jablonkagroup/rise_ai_scientists huggingface dataset:
Authors: Nimrod Carmon | Eyal Ben‐Dor
Source: Remote Sensing (article, 2018-03-10)
Field: Chemistry — Analytical Chemistry

Mapping Asphaltic Roads’ Skid Resistance Using Imaging Spectroscopy The purpose of this study is to evaluate a realistic feasibility of using hyperspectral remote sensing (also termed imaging spectroscopy) airborne data for mapping asphaltic roads’ transportation safety. This is done by quantifying the road-tire friction, an attribute responsible for vehicle control and emergency stopping. We engaged in a real-life operational scenario, where the roads’ friction was modeled against the reflectance information extracted directly from the image. The asphalt pavement’s dynamic friction coefficient was measured by a standardized technique using a Dynatest 6875H (Dynatest Consulting Inc., Westland, MI, USA) Friction Measuring System, which uses the common test-wheel retardation method. The hyperspectral data was acquired by the SPECIM AisaFenix 1K (Specim, Spectral Imaging Ltd., Oulu, Finland) airborne system, covering the entire optical range (350–2500 nm), over a selected study site, with roads characterized by different aging conditions. The spectral radiance data was processed to provide apparent surface reflectance using ground calibration targets and the ACORN-6 atmospheric correction package. Our final dataset was comprised of 1370 clean asphalt pixels coupled with geo-rectified in situ friction measurement points. We developed a partial least squares regression model using PARACUDA-II spectral data mining engine, which uses an automated outlier detection procedure and dual validation routines—a full cross-validation and an iterative internal validation based on a Latin Hypercube sampling algorithm. Our results show prediction capabilities of R2 = 0.632 for full cross-validation and R2 = 0.702 for the best available model in internal validation, both with significant results (p &lt; 0.0001). Using spectral assignment analysis, we located the spectral bands with the highest weight in the model and discussed their possible physical and chemical assignments. The derived model was applied back on the hyperspectral image to predict and map the friction values of every road pixel in the scene. Combining the standard method with imaging spectroscopy may provide the required expansion of the available data to furnish decision makers with a full picture of the roads’ status. This technique’s limitations originate mainly in compositional variations between different roads, and the requirement for the application of multiple calibrations between scenes. Possible improvements could be achieved by using more spectral regions (e.g., thermal) and additional remote sensing techniques (e.g., LIDAR) as well as new platforms (e.g., UAV). Hyperspectral imaging ; Remote sensing ; Environmental science ; Asphalt ; Calibration ; Radiance ; Pixel ; Multispectral image ; Computer science ; Artificial intelligence ; Materials science ; Geology ; Mathematics Spectroscopy and Chemometric Analyses ; Geochemistry and Geologic Mapping ; Advanced Statistical Methods and Models
Authors: Geeta Gahlawat
Source: Chemical and Biochemical Engineering Quarterly (article, 2018-01-12)
Field: Materials Science — Biomaterials

Enhancing the Production of Polyhydroxyalkanoate Biopolymer by Azohydromonas Australica Using a Simple Empty and Fill Bioreactor Cultivation Strategy Polyhydroxyalkanoates (PHAs) are biodegradable polymers which are considered as an effective alternative for conventional plastics due to their mechanical properties similar to the latter. However, widespread use of these polymers is still hampered due to their high cost of production. This shortcoming could partly be resolved by obtaining high yields and productivity. In the present study, a drain-and-fill strategy of repeated-batch cultivation was adopted for the enhanced production of polyhydroxybutyrate PHB using Azohydromonas australica. In this strategy, 20 % (v/v) of the culture broth was removed from the reactor and supplemented with an equal volume of fresh medium. This strategy demonstrated a 3.3 fold and 1.8 fold increase in PHB concentration and productivity, respectively, as compared to batch cultivation. Repeated cultivation had also the benefit of avoiding non-productive time required for cleaning, refilling and sterilization of bioreactor during batch, thereby increasing the overall volumetric productivity and industrial importance of the process. Polyhydroxyalkanoates ; Biopolymer ; Bioreactor ; Production (economics) ; Pulp and paper industry ; Chemistry ; Biochemical engineering ; Biology ; Engineering ; Bacteria ; Organic chemistry ; Polymer ; Economics biodegradable polymer synthesis and properties ; Enzyme Catalysis and Immobilization ; Enzyme Production and Characterization
Authors: Zhengyong Zhang | Dongdong Gui | Min Sha | Jun Liu | Haiyan Wang
Source: Journal of Dairy Science (article, 2018-11-08)
Field: Chemistry — Analytical Chemistry

