Miracle-dz/UniFAR-FTUs huggingface dataset:
QSAR Modeling of Peripheral Versus Central Benzodiazepine Receptor Binding Affinity of 2‐Phenylimidazo[1,2‐a]pyridineacetamides using Optimal Descriptors Calculated with SMILES

The optimization of correlation weights scheme has been applied to model Peripheral Benzodiazepine Receptor (PBR) binding affinity (ovary and cortex) and PBR binding selectivity (peripheral versus central benzodiazepine receptor) of 2-phenylimidazo[1,2-a]pyridineacetamides. In the present study, optimal descriptors based on Simplified Molecular Input Line Entry System (SMILES) notation have been used for the modeling purpose. The optimized descriptor formulated based on the data of training set generated statistically acceptable relations (for PBR cortex, q2=0.717, r2=0.756; for PBR ovary, q2=0.836, r2=0.852; for PBR cortex selectivity, q2=0.732, r2=0.784; for PBR ovary selectivity, q2=0.828, r2=0.845). When the relations of PBR binding affinity or selectivity with the optimized molecular descriptor formulated based on the data of the training set was used for the calculation of the corresponding response parameters of the test set, values were found to be satisfactory (for PBR cortex, 0.692; for PBR ovary, 0.682; for PBR ovary selectivity, 0.772) except in the case of PBR cortex selectivity ( being 0.321). The results indicate promising potential of the optimization of correlation weights based on SMILES notation in modeling studies.
Becoming More Ethical: The Need for a New Price Perspective

BECOMING MORE ETHICAL: THE NEED FOR A NEW PRICE PERSPECTIVE Mahmood Ghazizadeh Advisors: University of Guelph, 2020 Dr. Juan Wang Dr. Jing Wan The market share of ethical products is low suggesting that people are not actually buying these products even though they have a positive attitude towards these products. There can be a lot of reasons for this problem but the higher price of ethical products with respect to their conventional alternatives has always been a big barrier in the purchase of these products. The objective of the current research is to investigate whether framing the price of the ethical product by decreasing its quantity can influence people’s preference for these products through increasing its perceived value. Moreover, the moderating effect of quantity unit on the relationship between price framing and preference is examined. The results indicated no significant main effect of price framing on the preference for the ethical product. There was also no interaction between price framing and quantity unit. However, the main effect of perceived value on preference for the ethical product was confirmed.
Piper mikanianum (Kunth) Steudel from Santa Catarina, Brazil—a New Source of Safrole

Abstract Piper mikanianum (Kunth) Steudel collected from the Atlantic Rainforest at Atalanta in Santa Catarina state, southern Brazil, afforded by hydrodistillation of the fresh leaf oil in 0.65% yield. The oil, which was analyzed by GC and GC/MS, was found to contain a high content of safrole (82%). The identified compounds accounted for 99% of the oil composition. This species can be regarded as a new source of safrole.
Evidence for the mixing of fats and waxes in archaeological ceramics

Lipid residues from two Late Saxon/early medieval ceramic vessels recovered from excavations at West Cotton, Raunds, Northamptonshire, U.K., have been investigated by high-temperature gas chromatography (GC) and GC/mass spectrometry (GC/MS). The solvent extracts of sherds sampled from different points on each vessel (i.e., base, body and rim) were analysed quantitatively and qualitatively and compounds were identified which were characteristic of beeswax and animal fat. Furthermore, by determining the sites of accumulation of the specific lipid types and their concentrations in different parts of the vessels it can be inferred that the beeswax was added to the vessels prior to the addition of the fat. It was concluded that the two vessels performed different functions in antiquity.
Structural Analysis of High-Density Vertically Aligned Carbon Nanotubes Grown by Thermal Chemical Vapor Deposition with Fe/Al Multilayer Catalyst

