Miracle-dz/UniFAR-FTUs huggingface dataset:
Studies on the applicability of artificial neural network (ANN) in continuous stirred ultrafiltration

An artificial neural network model of a continuous stirred ultrafiltration process, is proposed in the present study, which is able to predict permeate volumetric flux and permeate concentration at different bulk concentration, stirrer speed, pressure and time. Because of the complexity in generalization of the phenomenon of ultrafiltration by any mathematical model, the neural network proves to be a very promising method for the purpose of process simulation. The network uses the Backpropagation Algorithm for evaluating the connection strengths, representing the correlations between inputs (bulk concentration, stirrer speed, pressure and time) and output (permeate concentration and flux). The network employed in the present study uses four input nodes corresponding to the operating variables, and two output nodes corresponding to the measurement of the performance of the network (flux and permeate concentration). Experiments were performed to constitute the learning databases for the continuous stirred ultrafiltration process using PEG-6000 solute, and cellulose acetate membrane of 5000 MWCO. The network employed in the present study uses two hidden layers, with the optimum number of nodes being thirty and twenty. A leaning rate of 0.3, and momentum factor of 0.4 was used. The results predicted by the model were in good agreement with the experimental data, and the average deviations for all the cases are found to be well within ±10 %.
Enantioseparation of α-Quaternary Amino Amides by Capillary Electrophoresis with Human Serum Albumin

Abstract Enantiomers of nine α-quaternary phenyl amino amides were synthesized and separated for the first time by capillary electrophoresis (CE). Human serum albumin (HSA) was selected as a useful anionic chiral selector by the aid of electrostatic interaction between the anionic selector and the cationic solutes. Partial-filling technique and linear polyacrylamide-coated capillaries were employed so that high concentration of HSA could be used to achieve high resolution without the loss of detection sensitivity. HSA concentration and buffer pH were shown critical and have to be optimized. It was found the hindrance effect of substituent played important role in enantioseparation.
Controlling the Growth Regime of Polyelectrolyte Multilayer Films: Changing from Exponential to Linear Growth by Adjusting the Composition of Polyelectrolyte Mixtures

When multilayer films are built up with polycations and polyanions, their thickness can grow either linearly or exponentially with the number of deposited layer pairs, depending for example on the nature of the polyelectrolytes used. We investigate in the present work the construction of a film using a binary mixture of polyanions as polyanion solution. The two anionic components are chosen such that one of them causes the film to grow linearly while the other causes the film to grow exponentially. It is observed that a mixture of both components leads to a hybrid growth law, depending on its composition. At the beginning of the construction, the thickness of the film increases exponentially with the number of deposited bilayers. Once a given thickness is reached, one observes the crossover to a linear growth regime. This finding is discussed on the basis of the diffusion coefficients of the polyanions that are assumed to diffuse “in” and “out” of the film.
Development and application of estradiol sensor based on layer-by-layer assembling technique

A simple strategy for the modification of disposable combination graphite-clay electrode, pencil graphite electrode (PGE), by multi-walled carbon nanotube–gold nanoparticle (MWNT–GNP) composite multilayers was proposed as a sensor to determine estradiol. The modification was carried out by the layer-by-layer (LBL) assembling of polyethyleneimine (PEI), decorated GNPs and polyacrylic acid (PAA) functionalised MWNTs via electrostatic interactions on a negatively charged PGE. The resulting MWNT–GNP multilayer modified PGE (MWNT–GNP/PGE) exhibited a sensitive electrochemical response towards the oxidation of estradiol at 0.90 V. Under optimal working conditions, the oxidation current of estradiol at MWNT–GNP/PGE increased linearly with its concentration in the range 7.0 × 10−8–4.2 × 10−5 mol l−1, with a low-detection limit of 1.0 × 10−8 mol l−1 for 200 s accumulation at an open circuit. This sensor was successfully applied to the detection of estradiol in blood serums.
Macroscopic models of aqueous solutions : biological and chemical applications

