Miracle-dz/UniFAR-FTUs huggingface dataset:
International Journal of Food Engineering Application of Multivariate Statistical Analysis to Chemical , Physical and Sensory Characteristics of Majorcan Cheese

The chemical composition and the physical and sensory characteristics of three types of Majorcan cheese (half-ripened, ripened and old-ripened) were studied. In total, 22 parameters (7 chemical, 7 physical and 8 sensory) were evaluated using ANOVA and Tukey's multiple range test. Only 15 variables exhibited significant changes (p<0.001) during ripening. Principal component analysis (PCA), cluster analysis of variables (CAV) and stepwise discriminant analysis (SDA) were applied to estimate the usefulness of the chemical, physical and sensory determinations for the differentiation and classification of Majorcan cheeses. PCA allowed the reduction of 15 variables to 3 independent components accounting for the 85.6% of the explained variation. The first principal component was representative of the ripening stage. CAV confirmed the correlation between the studied variables obtained by PCA. Using SDA it was determined which variables best classified the cheese samples according to their ripening stage. Finally, the classification functions allowed the correct classification of 93.5% of the cheese samples.
Phase‐Transfer‐Catalyzed Enantioselective Mannich Reaction of Malonates with α‐Amido Sulfones

The highly enantioselective reaction between in situ generated, Cbz-protected azomethines and malonates in the presence of 150 mol % of potassium carbonate (50 % w/w) and 1 mol % of quinine-derived quaternary ammonium bromides as phase-transfer organocatalysts has been developed. This study reports a novel approach for the asymmetric Mannich-type reaction and a wide range of azomethines, including those derived from enolizable aldehydes, is tolerated by the present system. The adducts, obtained in excellent yields with ee up to 98 %, are suitable precursors of optically pure β-amino acids.
Domain structure and optical properties of thin nanocrystalline arrays

Thin nanocrystalline arrays constructed using shear-flow crystallization of polystyrene colloidal nanoparticles consist of two types of domains D1 and D2 which are clearly visible on scanning electron microscopy patterns. Both kinds of domains have cubic close packing (ccp) and are distinguished by their orientation with regards to substrate surface. Positions of main minima in the visible-near-IR transmittance spectrum and their angular dependence on the angle between light direction and normal to the film are interpreted in terms of coexistence of different domain types and band gap structure.
Ultra-fast co-sensitization and tri-sensitization of dye-sensitized solar cells with N719, SQ1 and triarylamine dyes

This paper describes the synthesis of a new, yellow triphenylamine dye, 4-[2-(4-diphenylaminophenyl)vinyl]benzoic acid] (6), with a sorption maximum at 380 nm in solution for which EQE data show shifts to 420 nm on sorption to TiO2. The performance of this dye has been measured in dye-sensitized solar cell (DSC) devices, showing η = 2.6% for 1 cm2 devices. Light soaking of (6) shows excellent long-term stability with <10% variation in device performance over 1800 h. Full characterization data are reported for (6) and the intermediates used in its synthesis including single-crystal X-ray structural analysis of all compounds. The paper also describes the ultra-fast dye sensitization and co-sensitization of TiO2 photo-electrodes in 5 minutes using one or two dyes and the first example of ultra-fast tri-sensitization. The dyes tested include the ruthenium dye N719, the squaraine dye SQ1, the red triphenylamine dye 2-cyano-3-{4-[2-(4-diphenylaminophenyl)vinyl]phenyl}acrylic acid (5) and (6). DSC efficiencies of 7.5% have been achieved for 1 cm2 devices co-sensitized using (6) and N719. These efficiencies exceed those recorded for single dye devices and EQE measurements confirm efficient photon capture from two or more dyes in a single photo-electrode. Photo-acoustic calorimetry (PAC) has also been used to measure the energy of the charge separation states formed for (6) and N719, showing a larger value (1.47 eV) for (6) compared to N719 (1.08 eV), whilst a TiO2 film co-sensitized with both (6) and N719 gave an intermediate value (1.28 eV). These data have been used to calculate dye HOMO, LUMO and λmax levels for (6) and N719 leading to important insights for future successful co-sensitization.
Concordance of Rat- and Human-Based Risk Estimates for Particle-Related Lung Cancer

