Miracle-dz/UniFAR-FTUs huggingface dataset:
A Bis‐azo Dye as a Chromogenic Reagent for Determining Traces of Copper in Foodstuffs, Blood Sera and Body Tissues.

A newly synthesized bis-azo dye, 2,6-bis(l-hydroxy-2-naphthylazo)pyridine has been found to be a very sensitive and highly selective reagent for determining copper. Beer's law is followed upto 1.6 ppm with an optimum concentration range of 0.25-1.0 ppm of Cu II . Sandell's sensitivity was calculated to be 0.0012 μg cm -2 with molar absorptivity of 5.2 x 10 4 dm mol -1 cm -1 at 570 nm. Copper has been determined with the reagent in milk, food-grains, tealeaves, human blood sera and body tissues.
Spatial outlier detection in the PM10 monitoring network of Normandy (France)

Abstract We consider hourly PM 10 measurements from 22 monitoring stations located in Basse–Normandie and Haute–Normandie regions (France) and also in the neighboring regions. All considered monitoring stations are either urban background stations or rural ones. The paper focuses on the statistical detection of outliers of the hourly PM 10 concentrations from a spatial point of view. The general strategy uses a jackknife type approach and is based on the comparison of the actual measurement with some robust spatial prediction. Two spatial predictions are considered: the first one is based on the median of the concentrations of the closest neighboring stations which directly consider weighted concentrations while the second one is based on kriging increments, instead of more traditional pseudo–innovations. The two methods are applied to the PM 10 monitoring network in Normandy and are fully implemented by Air Normand (the official association for air quality monitoring in Haute–Normandie) in the Measurements Quality Control process. Some numerical results are provided on recent data from January 1, 2013 to May 31, 2013 to illustrate and compare the two methods.
The Molecular Ecology Analysis of Microbial Communities in Waste Water–based Mud

The molecular ecology analysis of microorganisms is important for the development of biological treatment of waste water–based mud. The bacterial 16S rRNA gene clone library was constructed to detect the community diversity in waste drilling fluid in this study. The phylogenetic analysis indicated that most of clones were clustered in β, γ-proteobacteria with the phylotypes belonging to γ-proteobacteria accounting for 78.6% of the clone library. Halomonas sp. and Chromohalobacter sp. as moderately halophilic bacteria were the main bacteria in waste water–based mud, accounting for 47.8% of the total of clones. This study provides the certainty of chance of the improvement of biological treatment by the selection of dominant strain.
Radical Polymerization Kinetics in Systems with Transfer Reactions Studied by Pulsed-Laser-Polymerization and Online EPR-Detection

The SP-PLP-EPR technique has been developed for very detailed kinetic investigations into radical polymerization. The method which combines single-pulse-pulsed-laser-polymerization (SP-PLP) with electron paramagnetic resonance spectroscopy (EPR) allows for direct online monitoring of radical concentration with a time-resolution of is after applying an intense laser SP. Polymerizations have been carried out at ambient pressure within a broad temperature range in bulk and in solutions, including water and ionic liquids as solvents. SP-PLP-EPR provides access to the highly complex diffusion-controlled termination kinetics of radicals as a function of chain-length during polymerization. A unique feature of the method is that different types of radicals may be followed independently. Kinetic fitting of measured concentration vs. time traces via PREDICI® simulation yields reliable rate coefficients. Monitoring of midchain radicals formed via backbiting of chain-end radicals in acrylic acid and acrylate polymerizations allows for studying intramolecular transfer and individual termination steps of both species. Tracing of propagating and of intermediate radicals during reversible addition fragmentation transfer (RAFT) polymerization provides access to RAFT addition, fragmentation and to termination reactions. By directly measuring the lifetime of the intermediate radical during dithiobenzoate-mediated acrylate polymerization, a reliable fragementation rate coefficient has been determined which value excludes the so-called slow-fragementation from explaining rate retardation. SP-PLP-EPR in the presence of copper(II)-complexes is suitable for measuring deactivation rate coefficients during atom transfer radical polymerization (ATRP). A physically based description of chain-length-dependent termination has been developed via SP-PLP-EPR experiments on methacrylate and acrylate monomers. The termination rate coefficient of macroradicals of identical degree of polymerization is adequately represented via a composite model. The decay of termination rate coefficient with increasing chain length is described by power-laws with higher and lower (negative) exponent values for chain-lengths below and above a crossover chain-length of about 50 monomer units. Termination in both regimes proceeds against the friction of monomer and solvent. Hence the absolute value and the temperature dependence of the termination reaction are determined by the fluidity of the monomer-solvent mixtures. Rate coefficients for transfer of chain-end radicals to form midchain radicals (backbiting) and for monomer addition to midchain radicals have been measured for aqueous-phase polymerization of non-ionized and fully ionized acrylic acid. These data are important for modeling of industrially relevant polymerization processes.
Modification of the Gewald reaction for the synthesis of 3-amino-2-(1H-1,2,3-benzotriazol-1-yl) substituted benzofurans, benzothiophenes and 1H-indoles

