Miracle-dz/UniFAR-FTUs huggingface dataset:
Antioxidant condensed tannins from Machilus pauhoi leaves

The acetone-water (1:1, v/v) was more effective solvent for extracting total phenolics and extractable condensed tannins from Machilus pauhoi leaves than methanol, ethanol, acetone, water, methanol-water (1:1, v/v), and ethanol-water (1:1, v/v). The matrix-assisted laser desorption/ionization time-of-flight mass spectrometry (MALDI-TOF MS) analysis revealed that catechin/epicatechin was the basic units occurring in M. pauhoi leaf condensed tannins, and A-type and B-type linkages were most common among the structural units of polymers. Thiol degradation with cysteamine indicated that the polymer was constituted of (+)-catechin and (-)-epicatechin as the terminal units and (-)-epicatechin as the extension units. The mean degree of polymerization (mDP) of the condensed tannins was 6.96. The condensed tannins from M. pauhoi leaves had more effective 2,2-diphenyl-1-picrylhydrazyl (DPPH) and diammonium salt (ABTS) free radicals scavenging abilities than the ascorbic acid and butylated hydroxyanisole (BHA), and may be considered as a new source of natural antioxidants for food and nutraceutical products. Key words: Machilus pauhoi, condensed tannins, matrix-assisted laser desorption/ionization time-of-flight mass spectrometry, reversed phase high performance liquid chromatography, antioxidant activity.
New aspects in preparative and analytical continuous free‐flow cell electrophoresis

The complexity of the regulatory mechanisms in biological systems has become increasingly apparent. This has stimulated a demand for efficient physical separation methods of cells to enable investigation of functionally homogeneous cell populations. Ideally the separation according to physical parameters should also be a separation according to functional characteristics of the cells. It has long been known that there is a close association between cell function and membrane specificity. Thus separation according to specific membrane properties as reflected, for example, in changes in cell surface charge is likely to offer a more promising approach than separation on the basis of volume or density, as in the classical centrifugation techniques. Changes in the surface charge of cells or membranes in most cases reflects processes of differentiation or transformation or effects resulting from the influence of stimulating factors. This type of change in surface charge, which is associated with functional changes of cells or membranes, can be recognized and used in electrophoretic separation techniques. This has been known effectively for twenty years, which makes it all the more surprising that electrophoretic cell separation methods have not been more widely applied.
COSMO-RS and UNIFAC in Prediction of Micelle/Water Partition Coefficients

Partitioning of active agents between polar and nonpolar phases has a key role in the early stage of drug and drug-carrier design in the pharmaceuticals industry, as well as for separation of products in biosynthesis. In the present paper, the group-contribution Universal Quasi-Chemical Functional-Group Activity Coefficient (UNIFAC) and the a priori Conductor-like Screening Model for Real Solvents (COSMO-RS) models are applied to predict micelle/water partition coefficients. The models allow predictions based only on the molecular structure. The practical implementation of the models is examined by studying several homologous series of organic solutes in aqueous solutions of non-ionic (polyethoxy alcohols) and ionic surfactants (sodium dodecyl sulfate (SDS)). Good quantitative agreement with experimental data from the literature has been achieved. Factors that seem to be important in the calculation and to influence the prediction results are discussed. Among these are interfacial contribution and conform.
Hydrogen induced passivation of Si interfaces by Al2O3 films and SiO2/Al2O3 stacks

The role of hydrogen in Si surface passivation is experimentally identified for Al2O3 (capping) films synthesized by atomic layer deposition. By using stacks of SiO2 and deuterated Al2O3, we demonstrate that hydrogen is transported from Al2O3 to the underlying SiO2 already at relatively low annealing temperatures of 400 °C. This leads to a high level of chemical passivation of the interface. Moreover, the thermal stability of the passivation up to 800 °C was significantly improved by applying a thin Al2O3 capping film on the SiO2. The hydrogen released from the Al2O3 film favorably influences the passivation of Si interface defects.
Fabrication of silica/polythiophene core/shell nanospheres and their electrorheological fluid application

Silica/polythiophene (PT) core/shell nanospheres were fabricated by seeded polymerization and applied as a dispersing agent for ER fluids. For 30 vol% of silica/PT core/shell nanospheres, the maximum yield stress (3.9 kPa) remarkably increased more than 50 times compared to zero electric field strength.
Efficient Monte Carlo sampling for long molecular chains using local moves, tested on a solvated lipid bilayer