A theoretical approach to the treatment of solute-solvent interactions is described. The solute is described as a low dielectric cavity immersed in a dielectric continuum. However, the cavity is not assigned a simple geometric form but rather is determined from the van der Waals envelope of the molecule. Real and partial charges are placed on atomic nuclei as in any molecular mechanics force field. Dielectric and ionic strength effects are obtained through numerical solutions to the Poisson-Boltzmann equation, which has proved to be remarkably accurate for a wide range of applications
HERMeS: A second generation approach to the automatic analysis of two‐dimensional electrophoresis gels Part I: Data acquisition

In this series of papers, we describe the computer system we have developed for two‐dimensional (2‐D) gel analysis. Here the acquisition part of the system is described and a set of criteria able to measure the overall performance of the system is presented. These criteria are essentially based on frequency domain considerations using Fourier transforms. We show that the transfer function characteristics of the input system must be carefully checked to avoid any image distortion; we propose an easily computed criterion to obtain setting conditions giving a correct system response. These features are discussed considering the specificity of the 2‐D gel images that can be well modeled by a multi‐Gaussian surface. Then the visualization device and its main abilities to treat and modify the aspect of the images are presented. Statistical functions using second‐order image histograms are introduced. They can be used to look at the general aspect of the images, as a global and accurate criterion for quality checking. For this purpose, covariance, entropy and inertia have been found to be most suitable. Second‐order histograms give additional information on image anisotropy and can direct the user towards the convenient values of the parameters for the subsequent treatments. Coding is considered from both the point of view of image compression and image sending throughout a computer network. An efficient code protecting all the image informations is suggested and discussed.
Temperature Polarization Coefficients in Membrane Distillation

Membrane distillation experiments have been carried out by using two Gelman PTFE porous hydrophobic membranes and various sodium chloride aqueous solutions. The influence of stirring rate on the experimental results has been discussed by means of the so-called temperature polarization coefficient. The influence of the remaining relevant parameters, such as solute concentration, mean temperature, and bulk temperature difference has been analyzed
Phase Equilibria in Systems Involving the Rare-Earth Oxides. Part I. Polymorphism of the Oxides of the Trivalent Rare-Earth Ions

The polymorphic relationships of the pure rare-earth oxides have been reinvestigated using X-ray diffraction methods for identification of phases. The oxides of the trivalent rare earth ions crystallize in three different types: A, B, and C. Each oxide has only one truly stable polymorph: La2O3, Ce2O3, Pr2O3, and Nd2O3 belong to the A type; Sm2O3, Eu2O3, and Gd2O3 to the B type; Tb2O3, Dy2O3, Ho2O3, Er2O3, Tm2O3, Yb2O3, and Lu2O3 to the C type. In addition Nd2O3, Sm2O3, Eu2O3, and Gd2O3 have low-temperature, apparently metastable, C-type polymorphs. The low-temperature form inverts irreversibly to the stable form at increasingly higher temperatures for decreasing cation radius.
Evaluating a novel application of optical fibre evanescent field absorbance: rapid measurement of red colour in winegrape homogenates

Silica optical fibres were used to measure colour (mg anthocyanin/g fresh berry weight) in samples of red wine grape homogenates via optical Fibre Evanescent Field Absorbance (FEFA). Colour measurements from 126 samples of grape homogenate were compared against the standard industry spectrophotometric reference method that involves chemical extraction and subsequent optical absorption measurements of clarified samples at 520 nm. FEFA absorbance on homogenates at 520 nm (FEFA520h) was correlated with the industry reference method measurements of colour (R2 = 0.46, n = 126). Using a simple regression equation colour could be predicted with a standard error of cross-validation (SECV) of 0.21 mg/g, with a range of 0.6 to 2.2 mg anthocyanin/g and a standard deviation of 0.33 mg/g. With a Ratio of Performance Deviation (RPD) of 1.6, the technique when utilizing only a single detection wavelength, is not robust enough to apply in a diagnostic sense, however the results do demonstrate the potential of the FEFA method as a fast and low-cost assay of colour in homogenized samples.
Selective Removal of As, Sb, Se and Be from Water Streams; Screening of Uptake Mechanisms and Sorbent-types

