Search results for "Partial"
showing 10 items of 1477 documents
Polarity study of ionic liquids with the solvatochromic dye Nile Red: a QSPR approach using in silico VolSurf+ descriptors
2016
The in silico VolSurfþ descriptors, accounting for both cationic and anionic structural features of ionic liquids (ILs) were used to develop a Partial Least Squares (PLS) model able to establish a Quantitative Structure Property Relationship (QSPR) correlation with their solvatochromic dye Nile Red polarity. The PLS model allowed prediction of ENR values for 116 ILs providing an in silico ILs polarity database.
Application of the modelling power approach to variable subset selection for GA-PLS QSAR models
2007
A previously developed function, the Modelling Power Plot, has been applied to QSARs developed using partial least squares (PLS) following variable selection from a genetic algorithm (GA). Modelling power (Mp) integrates the predictive and descriptive capabilities of a QSAR. With regard to QSARs for narcotic toxic potency, Mp was able to guide the optimal selection of variables using a GA. The results emphasise the importance of Mp to assess the success of the variable selection and that techniques such as PLS are more robust following variable selection.
Prediction of ionic liquid's heat capacity by means of their in silico principal properties
2016
The in silico principal properties (PPs) of ionic liquids (ILs), derived by means of the VolSurf+ approach, were used to develop a Partial Least Squares (PLS) model able to find a quantitative correlation among IL descriptors (accounting for both cationic and anionic structural features) and heat capacity values, providing affordable predictions validated by experimental Cp measurements for an external set of ILs. In silico predictions allowed the selection of a limited number of structurally different ILs with similar Cp values, providing the possibility to select an optimal IL according to efficiency, as well as to environmental and economic sustainability. The present general procedure, …
Classification of Congeneric and QSAR of Homologous Antileukemic S–Alkylcysteine Ketones
2021
Based on a set of six vector properties, the partial correlation diagram is calculated for a set of 28 S-alkylcysteine diazomethyl- and chloromethyl-ketone derivatives. Those with the greatest antileukemic activity in the same class correspond to high partial correlations. A periodic classification is performed based on information entropy. The first four characteristics denote the group, and the last two indicate the period. Compounds in the same period and, especially, group present similar properties. The most active substances are situated at the bottom right. Nine classes are distinguished. The principal component analysis of the homologous compounds shows five subclasses included in t…
Modeling the chiral resolution ability of highly sulfated β-cyclodextrin for basic compounds in electrokinetic chromatography
2013
Abstract Despite the fact that extensive research in the field of enantioseparations by capillary electrophoresis has been carried out, it is difficult to predict whether a concrete chiral selector would be useful for the separation of a racemic compound. Hence, several experimental effort is necessary to test the abilities of individual chiral selectors, usually by trial and error procedures. Thus, the enantioseparation of a new racemate becomes a time- and money-consuming task. In this work, the ability of highly sulfated β-cyclodextrin (HS-β-CD) as chiral selector in electrokinetic chromatography (EKC) is modeled for the first time, using exclusively directly-available structural data of…
Test of chiral perturbation theory in η decays
1994
The decay of the η-meson into three pions plays an important role as a test of low-energy QCD calculations in the framework of chiral perturbation theory. Previous experiments show results that are inconclusive or even contradictory. The Crystal Barrel experiment at LEAR has determined the braching ratiosΓ(η→3π0)/Γ(η→π+π−π0)=1.47±0.09±0.15 andΓ(η→γγ)/Γ(η→π+π−π0)=1.88±0.10±0.17 using its unique features to detect charged particles as well as neutral particles. The value for the first ratio agrees nicely with the theoretical predictions and solves previous experimental uncertainties. The second value, which yields a partial width ofΓ(η→π+π−π0)=(0.24±0.03) keV, shows that the same next-to-lead…
N/Ddescription of two meson amplitudes and chiral symmetry
1998
The most general structure of an elastic partial wave amplitude when the unphysical cuts are neglected is deduced in terms of the N/D method. This result is then matched to lowest order, ${\mathcal{O}}(p^2)$, Chiral Perturbation Theory($\chi$PT) and to the exchange (consistent with chiral symmetry) of resonances in the s-channel. The extension of the method to coupled channels is also given. Making use of the former formalism, the $\pi\pi$ and $K\pi$(I=1/2) P-wave scattering amplitudes are described without free parameters when taking into account relations coming from the 1/$N_c$ expansion and unitarity. Next, the scalar sector is studied and good agreement with experiment up to $\sqrt{s}=…
Meson-baryon threshold effects in the light-quark baryon spectrum
2008
We argue that selected $S$ wave meson-baryon channels may play a key role to match poor baryon mass predictions from quark models with data. The identification of these channels with effective inelastic channels in data analysis allows to derive a prescription which could improve the extraction and identification of baryon resonances.