An improved acceptance criterion for local move Monte Carlo method (in which trial steps change only seven consecutive torsion angles of a polymer) is introduced. In contrast to previous methods, not all possible loop closures are considered, but only the most structurally conservative one. By filtering such moves with the “reverse proximity criterion” introduced here, detailed balance is satisfied. Furthermore, the new method is ergodic, and is shown to be significantly more efficient than previous methods when applied to a fully solvated hydrocarbon chain with bulky sidechains as well as a fully solvated lipid bilayer.
Impact of Residual Dipolar Couplings on the Accuracy of NMR Structures Determined from a Minimal Number of NOE Restraints

NMR protein structure determination chiefly relies on interproton distance restraints derived from NOE measurements. As the molecular weight increases so the line widths become larger. This can be partially alleviated by perdeuteration, 1 albeit at the price of eliminating numerous observable NOEs. Thus, there has been considerable interest in attempting to determine global folds on the basis of minimal numbers of NOEs involving backbone NH, methyl, and aromatic protons. 2 These attempts have been only partially successful: the attainable accuracy is rather low, typically ranging from 2.5 to more tha n 7 Å for the backbone depending on topology. 1,2 It has recently been demonstrated that residual dipolar couplings (which provide direct long-range angular orientational information 3 and are typically measured in a liquid crystalline medium of bicelles 4a or rod-shaped viruses 4b) can provide large increases in coordinate precision and potential improvements in coordinate accuracy when employed in conjuction with virtually complete NOE data sets, as well as other NMR data derived from coupling constants and chemical shifts. 3a,5 In this paper we show that the use of dipolar couplings results in large improvements in accuracy even when minimal NOE data sets are employed. This is demonstrated by using three systems for which experimental dipolar couplings have been measured: the B1 domain of streptococcal protein G (GB1; 56 residues), 4b
Nondestructive Monitoring of Oxygen Profiles in Packaged Foods Using Phase-Fluorimetric Oxygen Sensor

Nondestructive quantitation of oxygen in different types of packaged foods was performed using dispos- able phosphorescent oxygen sensor inserts placed in every individual sample and a fiber-optic phosphorescent phase detector. Oxygen levels and their changes over storage time are presented for vacuum-packed raw and cooked meat, smoked fish, and MAP sliced ham and bread. Damage to vacuum-packages was simulated by slitting the package film and monitoring the sensor response at different locations from the site of damage. The performance of the optical oxygen sensor in packaged foods was evaluated, and its usefulness for food research and industrial applications discussed.
HPCE AND HPLC METHODS FOR DETERMINATION OF CLOPIDOGREL AND ITS CARBOXYLIC ACID METABOLITE IN BIOLOGICAL SAMPLES: A COMPARATIVE ANALYSIS

A comparison between two analytical techniques (HPCE and HPLC) with UV detection for the determination of clopidogrel (CLP) and its carboxylic acid metabolite (CLPM) in biological fluids was performed. Resolution of the analytes by HPLC method was obtained on a C18 column with the use of a mobile phase consisted of acetonitrile and 0.03 M phosphate buffer at pH 3.0. HPCE analysis was performed in an uncoated capillary filled with an 0.025 M phosphate buffer at pH 2.5. A comparison of the both methods was performed in terms of validation parameters. Statistical analysis, Bland-Altman method, and ATE/LER zone method were also applied for assessing agreement between two methods. It was concluded that the HPLC method produced comparable results to the HPCE method with respect to the analysis of CLPM in plasma samples. Moreover, HPCE offered several advantages such as a lower solvent consumption and a higher selectivity of the analytes in plasma and urine samples. On the other hand, HPLC displayed excellent retention time repeatability in comparison to HPCE method. This study highlights the effective possibilities of application of both methods in the analysis of CLPM in plasma samples obtained from patients undergoing CLP therapy prior to percutaneous coronary intervention.
Acid Property of Sulfur-Promoted Zirconium Oxide on Silica as Solid Superacid

