecular template. A variety of inorganic and organic small‐molecule‐based inks were 3D‐printed, and their superstructures were refined by post‐printing hierarchical co‐assembly. Through spatial and temporal control of individual molecular events from the nano‐ to the macroscale, fine‐tuned macroscale features were successfully installed in the monoliths. Nanotechnology ; Inkwell ; Supramolecular chemistry ; 3D printing ; Materials science ; Self-assembly ; Nano- ; Molecule ; Chemistry ; Composite material ; Organic chemistry Supramolecular Self-Assembly in Materials ; Supramolecular Chemistry and Complexes ; Luminescence and Fluorescent Materials
Authors: Yubin Cao
Source: eXPRESS Polymer Letters (article, 2018-01-01)
Field: Materials Science — Biomaterials

Applications of cellulose nanomaterials in pharmaceutical science and pharmacology Cellulose nanomaterials (CNs) have been successfully applied to a variety of scientific areas in recent years with remarkable engineering utilities. As sustainable materials of huge abundance, CNs show significant potentials in fine-tune the microstructures and kinetics from the nano-level. This paper reviews recent key advancements of the use of CNs in the fields of pharmaceutical science and pharmacology. A broad overview of the development of CNs is provided, and the current methods to obtain the materials are discussed. The different types of processing techniques are reviewed, that are critical to the applications in pharmaceutical science and pharmacology. The key breakthroughs of applications in major fields are discussed, including oral administration, topical administration, tissue scaffolds, and antibacterial applications. Nanotechnology ; Nanomaterials ; Biochemical engineering ; Cellulose ; Engineering ethics ; Materials science ; Pharmacology ; Management science ; Chemistry ; Medicine ; Engineering ; Organic chemistry Advanced Cellulose Research Studies ; Polysaccharides and Plant Cell Walls ; Nanocomposite Films for Food Packaging
Authors: Jihye Lee | Rosalynn Nankya | Aran Kim | Hyun Jung
Source: Electrochimica Acta (article, 2018-09-18)
Field: Materials Science — Electronic, Optical and Magnetic Materials

Fine-tuning the pore size of mesoporous graphene in a few nanometer-scale by controlling the interaction between graphite oxide sheets Supercapacitor ; Mesoporous material ; Materials science ; Graphite oxide ; Graphene ; Graphite ; Hydrothermal circulation ; Nanometre ; Chemical engineering ; Oxide ; Specific surface area ; Composite number ; Capacitance ; Nanotechnology ; Cobalt oxide ; Electrochemistry ; Catalysis ; Electrode ; Composite material ; Chemistry ; Organic chemistry ; Physical chemistry Supercapacitor Materials and Fabrication ; Advancements in Battery Materials ; Graphene research and applications
Authors: Congguang Zheng | Yan Zhou | Yanpeng Jiao | Huiqi Zhang
Source: Macromolecules (article, 2018-12-19)
Field: Chemistry — Organic Chemistry