In this study we use existing data in both rats and humans exposed to respirable, poorly soluble particles to compare the dose–response relationships for lung cancer. Exposure–response data for lung cancer were available in both species for crystalline silica and in rats for coal dust and titanium dioxide. Tumorigenic doses (TDs) associated with specified levels of excess risk (e.g. 1%) were computed, using multistage models in rats and relative rate models in humans. The rat-based and human-based TDs for crystalline silica are reasonably concordant (i.e. TD ratios near 1.0) for several dose metrics, including average internal dose in the lungs. The rat-based TDs associated with a 1% excess risk of lung cancer (TD 1 ) (extrapolated to humans, assuming a 45 yr working lifetime exposure) are point estimates from 0.007 to 0.24, 2 to 91 and 1.7 to 444 mg/m3, respectively, for crystalline silica, coal and titanium. The rat-based TD 1 values for silica, coal and titanium dioxide are consistent with the relative toxicity of these airborne particulates and with results from epidemiological studies. These findings provide some support for the continued use of risk assessment models based on rat bioassay data for particulates when human data are not available.
The Syntheses of Hydrotalcite-Like Compounds and Their Structures and Physico-Chemical Properties—I: the Systems Mg2+-Al3+-NO3−, Mg2+-Al3+-Cl−, Mg2+-Al3+-ClO4−, Ni2+-Al3+-Cl− and Zn2+-Al3+-Cl−

The basic salts of this system were prepared and their structures and physico-chemical properties were studies by electron microscopy, chemical analysis, X-ray powder diffraction, thermal analysis, i.r. absorption spectra, BET absorption, and acidity-basicity measurements. The salts were found to be new compounds analogous to hydrotalcite. They can be expressed by the formula; [Mx2+ My3+(OH)2(x+y))]y+ [Az1−, Az2- · mH2O]-(z1 + 2z2) where M2+ and M3+ denote di- and trivalent cations, A− and A2− denote mono- and divalent anions, respectively, and y = z1 + 2z2; z1 ≫ z2.The structures consist of positively charged Cd(OH)2-like basic layers and intermediate layers formed from anions and water molecules with the solid solution of divalent cation (M2+) and trivalent cation (M3+) being formed in the range of 0.6 > x/(x + y) > 0.9. The anions of Cl−, NO3− and ClO4− are easily substituted by CO32−. A large part of the NO3− makes a monodentate-type bond and the ClO4− a bridge-type bond.
AVALIAÇÃO DO IMPACTO DA AGRICULTURA EM ÁREAS DE PROTEÇÃO AMBIENTAL, PERTENCENTES À BACIA HIDROGRÁFICA DO RIO RIBEIRA DE IGUAPE, SÃO PAULO

In order to ascertain the impact of agricultural activities on water quality of the Ribeira de Iguape River Basin in the state of Sao Paulo, surface water areas for catchment and drinking water have been characterized. The sampling period covered March/2002 - February/2003 and January/2004 at 10 different catchment points. SPE-LC-UV/Vis was used to monitor various pesticide classes such as carbamates, triazines and nitroanilines. The results revealed that water quality is associated with seasonal variation. Of 152 samples analyzed, only 24% showed the presence of pesticides, particulary during the wet season. High variability in pH, turbidity and color were observed.
Process development and pilot-scale synthesis of cefotetan

Strategies that were adopted during the process development of Cefotetan in order to achieve a cost-effective commercial-scale synthesis are described herein. These included replacement of the trifluoroacetic acid used for cleavage of the benzhydryl ester and the development of an alternative synthetic route. This work led to improvement of both the impurity profile and the yield of the process. The pilot-scale synthesis of Cefotetan is described in detail in the Experimental Section. The scaled-up process has been successfully used for the commercial manufacture of Cefotetan since 1983.
Emulsification of crude oil by an alkane-oxidizing Rhodococcus species isolated from seawater

A Rhodococcus species, the best of 99 oil-emulsifying bacteria isolated from globally distributed seawater samples, was characterized. The bacterium produced very stable oil-in-water emulsions from different crude oils with various contents of aliphatic and aromatic compounds by utilizing the C11 to C33 n-alkanes as carbon and energy sources. The presence of alkanes induced the formation of a hydrophobic cell surface that permitted oil-associated exponential growth and where an extensive emulsification of the residual oil and accumulation of acidic oxidation products occurred. The acidic products were consumed in a second step characterized by linear growth and an increasing number of cells growing in the water phase. Adhesion of cells resulted in some stabilization of oil droplets, but the most extensive emulsification occurred at the end of the exponential phase and coincided with an increasing number of cells in the water phase. No surfactant could be detected in the water phase during exponential grow.
Synthesis of oxazolo- and imidazolo-phanes.