An SO3-promoted ZrO2/SiO2 was found to be a solid superacid that had the acid strength of higher than H0=−13.16, regardless of the amount of ZrO2 loaded. The sample of 3.5 mmol g−1 of ZrO2 loaded on SiO2, which was the highest amount of loading tested here, showed the highest acid strength of H0≤−14.52. A tetragonal form of ZrO2 was found to grow extensively when the amount of ZrO2 loaded became larger. Thus, it was concluded that the higher acid strength of thus prepared catalyst could be obtained after the crystal growth of supported oxide.
Determination of two costituents of the influence of interstrand crosslinks on DNA stability

An interstrand crosslink (ICL) introduced in long DNAs or in oligonucleotide duplexes influence the DNA thermal stability in two ways. Firstly, the crosslinking in itself stabilizes DNA prohibiting local and total strand separation. Secondly, structural distortions at sites of crosslinking can increase or decrease the thermal stability. Here we describe a procedure of determination of thermal effect caused by structural distortions in nucleotide duplexes ( δ T mod ) at the site of crosslinking. In long DNAs, prohibition of local strand
Cross-section measurement of 237Np (n, 𝛄) from 10 meV to 1 keV at Japan Proton Accelerator Research Complex

The cross-section of the 237Np reaction has been measured in the energy range from 10 meV to 1 keV using the ANNRI-NaI(Tl) spectrometer at the Japan Proton Accelerator Research Complex (J-PARC). The cross-section was obtained relative to that of the 10B reaction. The absolute value of the cross-section was deduced by normalizing the relative cross-section to the evaluated value of JENDL-4.0 at the first resonance. The thermal cross-section was obtained to be ( ) b. The Maxwellian-averaged cross-section for meV was derived as ( ) b by referring the cross-section below 10 meV from JENDL-4.0. These results lead to the Westcott's g-factor of .
Depolymerized chitosan nanoparticles for protein delivery: Preparation and characterization

In this article we describe our preliminary work involving the use of depolymerized, low molecular weight chitosan nanoparticles as carriers for proteins and peptides. We hypothesized that the molecular weight of chitosan could favorably modulate the particle and protein release characteristics for the delivery of certain bioactive macromolecules. Our primary objectives were to develop nanoparticle formulations that were stable and reproducible across a range of chitosan molecular weights and then char- acterize the physicochemical and in vitro release properties as functions of the polymer size. Using depolymerized frag- ments generated by NaNO2 degradation of different chi- tosan salts, we prepared nanoparticle formulations based on ionotropic gelation with sodium tripolyphosphate (TPP). Regardless of the formulation, the nanoparticle size de- creased with decreasing molecular weight and the -poten- tial values remained unchanged. Similar comparisons were made with the encapsulation of insulin and tetanus toxoid as model proteins. The results indicated that the quantity of TPP in a given formulation has a greater effect on the protein encapsulation than the chitosan molecular weight. In fast release environments (i.e., buffered media), there was no significant molecular weight effect that could be discerned. These data lead to the conclusion that, under these experi- mental conditions, the chitosan molecular weight has a mea- surable effect on the particle properties, although this effect is modest relative to other formulation parameters (e.g., TPP content, type of protein loaded). Because these subtle differ- ences could have dramatic effects physiologically, work is currently underway to elucidate the possible applications of depolymerized chitosans for peptide delivery in vivo. © 2003 Wiley Periodicals, Inc. J Appl Polym Sci 88: 2769 -2776, 2003
Dissolution kinetics of single fluoroapatite crystals in phosphoric acid solution under the conditions of the wet‐process phosphoric acid production

The dissolution process for natural single fluoro- apatite (FAP) crystals is studied in phosphoric acid solutions, containing the main inorganic impurities present in the industrial wet-process phosphoric acid production. A special flow device providing constant dissolution conditions was used for this purpose. The device gave the possibility to obtain new inform- ation about the dynamics concerning shape and size of each individual FAP crystal during its dissolution. Dissolution rates for the FAP crystals were measured under various conditions. The process of epitaxial coating of the FAP crystal surface by CaS04. 0.5 H,O was also studied. Without coating formation the single FAP crystals always dissolved with continuously increasing rates for all crystal faces. The meas- ured values of dissolution rates are applied to computer simulation of industrial reactors.
A framework for constituent-dependency conversion

