Miracle-dz/UniFAR-FTUs huggingface dataset:
Broccoli glucosinolate degradation is reduced performing thermal treatment in binary systems with other food ingredients

Glucosinolate (GL) stability has been widely studied in different Brassica species. However, the matrix effect determined by the presence of other ingredients occurred in many broccoli-based traditional recipes may affect GL thermal degradation. In this study, the matrix effect on GL thermal degradation was investigated by means of binary systems containing broccoli and another ingredient such as potato, corn starch, lentils protein or onion. Data showed that in binary systems the GL degradation was lower compared to the only-broccoli system, in particular in the broccoli/onion systems. The kinetics of GL degradation in broccoli/onion systems at different ratios showed that the higher the amount of onion, the higher the protective effect and that GL thermal degradation followed a second order model. Finally the possibility that the effect was related to the amount of flavonoids present in onions was ruled out by data obtained using broccoli/onion systems made with three onion varieties having different flavonoid content. This study shows for the first time that the presence of other food ingredients can efficiently reduce GL thermal degradation. The protective effect of onion, often present in the traditional recipes of broccoli soups in many countries, points out that the interaction of different ingredients may not only improve the taste of a dish, but also the healthiness.
Pyrrole and a Co-crystal of 1H- and 2H-1,2,3-Triazole

The crystal structures of solid pyrrole, C 4 H 5 N, and 1,2,3-triazole, C 2 H 3 N 3 , are described. Pyrrole shows an N-H. π interaction between neighbouring molecules, whereas 1,2,3-triazole is found to crystallize as a 1:1 molecular complex of its two possible tautomers, 1H-1,2,3-triazole and 2H-1,2,3-triazole, linked by an NH. N hydrogen bond.
A MULTIVARIATE APPROACH TO EXPLORE THE GENETIC VARIABILITY IN THE F 2 SEGREGATING POPULATION OF A TOMATO SECOND CYCLE HYBRID

Segregating progeny from the tomato Second Cycle Hybrids (SCH) that were obtained from crossing RIL (Recombinant Inbred Lines) allows the detection of new genetic combinations that could increase genetic variability in F 2 populations. The objectives of the present study were to evaluate eleven tomato quality traits in a segregating F 2 population obtained from a SCH and, then, to characterize the molecular diversity by six AFLP (Amplified Fragment Length Polymorphism) primer combinations. Different multivariate analyses were used to assess the degree of concordance among these two approaches to detect genetic variability. Sixty-nine F 2 plants were obtained by selfing the SCH (ToUNR18xToUNR1). The parental RIL were derived from an interspecific cross between S. lycopersicum cv. Caimanta and the accession LA722 from S. pimpinellifolium after five cycles of antagonist and divergent selection for fruit weight and fruit shelf life. Principal Components Analysis (PCA) was applied to these data and we found that the first two components explained 77 % of variability. The molecular characterization showed 62 % of polymorphic bands. The Principal Coordinate Analysis (PCoA) showed that the first ten coordinates explained 75 % of variability. The Generalized Procrustes Analysis (GPA) showed a consensus between morphological and molecular data of 65 %. High values of broad sense heritability (H) were found for all traits together with a high level of molecular polymorphism. The morphological and molecular data showed a high consensus proportion suggesting that it could be possible to detect QTL for these fruit traits exploring this new population.
Pore Scale Simulation of Colloid Deposition