Treatment of 1-chloromethylbenzotriazole (4) with salicylonitrile (5a), thiosalicylonitrile (5b), ethyl N-(2-cyanophenyl)carbamate (5c), and N-(2-cyanophenyl)methane-sulfonamide (5d) provided the corresponding intermediates 3. Cyclization of compounds 3a-3c with LDA gave 2- (1H-benzo(d)(1,2,3)triazol-1-yl)benzofuran-3-amine (2a), 2-(1H-benzo(d)(1,2,3)triazol-1- yl)benzo(b)thiophen-3-amine (2b), and ethyl 3-amino-2-(1H-benzo(d)(1,2,3)triazol-1-yl)-1H- indole-1-carboxylate (2c), respectively. Attempts to accomplish elimination of the benzotriazole nitrogen under both thermal and photolytic conditions failed.
Flow Loop Study of NaCl Concentration Effect on Erosion, Corrosion, and Erosion-Corrosion of Carbon Steel in CO2-Saturated Systems

Abstract Erosion-corrosion deterioration of carbon steel in carbon dioxide (CO2)-saturated systems with sand is a problem in the oil and gas industry because the combined effects of erosion and corrosion can reduce the protection provided by iron-carbonate scale formation or inhibitors. Oil and gas production can be accompanied by the formation water (typically chloride containing brine). Some effects of chloride concentration on corrosion are not widely known, and this can result in misleading conclusions. The goal of this paper was to contribute to a better understanding of the effects of chloride concentration in CO2 corrosion. Previous studies reported in the literature and experimental and theoretical studies conducted in the present work have shown that increasing the sodium chloride (NaCl) concentration in solution has three important effects on corrosion results. First, standard pH meter readings in high NaCl concentration solutions require corrections. Second, increasing the NaCl concentration de.
An Exploratory Approach to Generate Ground Truths of NeuralFiber Bundles

Diffusion magnetic resonance imaging (dMRI) utilizes the propensity of water molecules to diffuse anisotropically along coherent bundles of myelinated nerve fibers, which enables characterization of microstructural tissue changes in vivo. Using tractography coupled with quantitative measures of diffusion, it is possible to reconstruct fiber trajectories throughout the brain and delineate specific white matter fiber tracts that can be further analyzed for research or clinical purposes, including identification of basic mechanisms underlying alterations in neurological conditions. However, the specificity of measurements obtained from the use of tractography is limited due to inferences about how to model diffusion and resolve complex configurations such as curving or crossing fiber populations in individual image voxels. There exists therefore a need to provide a solution for ground truth generation of neural fiber bundles in order to overcome the overarching challenge of validating measurements obtained using diffusion-weighted magnetic resonance imaging techniques. In the present work, an exploratory approach to the issue of validation is described for the purpose of generating realistic ground truths of neural fiber bundles. The aim is to evaluate the feasibility of using synthetic diffusion-weighted datasets as training data for supervised machine learning and to investigate the possibility of constructing viable maps of local neural connections based on models of complex fiber configurations using different types of biophysical compartment models. The method involves the use of Fiberfox, a recently proposed open-source framework for simulating diffusion data from ground truths, an algorithm capable of reducing the number of false-positive fibers in global structural networks through a process entitled linear fascicle evaluation (LiFE), and spherical-deconvolution informed filtering of tractograms (SIFT) for improving the fit between streamline reconstructions and diffusion-weighted images. The results support the argument that collections of single-voxel fiber configurations in Fiberfox are unfit for training datasets. It is shown that the LiFE algorithm does not adequately characterize structural networks in setups involving crossing and curving fiber systems based on stochastic streamline tractography and no statistical evidence is found in favor of using the SIFT method for deterministic tractograms.
Laboratory and field studies of colloidal iron oxide dissolution as mediated by phagotrophy and photolysis

