Quantum similarity topological indices definition, analysis and comparison with classical molecular topological indices

Es mostra que, gracies a una extensió en la definició dels Índexs Moleculars Topològics, s'arriba a la formulació d'índexs relacionats amb la teoria de la Semblança Molecular Quàntica. Es posa de manifest la connexió entre les dues metodologies: es revela que un marc de treball teòric sòlidament fonamentat sobre la teoria de la Mecànica Quàntica es pot connectar amb una de les tècniques més antigues relacionades amb els estudis de QSPR. Es mostren els resultats per a dos casos d'exemple d'aplicació d'ambdues metodologies

Variability of the Atlantic thermohaline circulation described by three-dimensional empirical orthogonal functions

We describe the use of bivariate 3d empirical orthogonal functions (EOFs) in characterising low frequency variability of the Atlantic thermohaline circulation (THC) in the Hadley Centre global climate model, HadCM3. We find that the leading two modes are well correlated with an index of the meridional overturning circulation (MOC) on decadal timescales, with the leading mode alone accounting for 54% of the decadal variance. Episodes of coherent oscillations in the sub-space of the leading EOFs are identified; these episodes are of great interest for the predictability of the THC, and could indicate the existence of different regimes of natural variability. The mechanism identified for the multi-decadal variability is an internal ocean mode, dominated by changes in convection in the Nordic Seas, which lead the changes in the MOC by a few years. Variations in salinity transports from the Arctic and from the North Atlantic are the main feedbacks which control the oscillation. This mode has a weak feedback onto the atmosphere and hence a surface climatic influence. Interestingly, some of these climate impacts lead the changes in the overturning. There are also similarities to observed multi-decadal climate variability.

A new set of orthogonal patterns in weather and climate: Optimally interpolated patterns.

A new spectral-based approach is presented to find orthogonal patterns from gridded weather/climate data. The method is based on optimizing the interpolation error variance. The optimally interpolated patterns (OIP) are then given by the eigenvectors of the interpolation error covariance matrix, obtained using the cross-spectral matrix. The formulation of the approach is presented, and the application to low-dimension stochastic toy models and to various reanalyses datasets is performed. In particular, it is found that the lowest-frequency patterns correspond to largest eigenvalues, that is, variances, of the interpolation error matrix. The approach has been applied to the Northern Hemispheric (NH) and tropical sea level pressure (SLP) and to the Indian Ocean sea surface temperature (SST). Two main OIP patterns are found for the NH SLP representing respectively the North Atlantic Oscillation and the North Pacific pattern. The leading tropical SLP OIP represents the Southern Oscillation. For the Indian Ocean SST, the leading OIP pattern shows a tripole-like structure having one sign over the eastern and north- and southwestern parts and an opposite sign in the remaining parts of the basin. The pattern is also found to have a high lagged correlation with the Niño-3 index with 6-months lag.

Empirical Orthogonal Functions: The Medium is the Message

Empirical orthogonal function (EOF) analysis is a powerful tool for data compression and dimensionality reduction used broadly in meteorology and oceanography. Often in the literature, EOF modes are interpreted individually, independent of other modes. In fact, it can be shown that no such attribution can generally be made. This review demonstrates that in general individual EOF modes (i) will not correspond to individual dynamical modes, (ii) will not correspond to individual kinematic degrees of freedom, (iii) will not be statistically independent of other EOF modes, and (iv) will be strongly influenced by the nonlocal requirement that modes maximize variance over the entire domain. The goal of this review is not to argue against the use of EOF analysis in meteorology and oceanography; rather, it is to demonstrate the care that must be taken in the interpretation of individual modes in order to distinguish the medium from the message.

Some new three-level orthogonal main effects plans robust to model uncertainty

In this paper, we list some new orthogonal main effects plans for three-level designs for 4, 5 and 6 factors in IS runs and compare them with designs obtained from the existing L-18 orthogonal array. We show that these new designs have better projection properties and can provide better parameter estimates for a range of possible models. Additionally, we study designs in other smaller run-sizes when there are insufficient resources to perform an 18-run experiment. Plans for three-level designs for 4, 5 and 6 factors in 13 to 17 runs axe given. We show that the best designs here are efficient and deserve strong consideration in many practical situations.