Miracle-dz/UniFAR-FTUs huggingface dataset:
Multivariate structure‐property relationships (MSPR) of pesticides

Vapour pressures, aqueous solubilities, n-octanol/water partition coefficients, molecular weights, and Henry's law constants for 64 pesticides were obtained from the literature and analysed by means of Principal Component Analysis (PCA). Classical PCA displays underline structure-property relationships. However, interpretation of PCA requires reference to the original data matrix and comparisons made between every point. To overcome this problem, a novel graphical approach, based on collections of maps encoding the chemical and structural information included in the original data set, was used to interpret the results. Multivariate analyses coupled to graphical tools were useful for interpreting physicochemical properties of pesticides in terms of multivariate structure-property relationships (MSPR).
Quantum Chemical Modeling of Ozone Addition to C60 Fullerene

1,2‐, 2,3‐ and 1,4‐addition of ozone to C60 have been studied. Comparison of enthalpies and activation barriers obtained with PBE/3z method for each route shows that 1,2‐addition is the most favorable energetically and runs without activation barrier. The initial step of interaction C60 with O3 is the molecular complex forming, which then converts to primary ozonide C60O3. The advantage of 1,2‐addition is caused with peculiarities of orbital structure of reactants and insignificant deformation of C60 cage.
Phosphorus forms in manure and compost and their release during simulated rainfall

The large accumulation of P in manure from animal feeding operations in localized areas has increased the potential for P export following land application. Impairment of freshwater quality by accelerated eutrophication has focused attention on manure management and the potential for P loss in runoff. Thus, we investigated the amounts and relative solubilities of P in manures and their composts using a modified Hedley fractionation and release of P during simulated rainfall (70 mm h -1 for 30 min) in laboratory columns (15-cm diameter). Twenty-four samples each of dairy manure, dairy manure compost, poultry manure, poultry manure compost, poultry litter, and swine manure were collected over 2 yr. Total P concentration ranged from 2600 to 40000 mg kg -1 , mostly as inorganic P (63 to 92%). The distribution of inorganic and organic P fractions depended on manure and compost type. Most of the inorganic P, 80%, was water extractable (2030 mg kg -1 ), while 55% was hydroxide extractable in swine slurry (16 620 mg kg -1 ) and 38% acid extractable in poultry manure (9320 mg kg -1 ). The dissolved inorganic P concentration in leachate from manure and compost (10 Mg ha -1 manure application rate) during a 30-min rainfall ranged from 34 (poultry litter) to 75 mg L -1 (poultry manure). The amount of P leached by five simulated rainfall events was significantly correlated to respective water extractable inorganic (r 2 = 0.98) or organic P (r 2 = 0.99) of each material. This suggests that water extractable P may be used to estimate the potential for land-applied manures or composts to enrich leachate and surface runoff P.
Hepatitis C Virus Pathophysiology and Diagnosis

Hepatitis C virus (HCV) is spherical enveloped RNA virus and belongs to Flaviviridae family , Parenteral exposure to the HCV is the most efficient means of transmission . Often Hepatitis C is diagnosed accidentally so, HCV diagnostic tests should be performed in all patients presenting with increased aminotransferase levels. The number of patients actually HCV RNA positive is estimated to be around 80 to 90% of all HCV-antibody positive persons the Genotype 4 is responsible for >90% of cases ,approximately 3% of the world’s population (roughly 170-200 million people) infected with hepatitis C virus with considerable regional variations.
Effect of Different Decontamination Methods on Microbiological Aspects, Bioactive Constituents and Antibacterial Activity of Turmeric (Curcuma longa Linn.) Powder

Turmeric (Curcuma longa Linn.) has long been widely used for food, food additives, and traditional medicine. This study was aimed to assess effects of different decontamination procedures of turmeric rhizomes on microbiological quality and bioactive constituents of aseptically prepared turmeric powder. In addition, antibacterial activity of the powder on skin and wound pathogens was performed. The tested rhizomes were decontaminated by different methods including soaking in 70% (v/v) ethanol for 15 min, boiling in water for 15 min, boiling in 5% (v/v) acetic acid for 15 min, steaming at 100oC for 15 min and autoclaving at 121oC and 15 psi for 15 min. There were no foreign materials detected among the tested samples. The moisture content of each analyzed powder was similar (6.1±0.4%; v/w). The microbial contamination of the turmeric samples prepared from the ethanol soaked rhizome, water boiled rhizome, acetic acid boiled rhizome, and autoclaved
Properties and Stability of Spray-Dried and Freeze-Dried Microcapsules Co-Encapsulated with Fish Oil, Phytosterol Esters, and Limonene