In this paper, we present a declarative formalism for writing rule sets to convert constituent trees into dependency graphs. The formalism is designed to be independent of the annotation scheme and provides a highly task-related syntax, abstracting away from the underlying graph data structures. We have implemented the formalism in our search tool and used a preliminary version to create a rule set that converts more than 97% of the TIGER corpus.
USE OF UV-C TREATMENT FOR THE INACTIVATION OF MICROORGANISMS

sensitive. In Germany, UV-C treatment of food products is only allowed for surfaces of fruits and vegetables, hard cheeses and water. However, this spectrum of applications could be broadened to other foods, if a process is properly applied for and approved by the authorities. UVC treatment of fruit juices as an alternative for heat treatment is already permitted in the USA if a minimal 5log inactivation of relevant pathogenic microorganisms in the juice is achieved by the process (Anonymus, 2000; Basaran et al., 2004). In this study, a new UV-C laboratory device, provided by Bayer Technology Services (BTS), was used for the inactivation of microorganisms in naturally cloudy apple juice. This UVivatec® Lab System developed and so far used for the inactivation of viruses in the pharmaceutical industry. The penetration depth of UV-C energy in juices is generally relatively low. In the UV-C device used in this study, the liquid flows in a tube which is helically coiled wound around a mercury source. This special liquid flow
Molecular Characterization of Goose Phosphoenolpyruvate Carboxylase Kinase 1 (Pepck) Gene and Its Potential Role in Hepatic Steatosis Induced by Overfeeding

Over-accumulation of triglycerides (TGs) in goose hepatocytes leads to the formation of fatty acid liver. Phosphoenolpyruvate carboxylase kinase 1 (PEPCK) is regarded as the rate-limiting enzyme for gluconeogenesis, and there is evidence that PEPCK is involved in regulating hepatic glucolipid metabolism. Hence, we proposed that PEPCK may have a role in goose hepatic steatosis. To test our hypothesis, the present study was conducted to firstly determine the sequence characteristics of goose PEPCK and then to explore its role in overfeeding-induced fatty liver. Our results showed that goose PEPCK encodes a 622-amino-acids protein that contains highly conserved oxaloacetate-binding domain, kinase-1 and kinase-2 motifs. PEPCK had higher mRNA levels in goose liver, and overfeeding markedly increased its expression in livers of both Sichuan White and Landes geese (p<0.05). Besides, expression of PEPCK was positively correlated with hepatic TG levels as well as plasma glucose and insulin concentrations. Additionally, in cultured goose primary hepatocyte, treatment with either oleic acid (0.8, 1.2 or 1.6 mM) or linoleic acid (0.125 or 0.25 mM) significantly (p<0.05) enhanced the expression of PEPCK. Taken together, these data suggested a role for PEPCK in the occurrence of overfeeding-induced goose hepatic steatosis.
Determination of Rutin in Green Tea Infusions Using Square-Wave Voltammetry with a Rigid Carbon-Polyurethane Composite Electrode

This paper presents a comparative study on the electrochemical behavior of the flavonoid rutin on a rigid carbon-polyurethane composite electrode and on a glassy carbon electrode. The electrochemical oxidation reaction of rutin was found to be quasireversible and affected by adsorption on the electrode surface. A square-wave voltammetric method was developed for determination of rutin in green tea infusion samples using the RCPE electrode and data treatment by a deconvolution procedure. The detection limit achieved in buffered solutions was 7.1×10−9 mol L−1 using the RCPE and 1.7×10−8 mol L−1 using the GC electrode the average reproducibility for five determinations being 3.5%.
Modification of the Electrochemical and Corrosion Behavior of Stainless Steels with an Electroactive Coating

Electroactive polyaniline coatings have been deposited on ferritic stainless steels. The coatings appear to be deposited over the passive metal oxide film but can undergo electron transfer with the metal. Polyaniline immobilized on the alloys imparts a form of anodic protection which stabilizes the materials in mineral acids. Electrochemical and SEM characterization results are presented, and effects of coating application techniques are discussed. Oscillations in the open‐circuit voltage occur in solutions containing a high enough concentration of chloride ion to initiate pitting at potentials dictated by the coating. Inhibition of localized corrosion may also be obtainable for favorable systems.
The GB/SA Continuum Model for Solvation. A Fast Analytical Method for the Calculation of Approximate Born Radii

