Efficiently finding the optimum number of clusters in a dataset with a new hybrid differential evolution algorithm: DELA

Clustering algorithms, a fundamental base for data mining procedures and learning techniques, suffer from the lack of efficient methods for determining the optimal number of clusters to be found in an arbitrary dataset. The few methods existing in the literature always use some sort of evolutionary algorithm having a cluster validation index as its objective function. In this article, a new evolutionary algorithm, based on a hybrid model of global and local heuristic search, is proposed for the same task, and some experimentation is done with different datasets and indexes. Due to its design, independent of any clustering procedure, it is applicable to virtually any clustering method like the widely used \(k\)-means algorithm. Moreover, the use of non-parametric statistical tests over the experimental results, clearly show the proposed algorithm to be more efficient than other evolutionary algorithms currently used for the same task.     

Convergence speed in multi‐objective metaheuristics: Efficiency criteria and empirical study

Solving optimization problems using a reduced number of objective function evaluations is an open issue in the design of multi‐objective optimization metaheuristics. The usual approach to analyze the behavior of such techniques is to choose a benchmark of known problems, to perform a predetermined number of function evaluations, and then, apply a set of performance indicators in order to assess the quality of the solutions obtained. However, this sort of methodology does not provide any insights of the efficiency of each algorithm. Here, efficiency is defined as the effort required by a multi‐objective metaheuristic to obtain a set of non‐dominated solutions that is satisfactory to the user, according to some pre‐defined criterion. Indeed, the type of solutions of interest to the user may vary depending on the specific characteristics of the problem being solved. In this paper, the convergence speed of seven state‐of‐the‐art multi‐objective metaheuristics is analyzed, according to three pre‐defined efficiency criteria. Our empirical study shows that SMPSO (based on a particle swarm optimizer) is found to be the best overall algorithm on the test problems adopted when considering the three efficiency criteria. Copyright © 2010 John Wiley & Sons, Ltd.     

Electrospinning of poly (2-ethyl-2-oxazoline)

Poly (2-ethyl-2-oxazoline) (PEOZ) is one of the commercial members of a family of materials that have shown significant application potential in a large number of technological contexts, most of them related with biomedical problems where water-soluble polymer systems are highly desirable. Polymeric fibers with diameters in the 200–800 nm range of PEOZ were prepared by electrospinning of its water solutions. Processing and solution parameters effects on the morphology and the diameter of the fibers were investigated. SEM results showed that the polymer concentration and the applied voltage might be used as variables to control the morphology and the diameter of the electrospun fibers. Solutions of the same polymer in other two organic solvents (N,N-dimethylformamide (DMF) and tetrahydrofurane (THF)) were also processed by the same technique but without the promising results of the water solutions.     

Swarm intelligence for traffic light scheduling: Application to real urban areas

Congestion, pollution, security, parking, noise, and many other problems derived from vehicular traffic are present every day in most cities around the world. The growing number of traffic lights that control the vehicular flow requires a complex scheduling, and hence, automatic systems are indispensable nowadays for optimally tackling this task. In this work, we propose a Swarm Intelligence approach to find successful cycle programs of traffic lights. Using a microscopic traffic simulator, the solutions obtained by our algorithm are evaluated in the context of two large and heterogeneous metropolitan areas located in the cities of Málaga and Sevilla (in Spain). In comparison with cycle programs predefined by experts (close to real ones), our proposal obtains significant profits in terms of two main indicators: the number of vehicles that reach their destinations on time and the global trip time.     

Altered Fatty Acid Metabolism-Related Gene Expression in Liver from Morbidly Obese Women with Non-Alcoholic Fatty Liver Disease

Lipid accumulation in the human liver seems to be a crucial mechanism in the pathogenesis and the progression of non-alcoholic fatty liver disease (NAFLD). We aimed to evaluate gene expression of different fatty acid (FA) metabolism-related genes in morbidly obese (MO) women with NAFLD. Liver expression of key genes related to de novo FA synthesis (LXRα, SREBP1c, ACC1, FAS), FA uptake and transport (PPARγ, CD36, FABP4), FA oxidation (PPARα), and inflammation (IL6, TNFα, CRP, PPARδ) were assessed by RT-qPCR in 127 MO women with normal liver histology (NL, n = 13), simple steatosis (SS, n = 47) and non-alcoholic steatohepatitis (NASH, n = 67). Liver FAS mRNA expression was significantly higher in MO NAFLD women with both SS and NASH compared to those with NL (p = 0.003, p = 0.010, respectively). Hepatic IL6 and TNFα mRNA expression was higher in NASH than in SS subjects (p = 0.033, p = 0.050, respectively). Interestingly, LXRα, ACC1 and FAS expression had an inverse relation with the grade of steatosis. These results were confirmed by western blot analysis. In conclusion, our results indicate that lipogenesis seems to be downregulated in advanced stages of SS, suggesting that, in this type of extreme obesity, the deregulation of the lipogenic pathway might be associated with the severity of steatosis.     