The objectives of this study were to investigate the properties and stability of microcapsules containing fish oil co-encapsulated with phytosterol ester and limonene, prepared by spray-drying and freeze-drying methods. Whey protein isolate and soluble corn fiber were used as wall materials in the encapsulation process. The properties of microcapsules, including structure, glass transition, volatile/non-volatiles retention, microencapsulation efficiency, oxidation stability, color measurement, and sensory profiles, were evaluated after drying and during a seven-day accelerated storage trial. The finding reveals that drying methods have an effect on the retention of volatile fraction and the physical structure of the wall matrix consisted of WPI and SCF, consequently influencing the storage stability of the powders. Significantly higher retention of volatile fraction (p < 0.05) and lower surface oil were found in the spray-dried samples, resulting in the higher microencapsulation efficiency. However, samples dehydrated by both methods have good redispersion properties, showing no statistical significance (p > 0.05). The oxidation of the encapsulated oils was comparable for both spray- and freeze-dried samples during the seven-day accelerated storage trial but the loss of limonene flavor was significantly higher in the freeze-dried samples (p < 0.05). Sensory evaluation indicated that the addition of limonene could mask the unpleasant fishy odor in the co-encapsulated microcapsules. Overall, freeze drying did not produce powders with superior properties and did not show better protection towards the core materials than spray drying.
Analysis of Diffusion and Adsorption of Volatile Organic Compounds in Zeolites by a Single Pellet Moment Technique

The diffusion and adsorption of two common volatile organic compounds, i.e., methanol and benzene, in different zeolite pellets were studied experimentally by using the single pellet moment technique. The experiments were conducted in a one-sided single pellet adsorption cell at different temperatures in the range between 303 and 343 K. The results showed that both volatile organic tracers were adsorbed reversibly onto all zeolite samples. The overall adsorption equilibrium constants of both volatile organic compounds decreased with increasing temperature. The adsorption of the tracers onto the zeolite samples were found to increase in the order of NaY > clinoptilolite > 4A. In the range between 303 and 343 K, the adsorption constants of benzene range from 10.51 to 5.52 for zeolite 4A, from 11.90 to 6.37 for clinoptilolite and from 20.32 to 9.82 for NaY. The adsorption constants of methanol range from 19.05 to 8.26 for zeolite 4A, from 38.40 to 9.12 for clinoptilolite and from 74.21 to 14.70 for NaY at temperatures between 303 and 333 K. The effective diffusivities for benzene varied from 2.20·10 -6 to 13.01·10 -6 m 2 /s, whereas for methanol, they varied from 9.80 ·10 -6 to 15.60 ·10 -6 m 2 /s at the temperatures studied.
A powder neutron diffraction study of the pressure-induced phase transitions within silver iodide

Powder neutron diffraction measurements of silver iodide are described for pressures up to 5.5 kbar. Three phases have been observed, and the so called intermediate phase which exists in the narrow pressure region from approximately 2.8 to approximately 3.8 kbar has been stabilized with no contamination from neighbouring phases. Isotopically enriched 107AgI allows the distribution of the ions over the four sites to be determined. The intermediate phase has the anti-litharge structure, with Ag+ in 2(a) sites at (0,0,0), (1/2,1/2,0) and I- in 2(c) sites at (0,1/2,z) and (1/2,0,-z). The transformations between this phase and the neighbouring zincblende and rocksalt phases can be described by redistribution of the smaller silver ions, while the iodine sublattice remains largely unchanged.
The thermal decomposition of 5-membered rings: a laser pyrolysis study

The mechanisms of pyrolysis of cyclopentadiene, furan, pyrrole and thiophene have been investigated using a combination of IR laser powered homogeneous pyrolysis, chemical and physical trapping of radical intermediates, and use of precursors specifically designed to generate selected radical intermediates. The results confirm the central role played by free radicals in the cases of cyclopentadiene and thiophene, and the dominant step of 1,2-H shifts in the cases of furan and pyrrole. The experimental results may be interpreted according to the high level ab initio calculations recently reported in the literature.
Evaluation of Gypsum and Calcium Oxalates in Deteriorated Mural Paintings by Quantitative FTIR Spectroscopy