A detailed structural analysis has been carried out on vertically aligned carbon nanotubes (CNTs) formed by thermal chemical vapor deposition (CVD) with an Fe/Al multilayer catalyst on a Si substrate. From the results, it was confirmed that the CNTs are composed of two configurations, namely high-density vertically aligned CNTs formed on the catalyst, followed by randomly oriented thin CNTs with low crystallinity formed on the high-density CNTs. Growth kinetics was proposed by considering the dependence of the CNT growth rate on the size of catalyst grains.
Internet of Things Architectures for Enhanced Living Environments

xlvii List of Figures . liii List of Tables . lv Acronyms . lvii Chapter 1: Introduction . 1 1. Thesis Focus and Scope . 1 2. Problem Definition and Research Objectives . 5 3. Thesis Statement . 7 4. Main Contributions . 8 5. Thesis Organization . 9 References . 10 Chapter 2: Internet of Things Architectures, Technologies, Applications, Challenges, and Future Directions for Enhanced Living Environments and Healthcare Systems: A Review 15
Comparison of chemical methods of assessing potentially available organic nitrogen in soil

Abstract We recently developed two rapid and precise chemical methods of assessing potentially available organic N in soils. One method involves determination of the ammonia‐N produced by steam distillation of the soil sample with pH 11.2 phosphate‐borate buffer solution for 8 min. The other involves determination of the ammonium‐N produced by treatment of the soil sample with 2M KCl solution at 100°C for 4 hours. Studies using 33 Brazilian soils showed that the results obtained by these methods were highly correlated with those obtained by anaerobic and aerobic incubation methods of assessing potentially available organic N in soil. The two methods were further evaluated by applying them to 30 Iowa soils and by comparing their results and those obtained by other chemical methods with the results of the incubation methods considered to be the best laboratory methods currently available for assessment of potentially available organic N in soil. The chemical methods used included the acid KMnO4 method, the .
Methane and carbon dioxide adsorption and diffusion in amorphous, metal-decorated nanoporous silica

The adsorptive and diffusive behaviour of methane and carbon dioxide in amorphous nanoporous adsorbents composed of spherosilicate building blocks, in which isolated metal sites have been distributed, is examined. The adsorbent contains cubic silicate building blocks (spherosilicate units: Si8O20), which are cross linked by SiCl2O2 bridges and decorated with either –OTiCl3 or –OSiMe3 groups of the other cube corners. The model structures were generated to correspond to experimentally synthesised materials, matching physical properties including density, surface area and accessible volume. It is shown that both methane and carbon dioxide adsorb via physisorption only in the modelled materials. Adsorption isotherms and energies at 300 K for pressures up to 100 bar were generated via molecular simulation. The maximum gravimetric capacity of CH4 is 16.9 wt%, occurring at 300 K and 97 bar. The maximum gravimetric capacity of CO2 is 50.3 wt%, occurring at 300 K and 51.6 bar. The best performing adsorbent was a low-density (high accessible volume) material with no –OTiCl3 groups. The presence of –OTiCl3 did not enhance physisorption even on a volumetric basis, and the high molecular weight of –OTiCl3 groups is a significant penalty on a gravimetric basis. Based on the pair correlation functions, the most favourable adsorption sites for both adsorbates are located in front of the faces of spherosilicate cubes. The self-diffusivity and activation energy for diffusion are also reported.
Comparative film thickness determination by atomic force microscopy and ellipsometry for ultrathin polymer films

Ellipsometry and atomic force microscopy (AFM) were used to study the film thickness of continuous and discontinuous polymer films in the 1-20 nm thickness range on smooth silicon wafers and on structured aluminium substrates. The methods of exploiting AFM for thickness measurements with a high spatial resolution are described. For continuous films, the AFM method is a direct one, i.e. it does not rely on any model. There is excellent agreement between AFM and ellipsometry in the 1-10 nm thickness range. Very small systematic deviations occur in this range but big deviations occur above 10 nm, and are discussed. The film preparation method, spin coating, was characterized to result in prepolymer films with a very homogeneous thickness. Discontinuous films of 2-9 nm thick were also evaluated by both methods of thickness determination. In this case, for one of the AFM approaches a model has to be used too. The agreement between both methods ranged from very good to poor, depending on the kind of sample and on the kind of AFM determination method.
Palladium‐mediated synthesis of novel nimesulide derivatives