The selective uptake of above mentioned contaminant species was investigated and the efficient operation conditions (uptake mechanism and a sorbent type) were found: a) polymeric glucitol Sorbent is suitable to form a diol-complex with Sb-oxoanions; b) •g granulated ferric hydroxide•htakes up efficiently Sb, Se, As and Be by coordination to Fe3+; c) seaweed composite biosorbent, preloaded by Fe3+, is suitable for As ,Sb, W uptake by dual mechanism (diol-complex + coordination to Fe3+) under fixed bed column operation; d) preferential uptake of AsF6over SO42is achieved by weak base anion exchanger. All evaluated sorbents can be regenerated with except of •g granulated ferric hydroxide•h.
Three-dimensional monolayers: Nanometer-sized electrodes of alkanethiolate-stabilized gold cluster molecules

Rotated disk electrode voltammetry is described for CH2Cl2 solutions of cluster molecules with nanometer-sized gold cores and stabilizing ligand shells consisting of mixed monolayers of octanethiolate and ω-ferrocenyloctanethiolate ligands in molar ratios ranging from 2:1 to 24:1. Voltammograms for the cluster molecules exhibit a ferrocene oxidation wave with a limiting current that is under hydrodynamic mass transport control. The current−potential curves preceding (“prewave”) and following (“postwave”) the ferrocene wave, which are ideally flat, are decidedly sloped. The Δi/ΔE slopes are proportional to the square root of electrode rotation rate, i.e., are also under hydrodynamic control. The Δi/ΔE slopes are due to the charging of the electrical double layers of the cluster molecules, showing them to act as diffusing, molecule-sized “nanoelectrodes”. A theoretical analysis is presented of the transport control of the double layer charging. Possible reasons that the values of the cluster molecule capaci.
Multiscale simulation of silicon film growth

The modeling approach (multiscale) linking the different scales encountered in simulating industrial growth processes from the vapor phase of interest for the silicon based microelectronics is here addressed. The final aim is linking the materials and devices performances to the operational parameters of the production techniques. (© 2005 WILEY‐VCH Verlag GmbH & Co. KGaA, Weinheim)
Controllable Synthesis of PbSe Nanostructures and Growth Mechanisms

Octopod-like PbSe structures with eight symmetric arms of 1.0−3.0 µm in length have been hydrothermally synthesized without any surfactant. Keeping the other conditions the same, only by changing the molar ratio of NaOH/Pb(NO3)2 from 40 to 5, quasi-spherical nanoparticles were obtained. As poly(vinyl pyrrolidone) (PVP) was added, single-crystal PbSe nanosheets of 20−60 nm in thickness and 0.5−5.0 µm in-plane sizes can be formed. Similarly, by changing the molar ratio of NaOH/Pb(NO3)2 from 40 to 5, the nanocubes of ∼70 nm in edge length were formed. The possible growth mechanisms for the nanosheets and octopod-like structures of PbSe are discussed on the basis of transmission electron microscopy and scanning electron microscopy analysis from the time-dependent experiments.
Essential Oil Analysis of Spilanthes acmella Murr. Fresh Plants from Southern India

Abstract The essential oil of the fresh plant of Spilanthes acmella Murr. from southern India was investigated by GC and GC/MS. More than 45 components have been identifi ed including (E)-2-hexenol (25.7%), 2-tridecanone (13.1%), germacrene D (11.1%), hexanol (11.0%), β-caryophyllene (10.8%) and (Z)-3-hexenol (5.1%) as signifi cantly dominating compounds. Additional components, responsible for the characteristic aroma impressions of this sample are especially C6-C9 derivatives, mono- and sesquiterpenes.
Stereocontrolled Construction of the 3,4‐Dihydrothiacarbazol‐2(9H)‐one Skeleton by Using Bifunctional Squaramide‐Catalyzed Cascade Reactions

