Search results for "IPA"
showing 10 items of 5795 documents
Exploiting seeding of random number generators for efficient domain decomposition parallelization of dissipative particle dynamics
2013
Abstract Dissipative particle dynamics (DPD) is a new promising method commonly used in coarse-grained simulations of soft matter and biomolecular systems at constant temperature. The DPD thermostat involves the evaluation of stochastic or random forces between pairs of neighboring particles in every time step. In a parallel computing environment, the transfer of these forces from node to node can be very time consuming. In this paper we describe the implementation of a seeded random number generator with three input seeds at each step which enables the complete generation of the pairwise stochastic forces in parallel DPD simulations with minimal communication between nodes.
Analysis of the sensitivity to the systematic error in least-squares regression models
2004
An algorithm that calculates the sensitivity to the systematic error of the fitted parameters of a least-squares regression model, with respect to the known parameters, is developed. The algorithm can be applied to mechanistic and empirical models, obtained by linear and non-linear regression, including principal component and partial least-squares. It can be useful in identifying those parameters or calibration regions that can influence other parameters and the response mostly, and thus, whose accuracy should be particularly procured. Other applications are the weighing of experimental points and the comparison of different models and regression methods in terms of its ability of amplifyi…
Sicilian bottled natural waters: Major and trace inorganic components
2013
Sixteen bottled waters of various Sicilian brands, 11 natural mineral waters and five normal drinking waters, were analyzed for major and trace inorganic components by ion chromatography (IC) and inductively coupled plasma-mass spectrometry (ICP-MS), respectively. The bottled waters represent a variety of water types with significantly different compositions in terms of salinity, major components and trace elements. Chemically, they range from Ca–HCO3 and Ca–SO4 to Na–HCO3 types. Total dissolved solids ranges from 54 to 433 mg/L, total hardness from 25 to 238 mg/L CaCO3, and measured Na content from 5.7 to 57 mg/L. According to total dissolved ions, all the bottled waters were classified as…
Redox switching of the antiferromagnetic coupling in permethylated dicopper(ii) paracyclophanes
2012
A unique magnetic electroswitching behavior has been observed in an oxamato-based permethylated dicopper(II) paracyclophane; upon reversible one-electron oxidation of the double tetramethyl-substituted p-phenylenediamidate bridging skeleton, the spin alignment of the two Cu(II) ions (S(Cu) = ½) changes from antiparallel (OFF) to parallel (ON) in the resulting dicopper(II) π-radical cation species.
Authentication of protected designation of origin artichokes by spectroscopy methods
2016
Abstract Artichoke samples with the protected designation of origin (PDO) ‘Alcachofa de Benicarlo’ were discriminated from those produced in other towns surrounding Valencia and Murcia, outside the PDO frame. Inductively coupled plasma (ICP-OES), near infrared (NIR) and X-ray fluorescence (XRF) were assayed in order to achieve a correct sample classification of the three different origin sample groups (Benicarlo, Valencia and Murcia). Chemometrics was used to compare the ability of classification of artichoke from their origin by using concentration data of mineral elements, determined by ICP-OES, NIR spectra and XRF spectra. Multivariate analysis tools, as principal component analysis (PCA…
Temperature and polymer crosslinking degree influence on drug transfer from alpha,beta-polyasparthydrazide hydrogel to model membranes. A calorimetri…
1998
Abstract A non-steroidal anti-inflammatory drug, diflunisal, has been chosen as drug model to be incorporated in α , β -polyasparthydrazide (PAHy) matrices to study the effect of polymer crosslinking degrees on the release processes from hydrogel ( X =0.4 and X =0.8) to a model membrane represented by unilamellar vesicles of dipalmitoylphosphatidylcholine. The technique employed to monitor these processes was differential scanning calorimetry that appears to be particularly suitable to follow the transfer kinetics of a drug from a controlled release system to void biomembrane model. The drug release from the two PAHy hydrogels differently crosslinked by glutaraldehyde to the lipidic model w…
Evaluation of infrared spectroscopy as a screening tool for serum analysis
2013
Abstract The application of attenuated total reflectance Fourier transform infrared (ATR-FT-IR) spectroscopy to the determination of clinical parameters in serum using partial least squares (PLS) has been evaluated as a point-of-care diagnostic tool. In this study the effect of using an increased size of the calibration set and the influence of the origin of samples and their interyear variation on the prediction capability of the method were considered. PLS-ATR-FT-IR provides a green, fast and cheap point-of-care tool for the determination of total protein. Albumin, glucose, urea, HDL, LDL and total cholesterol were predicted with relative errors between 15 and 32%. The analytical predicti…
Archaeopolymetallurgical study of materials from an Iberian culture site in Spain by scanning electron microscopy with X-ray microanalysis, chemometr…
2010
Abstract Archaeometallurgical materials from “La Bastida de Moixent”, a site in Valencia (Spain), from the second Iberian iron age (4th Century B.C.) have been studied using metallographic techniques, microanalysis, chemometrics and image analysis. The materials come from various phases of iron production and cupellation of argentiferous lead to obtain silver. Scanning electron microscopy (SEM) is used to determine the morphological, microstructural and topographic characteristics of the samples. Image analysis was used to obtain a numeric estimate of the main components in these materials. X-ray microanalysis (SEM/EDX) provides qualitative and quantitative information about the elements in…
Multivariate data analysis and bivariate regression studies applied to comparison of two multi-elemental methods for analysing wine samples
2002
Two inductively coupled plasma mass spectrometry (ICP-MS) methods which permit multi-elemental analysis in wine samples have been compared following two strategies. First, a multivariate tool based on principal component analysis (PCA) was employed for a global (all analytes) qualitative comparison of the two methods. A single plot based on the confidence limits of the Q and T2 PCA model statistics corresponding to the ‘standard’ method results (calibration set) was used to check the comparability of the ‘candidate’ method (test samples). The residual matrix (after test matrix interpolation into the PCA model) gives qualitative information about the nature of the main errors. This approach …
Social isolation from communities and child maltreatment: a cross-cultural comparison.
2003
Objective: The aim of this study is to determine: (1) the differences between Spanish and Colombian cultures in relation to community social support variables, and (2) the relationships between community social support variables and child maltreatment in both cultures. Method: The study was based on 670 nonabusive families and 166 abusive families. The parents were asked to complete the Community Social Support Questionnaire. This instrument measures community social support in terms of Community Integration and Satisfaction, membership in voluntary organizations and community participation, and use of Community Resources of Social Support. Results: Differences between both cultures were fo…