Raman chemical feature extraction for quality control of dairy products As a fast information acquisition technique, Raman spectroscopy can be used to control the quality of dairy products. Feature extraction is a necessary processing step to improve the efficiency of Raman spectral data. Principal component analysis is a traditional method that can effectively extract the features and reduce the dimension of spectral data. However, it is difficult to analyze the chemical information of the extracted feature, thus limiting its practical application. In this work, Raman spectral chemical feature extraction was carried out. The quality control of Dingxin dairy products (a famous dairy brand in China; purchased from Heilongjiang Zhaodong Tianlong Dairy Co. Ltd., Heilongjiang, China) was used as an example. Raman peak intensity, peak area, and peak ratio were extracted as chemical features and further investigated using Euclidean distance and the quality fluctuation control chart. The potential quality discrimination ability of the Raman feature extraction methods was demonstrated. The results showed that the Puzhen dairy products (purchased from Inner Mongolia Yinuo Halal Food Co. Ltd., Inner Mongolia, China) and Xueyuan dairy products (used as a control; purchased from Inner Mongolia Wulanchabu City Jining Xueyuan Dairy Co. Ltd., Inner Mongolia, China) could be distinguished from Dingxin dairy products when the Raman chemical features special peak intensity, peak area, and peak ratio were used, and their discriminatory ability increased in sequence. Hence, it was shown that Raman chemical feature extraction can achieve quality control and discriminant analysis of dairy products and that the spectral information is clear. Raman spectroscopy ; Principal component analysis ; Linear discriminant analysis ; Pattern recognition (psychology) ; Feature (linguistics) ; Quality (philosophy) ; Artificial intelligence ; Mathematics ; Computer science ; Environmental science ; Materials science ; Optics ; Physics Spectroscopy and Chemometric Analyses ; Advanced Chemical Sensor Technologies ; Spectroscopy Techniques in Biomedical and Chemical Research
Authors: Shadi Toghi Eshghi | Paul Auger | W. Rodney Mathews
Source: Clinical Proteomics (article, 2018-10-06)
Field: Chemistry — Spectroscopy

Quality assessment and interference detection in targeted mass spectrometry data using machine learning Advances in the field of targeted proteomics and mass spectrometry have significantly improved assay sensitivity and multiplexing capacity. The high-throughput nature of targeted proteomics experiments has increased the rate of data production, which requires development of novel analytical tools to keep up with data processing demand. Currently, development and validation of targeted mass spectrometry assays require manual inspection of chromatographic peaks from large datasets to ensure quality, a process that is time consuming, prone to inter- and intra-operator variability and limits the efficiency of data interpretation from targeted proteomics analyses. To address this challenge, we have developed TargetedMSQC, an R package that facilitates quality control and verification of chromatographic peaks from targeted proteomics datasets. This tool calculates metrics to quantify several quality aspects of a chromatographic peak, e.g. symmetry, jaggedness and modality, co-elution and shape similarity of monitored transitions in a peak group, as well as the consistency of transitions' ratios between endogenous analytes and isotopically labeled internal standards and consistency of retention time across multiple runs. The algorithm takes advantage of supervised machine learning to identify peaks with interference or poor chromatography based on a set of peaks that have been annotated by an expert analyst. Using TargetedMSQC to analyze targeted proteomics data reduces the time spent on manual inspection of peaks and improves both speed and accuracy of interference detection. Additionally, by allowing the analysts to customize the tool for application on different datasets, TargetedMSQC gives the users the flexibility to define the acceptable quality for specific datasets. Furthermore, automated and quantitative assessment of peak quality offers a more objective and systematic framework for high throughput analysis of targeted mass spectrometry assay datasets and is a step towards more robust and faster assay implementation. Computer science ; Proteomics ; Consistency (knowledge bases) ; Analyte ; Data mining ; Mass spectrometry ; Data quality ; Quantitative proteomics ; Artificial intelligence ; Machine learning ; Chromatography ; Chemistry ; Metric (unit) ; Engineering Advanced Proteomics Techniques and Applications ; Metabolomics and Mass Spectrometry Studies ; Mass Spectrometry Techniques and Applications
Authors: Alexander J. O’Malley | Misbah Sarwar | Jeff Armstrong | C. Richard A. Catlow | Ian P. Silverwood | A. York | Ian S. Hitchcock
Source: Physical Chemistry Chemical Physics (article, 2018-01-01)
Field: Chemistry — Inorganic Chemistry

