Search results for "SCR"
showing 10 items of 11806 documents
Thorough evaluation of OECD principles in modelling of 1-[(2-hydroxyethoxy)methyl]-6-(phenylthio)thymine derivatives using QSARINS.
2020
The human immunodeficiency virus is a lethal pathology considered as a worldwide problem. The search for new strategies for the treatment of this disease continues to be a great challenge in the scientific community. In this study, a series of 107 derivatives of 1-[(2-hydroxyethoxy)methyl]-6-(phenylthio)thymine, previously evaluated experimentally against HIV-I reverse transcriptase, was used to model antiretroviral activity. A model of linear regression, implemented in the QSARINS software, was developed with a genetic algorithm for variable selection. The fit of its parameters was good and exhaustive validation, according to the OECD regulatory principles, was performed. Also, the applica…
Analysis of psychoactive substances in water by information dependent acquisition on a hybrid quadrupole time-of-flight mass spectrometer.
2016
Emerging drugs of abuse, belonging to many different chemical classes, are attracting users with promises of “legal” highs and easy access via internet. Prevalence of their consumption and abuse through wastewater-based epidemiology can only be realized if a suitable analytical screening procedure exists to detect and quantify them in water. Solid-phase extraction and ultra-high performance liquid chromatography quadrupole time-of-flight-mass spectrometry (UHPLC–QqTOF–MS/MS) was applied for rapid suspect screening as well as for the quantitative determination of 42 illicit drugs and metabolites in water. Using this platform, we were able to identify amphetamines, tryptamines, piperazines, p…
Controlled time integration for the numerical simulation of meteor radar reflections
2016
We model meteoroids entering the Earth[U+05F3]s atmosphere as objects surrounded by non-magnetized plasma, and consider efficient numerical simulation of radar reflections from meteors in the time domain. Instead of the widely used finite difference time domain method (FDTD), we use more generalized finite differences by applying the discrete exterior calculus (DEC) and non-uniform leapfrog-style time discretization. The computational domain is presented by convex polyhedral elements. The convergence of the time integration is accelerated by the exact controllability method. The numerical experiments show that our code is efficiently parallelized. The DEC approach is compared to the volume …
Stochastic Galerkin method for cloud simulation
2018
AbstractWe develop a stochastic Galerkin method for a coupled Navier-Stokes-cloud system that models dynamics of warm clouds. Our goal is to explicitly describe the evolution of uncertainties that arise due to unknown input data, such as model parameters and initial or boundary conditions. The developed stochastic Galerkin method combines the space-time approximation obtained by a suitable finite volume method with a spectral-type approximation based on the generalized polynomial chaos expansion in the stochastic space. The resulting numerical scheme yields a second-order accurate approximation in both space and time and exponential convergence in the stochastic space. Our numerical results…
On numerical broadening of particle size spectra: a condensational growth study using PyMPDATA 1.0
2021
Abstract. The work discusses the diffusional growth in particulate systems such as atmospheric clouds. It focuses on the Eulerian modeling approach in which the evolution of the probability density function describing the particle size spectrum is carried out using a fixed-bin discretization. The numerical diffusion problem inherent to the employment of the fixed-bin discretization is scrutinized. The work focuses on the applications of MPDATA family of numerical schemes. Several MPDATA variants are explored including: infinite-gauge, non-oscillatory, third-order-terms and recursive antidiffusive correction (double pass donor cell, DPDC) options. Methodology for handling coordinate transfor…
Reaction path models of magmatic gas scrubbing
2016
Gas-water-rock reactions taking place within volcano-hosted hydrothermal systems scrub reactive, water-soluble species (sulfur, halogens) from the magmatic gas phase, and as such play a major control on the composition of surface gas manifestations. A number of quantitative models of magmatic gas scrubbing have been proposed in the past, but no systematic comparison of model results with observations from natural systems has been carried out, to date. Here, we present the results of novel numerical simulations, in which we initialized models of hydrothermal gas-water-rock at conditions relevant to Icelandic volcanism. We focus on Iceland as an example of a "wet" volcanic region where scrubb…
The Chevroches zodiacal cap and its Burgundy relations
2009
AbstractThe excavation of an unexplored secondary agglomeration in Chevroches (France), from 2001 to 2002 has led to the discovery of a bronze dome of a type unknown in the Ancient world. It is inscribed with three lines in Greek transcribing Egyptian and Roman months, and the twelve signs of the Zodiac. This paper presents the first observations and some other finds from similar objects in Burgundy.
Geomeasure: GIS and Scripting for Measuring Morphometric Variability
2019
This paper presents Geomeasure, a methodological tool developed to recover typometric information with a twofold objective. First, to speed up the process of gathering data by automatizing the way in which it is recovered. Second, it adds higher accuracy and the possibility of re-measuring archeological items without further directly interacting with the piece. Based on a combination of R scripting with GIS features, Geomeasure is at the time able to automatically gather 125–130 typometric variables per archaeological item, with the only input of vectorized photographs. It can be used as a reliable methodological aid to extract detailed information on patterns and trends of shape variabilit…
Burned bones forensic investigations employing near infrared spectroscopy
2017
The use of near infrared (NIR) spectroscopy was evaluated, by using chemometric tools, for the study of the environmental impact on burned bones. Spectra of internal and external parts of burned bones, together with sediment samples, were treated by Principal Component Analysis and cluster classification as exploratory techniques to select burned bone samples, less affected by environmental processes, to properly carry out forensic studies. Partial Least Square Discriminant Analysis was used to build a model to classify bone samples based on their burning conditions, providing an efficient and accurate method to discern calcined and carbonized bone. Additionally, Partial Least Square regres…
Tree-ring δ2H values from lignin methoxyl groups indicate sensitivity to European-scale temperature changes
2020
Abstract Stable hydrogen isotope ratios of lignin methoxyl groups (δ2HLM) of wood have been shown to reflect climate-sensitive δ2H values of precipitation (δ2Hprecip). However, a detailed calibration study between high-resolution δ2HLM and δ2Hprecip data has not been performed yet. Here, we present annually resolved δ2HLM values from nine tree-ring series (derived from four Fagus sylvatica L. trees) collected near a station of the Global Isotope Network of Isotopes in Precipitation (GNIP) and the meteorological observatory at Hohenpeisenberg (Germany; ~48°N, 11°E). The nine δ2HLM tree-ring series show highly significant inter-series correlations (Rbar = 0.52) over the common period of overl…