QSPR studies on the photoinduced-fluorescence behaviour of pharmaceuticals and pesticides

Fluorimetric analysis is still a growing line of research in the determination of a wide range of organic compounds, including pharmaceuticals and pesticides, which makes necessary the development of new strategies aimed at improving the performance of fluorescence determinations as well as the sensitivity and, especially, the selectivity of the newly developed analytical methods. In this paper are presented applications of a useful and growing tool suitable for fostering and improving research in the analytical field. Experimental screening, molecular connectivity and discriminant analysis are applied to organic compounds to predict their fluorescent behaviour after their photodegradation by UV irradiation in a continuous flow manifold (multicommutation flow assembly). The screening was based on online fluorimetric measurement and comprised pre-selected compounds with different molecular structures (pharmaceuticals and some pesticides with known ‘native’ fluorescent behaviour) to study their changes in fluorescent behaviour after UV irradiation. Theoretical predictions agree with the results from the experimental screening and could be used to develop selective analytical methods, as well as helping to reduce the need for expensive, time-consuming and trial-and-error screening procedures.     

The Log-Linear Birnbaum-Saunders Power Model

In this paper the sinh-power model is developed as a natural follow up to the log-linear Birnbaum-Saunders power model. The class of models resulting, incorporates the sinh-power-normal model, the ordinary sinh-normal model and the log-linear Birnbaum-Saunders model (Rieck and Nedelman, Technometrics 33:51–60, 1991). Maximum likelihood estimation is developed with the Hessian matrix used for standard error estimation. An application is reported for the data set on lung cancer studied in Kalbfleisch and Prentice (2002), where it is shown that the log-linear Birnbaum-Saunders power-normal model presents better fit than the log-linear Birnbaum-Saunders model. Another application is devoted to a fatigue data set previously analyzed in the literature. A nonlinear Birnbaum-Saunders power-normal model is fitted to the data set, with satisfactory performance.     

Application of thermal analysis for evaluating the digestion of microwave pre-treated sewage sludge

The effect of microwave pre-treatment (MwP) on anaerobic digestion of sewage sludge was studied by means of thermal analysis and evolved gas analysis. The effect of the pre-treatment at low energy input (<1000 kJ L^?1) on sludge solubilisation was studied with the aid of response surface methodology. The pre-treatment process was subsequently studied at energies of 488–2700 kJ L^?1 to evaluate the improvement in biogas production under mesophilic conditions. Organic matter modifications were studied using a Setaram TGA92 analyser at atmospheric pressure coupled to an MSC200 quadrupole mass spectrometer from Balzers. Particle size analysis was carried out using a Laser Diffraction Particle Size Analyser LS 13 320 Beckmann Coulter for evaluating the effect of MwP on sludge particles. Results showed an increase in organic matter solubilisation with the increase in the energy applied. Modifications in the specific surface area of the organic matter due to the MwP resulted in increments in methane yields. However, an accumulation of complex compounds was observed in thermal profiles at the maximum energy input (2700 kJ L^?1). Semi-continuous digestion experiments were evaluated using as substrate pre-treated sludge at the optimum energy value (975 kJ L^?1). Results showed a significant increase in methane yield (43 %) when evaluating the process at hydraulic retention times (HRTs) of 25–10 days.     

Some classes of operators with symbol on the Lipschitz space of a tree

In this paper, we expand the study of the multiplication operators on the Lipschitz space of a tree begun in Colonna and Easley (Integral Equ Oper Theory 68:391–411, 2010) by focusing on their adjoint acting on a certain separable subspace of the Lipschitz space whose dual is isometrically isomorphic to \(\mathbf L^1\). We then study the properties of two useful operators \(\nabla \) and \(\Delta \) and use them (along with the multiplicative symbol \(\psi \)) to define the Toeplitz operator \(T_\psi \) on the space \(\mathbf L^p\) for \(1\le p \le \infty \). We give conditions for its boundedness and study its point spectrum.     

Heuristic solution approaches for the maximum minsum dispersion problem

The Maximum Minsum Dispersion Problem (Max-Minsum DP) is a strongly NP-Hard problem that belongs to the family of equitable dispersion problems. When dealing with dispersion, the operations research literature has focused on optimizing efficiency-based objectives while neglecting, for the most part, measures of equity. The most common efficiency-based functions are the sum of the inter-element distances or the minimum inter-element distance. Equitable dispersion problems, on the other hand, attempt to address the balance between efficiency and equity when selecting a subset of elements from a larger set. The objective of the Max-Minsum DP is to maximize the minimum aggregate dispersion among the chosen elements. We develop tabu search and GRASP solution procedures for this problem and compare them against the best in the literature. We also apply LocalSolver, a commercially available black-box optimizer, to compare our results. Our computational experiments show that we are able to establish new benchmarks in the solution of the Max-Minsum DP.     

On the set of elasticities in numerical monoids

In an atomic, cancellative, commutative monoid S, the elasticity of an element provides a coarse measure of its non-unique factorizations by comparing the largest and smallest values in its set of factorization lengths (called its length set). In this paper, we show that the set of length sets \({\mathcal {L}}(S)\) for any arithmetical numerical monoid S can be completely recovered from its set of elasticities R(S); therefore, R(S) is as strong a factorization invariant as \({\mathcal {L}}(S)\) in this setting. For general numerical monoids, we describe the set of elasticities as a specific collection of monotone increasing sequences with a common limit point of \(\max R(S)\).     

Some asymptotic limits of reaction–diffusion systems appearing in reversible chemistry

This paper concerns reaction–diffusion systems consisting of three or four equations, which come out of reversible chemistry. We introduce different scalings for those systems, which make sense in various situations (species with very different concentrations or very different diffusion rates, chemical reactions with very different rates, etc.). We show how recently introduced mathematical tools allow to prove that the formal asymptotics associated to those scalings indeed hold at the rigorous level.     

Brownian Paths Homogeneously Distributed in Space: Percolation Phase Transition and Uniqueness of the Unbounded Cluster

We consider a continuum percolation model on \(\mathbb {R}^d\), \(d\ge 1\). For \(t,\lambda \in (0,\infty )\) and \(d\in \{1,2,3\}\), the occupied set is given by the union of independent Brownian paths running up to time t whose initial points form a Poisson point process with intensity \(\lambda >0\). When \(d\ge 4\), the Brownian paths are replaced by Wiener sausages with radius \(r>0\). We establish that, for \(d=1\) and all choices of t, no percolation occurs, whereas for \(d\ge 2\), there is a non-trivial percolation transition in t, provided \(\lambda \) and r are chosen properly. The last statement means that \(\lambda \) has to be chosen to be strictly smaller than the critical percolation parameter for the occupied set at time zero (which is infinite when \(d\in \{2,3\}\), but finite and dependent on r when \(d\ge 4\)). We further show that for all \(d\ge 2\), the unbounded cluster in the supercritical phase is unique. Along the way a finite box criterion for non-percolation in the Boolean model is extended to radius distributions with an exponential tail. This may be of independent interest. The present paper settles the basic properties of the model and should be viewed as a springboard for finer results.