Narrow or Monodisperse, Physically Cross-Linked, and “Living” Spherical Polymer Particles by One-Stage RAFT Precipitation Polymerization Controlled preparation of narrow or monodisperse, physically cross-linked, and “living” spherical polymer particles by one-stage reversible addition–fragmentation chain transfer (RAFT) precipitation polymerization (RAFTPP) is described for the first time. The introduction of RAFT polymerization mechanism into precipitation polymerization system, together with the use of methacrylic acid (MAA) (capable of forming hydrogen bonding) as the monomer, allows ready generation of uniform spherical poly(MAA) (PMAA) particles with surface-bound “living” dithioester groups, easily tunable sizes, and low molecular weights in the absence of any cross-linking monomer. The polymerization parameters (i.e., monomer loading, molar ratio of the RAFT agent to free radical initiator, and polymerization temperature) showed much influence on the morphologies and yields of PMAA particles, and their simple adjustment allows fine-tuning of “living” PMAA particle sizes. The presence of dithioester groups on such PMAA particles was confirmed not only by their light pink color and characteristic UV–vis absorbance peak of dithioester units but also by their capability of directly grafting cross-linked apolar polymer shells. Some uniform “living” PMAA-based functional copolymer microspheres were also prepared in a one-stage process by simply incorporating glycidyl methacrylate, 2-hydroxyethyl methacrylate, or a fluorescent monomer into the RAFTPP of MAA, demonstrating the high versatility and general applicability of the RAFTPP system. The polymerization of MAA in RAFTPP proved to occur both in the continuous phase and on PMAA particle surfaces instead of inside particles, and a combined “grafting from” and “grafting to” particle growth mechanism is proposed for RAFTPP. Precipitation polymerization ; Chain transfer ; Dispersity ; Reversible addition−fragmentation chain-transfer polymerization ; Polymerization ; Monomer ; Glycidyl methacrylate ; Polymer chemistry ; Methacrylic acid ; Radical polymerization ; Polymer ; Copolymer ; Materials science ; Raft ; Chain-growth polymerization ; Chemical engineering ; Living polymerization ; Composite material Advanced Polymer Synthesis and Characterization ; Polymer Surface Interaction Studies ; biodegradable polymer synthesis and properties
Authors: Yoshiki Takagiwa | Yukihiro Isoda | Masahiro Goto | Yoshikazu Shinohara
Source: Journal of Physics and Chemistry of Solids (article, 2018-03-03)
Field: Materials Science — Materials Chemistry

Conduction type control and power factor enhancement of the thermoelectric material Al2Fe3Si3 Thermoelectric effect ; Thermoelectric materials ; Thermal conduction ; Seebeck coefficient ; Materials science ; Power factor ; Intermetallic ; Thermoelectric generator ; Thermal conductivity ; Electrical resistivity and conductivity ; Optoelectronics ; Engineering physics ; Power (physics) ; Composite material ; Electrical engineering ; Thermodynamics ; Physics ; Engineering Advanced Thermoelectric Materials and Devices ; Heusler alloys: electronic and magnetic properties ; Thermal properties of materials
Authors: In‐Hyeok Park | Huiyeong Ju | Kihwan Kim | Shim Sung Lee | Jagadese J. Vittal
Source: IUCrJ (article, 2018-02-14)
Field: Chemistry — Inorganic Chemistry

Isomerism in double-pillared-layer coordination polymers – structures and photoreactivity The existence of isomerism in coordination polymeric structures offers opportunities to understand structure-function relationships. Herein the serendipitous isolation is reported of two isomeric double-pillared-layer coordination polymeric structures arising from two different types of carboxyl-ate bonding of benzene-1,4-di-carboxyl-ate ligands to zinc(II), which constitutes a new type of structural isomerism. The different bonding modes not only alter the shape and size of the pores, but also the nature of interpenetration and photoreactivity. Although two <i>trans</i>,<i>cis</i>,<i>trans</i>-bpeb ligands with conjugated olefin bonds are aligned in close proximity in both of the structures, one isomer undergoes a double [2 + 2] cyclo-addition reaction and the second isomer only offers an incomplete single cyclo-addition product. This work demonstrates how small changes in the structural connectivity can have an impact on the overall structural, physical and chemical properties of such materials. Chemistry ; Cycloaddition ; Carboxylate ; Olefin fiber ; Polymer ; Conjugated system ; Benzene ; Molecule ; Stereochemistry ; Catalysis ; Organic chemistry Metal-Organic Frameworks: Synthesis and Applications ; Covalent Organic Framework Applications ; Polyoxometalates: Synthesis and Applications
Authors: Alex McSkimming | Jing Su | Thibault Cheisson | Michael R. Gau | Patrick J. Carroll | Enrique R. Batista | Ping Yang | Eric J. Schelter
Source: Inorganic Chemistry (article, 2018-03-23)
Field: Chemistry — Inorganic Chemistry