Atomic Born radii (α) are used in the generalized Born (GB) equation to calculate approximations to the electrical polarization component (Gpol) of solvation free energy. We present here a simple analytical formula for calculating Born radii rapidly and with useful accuracy. The new function is based on an atomic pairwise rij-4 treatment and contains several empirically determined parameters that were established by optimization against a data set of >10 000 accurate Born radii computed numerically using the Poisson equation on a diverse group of organic molecules, molecular complexes, oligopeptides, and a small protein. Coupling this new Born radius calculation with the previously described GB/SA solvation treatment provides a fully analytical solvation model that is computationally efficient in comparison with traditional molecular solvent models and also affords first and second derivatives. Tests with the GB/SA model and Born radii calculated with our new analytical function and with the accurate but .
The effect of carbon encapsulation on the magnetic properties of Ni nanoparticles produced by arc discharge in de-ionized water

Despite intensive research on optimizing the methods for depositing carbon encapsulated ferromagnetic nanoparticles, the effect of the carbon cages remains unclear. In the present work, the effect of the graphitic cages on the magnetization of the ferromagnetic core has been studied by comparing the magnetic properties of pure and carbon encapsulated Ni particles of the same size. The carbon encapsulated Ni particles were formed using an electric arc discharge in de-ionized water between a solid graphite cathode and an anode consisting of Ni and C in a mass ratio of Ni:C = 7:3. This method is shown to have potential for low cost production of carbon encapsulated Ni nanoparticle samples with narrow particle size distributions. X-ray diffraction (XRD) and high resolution transmission electron microscopy (HRTEM) analysis were used to study the crystallography, morphology, and size distribution of the encapsulated and pure Ni nanoparticle samples. The availability of encapsulated particles with various sizes allowed us to elucidate the role of carbon cages in size-dependent properties. Our data suggest that even though encapsulation is beneficial for protection against hostile chemical environments and for avoiding low proximity phenomena, it suppresses the saturation magnetization of the Ni cores.
Solvent‐Induced Reversal of Enantioselectivity in the Synthesis of Succinimides by the Addition of Aldehydes to Maleimides Catalysed by Carbamate‐Monoprotected 1,2‐Diamines

The authors are grateful for the financial support from the Spanish Ministerio de Economia y Competitividad (MEC) (project number CTQ2011-24151), Fondos Europeos para el Desarrollo Regional (FEDER), the COST Action CM0905 “Organocatalysis”, the FP7 Marie Curie Action of the European Commission via the ITN ECHONET Network (FP7-MCITN-2012-316379), the University of Alicante and the University of the Basque Country.
CHEMILUMINESCENCE FROM AUTOXIDIZING 6‐HYDROXYDOPAMINE: THE INVOLVEMENT OF ACTIVATED FORMS OF OXYGEN

Abstract— The autoxidation of the catecholamine neurotoxin 6‐hydroxydopamine (20 μM) gave rise to a chemiluminescence which was greatly stimulated by FeSO4 (20 μM) or by hydrogen peroxide addition (20 μM to 2 mM). The luminescence of both 6‐hydroxydopamine alone or 6‐hydroxydopamine plus hydrogen peroxide was strongly inhibited by catalase and by superoxide dismutase (both at 10 μg/m/); bovine serum albumin at 10 μg/m/ had no inhibitory effect. The luminescence was also strongly inhibited by several potent hydroxyl radical trapping agents and also by low concentrations of the 1O2 quencher DABCO (l,4‐diazabicyclo‐2.2.2.‐octane). Chemiluminescence was greatly enhanced in D2O, a solvent in which 1O2 has a prolonged lifetime. These data demonstrate the involvement of hydrogen peroxide, the superoxide radical and the hydroxyl radical in the chemiluminescence. The data are also consistent with some role for 1O2.
Postcombustion CO2 Capture in Functionalized Porous Coordination Networks

Motivated by recent experimental reports of zirconium porous coordination networks (PCNs) [J. Am. Chem. Soc. 2012, 134, 14690–14693], which have demonstrated a good stability and CO2 adsorption capacity, we investigate the influence of flue gas impurities and functional groups on the performance of PCN frameworks in selective CO2 capture. Using a combination of grand canonical Monte Carlo (GCMC) simulations and first-principles calculations, we find that O2 and SO2 impurities in flue gas have a negligible influence on CO2 selectivity in all PCN frameworks. However, because of strong electrostatic interaction between H2O molecules and the framework, CO2 selectivity decreases in all PCN structures in the presence of water impurities in the flue gas. Our studies suggest that the PCN-59 framework can be a good candidate for selective CO2 separation from a predehydrated flue gas mixture.