Search results for "algorithms"
showing 10 items of 1716 documents
Prediction of the retention in reversed-phase liquid chromatography using solute-mobile phase-stationary phase polarity parameters.
2002
Abstract A previously reported algorithm, based on the equation: log k=( log k) 0 +p(P N m −P N s ) , that relates the retention in reversed-phase liquid chromatography with solute (p), mobile phase (PmN) and stationary phase (PsN) relative polarity parameters, is improved. The retention data reported by several authors for different sets of compounds, eluted with acetonitrile–water and methanol–water mixtures, are used to test the algorithm and elaborate a database of p values. The methodology is successfully applied to predict the retention using PmN values calculated as PmN=1.00−(2.13ϕ)/(1+1.42ϕ) for acetonitrile–water and PmN=1.00−(1.33ϕ)/(1+0.47ϕ) for methanol–water, ϕ being the organi…
A New pH-Dependent Macrocyclic Rhodamine B-Based Fluorescent Probe for Copper Detection in White Wine
2019
For efficiently measuring copper (II) ions in the acidic media of white wine, a new chemosensor based on rhodamine B coupled to a tetraazamacrocyclic ring (13aneN4CH2NH2) was designed and synthesized by a one-pot reaction using ethanol as a green solvent. The obtained chemosensor was characterized via NMR, UV and fluorescent spectra. It was marked with no color emission under neutral pH conditions, with a pink color emission under acidic conditions, and a magenta color emission under acidic conditions where copper (II) ions were present. The sensitivity towards copper (II) ions was tested and verified over Ca2+, Ag+, Zn2+, Mg2+, Co2+, Ni2+, Fe2+, Pb2+, Cd2+, Fe3+, and Mn2+, with a detection…
GPU accelerated Monte Carlo simulations of lattice spin models
2011
We consider Monte Carlo simulations of classical spin models of statistical mechanics using the massively parallel architecture provided by graphics processing units (GPUs). We discuss simulations of models with discrete and continuous variables, and using an array of algorithms ranging from single-spin flip Metropolis updates over cluster algorithms to multicanonical and Wang-Landau techniques to judge the scope and limitations of GPU accelerated computation in this field. For most simulations discussed, we find significant speed-ups by two to three orders of magnitude as compared to single-threaded CPU implementations.
Computational cluster validation for microarray data analysis: experimental assessment of Clest, Consensus Clustering, Figure of Merit, Gap Statistic…
2008
Abstract Background Inferring cluster structure in microarray datasets is a fundamental task for the so-called -omic sciences. It is also a fundamental question in Statistics, Data Analysis and Classification, in particular with regard to the prediction of the number of clusters in a dataset, usually established via internal validation measures. Despite the wealth of internal measures available in the literature, new ones have been recently proposed, some of them specifically for microarray data. Results We consider five such measures: Clest, Consensus (Consensus Clustering), FOM (Figure of Merit), Gap (Gap Statistics) and ME (Model Explorer), in addition to the classic WCSS (Within Cluster…
Shift-Invariant Canonical Polyadic Decomposition of Complex-Valued Multi-Subject fMRI Data with a Phase Sparsity Constraint
2020
Canonical polyadic decomposition (CPD) of multi-subject complex-valued fMRI data can be used to provide spatially and temporally shared components among groups with both magnitude and phase information. However, the CPD model is not well formulated due to the large subject variability in the spatial and temporal modalities, as well as the high noise level in complex-valued fMRI data. Considering that the shift-invariant CPD can model temporal variability across subjects, we propose to further impose a phase sparsity constraint on the shared spatial maps to denoise the complex-valued components and to model the inter-subject spatial variability as well. More precisely, subject-specific time …
Efficient checking of coherence and propagation of imprecise probability assessments
2000
We consider the computational difficulties in the checking of coherence and propagation of imprecise probability assessments. We examine the linear structure of the random gain in betting criterion and we propose a general methodology which exploits suitable subsets of the set of values of the random gain. In this way the checking of coherence and propagation amount to examining linear systems with a reduced number of unknowns. We also illustrate an example.
Probabilistic Logic under Coherence: Complexity and Algorithms
2005
In previous work [V. Biazzo, A. Gilio, T. Lukasiewicz and G. Sanfilippo, Probabilistic logic under coherence, model-theoretic probabilistic logic, and default reasoning in System P, Journal of Applied Non-Classical Logics 12(2) (2002) 189---213.], we have explored the relationship between probabilistic reasoning under coherence and model-theoretic probabilistic reasoning. In particular, we have shown that the notions of g-coherence and of g-coherent entailment in probabilistic reasoning under coherence can be expressed by combining notions in model-theoretic probabilistic reasoning with concepts from default reasoning. In this paper, we continue this line of research. Based on the above sem…
Methionine in a protein hydrophobic core drives tight interactions required for assembly of spider silk
2019
Web spiders connect silk proteins, so-called spidroins, into fibers of extraordinary toughness. The spidroin N-terminal domain (NTD) plays a pivotal role in this process: it polymerizes spidroins through a complex mechanism of dimerization. Here we analyze sequences of spidroin NTDs and find an unusually high content of the amino acid methionine. We simultaneously mutate all methionines present in the hydrophobic core of a spidroin NTD from a nursery web spider’s dragline silk to leucine. The mutated NTD is strongly stabilized and folds at the theoretical speed limit. The structure of the mutant is preserved, yet its ability to dimerize is substantially impaired. We find that side chains of…
Evaluation of the risk factors of asymptomatic vertebral fractures in postmenopausal women with osteopenia at the femoral neck
2016
To identify risk factors of asymptomatic vertebral fracture (aVF) in postmenopausal women with osteopenia at the femoral neck and to evaluate the association between the number of aVFs and the risk of major and hip osteoporotic fracture calculated with the FRAX(®) algorithm.Epidemiological case-series study with data collected transversally.728 postmenopausal women with osteopenia were included: 284 (39.0%) had aVF, of whom 200 (70.4%) had prior fragility fractures (FF). The likelihood of having an osteoporotic fracture in the next 10 years increased significantly with the number of aVF. The percentage of women with height loss, which was assessed as the difference between the greatest heig…
Probing the origin of ultra-high-energy cosmic rays with neutrinos in the EeV energy range using the Pierre Auger Observatory
2019
Neutrinos with energies above 1017 eV are detectable with the Surface Detector Array of the Pierre Auger Observatory. The identification is efficiently performed for neutrinos of all flavors interacting in the atmosphere at large zenith angles, as well as for Earth-skimming τ neutrinos with nearly tangential trajectories relative to the Earth. No neutrino candidates were found in ∼ 14.7 years of data taken up to 31 August 2018. This leads to restrictive upper bounds on their flux. The 90% C.L. single-flavor limit to the diffuse flux of ultra-high-energy neutrinos with an Eν -2 spectrum in the energy range 1.0 × 1017 eV -2.5 × 1019 eV is E2 dNν/dEν < 4.4 × 10-9 GeV cm-2 s-1 sr-1, placing str…