Mobile subsurface colloids have received considerable attention because the migration of colloids and colloid-contaminant complexes through the solid matrix substantially increase the risk of groundwater pollution. Typically defined as suspended particulate matter with diameter less than 10μm, colloids include both organic and inorganic materials such as microorganisms, humic substances, clay minerals and metal oxides. Accurate prediction of the fate of colloids is important to predict colloid facilitated transport of pollutants, and the transport of biocolloids such as viruses and bacteria. In colloid transport studies colloid deposition, that is, the capture of colloids by grain surfaces, is considered as the primary mechanism controlling the transport of colloids in groundwater (Ryan & Elimelech; 1996). The role of electrostatic and hydrodynamic forces in controlling colloid deposition behavior of colloids has been afforded detailed investigation in the field of colloid science to gain more understanding about colloid-surface interaction processes. The study of deposition rates of colloids onto model collectors has provided substantial information on the electrostatic and hydrodynamic forces involved in the transport of colloids (Elimelech et al., 1995; Tien & Ramarao, 2007). Most of these studies have focused on colloid transport under saturated conditions (Yao et al., 1971; Rajagopalan & Tien, 1976; Ryan & Elimelech, 1996; Keller & Auset, 2007). However, there is not much information available on colloid behavior under unsaturated conditions due to the complexity of the conditions involved (DeNovio et al., 2004; Keller & Sirivithayapakorn, 2004; Auset & Keller; 2004; Crist et al., 2005; Zevi et al., 2005; Keller & Auset, 2007). Most of the experimental and modeling studies on colloid transport under unsaturated conditions have focused primarily on colloid concentration in drainage water with very little emphasis on the precise mechanisms retaining the colloids in the pores (Corapcioglu & Choi, 1996; Lenhart & Saiers, 2002; DeNovio et al., 2004). Generally, the approaches used to simulate colloid transport can be classified into two types, Lagrangian or Eulerian. The Lagrangian approach focuses on the movement of distinct particles and tracks particle position in a moving fluid (Rajagopalan & Tien, 1976; Ryan and Elimelech, 1996). In contrast, the Eulerian approach considers the concentration distribution of particles in a porous media (Yao et al., 1971; Tufenkji & Elimelech, 2004). The Eulerian approach has advantages over the Lagrangian approach, in that it does not require high computational performance, and it is easy to incorporate Brownian motion (Ryan and Elimelech, 1996; Nelson & Ginn, 2005).
High-power bipolar multilevel pulsed electroporator

ABSTRACT A novel, compact, high-voltage, bipolar electroporator is reported that produces single or multiple, symmetrical or asymmetrical, high-power square wave pulses up to ±1 kV and 100 A. A wide 1 μs to 10 ms pulse duration is provided with high resolution of 1 V and 0.5 μs. The device provides increased flexibility due to enhanced control of the pulse shape and delivered energy.
Polyhedral Oligomeric Silsesquioxane Based Catalyst for the Efficient Synthesis of Cyclic Carbonates

Please note that technical editing may introduce minor changes to the text and/or graphics, which may alter content. The journal’s standard Terms & Conditions and the Ethical guidelines still apply. In no event shall the Royal Society of Chemistry be held responsible for any errors or omissions in this Accepted Manuscript or any consequences arising from the use of any information it contains. Accepted Manuscript Catalysis Science & Technology
Classification of iron‐based inks by means of micro‐Raman spectroscopy and multivariate data analysis

In this work, multivariate data analysis methods were applied to the analysis and interpretation of micro-Raman spectra, collected from a broad set of historical iron-based ink samples, previously characterised for the content of organic acids (gallic acid, ellagic acid and protocatechuic acid). The proposed method relies on principal component analysis of the noisy spectra typically obtained on original, degraded, organic samples, where fluorescence could affect the Raman signal. The signal components could be distinguished from the noise components and then used to build a linear discriminant analysis (LDA) model, achieving separation of the spectra into three classes. Selection of pure signal factors also improved effectiveness and performances of partial least square regression (PLS) algorithms, allowing quantification of condensed tannic acid residuals. Application of multivariate methods to discriminate signal from noise removes the need for spectral data manipulation (filtering, smoothing and differentiating). The obtained classification method for discrimination of historic inks and the regression method for determination of condensed tannic acid residuals supports the use of Raman analysis of fluorescing organic materials, and may provide information to scholars on ink composition and potentially on its provenance. Copyright © 2013 John Wiley & Sons, Ltd.
Effects of Lime‐Based Waste Materials on Immobilization and Phytoavailability of Cadmium and Lead in Contaminated Soil