In a previous work, we have employed colloidal ferrihydrite impregnated with an inert radiotracer to probe the mechanistics of iron redox cycling in seawater via phagotrophic and photochemical processes. This paper reports further studies using the inert tracer technique, directed towards obtaining a more quantitative sense of the importance of phagotrophy relative to photolysis as a pathway for the production of bioavailable iron in oxygenated seawater. Our results indicate a maximal (i.e., near‐surface at noon) rate of 12% per day for the photochemically‐mediated dissolution of colloidal ferrihydrite. Protozoan‐mediated dissolution of the same iron oxide phase proceeds at a rate ranging from 1–6% per day, depending on grazing turnover rates. Thus, while photolysis should dominate the redox cycling of refractory iron solids in near‐surface waters under bright daytime conditions, phagotrophy is likely to be a more important process overall when the entire euphotic zone is considered on a time‐averaged basis.
Classification à très large échelle d'images satellites à très haute résolution spatiale par réseaux de neurones convolutifs

Les algorithmes de classification constituent un outil essentiel pour le calcul de cartes d'occupation des sols. Les récents progrès en apprentissage automatique ont montré les très grandes performances des réseaux de neurones convolutifs pour de nombreuses applications, y compris la classification d'images aériennes et satellites. Ce travail établit une stratégie quant à l'utilisation d'un réseau de neurone convolutif pour la classification d'images satellites à très haute résolution spatiale, couvrant de très larges régions géographiques, avec pour perspective future le calcul de cartes d'occupation des sols à l'échelle d'un pays.
HPLC ANALYSIS OF PHENOLIC ACIDS IN MELISSA OFFICINALIS

A simple and effective HPLC assay for determination of the main phenolic acids (rosmarinic, caffeic, protocatechuic) that were isolated from medicinal plant Melissa officinalis has been developed. The main goal of this work was to test and evaluate the liquid extraction procedure for plant samples. As the effective extraction media, mixtures of methanol-water and methanol-water (pH 2.5) were chosen. The following extraction conditions were used: time of extraction step 10 minutes, 3 extraction steps, volume of extraction mixture 10 mL, temperature 25°C. The extraction recoveries were: rosmarinic acid 100.7%, caffeic acid 99.9%, protocatechuic acid 96.0%. Yields of phenolic acids extracted from Melissa officinalis grown in Slovakia were: rosmarinic acid 17.03 mg/g (RSD=1.87%), caffeic acid 1.99 mg/g (RSD=3.65%), and protocatechuic acid 0.041 mg/g (RSD=5.75%).
Orbital angular momentum in triatomic molecules: II. Vibrational and K-type rotational structure, and intensity factors in the A 2 A 1-X 2 B 1 transitions of NH2 and H2O+

The vibrational and K-type rotational levels of the [Xtilde] 2 B 1 and A 2 A 1 states of NH2 and H2O+ have been fitted by least squares to give sets of Born-Oppenheimer potential curves for the combining electronic states. The model used allows a simultaneous fit to all the observed vibronic levels for each of the two molecules, using a large amplitude formalism and making no approximations other than to neglect Fermi (anharmonic) resonance effects. An accurate description of the effects of orbital angular momentum on the level positions in the two molecules has been obtained, and relative transition moments have been calculated for the vibronic bands of the A 2 A 1-[Xtilde] 2 B 1 transitions. For NH2 the relative transition moments permit the calculation of the emission lifetimes (with the absolute value of the electronic transition moment taken from the ab initio calculations of Peyerimhoff and Buenker); the calculated lifetimes are found to agree very well with the experimental values of Halpern et al.
The Antisymmetric Gap and the Total Width of the Valence Band of Binary Compound Crystals

