Search results for "database."
showing 10 items of 2119 documents
Smoothed Spherical Truncation based on Fuzzy Membership Functions: Application to the Molecular Encoding.
2019
A novel spherical truncation method, based on fuzzy membership functions, is introduced to truncate interatomic (or interaminoacid) relations according to smoothing values computed from fuzzy membership degrees. In this method, the molecules are circumscribed into a sphere, so that the geometric centers of the molecules are the centers of the spheres. The fuzzy membership degree of each atom (or aminoacid) is computed from its distance with respect to the geometric center of the molecule, by using a fuzzy membership function. So, the smoothing value to be applied in the truncation of a relation (or interaction) is computed by averaging the fuzzy membership degrees of the atoms (or aminoacid…
Protonation of a Spherical Macrotricyclic Tetramine: Water Inclusion, Allosteric Effect, and Cooperativity
2017
The spherical macrotricyclic cryptand tetramine "C24" (1) displays remarkable protonation behaviour. It undergoes protonation in four successive steps for which pKa values of 11.17±0.05, 10.28±0.04, 6.00±0.06 and 3.08±0.08 have been determined at 298 K. The unusually close values for the first two protonations provide evidence for the encapsulation of a water molecule serving as effector for the second protonation, which is consistent with earlier observations that the exchange of protons bound in the diprotonated species with solvent protons is unusually slow and that 17 O NMR spectra show the presence of an oxygen centre in the same species quite distinct from that of solvent water. Encap…
Highly Stable Neutral and Positively Charged Dicarbollide Sandwich Complexes
2005
Novel sandwich metallacarboranes commo-[3,3'-Ni(8-SMe2-1,2-C2B9H10)2] (1), commo-[3,3'-Co(8-SMe2-1,2-C2B9H10)2]+ (2+), commo-[3,3'-Ru(8-SMe2-1,2-C2B9H10)2] (4) and commo-[3,3'-Fe(8-SMe2-1,2-C2B9H10)2] (5) have been prepared by reaction of [10-SMe2-7,8-nido-C2B9H10]- with NiCl2 x 6 H2O, CoCl2, [RuCl2(dmso)4] and [FeCl2(dppe)], respectively. Reduction of 2+ with metallic Zn leads to the neutral and isolable complex commo-[3,3'-Co(8-SMe2-1,2-C2B9H10)2] (3). Theoretical calculations using the ZINDO/1 semiempirical method show three energy minima for complexes 1-3 and 5 that agree with the presence of three different rotamers in solution at low temperature, while four relative energy minima have…
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…
The MIRS computer package for modeling the rovibrational spectra of polyatomic molecules
2003
International audience; The MIRS spectroscopic software for the modeling of ro-vibrational spectra of polyatomic molecules is presented. It is designed for the global treatment of complex band systems of molecules to take full account of symmetry properties. It includes e cient algorithms based on the irreducible tensor formalism. Predictions and simultaneous data fi tting (positions and intensities) are implemented as well as advanced options related to group theory algebra. Illustrative examples on CH3D, CH4, CH3Cl and PH3 are reported and the present status of data available is given. It is written in C++ for standard PC computer operating under Windows. The full package including on-lin…
Comparison of gap-filling techniques applied to the CCI soil moisture database in Southern Europe
2021
Abstract Soil moisture (SM) is a key variable that plays an important role in land-atmosphere interactions. Monitoring SM is crucial for many applications and can help to determine the impact of climate change. Therefore, it is essential to have continuous and long-term databases for this variable. Satellite missions have contributed to this; however, the continuity of the series is compromised due to the data gaps derived by different factors, including revisit time, presence of seasonal ice or Radio Frequency Interference (RFI) contamination. In this work, the applicability of different gap-filling techniques is evaluated on the ESA Climate Change Initiative (CCI) SM combined product, whi…
An autonomous petrological database for geodynamic simulations of magmatic systems
2022
SUMMARY Self-consistent modelling of magmatic systems is challenging as the melt continuously changes its chemical composition upon crystallization, which may affect the mechanical behaviour of the system. Melt extraction and subsequent crystallization create new rocks while depleting the source region. As the chemistry of the source rocks changes locally due to melt extraction, new calculations of the stable phase assemblages are required to track the rock evolution and the accompanied change in density. As a consequence, a large number of isochemical sections of stable phase assemblages are required to study the evolution of magmatic systems in detail. As the state-of-the-art melting diag…
Applications of a new set of methane line parameters to the modeling of Titan's spectrum in the 1.58 μm window
2012
International audience; In this paper we apply a recently released set of methane line parameters (Wang et al., 2011) to the modeling of Titan spectra in the 1.58 mu m window at both low and high spectral resolution. We first compare the methane absorption based on this new set of methane data to that calculated from the methane absorption coefficients derived in situ from DISR/Huygens (Tomasko et al., 2008a; Karkoschka and Tomasko, 2010) and from the band models of Irwin et al. (2006) and Karkoschka and Tomasko (2010). The Irwin et al. (2006) band model clearly underestimates the absorption in the window at temperature-pressure conditions representative of Titan's troposphere, while the Ka…
The 2009 Edition of the GEISA Spectroscopic Database
2011
The updated 2009 edition of the spectroscopic database GEISA (Gestion et Etude des Informations Spectroscopiques Atmosphériques; Management and Study of Atmospheric Spectroscopic Information) is described in this paper. GEISA is a computer-accessible system comprising three independent sub-databases devoted, respectively, to: line parameters, infrared and ultraviolet/visible absorption cross-sections, microphysical and optical properties of atmospheric aerosols. In this edition, 50 molecules are involved in the line parameters sub-database, including 111 isotopologues, for a total of 3,807,997 entries, in the spectral range from 10-6 to 35,877.031cm-1.The successful performances of the new …
Evaluation of deep learning algorithms for national scale landslide susceptibility mapping of Iran
2021
The identification of landslide-prone areas is an essential step in landslide hazard assessment and mitigation of landslide-related losses. In this study, we applied two novel deep learning algorithms, the recurrent neural network (RNN) and convolutional neural network (CNN), for national-scale landslide susceptibility mapping of Iran. We prepared a dataset comprising 4069 historical landslide locations and 11 conditioning factors (altitude, slope degree, profile curvature, distance to river, aspect, plan curvature, distance to road, distance to fault, rainfall, geology and land-sue) to construct a geospatial database and divided the data into the training and the testing dataset. We then d…