Coordination Chemistry of a Strongly-Donating Hydroxylamine with Early Actinides: An Investigation of Redox Properties and Electronic Structure Separations of f-block elements are a critical aspect of nuclear waste processing. Redox-based separations offer promise, but challenges remain in stabilizing and differentiating actinides in high oxidation states. The investigation of new ligand types that provide thermodynamic stabilization to high-valent actinides is essential for expanding their fundamental chemistry and to elaborate new separation techniques and storage methods. We report herein the preparation and characterization of Th and U complexes of the pyridyl-hydroxylamine ligand, N- tert-butyl- N-(pyridin-2-yl)hydroxylamine (pyNO<sup>-</sup>). Electrochemical studies performed on the homoleptic complexes [M(pyNO)<sub>4</sub>] (M = Th, U) revealed significant stabilization of the U complex upon one-electron oxidation. The salt [U(pyNO)<sub>4</sub>]<sup>+</sup> was isolated by chemical oxidation of [U(pyNO)<sub>4</sub>]; spectroscopic and computational data support assignment as a U<sup>V</sup> cation. Chemistry ; Actinide ; Homoleptic ; Hydroxylamine ; Redox ; Coordination complex ; Electrochemistry ; Ligand (biochemistry) ; Inorganic chemistry ; Combinatorial chemistry ; Physical chemistry ; Organic chemistry ; Metal ; Electrode Radioactive element chemistry and processing ; Nuclear Materials and Properties ; Nuclear materials and radiation effects
Authors: Alejandra Domínguez‐Huerta | Xi‐Jie Dai | Feng Zhou | Pierre Querard | Zihang Qiu | Sosthène Ung | Wenbo Liu | Jianbin Li | Chao‐Jun Li
Source: Canadian Journal of Chemistry (article, 2018-10-30)
Field: Chemistry — Inorganic Chemistry

Exploration of new reaction tools for late-stage functionalization of complex chemicals Chemistry has always had as a target the conversion of molecules into valuable materials. Nevertheless, the aim of past synthesis has primarily focused on achieving a given transformation, regardless of the environmental impact of the synthetic route. Given the current global situation, the demand for sustainable alternatives has substantially increased. Our group focuses on developing selective chemical transformations that benefit from mild conditions, improved atom economy, and that can make use of renewable feedstocks as starting materials. This account summarizes our work over the past two decades specifically regarding the selective removal, conversion, and addition of functional groups that can, later on, be applied at a late stage for the modification of complex molecules. Chemistry ; Atom economy ; Biochemical engineering ; Surface modification ; Work (physics) ; Combinatorial chemistry ; Nanotechnology ; Organic chemistry ; Catalysis ; Engineering ; Mechanical engineering Asymmetric Hydrogenation and Catalysis ; Catalytic C–H Functionalization Methods ; Chemical Synthesis and Analysis
Authors: Rashad Hajimammadov | Alexander Bykov | Alexey Popov | Koppány Levente Juhász | Gabriela S. Lorite | Melinda Mohl | Ákos Kukovecz | Mika Huuhtanen | Krisztián Kordás
Source: Scientific Reports (article, 2018-03-12)
Field: Materials Science — Electronic, Optical and Magnetic Materials