Comparing ammonia diffusion in NH<sub>3</sub>-SCR zeolite catalysts: a quasielastic neutron scattering and molecular dynamics simulation study The diffusion of ammonia in the small pore zeolite and potential commercial NH3-SCR catalyst levynite (LEV) was measured and compared with its mobility in the chabazite (CHA) topology (more established in NOx abatement catalysis), using quasielastic neutron scattering (QENS) and molecular dynamics (MD) simulations at 273, 323 and 373 K. The QENS experiments suggest that mobility in LEV is dominated by jump diffusion through the 8-ring windows between cages (as previously observed in CHA) which takes place at very similar rates in the two zeolites, yielding similar experimental self-diffusion coefficients (Ds). After confirming that the same characteristic motions are observed between the MD simulations and the QENS experiments on the picosecond scale, the simulations suggest that on the nanoscale, the diffusivity is higher by a factor of ∼2 in the CHA framework than in LEV. This difference between zeolites is primarily explained by the CHA cages having six 8-ring windows in the building unit, compared to only three such windows in the LEV cage building unit, thereby doubling the geometric opportunities to perform jump diffusion between cages (as characterised by the QENS experiments) leading to the corresponding increase in the MD calculated Ds. The techniques illustrate the importance of probing both pico- and nanoscale dynamics when studying intracrystalline diffusion in both NH3-SCR catalyst design, and in porous materials generally, where notable consistencies and differences may be found on either scale. Zeolite ; Quasielastic neutron scattering ; Diffusion ; Catalysis ; Neutron scattering ; Chemistry ; Ammonia ; Physical chemistry ; Quasielastic scattering ; Molecular dynamics ; Neutron ; Materials science ; Inelastic neutron scattering ; Computational chemistry ; Nuclear physics ; Thermodynamics ; Organic chemistry ; Physics Zeolite Catalysis and Synthesis ; Ammonia Synthesis and Nitrogen Reduction ; Catalytic Processes in Materials Science
Authors: Anders C. S. Jensen | Ignacio Rodríguez | Wouter J. E. M. Habraken | Peter Fratzl | Luca Bertinetti
Source: Physical Chemistry Chemical Physics (article, 2018-01-01)
Field: Materials Science — Biomaterials

Mobility of hydrous species in amorphous calcium/magnesium carbonates Amorphous calcium carbonate (ACC) is commonly found in many biological materials. As ACC readily crystallizes into calcite, stabilizers, such as anions, cations or macromolecules, often occur to avoid or delay unwanted crystallization. In biogenic ACC, magnesium is commonly present as one of the stabilizing agents. It is generally thought that the presence of mobile water in ACC is responsible for its limited stability and that the strong interaction of Mg2+ with water stabilizes the amorphous structure by retarding dehydration of ACC. To test this hypothesis, we studied the mobility of hydrous species in the model materials ACC, amorphous magnesium carbonate (AMC) and amorphous calcium/magnesium carbonate (ACMC), using quasi elastic neutron scattering (QENS) which is highly sensitive to the dynamics of H atoms. We discovered that hydrous species in the considered amorphous materials consist of water and hydroxide ions, as magnesium ions are incorporated in a ratio of 1 to about 0.6 with OH-. Surprisingly, we found that there is no evidence of translational diffusion of water and hydroxides when calcium is present in the samples, showing that hydrous species are highly static. However, we did observe diffusion of water in AMC with similar dynamics to that found for water in clays. Our results suggest that Mg2+-water interactions alone are not the only reason for the high stability of AMC and ACMC. The stabilizing effect of Mg ions, in addition to Mg-water binding, is likely to be caused by binding to hydroxide in amorphous calcium carbonates. In fact, the incorporation of hydroxides into the amorphous phase results in a mineral composition that is incompatible with any of the known Ca/Mg-carbonate crystal phases, requiring large scale phase separation to reach the composition of even the basic magnesium carbonate minerals artinite and hydromagnesite. Amorphous calcium carbonate ; Amorphous solid ; Magnesium ; Calcium ; Calcium carbonate ; Carbonate ; Chemical engineering ; Chemistry ; Materials science ; Inorganic chemistry ; Mineralogy ; Metallurgy ; Organic chemistry Calcium Carbonate Crystallization and Inhibition ; Nuclear Physics and Applications ; High-pressure geophysics and materials
Authors: Guo Gaofei | Bin Li | Chao-xian Liu | Xin Jin | Zhaogai Wang | Ding Meizhou | Liang-yuan Chen | Ming-jian Zhang | Wenkui Zhu | Han Lifeng
Source: Journal of Thermal Analysis and Calorimetry (article, 2018-05-08)
Field: Chemistry — Analytical Chemistry