Soft X-ray emission, X-ray photoemission, and ultraviolet photoemission measurements of binary compounds show an antisymmetric gap within the valence band. The ratio of this antisymmetric gap to the total width of the valence band is shown to be a simple function of the Phillips-van Vechten ionicity parameter of the compound. This relation is valid as well for tetrahedrally as for octahedrally coordinated compounds and for such elemental compounds (Se, Te) which contain two kinds of bonds. The relation is useful to determine the ionicity parameter of a compound and to test empirical band structure calculations which are fitted t o optical transition energies. Furthermore, also a relation for the estimation of the total valence band width in terms of the Fermi energy and the Penn gap is given. Rontgenemissions-, Rontgenphotoemissions- und Ultraviolett-Photoemissionsmessungen zeigen ein antisymmctrisches Gap im Valenzband binarer Verbindungen. Es wird gezeigt, das das Verhaltnis dieses antisymmetrischen Gap zur Gesamtvalenzbandbreite eine einfache Funktion des Ionizitatsparameters von Phillips und van Vechten ist. Diese Beziehung gilt sowohl fur tetraedrisch als auch fur oktaedrisch koordinierte Verbindungen und fur solche Elementverbindungen (Se, Te), die zwei Arten von Bindungen enthalten. Die Beziehung kann fur die Bestimmung des Ionizitatsparameters einer Verbindung sowie fur die Uberprufung empirischer Bandstrukturberechnungen, die an optische Ubergangsenergien angepast sind, verwendet werden. Weiterhin wird eine Beziehung fur die Abschatzung der Gesamtbreite des Valenxbandes aus der Fermienergie und dem Penn-Gap angegeben.
Synthesis and Spectroscopic Characterization of Biologically Active Triarylantimony(V) Carboxylates Containing Germanium

A new series of bimetallic (Ge and Sb) compounds (1-7) was synthesized and characterized by elemental analyses, FT-IR, multinuclear NMR (1H, 13C) spectroscopy and mass spectrometry. These techniques not only confirmed the formation of the compounds, but also revealed their trigonal bipyramidal geometry around antimony(V). Selected compounds were screened against different pathogens and showed promising antibacterial and antifungal activities.
Synthesis, Characterization and Biological Activity of Schiff Base Complexes Derived from Sulfadiazine

The new coordination complexes of Co(II), Ni(II) and Cu(II) have been synthesized from Schiff base derived from sulfadiazine and 3-ethoxysalicylaldehyde. The nature of bonding and the structural features of the Schiff base and its complexes have been deduced from elemental analysis, molar conductance, magnetic susceptibility measurements, IR, IH NMR, UV-Vis and fluorescence spectral studies. The spectral data of the complexes have revealed bidentate complexing nature of the Schiff base through phenolic oxygen and azomethine nitrogen atoms. These Schiff base and metal complexes were screened for their antimicrobial activity. The complexes exhibit enhanced antimicrobial activity compared to uncomplexed Schiff base
SODIUM CHLORIDE PRIMING IMPROVES SALINITY RESPONSE OF TOMATO AT SEEDLING STAGE

We aimed to investigate whether sodium chloride seed priming and irrigation at seedling stage enhance response of 5-leaf stage tomato plants (Lycopersium esculentum Mill.) to high salt stress. Three experimental groups were as; non-primed seeds, seeds primed with 0.05M sodium chloride (NaCl), and seeds primed and irrigated with 0.05M NaCl starting from sowing to salt stress application. Sodium chloride solutions (0.1M, 0.2M, 0.4M, and 0.6M) were added to cups under pots in every 2 days for 10 days to treatment groups. Control groups were irrigated with distilled water at the same time intervals. At least two experimental setups contained at least four plants, and two samplings of leaf and root tissues were performed for analysis of each plant to evaluate changes in pigment and proline contents, lipid peroxidation and electrolyte leakage levels, and ascorbate peroxidase and catalase activity. Priming reduced mean germination time, and increased final germination percentage together with energy of germination. Increased root and hypocotyl lengths as well as increases in fresh weights supported enhanced seedling vigor. Considering growth and stress parameters such as chlorophyll content, chlorophyll to carotenoid ratios, and lipid peroxidation and electrolyte leakage were less affected in primed plants. Moreover, improvement of the accumulation of osmoregulating defense molecules, such as proline and anthocyanin, and of the inductions of the antioxidative enzyme system points out to higher adaptive response of these plants against deleterious effects of salt.
Carbon Isotope Analysis to Evaluate Nanoscale Fe(O) Treatment at a Chlorohydrocarbon Contaminated Site