An efficient approach for the stereocontrolled construction of the 3,4-dihydrothiacarbazol-2(9H)-one skeleton has been developed. In the presence of a bifunctional squaramide catalyst that was derived from L-tert-leucine, the asymmetric tandem Michael/thiolysis reactions of 9-methylindoline-2-thiones and N-alkynoylphthalimides proceeded efficiently to furnish the desired 3,4-dihydrothiacarbazol-2(9H)-one derivatives in satisfactory yields with high levels of enantioselectivity (up to 98 % ee).
Resonance effects in the 5σ−1 photoionization channel of CO

Vibrational branching ratios and photoelectron angular distributions are reported for the 5σ−1 photoionization channel of CO in the range 16 eV<hν<45 eV. Striking non‐Franck–Condon effects are observed in both the branching ratios and angular distributions as a result of various autoionizing states and a σ shape resonance that lie in this spectral range. The goal of the present measurement was to observe definitive evidence for the σ shape resonance via its non‐Franck–Condon effects on the vibrational ionization channels. Guided by recent calculations [Smith, Lynch, and McKoy, J. Chem. Phys. 85, 6455 (1986)], we examined the broad structure in the vibrational branching ratios and angular distributions in the range 25 eV <hν<40 eV. There, we found clear evidence for the σ shape resonance in the quantities β(v+=0 and 1) and σ(v+=2)/σ(v+=0). Substantial differences between theory and experiment for the σ(v+=1)/σ(v+=0) branching ratio, however, serve to define the limitations of the current single‐channel pic.
Growing of SbOxS1-xI crystals and investigation of vibrational spectra in the phase transition region

SbOxS1−xI (x = 0−0.5) crystals have been grown from the vapour phase. Reflection spectra of the SbOxS1−xI (x = 0.2) crystals were studied by a modernized Fourier spectrometer at E‖c. Using an improved Kramers–Kronig technique with two confining spectral limits, the spectra of optical constants and optical functions were calculated. The vibrational frequencies ωL and ωT have been evaluated. The vibrational frequencies of SbOxS1−xI (x = 0.2) chains in different phases have been calculated in the harmonic approximation. The theoretical results are compared with experimental data.
Lymphoma Prognostication from Expression Profiling Using a Combination Method of Boosting and Projective Adaptive Resonance Theory

In the present study, we developed the PART-robustBFCS method modified from PART-BFCS. This modeling was performed by using a bagging algorithm. In this algorithm, boosting result was assessed by using the data except one for model construction in order to repress the overfitting by modeling. We applied this method to the analysis of microarray data for the subclass identification of diffuse large B-cell lymphoma (DLBCL) patients. The results of our methods were superior to those of various other methods. The prediction accuracies were 75% for PART-BFCS and 79% for PART-robustBFCS.
Chemical composition of the volatile fractions from wild and in vitro plants of Anemia tomentosa var. anthriscifolia (Pteridophyta)

Anemia tomentosa var. anthriscifolia is a very aromatic fern with ornamental potential. The major constituent of the volatile fraction of this plant is the triquinane sesquiterpene (-)-9-epi-presilphiperfolan-1-ol, which displays in vitro antibacterial activity against Mycobacterium tuberculosis. In order to investigate the chemical composition of this volatile fraction in relation to their triquinane sesquiterpenes upon in vitro multiplication, the tissue culture of this plant was established. Gametophytes and early sporophytes were successfully developed from spores inoculated in MS medium without growth regulators. Volatiles of both in vitro and wild plants were extracted by simultaneous distillation and extraction (SDE) and analyzed by gas chromatography/flame ionization detector (GC/FID) and GC–mass spectrometry (GC/MS). Twenty-seven constituents were evidenced in the volatiles of the wild plant, accounting for 93.4% of its total composition, whereas only seven constituents accounted for 97.0% of the total composition of the volatiles of the in vitro plants, respectively. The volatiles from the in vitro plants were composed mainly of monoterpenes (79%), whereas those of the wild plants comprised mostly sesquiterpenes (97.5%). The major constituents from in vitro plants are α-pinene (20.7%), trans-pinocarveol (31.0%) and pinocarvone (27.3%), whereas the major constituents from wild plants are silphiperfol-6-ene (11.7%), 9-epi-presilphiperfolan-1-ol (31.3%) and presilphiperfolan-8-ol (21.2%).
Energy partitioning in association processes