Formic acid decomposition on Au catalysts: DFT,microkinetic modeling,and reaction kinetics experiments

A combined theoretical and experimental approach is presented that uses a comprehensive mean‐field microkinetic model, reaction kinetics experiments, and scanning transmission electron microscopy imaging to unravel the reaction mechanism and provide insights into the nature of active sites for formic acid (HCOOH) decomposition on Au/SiC catalysts. All input parameters for the microkinetic model are derived from periodic, self‐consistent, generalized gradient approximation (GGA‐PW91) density functional theory calculations on the Au(111), Au(100), and Au(211) surfaces and are subsequently adjusted to describe the experimental HCOOH decomposition rate and selectivity data. It is shown that the HCOOH decomposition follows the formate (HCOO) mediated path, with 100% selectivity toward the dehydrogenation products (CO₂ + H₂) under all reaction conditions. An analysis of the kinetic parameters suggests that an Au surface in which the coordination number of surface Au atoms is ≤4 may provide a better model for the active site of HCOOH decomposition on these specific supported Au catalysts. © 2014 American Institute of Chemical Engineers AIChE J, 60: 1303–1319, 2014     

Thermophiles as Potential Source of Novel Endotoxin Antagonists: the Full Structure and Bioactivity of theLipo‐oligosaccharide from Thermomonas hydrothermalis

Thermomonas hydrothermalis is a Gram‐negative thermophilic bacterium that is able to live at 50 °C. This ability is attributed to chemical modifications, involving those to bacterial cell‐wall components, such as proteins and (glyco)lipids. As the main component of the outer membrane of Gram‐negative bacteria, lipopolysaccharides (LPSs) are exposed to the environment, thus they can undergo structural chemical changes to allow thermophilic bacteria to live at their optimal growth temperature. Furthermore, as one of the major target of the eukaryotic innate immune system, LPS elicits host immune response in a structure‐dependent mode; thus the uncommon chemical features of thermophilic bacterial LPSs might exert a different biological action on the innate immune system—an antagonistic effect, as shown in studies of LPS structure–activity relationship in the ongoing research into antagonist LPS candidates. Here, we report the complete structural and biological activity analysis of the lipo‐oligosaccharide isolated from Thermomonas hydrothermalis, achieved by a multidisciplinary approach (chemical analysis, NMR, MALDI MS and cellular immunology). We demonstrate a tricky and interesting structure combined with a very interesting effect on human innate immunity.     

Ambient ionization mass spectrometry applied to new psychoactive substance analysis

In the past decade a plethora of drugs with similar effects to controlled psychoactive drugs, like cannabis, amfetamine (amphetamine), or lysergic acid diethylamide, have been synthesized. These drugs can collectively be classified under the term new psychoactive substances (NPS) and are used for recreational purposes. The novelty of the substances, alongside the rapid rate of emergence and structural variability, makes their detection as well as their legal control highly challenging, increasing the demand for rapid and easy-to-use analytical techniques for their detection and identification. Therefore, interest in ambient ionization mass spectrometry applied to NPS has grown in recent years, which is largely because it is relatively fast and simple to use and has a low operating cost. This review aims to provide a critique of the suitability of current ambient ionization techniques for the analysis of NPS in the forensic and clinical toxicology fields. Consideration is given to analytical performance and ease of implementation, including ionization efficiency, selectivity, sensitivity, quantification, analyte chemistry, molecular coverage, validation, and practicality.     

Pile burning of cutting debris in stands of hazel (Corylus avellana): An experimental study of smouldering combustion towards the validation of a burning protocol

Smouldering combustion in burning piles was experimentally investigated by studying temperature changes in six piles of 2 m of diameter of cutting debris of hazel (Corylus avellana) for three days after extinction. The piles were monitored using an IR camera and K-type thermocouples. The experiment was designed in order to study how the maximum temperature of the charcoal might be influenced by the individual and interaction effects of both the quality of extinction and the elapsed time until the start of extinction of the piles. The piles that were properly extinguished (i.e. using a high-pressure, homogeneously distributed water flow of 50 l/min for 4 min) had a uniform temperature profile and did not have significant hot spots. The temperature reached equilibrium with the environment in less than 10 h after extinction. In contrast, a smouldering front moved throughout the poorly extinguished piles, which had a wide temperature distribution and hot spots of up to 700 °C. A simulation of windy conditions after three days of experiments on a poorly extinguished pile showed that the reactivation of charcoal combustion was possible. It gave a high-risk scenario to cause a wildfire, with hot smouldering embers being transported by wind flow. The results are of interest to improve pile burning protocols so that the number of wildfires caused by such practices may be reduced.     

Water Resources Assessment at Piracicaba,Capivari and Jundiaí River Basins: A Dynamic Systems Approach

The Piracicaba, Capivari, and Jundiaí River Basins (RB-PCJ) are mainly located in the State of São Paulo, Brazil. Using a dynamics systems simulation model (WRM-PCJ) to assess water resources sustainability, five 50-year simulations were run. WRM-PCJ was developed as a tool to aid decision and policy makers on the RB-PCJ Watershed Committee. The model has 254 variables. The model was calibrated and validated using available information from the 80s. Falkenmark Water Stress Index went from 1,403 m³ person^???1 year^???1 in 2004 to 734 m³ P^???1 year^???1 in 2054, and Xu Sustainability Index from 0.44 to 0.20. In 2004, the Keller River Basin Development Phase was Conservation, and by 2054 was Augmentation. The three criteria used to evaluate water resources showed that the watershed is at crucial water resources management turning point. The WRM-PCJ performed well, and it proved to be an excellent tool for decision and policy makers at RB-PCJ.