Remediation of groundwater contaminated by chlorinated hydrocarbons via in situ technologies such as direct injection of nanoscale zero valent iron (ZVI, Fe(O)) particles is increasingly common. However, assessing target compound degradation by abiotic processes is difficult because (1) the injection may displace the contaminant plume so that concentration measurements alone are often inconclusive and (2) biodegradation may also occur, making it challenging to identify and evaluate the abiotic degradation component. In this study, trichloroethylene (TCE) and 1,1,1‐trichloroethane (1,1,1‐TCA) were treated in a highly heterogeneous hydrogeologic setting. The purpose of this study was to evaluate the potential for compound‐specific stable isotope analysis (CSIA) to monitor the effectiveness of ZVI injection by assessing TCE and 1,1,1‐TCA degradation. Prior to ZVI injection, carbon isotope measurements demonstrated biodegradation of TCE by native microorganisms. This in situ biodegradation was quantified by measuring the enrichment of 13C in TCE samples downstream of the suspected source. When ZVI was injected through only two injection wells, no changes in TCE and 1,1,1‐TCA isotope signatures were detected compared to preinjection values. In contrast, when ZVI was injected through 11 wells covering a greater portion of the contaminated area, 5 out of 10 monitoring wells showed further enrichment of 13C in either TCE or 1,1,1‐TCA, indicating additional target compound transformation. The abiotic nature of this TCE transformation was confirmed through temporal trends in carbon isotope values of the putative transformation products cis‐dichloroethylene (cis‐DCE), ethene and ethane. This demonstrates the usefulness of CSIA in distinguishing abiotic vs. biotic transformation in the field.
Determination of haloacetic acids in water by liquidchromatography-electrospray ionization-mass spectrometry using volatileion-pairing reagents

A method for the determination of nine haloacetic acids (HAAs) in drinking water was developed using liquid chromatography-electrospray ionization-mass spectrometry (LC-ESI-MS) employing volatile ion-pairing reagents. The separation and sensitivity of all the compounds were optimized using three volatile amines (di-n-butylamine, N,N-dimethyl-n-butylamine and tri-n-butylamine) and optimized conditions were obtained with 5 mmol l−1 dibutylamine (DBA). The sample preparation of this method was very simple involving filtration of the sample and the addition of 100 mmol l−1 DBA. With DBA as ion-pairing reagent and propan-2-ol as mobile phase modifier, a water sample spiked with 0.1–100 ng ml−1 of nine HAAs could be determined by LC-ESI-MS using time-scheduled selected ion monitoring. The correlation coefficients for all target analytes were higher than 0.999. The detection limits ranged from 24 to 118 pg ml−1. The repeatability and reproducibility were in the range 1.5–9.1% and 5.9–12.4%, respectively.
PHYSICAL AND BARRIER PROPERTIES OF DEVELOPED BILAYER PROTEIN FILMS

The effects of three bilayer–forming methods (liquid protein spread on dry film, heat pressing dry films, and solvent laminating dry films) on physical and barrier properties were investigated. These bilayer films were generated using soy protein isolate, wheat gluten protein, and corn zein protein. Bilayer films were evaluated for enhanced properties (tensile strength, percent elongation, water vapor, and oxygen permeability) over single layer films. Using X–ray crystallography, these films showed no changes in degree of crystallinity. Depending upon film type in this study, protein bilayer films exhibited reduced, similar, and enhanced properties. Hydration properties, solvent and protein interactions, film thickness, surface properties, or heat and pH differences influenced the formation of these films. Water vapor permeability for these films ranged from 1.3  10  9 g m –1 s –1 Pa –1 for soy sprayed on corn film to 3.5  10  9 g m –1 s –1 Pa –1 for solvent laminating wheat and soy films. Oxygen permeability ranged from 2.67  10 –17 moles m m –2 s –1 Pa –1 for spraying soy on corn films to 8.81  10 –19 moles m m –2 s –1 Pa –1 for pouring soy on wheat film. Tensile strength ranged from 1.57 MPa for spraying corn on wheat films to 9.10 MPa for heat pressing wheat and corn films. Elongation ranged from 5.36% for pouring soy on corn films to 204.12% for pouring soy on wheat films. Bilayer films appear to exhibit reduced tensile strength, similar oxygen permeability, enhanced percent elongation, and greatly increased water vapor permeability.