In this work, the partition method introduced by Melo and Ramos has been extended to enable the decomposition of the stabilization energies associated with molecular association processes into physical meaningful components (conformational rearrangement, nonbonding, bonding, and polarization plus charge transfer). This partition scheme, within a semiempirical formalism, enables a complete separability of the above-mentioned components. The molecular system has also been partitioned into perturbed and bulk regions, defined as flexible variable-size entities. This procedure enables one to evaluate the range of the perturbation originated by an association process. Several association processes (covalent and noncovalent) have been studied using this methodology. The results obtained enable us to conclude that the current decomposition scheme can be used for understanding the cohesive phenomena. © 2005 Wiley Periodicals, Inc. Int J Quantum Chem, 2005
Remote preparation of three-particle GHZ-class states

A scheme is presented for remote state preparation of three-particle GHZclass states by using a Bell state and an asymmetric W state as the quantum channel. In the scheme, the success probability of preparation and classical communication cost are calculated. In general, Bob can successfully prepare the initial state with the probability 1/4 and consume 1/4 classical bits. However, in special situations the success probability of preparation can reach 1/2 or even 1 after consuming a little additional classical bits. PACS: 03.67. Hk, 03.67. -a, 03.65. -w
SELENOMALTOL -SYNTHESIS, SPECTROSCOPY AND THEORETICAL CALCULATIONS

- Synthesis and structure of the seleno derivative of maltol (selenomaltol) is described. Structural and energetical properties of possible selenomaltol structures have been calculated at the B1LYP/6-311++G(d,p) level. The lowest energies are always predicted for the keto-enol tautomer. To verify obtained results several standard experimental methods, namely: elemental analysis, mass spectrometry, infrared and NMR spectroscopies and X-ray crystallography have been used. Investigation of IR and NMR spectra clearly indicate that the oxygen atom of exocyclic keto group on maltol was replaced by selenium. Experimental crystallographic results support this conclusion.
Usefulness of field desorption mass spectrometry in determining molecular masses of carotenoids, natural carotenoid derivatives and their chemical derivatives

Field desorption (FD) mass spectrometry was applied to the determination of the molecular masses of carotenoids, natural carotenoid derivatives and their chemical derivatives. All the carotenoids examined gave the molecular ion as the base peak with negligible fragment ions. Carotenoid glucoside and its fatty acid monoester were successfully determined without acetylation, whereas carotenoic acids (carboxylate and sulphate) needed to be converted into methyl esters prior to analysis. The applicable ranges of molecular masses and polarity were very wide. In addition, carotenoid glycoside gave only [M]+˙ without [M + H]+˙ and [M + cation]+˙. The numbers of carbonyl groups, primary and/or secondary hydroxyl groups and total hydroxyl groups could be directly determined according to the increase in mass units of the carotenoids after chemical reduction, acetylation and trimethylsilylation, respectively. Owing to the negligible fragment ions, FD analysis was also suitable for carotenoids containing small amounts of impurities or other carotenoids. Hence this technique is useful for determining the molecular masses of carotenoids and the number of modifiable groups in carotenoids.
Interaction of amorphous fluoropolymer with metal

The bonding structure of an amorphous fluoropolymer, AF 1600, with Al, Ag, Au, and Cu were examined using x‐ray photoelectron spectroscopy. 100 A thick films of AF 1600 were deposited on various metal films. AlF3 was found at the AF 1600/Al interface. F detached from the −CF3 functional group of the AF 1600, diffused into the Al/Al2O3 matrix and formed AlF3. The diffusion depth of F is estimated to be ≳150 A. An Al film was evaporated onto an AF 1600 film. The Al film was then mechanically peeled off and the remaining polymer surface examined. AlF3 was again found. For the spin‐on AF 1600 film on Ag, Au, and Cu, no chemical reaction between the metal and the polymer were found.