Search results for "Root-mean-square deviation"

High‐resolution stimulated Raman spectroscopy and analysis of line positions and assignments for the ν 2 and ν 3 bands of 13 C 2 H 4

2016

High-resolution stimulated Raman spectra of13C2H4 in the regions of the ν2 and ν3 Raman active modes have been recorded at two temperatures (145 and 296 K) based on the quasi continuous-wave (cw) stimulated Raman spectrometer at Instituto de Estructura de la Materia IEM-CSIC in Madrid. A tensorial formalism adapted to X2Y4 planar asymmetric tops with D2h symmetry (developed in Dijon) and a program suite called D2hTDS (now part of the XTDS/SPVIEW spectroscopic software) were proposed to analyze and calculate the high-resolution spectra. A total of 103 and 51 lines corresponding to ν2 and ν3 Raman active modes have been assigned and fitted in wavenumber with a global root mean square deviatio…

An optical water type framework for selecting and blending retrievals from bio-optical algorithms in lakes and coastal waters.

2014

Bio-optical models are based on relationships between the spectral remote sensing reflectance and optical properties of in-water constituents. The wavelength range where this information can be exploited changes depending on the water characteristics. In low chlorophyll-a waters, the blue/green region of the spectrum is more sensitive to changes in chlorophyll-a concentration, whereas the red/NIR region becomes more important in turbid and/or eutrophic waters. In this work we present an approach to manage the shift from blue/green ratios to red/NIR-based chlorophyll-a algorithms for optically complex waters. Based on a combined in situ data set of coastal and inland waters, measures of over…

Parallelized Clustering of Protein Structures on CUDA-Enabled GPUs

2014

Estimation of the pose in which two given molecules might bind together to form a potential complex is a crucial task in structural biology. To solve this so-called "docking problem", most algorithms initially generate large numbers of candidate poses (or decoys) which are then clustered to allow for subsequent computationally expensive evaluations of reasonable representatives. Since the number of such candidates ranges from thousands to millions, performing the clustering on standard CPUs is highly time consuming. In this paper we analyze and evaluate different approaches to parallelize the nearest neighbor chain algorithm to perform hierarchical Ward clustering of protein structures usin…

2015

Abstract. The convective transport module, CVTRANS, of the ECHAM/MESSy Atmospheric Chemistry (EMAC) model has been revised to better represent the physical flows and incorporate recent findings on the properties of the convective plumes. The modifications involve (i) applying intermediate time stepping based on a settable criterion, (ii) using an analytic expression to account for the intra-time-step mixing ratio evolution below cloud base, and (iii) implementing a novel expression for the mixing ratios of atmospheric compounds at the base of an updraft. Even when averaged over a year, the predicted mixing ratios of atmospheric compounds are affected considerably by the intermediate time st…

Single imputation method of missing values in environmental pollution data sets

2006

Abstract Missing data represent a general problem in many scientific fields above all in environmental research. Several methods have been proposed in literature for handling missing data and the choice of an appropriate method depends, among others, on the missing data pattern and on the missing-data mechanism. One approach to the problem is to impute them to yield a complete data set. The goal of this paper is to propose a new single imputation method and to compare its performance to other single and multiple imputation methods known in literature. Considering a data set of PM 10 concentration measured every 2 h by eight monitoring stations distributed over the metropolitan area of Paler…

Experiences with applications of macromolecular tools in supramolecular crystallography

2014

Supramolecular structures, with ever increasing size ranging from a few up to tens of nanometres, represent an intermediate stage between small molecules and biological macromolecules. Many crystal structures of these large supramolecular assemblies have been solved using dual space algorithms. However, supramolecular assemblies with a capsular shape present a particular challenge for crystallography, especially when they are chiral and composed of only light atoms. In this paper, we show that the application of “routine” macromolecular tools may be of great help in solving the crystal structures of supramolecular assemblies that are otherwise refractory to the routine methods of small mole…

Ten Facets, One Force Field: The GAL19 Force Field for Water - Noble Metal Interfaces

2020

<div>Understanding the structure of the water/metal interfaces plays an important role in many are as ranging from surface chemistry to environmental processes. Due to their intrinsic complexity, the water/metal interfaces cannot yet be adequately described by quantum mechanical approaches and accurate force-fields are therefore needed. We develop and parametrize GAL19, a novel force-field to describe the interaction of water with two facets (111 and 100) of five metals (Pt, Pd, Au, Ag, Cu). To increase transferability compared to its predecessor GAL17, the water-metal interaction is described as a sum of pair-wise terms. The interaction energy has three contributions: (i) physisorption …

A Comparative Study of Land Surface Emissivity Retrieval from NOAA Data

2001

Abstract A comparative study has been carried out on the most recent algorithms for the estimation of land surface emissivity (ϵ) using Advanced Very High Resolution Radiometer (AVHRR) data. Three of the algorithms are based on the Temperature-Independent Spectral Indices (TISI) concept using atmospherically corrected channels 3, 4, and/or 5, namely: (1) TISI BL , (2) TS-RAM, and (3) Δ day. The fourth is a simplified method based on the estimation of ϵ using atmospherically corrected data in the visible and near-infrared channels, called Normalized Difference Vegetation Index (NDVI) Thresholds Method (NDVI THM ). This method integrates a wide spectral data set of bare soil reflectivity meas…

Jet-cooled FTIR spectroscopy and analysis of the C–O stretch fundamental of Ni(CO)4

2008

Rovibrational spectra of the C–O stretch band (ν5) of Ni(CO)4 have been recorded at 0.006 cm− 1 resolution by coupling a low pressure continuous supersonic jet with a high resolution interferometer. The spectrum has been analysed thanks to the STDS software (see http://icb.u-bourgogne.fr/OMR/SMA/SHTDS/) that implements the tensorial formalism developed in the Dijon group for tetrahedral molecules. We obtain a very satisfying simulation thanks to an effective Hamiltonian expanded up to order 3. The asymmetry of the high-J lines is due to a small tetrahedral splitting and is well reproduced. The root mean square deviation is 0.96 × 10− 3 cm− 1. The Coriolis constant is somewhat larger than fo…

Study of resonance interactions in polyatomic molecules on the basis of highly accurate experimental data: Set of strongly interacting Bands ν10(B1),…

2016

Abstract The highly accurate (experimental accuracy in line positions ~ ( 1 − 3 ) × 10 − 4 cm − 1 ) FTIR ro-vibrational spectra of CH2=CD2 in the region of 600–1300 cm−1, where the fundamental bands ν10, ν7, ν4, ν8, ν3, and ν6 are located, were recorded and analyzed with the Hamiltonian model which takes into account resonance interactions between all six studied bands. About 12 200 ro-vibrational transitions belonging to these bands (that is considerably more than it was made in the preceding studies for the bands ν10, ν7, ν8, ν3 and ν6; transitions belonging to the ν4 band were assigned for the first time) were assigned in the experimental spectra with the maximum values of quantum number…