Search results for "quantitative"

Prediction of Highly Non-stationary Time Series Using Higher-Order Neural Units

2017

Adaptive predictive models can use conventional and nonconventional neural networks for highly non-stationary time series prediction. However, conventional neural networks present a series of known drawbacks. This paper presents a brief discussion about this concern as well as how the basis of higher-order neural units can overcome some of them; it also describes a sliding window technique alongside the batch optimization technique for capturing the dynamics of non-stationary time series over a Quadratic Neural Unit, a special case of higher-order neural units. Finally, an experimental analysis is presented to demonstrate the effectiveness of the proposed approach.

Parameter Sensitivity and the Quality of Model Predictions

1994

Using SIM-PEL, a comprehensive model for the pelagic compartment of lake ecosystems, we analyse synergistic toxicant effects in lake ecosystems. We show, that — even for a rather simple model — model predictions may be strongly dependent on the time horizon of the prediction and on the quality of input parameters. For longer time spans, small errors in parameter estimation may lead to qualitatively wrong prediction of toxicant effects. Monte Carlo simulations allow to take errors in parameter estimation into account, but they need rather good estimates of parameter variance.

High-performance micellar liquid chromatography determination of sulphonamides in pharmaceuticals after azodye precolumn derivatization

1995

Abstract A chromatographic procedure with precolumn derivatization to form the N-(1-naphthyl)ethylenediamine dihydrochloride azodyes is proposed for the analysis of several sulphonamides (sodium sulphacetamide, sulphadiazine, sulphaguanidine, sulphamerazine, sulphamethizole, sulphamethoxazole, sulphanilamide and sulphathiazole) in pharmaceutical preparations (tablets, pills, capsules, suspensions and drops). The separation is performed with a 0.05 M sodium dodecyl sulphate/2.4% pentanol eluent at pH 7. The precolumn derivatization improved the resolution in the chromatograms and increased the selectivity in the determination of mixtures of sulphonamides and in preparations where other drugs…

The FRET-based structural dynamics challenge -- community contributions to consistent and open science practices

2020

Single-molecule F\"{o}rster resonance energy transfer (smFRET) has become a mainstream technique for probing biomolecular structural dynamics. The rapid and wide adoption of the technique by an ever-increasing number of groups has generated many improvements and variations in the technique itself, in methods for sample preparation and characterization, in analysis of the data from such experiments, and in analysis codes and algorithms. Recently, several labs that employ smFRET have joined forces to try to bring the smFRET community together in adopting a consensus on how to perform experiments and analyze results for achieving quantitative structural information. These recent efforts includ…

Higher-order Organization in the Human Brain from Matrix-Based R\'enyi's Entropy

2023

Pairwise metrics are often employed to estimate statistical dependencies between brain regions, however they do not capture higher-order information interactions. It is critical to explore higher-order interactions that go beyond paired brain areas in order to better understand information processing in the human brain. To address this problem, we applied multivariate mutual information, specifically, Total Correlation and Dual Total Correlation to reveal higher-order information in the brain. In this paper, we estimate these metrics using matrix-based R\'enyi's entropy, which offers a direct and easily interpretable approach that is not limited by direct assumptions about probability distr…

Psychophysics of Artificial Neural Networks Questions Classical Hue Cancellation Experiments

2023

We show that classical hue cancellation experiments lead to human-like opponent curves even if the task is done by trivial (identity) artificial networks. Specifically, human-like opponent spectral sensitivities always emerge in artificial networks as long as (i) the retina converts the input radiation into any tristimulus-like representation, and (ii) the post-retinal network solves the standard hue cancellation task, e.g. the network looks for the weights of the cancelling lights so that every monochromatic stimulus plus the weighted cancelling lights match a grey reference in the (arbitrary) color representation used by the network. In fact, the specific cancellation lights (and not the …

4-Benzoyl-3,4-dihydro-2 H -1,4-benzoxazine-2-carbonitrile: refinement using a multipolar atom model

2009

The structural model for the title compound, C(16)H(12)N(2)O(2), was refined using a multipolar atom model transferred from an experimental electron-density database. The refinement showed some improvements of crystallographic statistical indices when compared with a conventional spherical neutral-atom refinement. The title compound adopts a half-chair conformation. The amide N atom lies almost in the plane defined by the three neighbouring C atoms. In the crystal structure, molecules are linked by weak intermolecular C-H...O and C-H...pi hydrogen bonds.

2015

AbstractLight absorption can trigger biologically relevant protein conformational changes. The light-induced structural rearrangement at the level of a photoexcited chromophore is known to occur in the femtosecond timescale and is expected to propagate through the protein as a quake-like intramolecular motion. Here we report direct experimental evidence of such ‘proteinquake’ observed in myoglobin through femtosecond X-ray solution scattering measurements performed at the Linac Coherent Light Source X-ray free-electron laser. An ultrafast increase of myoglobin radius of gyration occurs within 1 picosecond and is followed by a delayed protein expansion. As the system approaches equilibrium i…

Vibrational dephasing of νs(OH) in 2,6-dichloro-4-nitrophenol

1988

Abstract A detailed analysis of the infrared bandshape of ν s (OH) in intramolecularly hydrogen-bonded 2,6-dichloro-4-nitrophenol in a series of solvents is presented. A distinct dependence of the bandshape and relaxation parameters on the polarity of solvent molecules has been found. The band shifts to lower wavenumbers, broadens and becomes more Gaussian with increasing solvent polarity; correspondingly, the correlation function decays faster and the correlation time decreases. The results are compared with those of previously studied systems. Factors determing the bandshape are discussed.

Infrared bandshapes of intramolecularly H-bonded systems—III. Vibrational dephasing of vs (OH) in 2,6-dichlorophenol

1987

Abstract The shape of the v s (OH) absorption band of intramolecularly H-bonded 2,6-dichlorophenol was measured in a series of solvents of increasing polarity and quantitatively analyzed. A distinct dependence of band positions, shape parameters, band moments, integrated intensities, correlation functions and correlation times on the polarity of solvent has been found. Vibrational dephasing due to dipole—dipole interactions seems to be an important relaxation pathway determining the bandshape in the studied systems.