This study dealt with the development of a procedure based on quantitative FTIR spectroscopy to determine the amount of some contaminants in wall paintings, mortars, and stone micro‐samples. As contaminants we selected gypsum, CaSO4 · 2H2O, and calcium oxalate monohydrate, CaC2O4 · H2O, among the most common polluting substances present in architectural porous materials. Calibration curves of absorbance versus analyte concentration were determined by adopting both the internal and external standard methods. As internal standard we used Prussian blue, Fe3[Fe(CN)6]4, that presents an unique infrared peak at 2094 cm− 1. The correlation coefficient for a linear fit was very good for every calibration, being in each case greater than 0.9900. Furthermore, the precision of the evaluation of gypsum and calcium oxalates varied in the range 8–15% and ca. 4% respectively. In order to verify the findings, some specimens, which came from real frescoes, were analysed both by DSC calorimetry and FTIR spectroscopy: we found a satisfactory match between the quantitative analyses performed by the two techniques. For the first time, the application of this method allowed the quantitative determination of the desulphatization power of the Ferroni‐Dini method—based on the ammonium carbonate and barium hydroxide technique—in the conservation of mural paintings. #Paper presented at the 5th IRUG Infrared and Raman User Group Meeting, The Getty Conservation Institute, Los Angeles, March 4–8, 2002.
Dehydration of light oil by pervaporation using poly(vinyl alcohol)–poly(acrylic acid-co-maleic acid) membranes

A new blended membrane was prepared and tested by pervaporation of light oil, a mixture of five alcohols plus water. The blended membrane was synthesized by blending poly(vinyl alcohol) and poly(acrylic acid-co-maleic acid) sodium salt in the presence of sulfuric acid to dope the reaction. We tested several membranes in order to choose the adequate composition to have the best permselectivity. The PVA(60)–PAA-co-maleic acid(40) membrane was selected as it was found to be highly selective. Sorption experiments were performed using binary and ternary water–alcohol solutions. The influence of temperature and feed composition on the selectivity and flux in pervaporation was investigated for two different binary mixtures (water/ethanol, water/isobutanol) and one ternary system (water/ethanol/isobutanol). This membrane presents good permselective properties, high water flux, and good selectivity and can even be used for high-water activities The performances of this new membrane were compared to those obtained with the PVA(90)–PAA(10) membrane synthesized recently: The fluxes observed for the water–ethanol separation were of the same order of magnitude but the selectivity was found to be much higher. © 2002 Wiley Periodicals, Inc. J Appl Polym Sci 86: 1709–1716, 2002
Precise δ13C analysis of dissolved inorganic carbon in natural waters using automated headspace sampling and continuous‐flow mass spectrometry.

A new method is presented for automated measurement of the δ13C of the dissolved inorganic carbon in natural waters, using a Finnigan GasBench‐II headspace sampler online with a Finnigan DELTAplusXL gas‐source isotope‐ratio mass spectrometer. This technique requires a small volume (30–500 mL), analyses are rapid (~80 samples/d), and little or no manual preparation is necessary. The flexibility offered by using sample loops of various sizes permits analyses of aliquots containing 2 to 50 µg C. Based on multiple replicate measurements over a 7‐week period, the overall precision of this technique is conservatively estimated to be better than ± 0.15‰ (1 sample standard deviation), which is similar to the precision of methods in current use. This precision can be improved upon (averaging ± 0.04‰, but generally better than ± 0.07‰) by chilling the sample during equilibration at a controlled temperature of 12.0 ± 0.5°C. Standardization is provided by tank CO2 (referenced to an array of international standards) and analyses are monitored against a stock solution of reagent NaHCO3, which remains isotopically stable in powder form. NaHCO3 can be analyzed with traditional acid‐digestion methods using dual‐inlet mass spectrometry, as well as in dissolved form on the GasBench‐II. Standard NaHCO3 stock solutions made to approximate dissolved inorganic carbon concentrations in water samples are isotopically stable over a period of a several weeks.
Characterization of silver-saturated Ge–Te chalcogenide thin films for nonvolatile random access memory