Characterization of moisture mobility and diffusion in fresh tobacco leaves during drying by the TG–NMR analysis Curing is an essential procedure in tobacco primary processing. The moisture mobility and diffusion characteristics during drying are the key factors that affect the curing condition optimization. In the present study, the thermogravimetric analysis (TG) was integrated to the online nuclear magnetic resonance analysis (NMR) to investigate the drying characteristics of fresh tobacco leaves (FTL) during hot air drying at 50 and 60 °C. The results of TG were used to analyze the drying kinetics and obtain the effective diffusion coefficient of moisture of FTL during drying. The moisture diffusion coefficient of FTL was 4.1782E−09 m2 s−1 at 50 °C and 5.7777E−09 m2 s−1 at 60 °C, respectively. The moisture mobility of the samples at different drying stages was monitored by the NMR analyzer. T2 spectra showed that the initial ratios of semi-bound water and bound water in FTL were 93.2 and 6.8%, respectively. The drying rate showed a decreasing trend with the reduction in relaxation time of T22 peak from about 80 ms to about 30 ms, especially for the ones dried at 60 °C. The reduced relaxation time of T22 peak indicated that water activity in FTL was weakened during drying. Moisture distribution obtained by magnetic resonance imaging in FTL at different drying stages can reveal the moisture transfer path. Moisture ; Curing (chemistry) ; Thermogravimetric analysis ; Diffusion ; Water content ; Materials science ; Chemistry ; Analytical Chemistry (journal) ; Chromatography ; Composite material ; Thermodynamics ; Organic chemistry Spectroscopy and Chemometric Analyses ; NMR spectroscopy and applications ; Food Drying and Modeling
Authors: Maja Molnar | Harshad Brahmbhatt | Vesna Rastija | Valentina Pavić | Mario Komar | Maja Karnaš | Jurislav Babić
Source: Molecules (article, 2018-07-29)
Field: Chemistry — Organic Chemistry

Environmentally Friendly Approach to Knoevenagel Condensation of Rhodanine in Choline Chloride: Urea Deep Eutectic Solvent and QSAR Studies on Their Antioxidant Activity A series of rhodanine derivatives was synthesized in the Knoevenagel condensation of rhodanine and different aldehydes using choline chloride:urea (1:2) deep eutectic solvent. This environmentally friendly and catalyst free approach was very effective in the condensation of rhodanine with commercially available aldehydes, as well as the ones synthesized in our laboratory. All rhodanine derivatives were subjected to 1,1-diphenyl-2-picrylhydrazyl radical (DPPH) scavenging activity investigation and quantitative structure-activity relationship (QSAR) studies were performed to elucidate their structure-activity relationship. The best multiple linear QSAR model demonstrate a stability in the internal validation and Y-randomization (<i>R</i>² = 0.81; <i>F</i> = 24.225; <i>Q</i>²<sub>loo</sub> = 0.72; <i>R</i>²<sub>Yscr</sub> = 0.148). Sphericity of the molecule, ratio of symmetric atoms enhanced atomic mass along the principle axes in regard to total number of atoms in molecule, and 3D distribution of the atoms higher electronegativity (O, N, and S) in molecules are important characteristic for antioxidant ability of rhodanine derivatives. Molecular docking studies were carried out in order to explain in silico antioxidant studies, a specific protein tyrosine kinase (2HCK). The binding interactions of the most active compound have shown strong hydrogen bonding and van der Waals interactions with the target protein. Rhodanine ; Chemistry ; Knoevenagel condensation ; Quantitative structure–activity relationship ; Isatin ; Choline chloride ; DPPH ; Molecule ; Deep eutectic solvent ; Hydrogen bond ; Combinatorial chemistry ; Organic chemistry ; Antioxidant ; Stereochemistry ; Eutectic system ; Catalysis Free Radicals and Antioxidants ; Ionic liquids properties and applications ; Chemical and Physical Properties in Aqueous Solutions
Authors: B.W. Spencer | William Hoffman | Marie Backman
Source: Nuclear Engineering and Design (article, 2018-10-29)
Field: Materials Science — Materials Chemistry