Synthesis of a series of compounds structurally related to the anti-inflammatory agent nimesulide has been accomplished via Pd-catalyzed CC bond forming reactions. Thus 4-iodo derivative, prepared from nimesulide, participated in Sonogashira (copper-free), Heck and Suzuki coupling reactions to afford the corresponding alkynyl, alkenyl and aryl substituted products. Some of the compounds synthesized were tested for anti-inflammatory activities in vivo. Copyright © 2010 John Wiley & Sons, Ltd.
Electrochemical Synthesis of Organophosphorus Compounds through Nucleophilic Aromatic Substitution: Mechanistic Investigations and Synthetic Scope

Advantages of the electrochemical approach in the nucleophilic aromatic substitution reaction, such as (a) low cost and ready availability of reagents, (b) atom economy, and (c) high yields (approaching 100 %), are applied to rationalize the (polar or radical) mechanism and to develop new greener synthetic routes for the synthesis of substituted nitroaromatic organophosphorus compounds. The nucleophiles used to study the feasibility and viability of the reaction are the classical tervalent phosphorus nucleophiles: trimethylphosphane, triethylphosphane, triphenylphosphane, diphenylphosphane, trimethyl phosphite, triethyl phosphite, dimethyl phosphonate, diethyl phosphonate, oxo(diphenyl)phosphorane, with two nitroaromatic compounds 1,3,5-trinitrobenzene and 1-chloro-2,4,6-trinitrobenzene in a DMF solution containing 0.1 M tetrabutylammonium tetrafluoroborate. In all cases, in order to establish the feasibility or benefits of the electrochemical approach relative to the chemical approach, blank reactions were also performed.
Vegetation, ground cover, soil, rainfall simulation, and overland-flow experiments before and after tree removal in woodland-encroached sagebrush steppe: the hydrology component of the Sagebrush Steppe Treatment Evaluation Project (SageSTEP)

Abstract. Rainfall simulation and overland-flow experiments enhance understanding of surface hydrology and erosion processes, quantify runoff and erosion rates, and provide valuable data for developing and testing predictive models. We present a unique dataset (1021 experimental plots) of rainfall simulation (1300 plot runs) and overland-flow (838 plot runs) experimental plot data paired with measures of vegetation, ground cover, and surface soil physical properties spanning point to hillslope scales. The experimental data were collected at three sloping sagebrush (Artemisia spp.) sites in the Great Basin, USA, each subjected to woodland encroachment and with conditions representative of intact wooded shrublands and 1–9 years following wildfire, prescribed fire, and/or tree cutting and shredding tree-removal treatments. The methodologies applied in data collection and the cross-scale experimental design uniquely provide scale-dependent, separate measures of interrill (rain splash and sheet flow processes, 0.5 m 2 plots) and concentrated overland-flow runoff and erosion rates ( ∼9 m 2 plots), along with collective rates for these same processes combined over the patch scale (13 m 2 plots). The dataset provides a valuable source for developing, assessing, and calibrating/validating runoff and erosion models applicable to diverse plant community dynamics with varying vegetation, ground cover, and surface soil conditions. The experimental data advance understanding and quantification of surface hydrologic and erosion processes for the research domain and potentially for other patchy-vegetated rangeland landscapes elsewhere. Lastly, the unique nature of repeated measures spanning numerous treatments and timescales delivers a valuable dataset for examining long-term landscape vegetation, soil, hydrology, and erosion responses to various management actions, land use, and natural disturbances. The dataset is available from the US Department of Agriculture National Agricultural Library at https://data.nal. usda.gov/search/type/dataset (last access: 7 May 2020) (doi: https://doi.org/10.15482/USDA.ADC/1504518 ; Pierson et al., 2019).
Effect of a crystallite size distribution on X‐ray diffraction line profiles and whole‐powder‐pattern fitting

