Optimization of Sesame Oil Extraction by Screw-Pressing at Low Temperature

Box-Behnken designs were used to optimize a process for sesame oil extraction by screw-pressing at low temperature (50 °C). Experimental designs included seed moisture content (SMC), pressing speed (PS), and restriction die (RD) as the main processing parameters. Extractions at pilot plant scale showed a peak in oil recovery (OR, 71.1 ± 2.80%) at 12.3% SMC, 4 mm RD, and 20 rpm PS. Theoretical models were scanned against experimental data in order to scale up the proposed oil extraction process to industrial scale. A fitted model for OR showed a maximum predicted value similar to the highest experimental value (74.4 ± 1.23%) under the following conditions: 8.03% SMC, 10 mm RD, and 20 rpm PS. Chemical quality parameters of oils obtained at both pilot and industrial scales were in the ranges stated in Codex (FAO/WHO) standards for non-refined sesame oil.     

Penalized spline approaches for functional logit regression

The problem of multicollinearity associated with the estimation of a functional logit model can be solved by using as predictor variables a set of functional principal components. The functional parameter estimated by functional principal component logit regression is often nonsmooth and then difficult to interpret. To solve this problem, different penalized spline estimations of the functional logit model are proposed in this paper. All of them are based on smoothed functional PCA and/or a discrete penalty in the log-likelihood criterion in terms of B-spline expansions of the sample curves and the functional parameter. The ability of these smoothing approaches to provide an accurate estimation of the functional parameter and their classification performance with respect to unpenalized functional PCA and LDA-PLS are evaluated via simulation and application to real data. Leave-one-out cross-validation and generalized cross-validation are adapted to select the smoothing parameter and the number of principal components or basis functions associated with the considered approaches.     

Synthesis of a highly hydrophobic silica mesostructure by a modified co-condensation procedure and evaluation of its drug release capability

A highly hydrophobic silica mesostructure was synthesized by a modification on the conventional co-condensation procedure that involved the partial substitution of hexadecytltrimethylammonium, used as mesostructure directing agent, by hexadecyltrimethoxysilane. That modification allowed the production of a highly ordered hexagonal silica mesostructure with the mesopores partially filled with high amounts of hexadecyl chains, covalently bonded to inorganic framework. After extracting the reminiscent template molecules, ibuprofen was loaded into the mesostructure in order to evaluate its drug release properties. The drug loading amount (21 wt%) was comparable to the one reported for MCM-41 with grafted propylamine groups (25 wt%), indicating that C₁₆-chains were not fully compacted occluding the pores. A slow ibuprofen release was observed in simulated body fluid (pH 7.2) by a process controlled by an anomalous transport with contribution of diffusional and relaxational components, according to the Korsmeyer-Peppas kinetics model. That hydrophobic mesostructure produced has the potential of being use as a carrier for low water soluble drugs with an extended delivery effect, but without the disadvantages of co-releasing toxic surfactant molecules or the need of non-toxic specific templates to be prepared.     

A mixed longitudinal and cross-sectional model to forecast the journal impact factor in the field of Dentistry

Scientometrics - In order to estimate the impact factor value for a journal in Dentistry, two sets of variables were considered in this study: the first takes in the longitudinal behavior of the...     

In vitro digestibility of phenolic compounds from edible fruits: could it be explained by chemometrics?

The health benefits of phenolic compounds depend on the ingested amount, molecular diversity and gastrointestinal digestibility. The phenolic profile of eight fruits (blackberry, blueberry, strawberry, raspberry, mulberry, pomegranate, green and red globe grapes) was chemometrically associated with their in vitro digestibility (oral, gastric, intestinal). Extractable phenols, flavonoids and anthocyanins strongly correlated with each other (r ≥ 0.84), proanthocyanidins with anthocyanins (r = 0.62) and hydrolysable phenols with both extractable phenols (r = 0.45) and proanthocyanidins (r = ?0.54). Two principal components explained 93% of the variance [61% (free‐phenols), 32% (bounded‐phenols)], and four clusters were confirmed by hierarchical analysis, based in their phenolic richness (CLT 1‐4: low to high) and molecular diversity. In vitro digestibility of extractable phenols and flavonoids was blackberry (CLT‐4)> raspberry (CLT‐2)> red grape (CLT‐1) related to their phenolic richness (r ≥ 0.96; P < 0.001), but anthocyanins’ digestibility was pH‐dependent. Chemometrics is useful to predict the in vitro digestibility of phenolic compounds in the assayed fruits.     

用于描述三元水醇系统汽液平衡的活度系数模型

In this study, three semipredictive activity coefficient models: Wilson, non-random-two liquid model (NRTL), and universal quasi-chemical model (UNIQUAC), have been used for modeling vapor-liquid equilibrium properties of ternary mixtures that include substances found in alcoholic distillation processes of wine and musts. In particular, vapor-liquid equilibrium in ternary mixtures containing water + ethanol + congener has been modeled using parameters obtained from binary and ternary mixture data. The congeners are substances that although present in very low concentrations, of the order of part per million, are important enological parameters. The results given by these different models have been compared with literature data and conclusions about the accuracy of the models studied are drawn, recommending the best models for correlating and predicting phase equilibrium properties of this type of mixtures.     

A New View of Relationships of the N–N Bond Dissociation Energies of Cyclic Nitramines. Part II. Relationships with Impact Sensitivity

The values of bond dissociation energies, BDE, of the weakest N–N bonds and total energies, E_total, of molecules have been calculated for 14 cyclic nitramines by means of the UB3LYP/6-31G? and UB3LYP/6-31 + G? // PM3 methods. The relationships found between the BDE values and logarithms of impact sensitivity of these nitramines, expressed as drop energy, E_dr, are not unambiguous. Replacement of these BDE values by the BDE/E_total ratio has not resulted in any simplification of the said relationships, but their quality improved, particularly with application of the UB3LYP/6-31 + G? // PM3 (UHF) method. The reason of ambiguity of the relationships found mainly lies in real conformation of the respective molecules and intermolecular force effects in real molecular crystals, which are included in neither of the two calculation methods.     

Correlation of film structure and molecular oxygen reduction at nitrogen doped amorphous carbon thin film electrochemical electrodes

Nitrogen doped amorphous carbon (a-C:N) thin film electrodes with a range of film structures have been deposited using a filtered cathodic vacuum arc system. The correlation between film structure and electro-reduction of molecular oxygen in aqueous media at the electrodes has been explored. In aqueous 0.1 M NaOH, dioxygen reduction is inhibited at all the a-C:N electrodes compared with that at glassy carbon electrodes. The potential of the dioxygen reduction current peak shifts negatively at a-C:N electrodes as the sp³ C fraction in the a-C:N materials increases, while the current peak height decreases simultaneously. The a-C:N electrodes possess high sensitivity for investigating the mechanism of dioxygen reduction. It was found that the catalytic H₂O₂ reduction to H₂O on carbon materials is attributed to oxygen species at sp² C sites.