Irradiation of (3, 5)[9]isoxazolophanes (I) afforded the corresponding azabicyclo [1O.1. O]tridec-13(1)-en-11-ones (II) from which the [9]oxazolo- (III) and the [9]imidazolo-phanes (V) were obtained.
Studies on binding free energies and the binding mode by docking and MM-PBSA in gp41-ligand complex

Despite the synthetic peptides inhibit HIV-1 entry, its application may be limited due to the high cost of the peptide production and lack of its oral availability. Thus, it is necessary to identify the small molecule inhibitors reacting with the same or overlapping target sites on gp41 recognizing the antiviral peptides. In this paper, a small inhibitor (TP1) is docked into the hydrophobic grooves of gp41 by using Autodock software, resulting in five alternative energetically favorable models. The molecular mechanics-Poisson Boltzmann surface area (MM-PBSA) method is applied to calculate the binding free energies. The data from other studies were used to define our preferred models. We found that only one binding mode is supported by the experimental evidence. The model could be used to design more effective HIV-1 inhibitors targeted to the HIV-1 gp41 core structure.
Ozonation rate of water-soluble chelates and related compounds

Metal-EDTA complexes and related compounds were oxidized by ozone, and the destruction rates of chelates were obtained over a wide range of pH values. The degradation of EDTA was initiated by the electrophilic attack of ozone on the nitrogen lone pair. Therefore, the reactivity of EDTA chelates was strongly affected by the conditional stability constant, K, which was related to the availability of the nitrogen lone pair. In the range of K 105, however, the degradation rate of the EDTA chelates decreased with an increase in the stability constant. The removal rate of metals from EDTA, NTA and IDA complexes decreased with an increase in the number of coordination sites per ligand. Approximately two molecules of ozone were needed to destruct one coordination site of each ligand.
Inorganic sulphate extraction from SO2‐impacted Andosols

Sulphate sorption on to the surface of short‐range ordered minerals and precipitation of Al‐hydroxy sulphate contribute to the acid neutralizing capacity of soils. The correct measurement of total inorganic sulphate is thus essential in soils that are accumulating SO42– anions. We extracted SO42– by various solutions, namely 0.005 m Ca(NO3)2, 0.016 m KH2PO4, 0.5 m NH4F and 0.2 m acidic NH4‐oxalate (pH 3), from Vitric and Eutric Andosols exposed to prolonged deposition of acid and SO2 from an active volcano (Masaya, Nicaragua). We attributed sulphate extractable by KH2PO4 (20–3030 mg kg−1) to anion‐exchangeable SO42–, which was much smaller than NH4F‐ and oxalate‐extractable SO42– (400–9680 and 410–10 480 mg kg−1, respectively). Our results suggest the occurrence of a sparingly soluble Al‐hydroxy‐mineral phase extractable by both NH4F and oxalate. The formation of Al‐hydroxy minerals would result from the combination of enhanced weathering caused by strong acid loading and simultaneous occurrence of large SO42– concentrations in soil solution. Oxalate extracted slightly more inorganic SO42– than did NH4F, this additional amount of SO42– correlating strongly with oxalate‐extractable Si and Fe contents. Preferential occlusion of SO42– by short‐range ordered minerals, especially ferrihydrite, explains this behaviour. If we exclude the contribution of occluded sulphate then oxalate and NH4F mobilize similar amounts of SO42– and are believed to mobilize all of the inorganic SO42– pool.
THE STRUCTURES AND CHEMISTRY OF THE PRODUCTS FROM THE REACTION OF AMINO ALCOHOLS WITH CARBON DISULPHIDE

A study of the infrared spectra of the oxazoline derivatives, which are formed by the condensation of carbon disulphide with amino alcohols, shows that they possess the oxazolidine-2-thione structure rather than the tautomeric 2-thiol-2-oxazoline structure. 2-Benzylamino-4,4-dimethyl-2-oxazoline was formed by the reaction of benzylamine with 2-methylmercapto-4,4-dimethyl-2-oxazolinium iodide. 5-Diethylaminomethyl-2-oxazolidone and its methylation product also have been prepared.
A Square-sheet Structure of Paddlewheel Dirhodium Complexes in Mixed Oxidation States with Perrhenate Linkers

A mixed oxidation-state (Rh 2 4+ and Rh 2 5+ ) complex, [{Rh 2 (acam) 4 ) 2 (μ 4 -ReO 4 )] (1, Hacam = acetamide), was synthesized and characterized by X-ray structure analysis. A square-sheet structure is constructed from Rh 2 (acam) 4 units and ReO 4 - ion linkers in which all dirhodium units are crystallographically equivalent. In the mixed oxidation-state compounds, the electrical conductivity of 1 (8.9 x 10 -6 S cm -1 ) is higher than that of [{Rh 2 (acam) 4 } 3 (μ 3 -Cl) 2 ]·4H 2 O, but lower than that of [{Rh 2 (acam) 4 } 2 (μ 4 -I)]·6H 2 O.
Dynamics of chemical and charge-transfer reactions of molecular dications