Random networks of core-shell-like Cu-Cu2O/CuO nanowires as surface plasmon resonance-enhanced sensors The rapid oxide formation on pristine unprotected copper surfaces limits the direct application of Cu nanomaterials in electronics and sensor assemblies with physical contacts. However, it is not clear whether the growing cuprous (Cu<sub>2</sub>O) and cupric oxides (CuO) and the formation of core-shell-like Cu-Cu<sub>2</sub>O/CuO nanowires would cause any compromise for non-contact optical measurements, where light absorption and subsequent charge oscillation and separation take place such as those in surface plasmon-assisted and photocatalytic processes, respectively. Therefore, we analyze how the surface potential of hydrothermally synthetized copper nanowires changes as a function of time in ambient conditions using Kelvin probe force microscopy in dark and under light illumination to reveal charge accumulation on the nanowires and on the supporting gold substrate. Further, we perform finite element modeling of the optical absorption to predict plasmonic behavior of the nanostructures. The results suggest that the core-shell-like Cu-Cu<sub>2</sub>O/CuO nanowires may be useful both in photocatalytic and in surface plasmon-enhanced processes. Here, by exploiting the latter, we show that regardless of the native surface oxide formation, random networks of the nanowires on gold substrates work as excellent amplification media for surface-enhanced Raman spectroscopy as demonstrated in sensing of Rhodamine 6G dye molecules. Materials science ; Nanowire ; Surface plasmon resonance ; Plasmon ; Nanomaterials ; Rhodamine 6G ; Nanotechnology ; Raman spectroscopy ; Surface plasmon ; Copper oxide ; Absorption (acoustics) ; Copper ; Optoelectronics ; Nanoparticle ; Molecule ; Chemistry ; Optics ; Composite material Gold and Silver Nanoparticles Synthesis and Applications ; Copper-based nanomaterials and applications ; Plasmonic and Surface Plasmon Research
Authors: Martin Robinson | Kontad Ounnunkad | Jie Zhang | David J. Gavaghan | Alan M. Bond
Source: ChemElectroChem (article, 2018-09-17)
Field: Materials Science — Materials Chemistry

Integration of Heuristic and Automated Parametrization of Three Unresolved Two‐Electron Surface‐Confined Polyoxometalate Reduction Processes by AC Voltammetry Abstract The thermodynamic and electrode kinetic parameters that describe each of the three unresolved proton‐coupled two‐electron transfer processes of surface‐confined Keggin‐type phosphomolybdate, [PMo 12 O 40 ] 3− adsorbed onto glassy carbon electrode in 1.0 M H 2 SO 4 have been elucidated by comparison of experimental and simulated AC voltammmetric data. Modelling of this problem requires the introduction of over 30 parameters, although this may be reduced to about half this number when intelligent forms of data analysis are introduced. Heuristic (i. e., an experimenter based trial and error method) and automated data optimization approaches are integrated in this very extensive parameter estimation exercise. However, obtaining a unique solution remains challenging for reasons that are outlined. In the final analysis and using the automated strategy, estimates of six reversible potentials, lower limits of the six electron transfer rate constants, the double layer capacitance, uncompensated resistance and surface coverage are reported, with others (such as the charge transfer co‐efficient) present in the model being unobtainable for reasons that are provided. The fit to experimental data using parameters obtained by automated data optimisation is excellent and slightly superior to that obtained by heuristic analysis. The parameters obtained by either method account for differences in shapes and current magnitudes of each of the overall two electron processes. Parametrization (atmospheric modeling) ; Heuristic ; Electron transfer ; Electrode ; Adsorption ; Polyoxometalate ; Chemistry ; Electron ; Surface (topology) ; Computer science ; Algorithm ; Materials science ; Biological system ; Mathematics ; Physics ; Artificial intelligence ; Physical chemistry ; Optics ; Quantum mechanics ; Catalysis Polyoxometalates: Synthesis and Applications ; Electrochemical Analysis and Applications ; Conducting polymers and applications
Authors: Roman Tkachenko | Zoia Duriagina | Ihor Lemishka | Ivan Izonin | А.М. Trostianchyn
Source: Eastern-European Journal of Enterprise Technologies (article, 2018-06-20)
Field: Materials Science — Materials Chemistry

