Search results for "algorithms"
showing 10 items of 1716 documents
Cubic smoothing splines background correction in on-line liquid chromatography–Fourier transform infrared spectrometry
2010
A background correction method for the on-line coupling of gradient liquid chromatography and Fourier transform infrared spectrometry (LC-FTIR) is proposed. The developed approach applies univariate background correction to each variable (i.e. each wave number) individually. Spectra measured in the region before and after each peak cluster are used as knots to model the variation of the eluent absorption intensity with time using cubic smoothing splines (CSS) functions. The new approach has been successfully tested on simulated as well as on real data sets obtained from injections of standard mixtures of polyethylene glycols with four different molecular weights in methanol:water, 2-propano…
A computational study of the lowest singlet and triplet states of neutral and dianionic 1,2-substituted icosahedral and octahedralo-carboranes
2006
This work introduces a calibrated B3LYP/6-31G(d) study on the electronic structure of singlet and triplet neutral species of 1,2-substituted icosahedral 1,2-R(2)-1,2-C(2)B(10)H(10) and octahedral 1,2-R(2)-1,2-C(2)B(4)H(4) molecules with R = {H, OH, SH, NH(2), PH(2), CH(3), SiH(3)} and their respective dianions formed by proton removal on each R group. A variety of small adiabatic singlet-triplet gaps DeltaE(ST) are obtained from these systems ranging from 2.93 eV (R = NH(2)) <or= DeltaE(ST) <or= 3.98 eV (R = SiH(3)) for the icosahedral neutrals and 1.56 eV (R = NH(2)) <or= DeltaE(ST) <or= 4.13 eV (R = SiH(3)) for the octahedral neutrals, these gaps being globally smaller for the dianionic s…
Anion Recognition by a Bioactive Diureidodecalin Anionophore: Solid-State, Solution, and Computational Studies
2018
Recent work has identified a bis-(p-nitrophenyl)ureidodecalin anion carrier as a promising candidate for biomedical applications, showing good activity for chloride transport in cells yet almost no cytotoxicity. To underpin further development of this and related compounds, a detailed structural and binding investigation is reported. Crystal structures of the transporter as five solvates confirm the diaxial positioning of urea groups while revealing a degree of conformational flexibility. Structures of complexes with Cl−, Br−, NO3 −, SO4 2− and AcO−, supported by computational studies, show how the binding site can adapt to accommodate these anions. 1H NMR binding studies revealed exception…
An environment based approach for the ant colony convergence
2020
Abstract Ant colony optimization (ACO) algorithms are a bio inspired solutions which have been very successful in combinatorial problem solving, also known as NP-hard problems, including transportation system optimization. As opposed to exact methods, which could give the best results of a tested problem, this meta-heuristics is based on the stochastic logic but not on theoretical mathematics demonstration (or only on certain well defined applications). According to this, the weak point of this meta-heuristics is his convergence, its termination condition. We can finds many different termination criteria in the scientific literature, yet most of them are costly in resources and unsuitable f…
Simulazione numerica tridimensionale del campi de moto indotti dal vento
2006
Nell’articolo viene proposto un modello numerico tridimensionale al volume finiti, che viene utilizzato per la simulazione di campi di moto indotti dal mento in corpi idrici con batimetria complessa. I risultati numerici sono confrontati con misure sperimentali. Al fine di verificare gli effetti sul calcolo del campi idrodinamici di alcume ipotesi simplificative, relative alla distribuzione verticale della pressione e degli sforzi di Reynolds, sono stati quindi condotti alcuni test numerici, dai quali si è evidenziato che l’ipotesi di distribuzione idrostatica delle pressioni, cui si fa ricorso nelle approssinazioni di tipo “quasi-3D”, può essere utilizzata per il carcolo del profili vertic…
Computer Modeling for the Prediction of Thoracic Aortic Stent Graft Collapse
2011
OBJECTIVE: To assess the biomechanical implications of excessive stent protrusion into the aortic arch in relation to thoracic aortic stent graft (TASG) collapse by simulating the structural load and quantifying the fluid dynamics on the TASG wall protrusion extended into a model arch. METHODS: One-way coupled fluid-solid interaction analyses were performed to investigate the flow-induced hemodynamic and structural loads exerted on the proximal protrusion of the TASG and aortic wall reconstructed from a patient who underwent traumatic thoracic aortic injury repair. Mechanical properties of a Gore TAG thoracic endoprosthesis (W. L. Gore and Assoc, Flagstaff, Ariz) were assessed via experimen…
Masstodon : a tool for assigning peaks and modeling electron transfer reactions in top-down mass spectrometry
2019
Abstract: Top-down mass spectrometry methods are becoming continuously more popular in the effort to describe the proteome. They rely on the fragmentation of intact protein ions inside the mass spectrometer. Among the existing fragmentation methods, electron transfer dissociation is known for its precision and wide coverage of different cleavage sites. However, several side reactions can occur under electron transfer dissociation (ETD) conditions, including nondissociative electron transfer and proton transfer reaction. Evaluating their extent can provide more insight into reaction kinetics as well as instrument operation. Furthermore, preferential formation of certain reaction products can…
The Windy clustered prize-collecting arc-routing problem
2011
This paper introduces the windy clustered prize-collecting arc-routing problem. It is an arc-routing problem where each demand edge is associated with a profit that is collected once if the edge is serviced, independent of the number of times the edge is traversed. It is further required that if a demand edge is serviced, then all the demand edges of its component are also serviced. A mathematical programming formulation is given and some polyhedral results including several facet-defining and valid inequalities are presented. The separation problem for the different families of inequalities is studied. Numerical results from computational experiments are analyzed. © 2011 INFORMS.
Optimal Guard Placement Problem Under L-Visibility
2006
Two points a and b in the presence of polygonal obstacles are L-visible if the length of the shortest path avoiding obstacles is no more than L. For a given convex polygon Q, Gewali et al [4]. addressed the guard placement problem on the exterior boundary that will cover the maximum area exterior to the polygon under L-visibility. They proposed a linear time algorithm for some given value of L. When the length L is greater than half of the perimeter, they declared that problem as open. Here we address that open problem and present an algorithm whose time complexity is linear in number of vertices of the polygon.
Energy-efficient routing control algorithm in large-scale WSN for water environment monitoring with application to Three Gorges Reservoir area
2013
Published version of an article in the journal: The Scientific World Journal. Also available from the publisher at: http://dx.doi.org/10.1155/2014/802915 Open Access The typical application backgrounds of large-scale WSN (wireless sensor networks) for the water environment monitoring in the Three Gorges Reservoir are large coverage area and wide distribution. To maximally prolong lifetime of large-scale WSN, a new energy-saving routing algorithm has been proposed, using the method of maximum energy-welfare optimization clustering. Firstly, temporary clusters are formed based on two main parameters, the remaining energy of nodes and the distance between a node and the base station. Secondly,…