Non-dissociative charge-transfer processes between the dication CHCl2+ and noble gases Ar, Kr and Xe were investigated in crossed-beam scattering experiments. Translational energy distributions of the charge-transfer product CHCl+ revealed that two isomers of CHCl2+ of different energetics were taking part in these processes. In reactions with Ar, the charge-transfer products are formed mainly in reactions of the CCl–H2+ isomer (its electronic states are indicated by the prefix “i” for isomer) in the ground (iS0) and first excited (iT1) state, leading to the ground (iD0) and first excited (iD1) state of the cation CCl–H+. Part of the vibrationally excited product (iD0) may dissociate further to give CCl+ + H. The main reaction in the system with Ar is, however, a proton transfer process of the other isomer, H–CCl2+ (electronic states without prefix), H–CCl2+(S0) leading to CCl+ + ArH+. The prevailing reaction with Kr is charge transfer leading to dication–cation transitions: CClH2+(iS0) → CClH+(iD0), CClH2+(iS0) → CClH+(iD1), and CClH2+(iT0) → CClH+(iD1) and Kr+ in both spin–orbit states. The main channels in reactions with Xe result from HCCl2+(S0) giving HCCl+(D0) + Xe+(2P1/2), and CClH2+(iS0) leading to CClH+(iD1) + Xe+(2P1/2).
Application of Activation Analysis to the Determination of Trace-Element Concentrations in Meat

The concentrations of 27 trace elements were determined in 4 meats: beef, pork, ham, and chicken. Because the concentrations of most of the elements were expected to be very small, the extremely sensitive method of neutron activation analysis was used. Qualitative analyses were performed for 8 of the elements, and the concentrattons of 19 elements were determined quantitatively. The quantitatively measured concentrations varied from ~0.1% for phosphorus to ~10/sup -5/ ppm for cerium. Most data were estimated to be accurate to plus or minus 10%. The results demonstrate the applicability of this analytical method to determine inorganic constituents in foods and related substances at a constant level of accuracy throughout the concentration ranges of practical interest. (Public Health Eng. Abstr., 42: No. 9, Sept. 1962)
Obtaining Characteristic 4f–4f Luminescence from Rare Earth Organic Chelates

We report a study of a series of heavy rare earth tris‐8‐hydroxyquinolines (REQ3s), using UV‐visible absorption spectroscopy, infrared absorption spectroscopy, and photoluminescence (PL) measurements. We show that the heavy REQ3s are all chemically similar to each other and to aluminium tris‐8‐hydroxyquinoline, at least in terms of the ligand behavior. Characteristic rare earth 4f–4f luminescence is only observed for ErQ3 and YbQ3 due to the relatively low energy of the ligand triplet state. We show that a triplet transfer mechanism cannot be responsible for the observed Yb 4f–4f luminescence observed in YbQ3. Instead, an internal chemiluminescent process is shown to be energetically favorable. The thin film PL spectra of all the heavy REQ3s are dominated by triplet emission, except for that of ErQ3, for which transfer to the Er3+ ion represents an efficient alternative. The PL spectra of powder samples, which would be expected to consist of approximately equal amounts of both isomers, are dominated by singlet emission. This is in contrast to the results from the thin films, and suggests that the isomer which predominates in the thin films has a much higher intersystem crossing rate than the other isomer.
Encapsulation of doxorubicin within multifunctional gadolinium-loaded dendrimer nanocomplexes for targeted theranostics of cancer cells

We report the use of multifunctional gadolinium-loaded dendrimer nanocomplexes to encapsulate an anticancer drug doxorubicin (DOX) for magnetic resonance (MR) imaging and chemotherapy of cancer cells. In this study, amine-terminated generation five poly(amidoamine) dendrimers (G5.NH2) were modified with chelator/gadolinium (Gd) complexes and folic acid (FA) via a polyethylene glycol (PEG) spacer, followed by acetylation of the remaining dendrimer terminal amines. The thus formed G5.NHAc–DOTA(Gd)–PEG–FA complexes were used to encapsulate DOX within the dendrimer interior. We show that the G5.NHAc–DOTA(Gd)–PEG–FA/DOX complexes having 8.5 DOX molecules and DOTA/Gd complexes per dendrimer are stable under different pH conditions, and are able to release DOX in a sustained manner. The FA modification enables efficient targeting of the particles to cancer cells overexpressing FA receptors (FAR), and thus effective targeted MR imaging of the cancer cells in vitro. Likewise, the encapsulation of DOX within the dendrimer/Gd complexes does not compromise the therapeutic efficacy of the DOX drug. Importantly, by virtue of the FA-directed targeting, the formed multifunctional dendrimeric nanocomplexes are able to exert specific therapeutic efficacy of DOX to the FAR-overexpressing cancer cells in vitro. The developed multifunctional dendrimers with both MR imaging agents Gd(III) complexed via the conjugated chelator and anticancer drug physically encapsulated within the dendrimer interior may hold great promise to be used as a theranostic nanoplatform for targeted MR imaging and chemotherapy of different types of cancer.
Polyamide–imide membranes with surface immobilized cyclodextrin for butanol isomer separation via pervaporation