Development of machine learning method of titanium alloy properties identification in additive technologies Based on the experimentally established data on the parameters of microstructure, elemental and fractional composition of titanium alloy powders, four classes of their conformity (a material with excellent properties, optimal properties, possible defects in the material and defective material) as source raw materials for the additive technologies are identified. The basic characteristics of the material, which determine its belonging to a certain class, are established. Training and test samples based on 20 features that characterize each of the four classes of titanium alloy powders for the implementation of machine learning procedures were built. The developed method for identification of the class of material, based on the use of the second-order Kolmogorov-Gabor polynomial and the Random Forest algorithm, is described. An experimental comparison of the developed method work results with existing methods: Random Forest, Logistic Regression, and Support Vectors Machines based on the accuracy of their work in the training and application modes was made. The visualization of the results of all the investigated methods was given.\n\nThe developed supervised learning method allows constructing models for processing a large number of each input vector characteristics. In this case, the Random Forest algorithm provides satisfactory generalization properties while retaining the advantages of an additional increase of the accuracy based on the Kolmogorov-Gabor polynomial.\n\nThe main advantages of the developed method, in particular, regarding the additional increase of the accuracy of the classification task solution, are experimentally determined. The developed method allows increasing the modeling accuracy by 34.38, 33.34 and 3.13 % compared with the methods: Support Vectors Machine, Logistic Regression, and Random Forest respectively.\n\nThe obtained results allow one to considerably reduce financial and time expenses during the manufacture of products by additive technologies methods. The use of artificial intelligence tools can reduce the complexity and energy efficiency of experiments to determine the optimum characteristics of powder materials. Identification (biology) ; Titanium alloy ; Alloy ; Materials science ; Metallurgy ; Computer science Titanium Alloys Microstructure and Properties ; Machine Learning in Materials Science ; Advanced materials and composites
Authors: Brian Mayer | Carlos A. Valdez | A. DeHope | Paul E. Spackman | Audrey M. Williams
Source: Talanta (article, 2018-02-12)
Field: Chemistry — Spectroscopy

Statistical analysis of the chemical attribution signatures of 3-methylfentanyl and its methods of production Chemistry ; Yield (engineering) ; Mass spectrometry ; Reagent ; Biochemical engineering ; Chromatography ; Organic chemistry Analytical Chemistry and Chromatography ; Mass Spectrometry Techniques and Applications ; Advanced Chemical Sensor Technologies
Authors: Shailendra Singh Shera | Shraddha Sahu | Rathindra Mohan Banik
Source: Tissue Engineering and Regenerative Medicine (article, 2018-01-16)
Field: Materials Science — Biomaterials

Preparation of Drug Eluting Natural Composite Scaffold Using Response Surface Methodology and Artificial Neural Network Approach Fibroin ; Response surface methodology ; Materials science ; Scaffold ; Drug delivery ; Composite number ; Biocomposite ; Swelling ; Biomedical engineering ; Xanthan gum ; Neural tissue engineering ; Controlled release ; Biocompatibility ; Tissue engineering ; Design–Expert ; Composite material ; SILK ; Nanotechnology ; Chromatography ; Chemistry ; Engineering Silk-based biomaterials and applications ; Biochemical and Structural Characterization ; Electrospun Nanofibers in Biomedical Applications
Authors: Takeshi Onishi | Takuya Kadohira | Ikumu Watanabe
Source: Science and Technology of Advanced Materials (article, 2018-09-19)
Field: Materials Science — Materials Chemistry

Relation extraction with weakly supervised learning based on process-structure-property-performance reciprocity In this study, we develop a computer-aided material design system to represent and extract knowledge related to material design from natural language texts. A machine learning model is trained on a text corpus weakly labeled by minimal annotated relationship data (~100 labeled relationships) to extract knowledge from scientific articles. The knowledge is represented by relationships between scientific concepts, such as {<i>annealing, grain size, strength</i>}. The extracted relationships are represented as a knowledge graph formatted according to design charts, inspired by the process-structure-property-performance (PSPP) reciprocity. The design chart provides an intuitive effect of processes on properties and prospective processes to achieve the certain desired properties. Our system semantically searches the scientific literature and provides knowledge in the form of a design chart, and we hope it contributes more efficient developments of new materials. Computer science ; Reciprocity (cultural anthropology) ; Chart ; Natural language processing ; Property (philosophy) ; Relation (database) ; Graph ; Relationship extraction ; Process (computing) ; Artificial intelligence ; Information retrieval ; Information extraction ; Data mining ; Theoretical computer science ; Mathematics ; Statistics ; Programming language ; Psychology Machine Learning in Materials Science ; Semantic Web and Ontologies ; Topic Modeling