Low cost lime-based waste materials have recently been used to immobilize metals in contaminated soils. This study wasconducted to evaluate theeffects of oyster shells and eggshells as lime-based waste materials on immobilization of cadmium (Cd) and lead (Pb) in contaminated soil, as well as their effects on metal availability to maize plants (Zea mays L.). Oyster shells and eggshells were applied to soils at 1 and 5% w/w, after which they were subject to 420 days of incubation. The toxicity characteristic leaching procedure (TCLP) test was employed to determine the mobility of Cd and Pb in soils. The results showed that the addition of waste materials effectively reduced the metal mobility as indicated by the decrease in the concentration of TCLP-extractable Cd and Pb, and this was mainly due to significant increases in soil pH (from 6.74 in untreated soil to 7.85‐8.13 in treated soil). A sequential extraction indicated that the addition of such alkaline wastes induced a significant decline in the concentration of Cd in the exchangeable fraction (from 23.64% in untreated soil to 1.90‐3.81% in treated soil), but it increased the concentration of Cd in the carbonate fraction (from 19.59% in untreated soil to 36.66‐46.36% in treated soil). In the case of Pb, the exchangeable fraction was also reduced (from 0.67% in untreated soil to 0.00‐0.01% in treated soil), and the fraction of Pb bound to carbonate was slightly increased (from 16.61% in untreated soil to 16.41‐18.25% in treated soil). Phytoavailability tests indicated that the metal concentrations in the shoots of maize plant were reduced by 63.39‐77.29% for Cd and by 47.34‐75.95% for Pb in the amended soils, with no significant differences being observed for the amendment types and the application rates. Overall, these results indicate that oyster shells and eggshells can be used as low cost lime-based amendments for immobilizing Cd and Pb in contaminated soils.
Remarkably Strong Piezoelectricity of Lead‐Free (K0.45Na0.55)0.98Li0.02(Nb0.77Ta0.18Sb0.05)O3 Ceramic

Various lead-free (KxNa1−x)0.98Li0. 02(Nb0.82−yTa0.18Sby)O3 ceramics with x=0.50, y=0.00–0.07 or x=0.40–0.60, y=0.05 were prepared by the conventional solid-state reaction method. Systematic investigation on the microstructures, crystalline structures, and dielectric and piezoelectric properties was carried out. Remarkably strong piezoelectricity has been achieved in (K0.45Na0.55)0.98Li0. 02(Nb0.77Ta0.18Sb0.05)O3 ceramic, which shows the excellent piezoelectric properties of d33=413 pC/N, d31=−153 pC/N, kp=0.50, and k33=0.62. It is considered that the observed strong piezoelectricity should be ascribed to several combined decisive factors, such as the phase coexistence due to an orthorhombic–tetragonal polymorphic phase transition near room temperature, the high electronegativity of Sb5+ ions as compared with those of Nb5+ ions and Ta5+ ions, and the relatively ideal microstructure with high density, large average grain size and narrow grain-size distribution.
Evaluation of uncertainty in the energy dispersive X-ray fluorescence determination of platinum in alumina

Evaluation of uncertainty in the Energy Dispersive X-ray Fluorescence (EDXRF) spectrometric determination of platinum in alumina catalysts is discussed. Pressed pellets of the platinum standard and a catalyst sample were prepared by using microcrystalline cellulose powder as the base material. A linear calibration of the X-ray fluorescence spectrometer was obtained in the range of 0.1–3 mg g−1 of platinum using pellets of matrix matched synthetic standards. The calibration function was obtained through bivariate least squares fitting, in conjunction with weighted regression of the residuals. The EDXRF results were compared with those obtained by instrumental neutron activation analysis and inductively coupled plasma optical emission spectrometry. Analysis of variance established the statistical parity of the results obtained by all the three techniques. A comprehensive evaluation of the various sources of uncertainty in the complete measurement process was carried out using a bottom-up approach. The main source of uncertainty was identified as the calibration of the EDXRF spectrometer, in which the major share was attributed to the intercept of the calibration function.
Theory of solutions in the energy representation. III. Treatment of the molecular flexibility

The method of energy representation for evaluating the solvation free energy is extended to a solute molecule with structural flexibility. When the intramolecular structure of the solute molecule exhibits a strong response to the solute–solvent interaction, the approximate functional for the solvation free energy needs to be modified from the original form presented previously [J. Chem. Phys. 117, 3605 (2002); 118, 2446 (2003)]. In the modification of the functional, the solvation-induced change in the distribution function of the solute structure is taken into account with respect to the intramolecular energy of the solute. It is then demonstrated over a wide range of thermodynamic conditions that the modified form of functional provides an accurate and efficient route to the solvation free energy of a flexible solute molecule even when the structural distribution function of the solute in solution overlaps barely with that of the solute at isolation.
Force field for simulations of 1,2-dimethoxyethane and poly(oxyethylene) based upon ab initio electronic structure calculations on model molecules