A distribution of crystallite size reduces the width of a powder diffraction line profile, relative to that for a single crystallite, and lengthens its tails. It is shown that estimates of size from the integral breadth or Fourier methods differ from the arithmetic mean of the distribution by an amount which depends on its dispersion. It is also shown that the form of `size' line profiles for a unimodal distribution is generally not Lorentzian. A powder pattern can be simulated for a given distribution of sizes, if it is assumed that on average the crystallites have a regular shape, and this can then be compared with experimental data to give refined parameters defining the distribution. Unlike `traditional' methods of line-profile analysis, this entirely physical approach can be applied to powder patterns with severe overlap of reflections, as is demonstrated by using data for nanocrystalline ceria. The procedure is compared with alternative powder-pattern fitting methods, by using pseudo-Voigt and Pearson VII functions to model individual line profiles, and with transmission electron microscopy (TEM) data.
Phase Diagrams and Conductivity Behavior of Poly(ethylene oxide)-Molten Salt Rubbery Electrolytes

New alkali metal salts capable of forming ionic complexes with poly(ethylene oxide) (PEO) have been prepared from the amide CF 3 S0 2 NH(CH 2 ) 3 OCH 3 . Among these salts, the potassium salt KCF 3 -SO 2 N(CH 2 ) 3 OCH 3 (KMPSA), witch has both a low melting point (T m = 45°C) and a low T g (= -9°C), is miscible in all proportions with PEO at moderate temperatures. This allowed, for the first time, a study of the T g -composition and conductivity-composition relationships of PEO rubbery electrolytes from the semidilute regime to the molten salt
Solid Phase Organic Synthesis

Perkin 1 Abstracts: Solid Phase Organic Synthesis are a selection of significant papers published in the recent literature covering the broad area of Solid Phase Organic Synthesis (SPOS). The abstracts cover preparation of single compounds on solid support as well as combinatorial libraries. Advances in new linker design are also covered.
Measurement and Modeling of the CO2 Solubility in Poly(ethylene glycol) of Different Molecular Weights

The solubility of supercritical carbon dioxide (scCO2) in solid (298 K) and melted (323 K) poly(ethylene glycol) (PEG), in the pressure range (7 to 25) MPa, was measured using a magnetic suspension balance. The phase behavior of the CO2 + PEG system was modeled by using the Sanchez−Lacombe equation of state (EOS) and statistical associating fluid theory (SAFT). The results show a good solubility of CO2 in polymer and a good accuracy of the thermodynamic models in describing the phase equilibrium of the working system. The experimental data are also in good agreement with the solubility values previously described in the literature, obtained by employing different experimental techniques.
Hamiltonian replica exchange in GROMACS: a flexible implementation

A simple and general implementation of Hamiltonian replica exchange for the popular molecular dynamics software GROMACS is presented. In this implementation, arbitrarily different Hamiltonians can be used for the different replicas without incurring in any significant performance penalty. The implementation was validated on a simple toy model – alanine dipeptide in water – and applied to study the rearrangement of an RNA tetraloop, where it was used to compare recently proposed force-field corrections.
An Electrospun Poly(vinylidene fluoride) Nanofibrous Membrane and Its Battery Applications

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Atmosphere composition and N2O emissions in soils of contrasting textures fertilized with anhydrous ammonia

Nitrous oxide production and emission in agricultural soils are often influenced by soil physical properties and mineral N content. An experiment was initiated on a commercial farm located in the St. Lawrence Lowlands to measure the effects of recommended (150 kg N ha-1) and excessive (250 kg N ha-1) rates of anhydrous ammonia on atmospheric composition (O2, CO2, CH4 and N2O) and N2O emissions in soils of contrasting textures (sandy loam, clay loam and clay) cropped to corn. N2O emissions and soil temperature, water content and atmospheric composition were measured from post-harvest tillage to the first snowfall during the first year (2000), and from spring thaw to mid-July during the following 2 yr. Episodes of high N2O concentrations and surface emissions coincided with periods of high soil water content shortly following rainfall events when soil O2 concentrations were lowest. The convergence of indicators of restricted soil aeration at the time of highest N2O production suggested that denitrification .
Crystal structure and chemical composition of Li-, Fe-, and Mn-rich micas