A novel cyclodextrin (CD) derivative, m-xylenediamine-β-cyclodextrin (m-XDA-β-CD), has been synthesized and used to graft β-CD on membrane surface for the pervaporation separation of butanol isomers. The reaction mechanisms for the m-XDA-β-CD synthesis and the membrane surface grafting are confirmed by FTIR and TGA. The as-fabricated novel CD-grafted polyamide-imide (PAI) membranes show homogeneous morphology and significant improved separation performance as compared to the unmodified PAI membranes and PAI/CD mixed matrix membranes made of physical blends. The effects of chemical modification time and dope concentration on the asymmetric membrane have been studied. The optimal separation performance can be found with the CD-grafted PAI membrane cast from a 22 wt % dope concentration, which exhibits a total butanol flux of 15 g/m2/h and a separation factor of 2.03. This newly developed membrane with surface-immobilized CD may open new perspective for the development of next-generation high-performance pervaporation membranes for liquid separations. © 2010 American Institute of Chemical Engineers AIChE J, 2011
Fast Pyrolysis of Corn Straw for Bio-oil Production in a Bench-scale Fluidized Bed Reactor

Abstract Corn straw was pyrolyzed in a bench-scale fluidized bed reactor. In the experiments, the influence of pyrolysis temperature, biomass particle size, and vapors residence time on the product distribution was investigated. In addition, optimization of the key parameters for corn straw fast pyrolysis for bio-oil production was conducted according to orthogonal experiment design. Results showed that pyrolysis temperature and vapors residence time had an obvious effect on bio-oil yield, while their interaction and biomass particle size had unnoticeable effect on it. The maximum bio-oil yield was 42.00 wt% at the optimal condition (pyrolysis temperature 525°C, biomass particle size <0.45 mm, vapors residence time 0.8 s). Analysis of bio-oil with GC-MS showed that bio-oil was the mixture of complex organic compounds with the extensive existence of oxygen. The research has provided a reference for biomass fast pyrolysis.
Magnetoelastic Properties of Some Fe-Rich Fe-Co-Si-B Metallic Glasses

Magnetoelastic measurements are performed in metallic glasses of composition (Fe0.79Co0.21)75+x. Si15−1.4xB10+0.4x (x = 0, 2, 4, 6, 8, 10) by means of the resonance-antiresonance method. High values of k (magnetoelastic coupling coefficient) and of the ΔY effect are observed in some compositions, reaching 0.7 for k and 50% for ΔY in the as-quenched state. Annealing treatments further improve these values. An amorphen Metallen der Zusammensetzung (Fe0,79Co0,21)75+x Si15−1.4xB10+0.4x (x = 0, 2, 4, 6, 8, 10) werden die magnetoelastischen Grosen unter Verwendung der Resonanz-Antiresonanz-methode bestimmt. Hohe Werte von k (der magnetoelastische Koeffizient) sowie vom ΔY-Effekt werden fur einige der Legierungen gefunden, mit Werten bis zu 0,7 fur k und 50% fur ΔY im abgeschreckten Zustand. Noch hohere Werte werden durch Ausgluhen erreicht.
Benzo-18-crown-6 and its lariat ether derivatives as ionophores for potassium, strontium, and lead ion-selective electrodes

Ion-selective microelectrodes were prepared by coating a matrix containing the crown ether benzo-18-crown-6 or one of five polyether ring-substituted benzo-18-crown-6 derivatives on a preconditioned silver wire in a flow cell. Responses of the electrodes toward lithium, sodium, potassium, magnesium, calcium, strontium, and lead were measured. Selectivity coefficients were obtained by the matched potential, fixed interference, and separate solution methods. Compared with benzo-18-crown-6, the nature of the side arm in the lariat ether derivatives was found to influence the selectivities in different ways. For specific ionophores, high selectivities of potassium over lithium, sodium, magnesium, calcium, and strontium, of strontium over magnesium and calcium, and of lead over magnesium, calcium, and strontium were demonstrated.