The force field parameters for simulations of 1,2-dimethoxyethane (DME) and poly(oxyethylene) were determined mainly utilizing the geometries and energies of the conformational minima and low-lying barriers in DME and diethyl ether (DEE) as determined from ab initio electronic structure calculations. A set of partial atomic charges, used to describe electrostatic interactions, was parameterized based upon the dipole moment and the partial atomic charges for DEE as determined from ab initio electronic structure calculations. The force field parameters thus determined reproduce well the experimental second virial coefficients of gas-phase DEE vs temperature
THE PRODUCTION OF BEAMS FROM SOLID MATERIALS AT THE LBL ECR SOURCE

Two ovens are described for the feed of vapor from solid materials in the LBL ECR source. A low temperature oven, operating up to 700 /degree/ C, has been used for Li, Mg, P, K, Ca, Ti and Bi. A high temperature oven operating up to 2000/degree/C, has been used for Sc, Fe, Ni, Cu, Ag, La and Tb. At the 1 e.mu. A level the charge states from the oven beams are very close to those from gases. 4 refs., 5 figs., 2 tabs.
Knowledge based potentials : the reverse boltzmann methodology, virtual screening and molecular weight dependence

We discuss the rationale for using the reverse Boltzmann methodology to convert atom-atom distance distributions from a knowledge base of protein-ligand complexes into energy-like functions. We also generate an updated version of the BLEEP statistical potential, using a dataset of 196 complexes. This performs similarly to the existing BLEEP. An algorithm is implemented to allow the automatic calculation of bond orders, and hence of the appropriate numbers of hydrogen atoms present. An attempt is made to generate a potential specific to strongly bound complexes; however, we find no evidence that this improves the prediction of binding affinities. We also discuss the range of binding energies available as a function of ligand molecular weight and derive some simple functions describing this behaviour.
Fluorescent-magnetic poly(poly(ethyleneglycol)monomethacrylate)-grafted Fe3O4 nanoparticles from post-atom-transfer-radical-polymerization modification: synthesis, characterization, cellular uptake and imaging

Water-soluble poly(poly(ethyleneglycol)monomethacrylate)-grafted (P(PEGMA)-grafted) Fe3O4 nanoparticles synthesized via a solvent-free atom transfer radical polymerization (ATRP) method were conveniently surface-modified with 3-aminopropyltrimethoxysilane as anchor molecules to donate NH2 groups. Fluorescent magnetic nanoparticles (MNPs) were then obtained by covalently bonding fluorescein isothiocyanate (FITC) to the NH2 groups. The successful modification of the MNP surface was ascertained from FT-IR and XPS analyses, indicating that such a facile post-ATRP modification approach for introducing NH2 groups will extend the potential applications of polymer-coated MNPs produced via the ATRP method. The as-synthesized FITC-grafted MNPs (FITC-MNPs) showed good water solubility and stability, and have a uniform hydrodynamic particle size of 36.2 ± 2.2 nm. These nanoparticles are superparamagnetic with a saturation magnetization (Ms) of 23 emu g−1, which is sufficient for bioapplications. The uptake of the fluorescent MNPs by macrophage cells is about 2 pg Fe/cell, which is nearly similar to the pristine P(PEGMA)-grafted MNPs with good biocompatibility. Furthermore, an MMT assay using the 3T3 fibroblasts indicates the low cytotoxic effect of the FITC-MNPs. The FITC-MNPs can be efficiently uptaken by breast cancer cells up to 85 pg Fe/cell, which might be due to the high solubility of the P(PEGMA) chains in the cell membranes. Confocal microscope results showed that the FITC-MNPs were located inside the breast cancer cells but not within the cell membranes. These results indicate that FITC-MNPs with both fluorescence and magnetic functionalities have great potential for applications in bioimaging.
Model of growth kinetics of nitrided layer in the binary Fe–N system

Abstract The mathematical description of the kinetics of a layer development is subjectal to a continuous evolution connected with a growing amount of empirical data. Commencing with attempts to describe selected stages of this process, attempts are made at present to mathematically represent phenomena occurring in a gas atmosphere, on the boundary of gas-metal, and in a nitrided material, together with a description of mutual dependencies between these phenomena. The model proposed in this paper, which describes the growth of the zones of a layer nitrided in conditions of a diffusion quasi-equilibrium, is a simple and convenient tool allowing for both the determination of nitrogen diffusion coefficients in the layer’s monophase zones and for forecasting the growth of the layer’s zones as a function of the time of the process and the nitrogen potential.
Study of the Crystal Structure of Titanylphthalocyanine by Rietveld Analysis and Intermolecular Energy Minimization Method