Programmable metallization cell structure with a device diameter of 2μm composed of Ag–Ge–Te chalcogenide films was prepared by a cosputtering technique at room temperature. The device with a 150nm thick Ag30(Ge0.3Te0.7)70 electrolyte switches at 0.2V from an “off” state resistance Roff close to 106Ω to an “on” resistance state Ron more than four orders of magnitude lower for this programming current. The switching characteristics were closely related with a diffusion of silver anode into silver-saturated GeTe electrolyte films.
Rapid screening of arsenic species in urine from exposed human by inductively coupled plasma mass spectrometry with germanium as internal standard

In the present work, internal standardization based on species-unspecific isotope dilution analysis technique is proposed in order to overcome the matrix effects and signal drift originated in the speciation of As in urine by HPLC-ICP-MS. To this end, 72Ge has been selected as a pseudo-isotope of As. The resulting mass flow chromatogram of the element allows the calculation of the corrected overall species concentrations without requiring any methodological calibration, providing high-throughput sample processing. The validation was carried out by analyzing a blank human urine fortified at three concentration levels and an unspiked human urine sample containing different species of arsenic. In all cases, recoveries ranging from 90 to 115% and RSD below 10% were attained with this approach. Furthermore, the proposed method provided results in excellent agreement with those obtained using standard additions and internal standard calibration, allowing a fast way to assess human exposure to arsenic species.
An enantioselective central-axial-central chiral element transfer process leading to a concise synthesis of (+)-sterpurene: Intramolecular Diels-Alder reactions of vinylallene sulfoxides

The intramolecular Diels-Alder (IMDA) reaction of vinylallene sulfoxide 19 as the diene component occurs in a rapid and stereoselective manner at room temperature to give tricyclic 20 in good yield. Sulfoxide 19 cyclizes {approximately} 140 times faster than the corresponding hydrocarbon 15a. It was also shown that gem-dimethyl substitution on the tether linking the vinylallene and vinyl group accelerates the rate of cyclization by only a factor of {approximately} 2.6. Treatment of enantiomerically enriched diene propargyl alcohol 6 with benzenesulfenyl chloride gave vinyallene sulfoxide 4 which cyclized in a highly enantio- and diastereoselective fashion to afford optically active tricyclic sulfoxide 5. Sulfoxide 5 was converted in two steps to the novel sesquiterpene fungal metabolite (+)-sterpurene, thus establishing its absolute configuration. By use of 2D NMR techniques, most of the proton and carbon signals in the {sup 1}H and {sup 13}C NMR spectra of sterpurene (8) and the precursor diene 33 were assigned.
Fractal dimensions of aggregates determined from steady-state size distributions

Aggregates formed by Brownian motion, shear coagulation, and differential sedimentation have fractal geometries. In order to model coagulation of fractal aggregates, we have derived a set of collision functions containing a fractal dimension for use in a general coagulation equation. These collision functions predict greater collision frequencies than models based on aggregates with Euclidean properties. Assuming only one mechanism of aggregate formation is dominant for a range of particle sizes, we also incorporated a fractal dimension in a dimensional analysis of steady-state particle-size distributions
A membrane-associated FRET sensor for detection of apoptosis

A membrane associated caspase sensor based on Förster Resonance Energy Transfer (FRET) between enhanced cyan fluorescent protein (Mem-ECFP) and yellow fluorescent protein (EYFP) is reported. Upon apoptosis a caspase sensitive amino acid peptide linker (DEVD) between these proteins is cleaved, and pronounced changes of fluorescence spectra and lifetimes are observed. Membrane selective detection of fluorescent proteins in cultivated HeLa cervix carcinoma cells is achieved by total internal reflection fluorescence microscopy (TIRFM) with high sensitivity and resolution.
Effect of nitric acid digestion on organic materials and silica in rice husk

Studies on the digestion of rice husk by HNO 3 at 65 °C over 2–12 h have been carried out. Changes in the physical characteristics and morphology of rice husk due to the degradative effect of nitric acid were studied by using thermogravimetric analysis and scanning electron microscopy. It was observed that the residue obtained after 12 h digestion is a mixture of loose cellulose fibres and fragments of a cellulose–silica composite consisting mainly of cellulose (ca. 24%) and silica (ca. 76%), respectively.
Transported Entropies and Conventional Eastman Entropies of the Transfer of Some Univalent Ions in Aqueous Solutions at 25°C