Modular system for probabilistic fracture mechanics analysis of embrittled reactor pressure vessels in the Grizzly code Pressure vessel ; Reactor pressure vessel ; Modular design ; Probabilistic logic ; Code (set theory) ; Nuclear engineering ; Materials science ; Engineering ; Structural engineering ; Mechanical engineering ; Computer science ; Programming language Nuclear Materials and Properties ; Nuclear reactor physics and engineering ; Nuclear Engineering Thermal-Hydraulics
Authors: Sayan Ganguly | Narayan Chandra Das
Source: Macromolecular Symposia (article, 2018-12-01)
Field: Materials Science — Biomaterials

Synthesis of Mussel Inspired Polydopamine Coated Halloysite Nanotubes Based Semi‐IPN: An Approach to Fine Tuning in Drug Release and Mechanical Toughening Mussel inspired polymerization of polydopamaine over Halloysite nanotubes (HNTs) support has been executed in this work. Such functionalized HNTs were in situ polymerized free radically in presence of sodium alginate as naturally occurring polysaccharide. Methacrylic acid has been grafted onto sodium alginate backbone by means of free radical redox triggered Michael type reaction. The dispersed functionalized HNTs in gel matrix have been clearly noticed by Transmission electron microscopy (TEM) analysis. The successful coating of HNTs has been supported by zeta potential measurement as well TGA analysis. Moreover, the semi‐IPN is biodegradable in nature within around 21 days of study. Most interesting feature of superstretchablity and reversible ductility has been imposed into the nanocomposite hydrogels which can infer them as soft rubbery biomaterial. Lastly the prepared hydrogel is showing effective pH‐responsive controlled release feature. Halloysite ; Materials science ; Self-healing hydrogels ; Chemical engineering ; Nanocomposite ; Coating ; Radical polymerization ; Biopolymer ; Polymer chemistry ; Zeta potential ; Polymerization ; Composite material ; Polymer ; Nanotechnology ; Nanoparticle Clay minerals and soil interactions ; Layered Double Hydroxides Synthesis and Applications ; Therapeutic Uses of Natural Elements
Authors: Xiangyu Fu | Yage Zhang | Hao Yuan | Bernard P. Binks | Ho Cheung Shum
Source: ACS Applied Materials & Interfaces (article, 2018-09-28)
Field: Materials Science — Materials Chemistry

Controlled Actuation of Liquid Marbles on a Dielectric Motivated by the great potential of droplet microreactors for chemical and biological applications, a general and robust method utilizing an electric field is developed for sustained, directional and two-dimensional manipulation of nonwetting droplets (termed "liquid marbles"). With the understanding of the mechanism of actuation, this method allows individual liquid marbles to be actuated and coalesced on demand by fine-tuning the driving voltage. Moreover, in our system, cross-contamination between marbles during manipulation is avoided as confirmed by the absence of any trace DNA after amplification using a loop-mediated isothermal amplification reaction. Microreactor ; Materials science ; Microfluidics ; Electric field ; Loop-mediated isothermal amplification ; Dielectric ; Nanotechnology ; Voltage ; Isothermal process ; Chemical physics ; Optoelectronics ; DNA ; Electrical engineering ; Thermodynamics ; Chemistry ; Catalysis Pickering emulsions and particle stabilization ; Micro and Nano Robotics ; Electrohydrodynamics and Fluid Dynamics