Rietveld analysis and intermolecular energy minimization were used to refine the crystal structure parameters of one of the polymorphs of titanylphthalocyanine (TiOPc), which is a highly photosensitive pigment used in electrophotography. The most probable crystal structure is proposed to be a monoclinic unit cell, space group P21/c. The unit cell parameters are a=1.385 nm, b=1.392 nm, c=1.514 nm and β=120.22°. There are four molecules per unit cell.
Direct nitroxide mediated (co)polymerization of 4-vinylphenylboronic acid as route towards sugar sensors

The controlled polymerization of the unprotected, commercially available, 4-vinylphenylboronic acid (4-VBA) monomer is reported by nitroxide mediated polymerization. The glucose responsive pH window of poly(4-VBA) is reported based on turbidimetry. Finally, poly(4-VBA) polymeric pH sensors have been developed by the incorporation of solvatochromic dyes.
Cross‐Linking of Sulfonated Poly(ether ether ketone) by Thermal Treatment: How Does the Reaction Occur?

The cross‐link reaction between macromolecular chains of sulfonated poly(ether ether ketone) (SPEEK) by thermal treatment above 150 °C in presence of dimethylsulfoxide (DMSO) is investigated by various techniques, including elemental analysis, acid‐base titration, infrared spectroscopy, water uptake (WU) measurements, and thermogravimetry. The conditions of thermal treatment are analyzed. The cross‐linking reaction occurs in at least three more or less activated and deactivated positions with different activation energies, leading to different time dependencies of the cross‐link reaction. The role of residual solvent DMSO is studied particularly: the cross‐linking depends significantly on the amount of solvent in the membranes. Implications on WU and thermal stability are of particular importance for the development of high performance proton‐conducting membranes.
Improving protein circular dichroism calculations in the far-ultraviolet through reparametrizing the amide chromophore

The two most prominent peaks in the far-ultraviolet (UV) circular dichroism (CD) spectra of proteins occur at 190 nm (associated with the ππ* transition) and 220 nm (associated with the nπ* transition). The mean residue ellipticity at 220 nm, [θ]220, is commonly used to estimate the helix content of a protein. We have assessed first principles CD calculations in the far-UV using 23 different proteins, whose x-ray crystal structures and CD spectra are known. Using the standard parameters, derived from semiempirical calculations, for the ground state, nπ* and ππ* electronic states of models of the peptide group to describe the relevant charge distributions of the backbone chromophore, we find weak correlation between the computed and measured mean residue ellipticity at 220 nm (Spearman rank correlation coefficient, r=0.41) and no correlation at 190 nm. Replacing the standard parameters with ones derived from modern quantum chemistry methods (multireference configuration interaction calculations) gives a si.
Relevance of the acidic 1-butyl-3-methylimidazolium hydrogen sulphate ionic liquid in the selective catalysis of the biomass hemicellulose fraction

The ability of acidic 1-butyl-3-methylimidazolium hydrogen sulphate ionic liquid (IL) to hydrolyse and convert wheat straw into pivot compounds without additional catalyst was scrutinised. The pre-treatment with this IL allowed to obtain a liquor rich in hemicellulosic sugars, furans and organic acids, and a solid fraction constituted mainly of cellulose and lignin was obtained. Pre-treatment conditions such as temperature and residence time were set to produce xylose or furfural at a fixed 1/10 (w/w) biomass/IL ratio and 1.24% (w/w) water content in the pre-treatment process. Statistical modelling based on Doehlert experimental design was applied to establish optimal conditions to produce xylose and furfural. Temperature demonstrated a greater effect on the production of xylose, rather than the time of pre-treatment, and it was significantly incisive on furfural formation as well. To compare the reaction conditions, the severity factor for the studied IL was proposed and applied in this work. Furthermore, water was verified to have a large influence on the equilibrium of the hemicellulose hydrolysis. The increase of the water content close to 10% (w/w) in the system disfavoured xylose dehydration and thus allows increasing significantly the production of hemicellulose-derived monosaccharides. At last, an important disclosure in the reaction of biomass with [bmim][HSO4] is the formation of humins for high severity pre-treatment.