Absolute ionic transported entropies, conventional ionic Eastman entropies of transfer, and conventional ionic heats of transfer, using the same convention (S°H+≡0) as that adopted in assigning conventional standard ionic entropies, have been recalculated for ten univalent ions from the most accurate data now available on the initial thermoelectric powers and the Soret coefficients.
CdS thin films prepared by RF magnetron sputtering in Ar atmosphere

CdS thin films were prepared using rf planar magnetron sputtering in Ar atmosphere. Different deposition temperatures between 150 and 250°C and different rf powers between 30 and 130 W were used. The films had hexagonal structure with crystallites oriented in the (100) direction. The increase of deposition temperature caused an increase in the crystallite size (from 380 to 450 A) and a decrease in the resistivity (from 3.87 to 0.95 Q cm). The increase in the rf power (from 30 to 130W) caused a decrease in the grain size (from 480 to 320 A) and an increase in the resistivity (from 0.51 to 2.05 Q cm) above 70 W. The average optical transmission in the visible region of the spectrum ranged between 71 and 86%. The quality of the films as window layers for solar cell applications was investigated.
Synthesis and Associating Properties of Poly(ethoxyethyl glycidyl ether)/Poly(propylene oxide) Triblock Copolymers

A number of ABA and BAB triblock copolymers of ethoxyethyl glycidyl ether (EEGE) and propylene oxide (PO) were prepared by sequential anionic polymerization. The copolymers were characterized by nuclear magnetic resonance and gel permeation chromatography. The total number-average molecular weights were in the range 1000−9000, whereas the degrees of polymerization of the PPO and PEEGE blocks varied from 2 to 34 and from 3 to 17, respectively. The copolymers were comprised of blocks with different lower critical solution temperatures (LCSTs) in aqueous media. Their self-association in aqueous environment was studied by cloud point (CP) measurements, dye solubilization, light scattering, 1H nuclear magnetic resonance, and scanning electron microscopy. Although the behavior of the copolymers was found to depend on their architecture, the PO/EEGE ratio, and the degrees of polymerization of the different blocks, the role of the PEEGE blocks was decisive: it is PEEGE that determines the LCST properties of the .
Collection and processing of X‐ray diffraction data from protein crystals at high pressure

Apparatus for collecting X-ray diffraction data from protein crystals at pressures up to 0.2 GPa is described. The modified techniques required for crystal mounting, determination of crystal orientation in the beryllium pressure cell, and centering in the X-ray beam are described. Special attention is required for intensity absorption corrections due to the marked attenuation (90%) of the beam. Data have been collected from tetragonal hen egg white lysozyme crystals at 1000 atm to 2.0 A nominal resolution using Cu Kα radiation (1 atm = 1.01325 × 105 Pa). The crystals, crystallized in 0.86 M NaCl, require 1.4 M NaCl in the stabilizing solution to prevent cracking at several hundred atmospheres and higher. The crystals show no measurable hysteresis when cycled through several 1 to 1000 atm transitions. Altered intensities relaxed to their new value within 1 min on pressurization, but required about 90 rain to recover their starting values on pressure release. The unit-cell volume decreases 1.1% at 1000 atm.
Calcium Sulphate versus Lime as Fertilizer Filler: Effects on Ammonium and Nitrate Uptake by Perennial Ryegrass

Abstract The recovery of 15N‐labelled nitrogen (N) by perennial ryegrass can be significantly increased by mixing gypsum (CaSO4 · 2H2O) into soil rooting medium at rates equivalent to 0.7 t ha−1. Similar improvements in fertilizer N efficiency might be achieved, at less cost and more conveniently, by applying smaller amounts of CaSO4 anhydrite more strategically to fertilizer microsites as a fertilizer filler or diluting agent, in calcium ammonium nitrate (CAN), in place of CaCO3. With this in mind, two complementary pot experiments were conducted under simulated spring conditions in a controlled environment chamber. Use of CaSO4 as diluting agent, in place of CaCO3, appreciably enhanced (>30%) the uptake of labeled N by perennial ryegrass plants within the second week of regrowth, but thereafter, because losses of 15N‐labeled NO3 −‐N from pots by denitrification or leaching had been minimal, plants in both treatments eventually recovered equal amounts of this N form from the soil.