Abstract The crystal chemistry of three Li-, Fe-, and Mn-rich trioctahedral micas has been characterized by single-crystal X-ray diffraction. The samples are from Hirukawa mine, Japan: (Si3.43Al0.57)(Al1.00 Fe0.38Mg0.01Mn0.17Li1.44)(Na0.05K0.95)O10F1.88(OH)0.12; from Mokrusha mine, Russia: (Si3.30Al0.70)(Al1.00Fe0.36 Mg0.01Mn0.31Li1.32)(Ca0.01Na0.04K0.94)O10F1.91(OH)0.09; and from Sawtooth Mountains, Boise County, Idaho, U.S.A. : (Si3.11Al0.89)(Al0.91Ti0.02Fe0.46Mg0.03Mn0.52Li1.06)(Na0.05K0.92Rb0.02)O10F1.89(OH)0.11. Our crystals belong to the 1M polytype with layer symmetry C121(1) and show M1 and M3 sites much larger in size than M2. Mean electron-count (m.e.c.) values are more variable for the M1 and M3 sites than for M2. With the exception of the sample from Sawtooth Mountains, all tetrahedral mean bond lengths appear to be smaller for T1 than for T11 site. When compared to the Li- and Fe-rich series, crystals show similar crystal-chemical trends, thus suggesting that the layer structure is affected in a similar way by Fe and Mn cations
Using Social Network Analysis (SNA) to Assess the Availability of Spatial Data and Data Sharing Mechanisms in Rwanda

This paper aims at analysing the extent to which spatial data are accessed and shared among stakeholders. It also uses Social Network Analysis to investigate institutional and individual behaviour in that process. Finally, it investigates the level of cooperation of all involved actors towards Spatial Data Infrastructure development. Results showed that public and private organizations have been individually engaged data collection and management. However, they are still using different standards and this has led to some disparities in terms of spatial data quality. Results also revealed the existing cooperation in data sharing that follow informal relationships through friendship or goodwill. In this case, organizations that use those data for public interest get them for free, while those use them for income generation pay access fees. At the end, spatial data providers and users suggested the establishment of a spatial data sharing policy that will harmonize procedures in spatial data collection and dissemination.
Boosting Human Capital in the Philippines through Conditional Cash Transfers

Human capital is the Philippines’ most important resource. By the late 2000s, remittances from skilled and semi-skilled Filipinos working abroad were increasingly vital for many families, even as the country became one of the preferred destinations for foreign enterprises looking for educated workers in countries where their business processes could be outsourced. There were concerns, however, that the Philippines was beginning to lose its human capital edge because of critical gaps in access to social services and in the quality of those services. The Philippines responded to this by adopting an ambitious national social agenda aimed at putting it on a more robust development path. This agenda included lengthening the secondary education cycle and creating a social health insurance program for all citizens, a population management program, and a conditional cash transfer program (King 2020). This delivery note focuses on the conditional cash transfer program. Called the Pantawid Pamilyang Pilipino Program, which roughly translates into “building bridges for Filipino families” (Schelzig 2015), the initiative, first implemented in 2007, was designed to assist the poor by directly providing them with money. Unlike conventional social assistance programs, however, the beneficiaries received the grants only if they fulfilled certain conditions. Those conditions include enrolling their children in school and ensuring that they maintain attendance rates of at least 85 percent, taking their children on regular clinic visits for basic health services (such as immunization and growth monitoring), and regularly attending sessions where the beneficiaries learned about topics such as family planning, good citizenship, and financial literacy (Kandpal et al. 2016). The cash transfers were made directly to households, after which they could spend the money as they saw fit (Orbeta Jr. and Paqueo 2016). Eligible households received between 500 pesos and 1,400 pesos (USD 11 – USD 32) per month, depending on the number of eligible children in the household (King 2020). The objective was not only to ease financial hardship but also to enable and motivate Filipino families to raise the educational and health status of their children (Orbeta Jr. and Paqueo 2016). The Pantawid Pamilyang Pilipino Program, or 4Ps, utilized the “whole of government” approach that, according to the World Bank’s Human Capital Project, can overcome challenges countries face in developing their human capital. The three elements of this approach are: continuity (sustaining effort across political cycles), coordination (ensuring that sectoral programs and agencies work together), and evidence (expanding and using the evidence base Boosting Human Capital in the Philippines through Conditional Cash Transfers DELIVERY NOTE