Biofilm formation as a novel phenotypic feature of adherent-invasive Escherichia coli (AIEC)

Crohn's disease (CD) is a high morbidity chronic inflammatory disorder of unknown aetiology. Adherent-invasive Escherichia coli (AIEC) has been recently implicated in the origin and perpetuation of CD. Because bacterial biofilms in the gut mucosa are suspected to play a role in CD and biofilm formation is a feature of certain pathogenic E. coli strains, we compared the biofilmformation capacity of 27 AIEC and 38 non-AIEC strains isolated from the intestinal mucosa. Biofilmformation capacity was then contrasted with the AIEC phenotype, the serotype, the phylotype, andthe presence of virulence genes. Results: Specific biofilm formation (SBF) indices were higher amongst AIEC than non-AIEC strains(P = 0.012). In addition, 65.4% of moderate to strong biofilms producers were AIEC, whereas74.4% of weak biofilm producers were non-AIEC (P = 0.002). These data indicate that AIEC strainswere more efficient biofilm producers than non-AIEC strains. Moreover, adhesion (P = 0.009) andinvasion (P = 0.003) indices correlated positively with higher SBF indices. Additionally, motility(100%, P < 0.001), H1 type flagellin (53.8%, P < 0.001), serogroups O83 (19.2%, P = 0.008) and O22(26.9%, P = 0.001), the presence of virulence genes such as sfa/focDE (38.5%, P = 0.003) and ibeA(26.9%, P = 0.017), and B2 phylotype (80.8%, P < 0.001) were frequent characteristics amongstbiofilm producers.Conclusion: The principal contribution of the present work is the finding that biofilm formationcapacity is a novel, complementary pathogenic feature of the recently described AIEC pathovar. Characterization of AIEC specific genetic determinants, and the regulatory pathways, involved in biofilm formation will likely bring new insights into AIEC pathogenesis

First-order molecular descriptors for molecular steric similarity

En aquest treball s'analitza la contribució estèrica de les molècules a les seves propietats químiques i físiques, mitjançant l'avaluació del seu volum i de la seva mesura de semblança, a partir d'ara definits com a descriptors moleculars de primer ordre. La difeèsncia entre aquests dos conceptes ha estat aclarida: mentre que el volum és la magnitud de l'espai que ocupa la molècula com a entitat global, la mesura de semblança ens dóna una idea de com està distribuïda la densitat electrònica al llarg d'aquest volum, i reflecteix més les diferències locals existents. L'ús de diverses aproximacions per a l'obtenció d'ambdós valors ha estat analitzat sobre diferents classes d'isòmers

Relacions estructura-propietat per un conjunt d'hidrocarburs a partir de nous descriptors tridimensionals derivats de la semblança molecular quàntica

En aquest article es defineixen uns nous índexs tridimensionals per a la descripció de les molècules a partir de paràmetres derivats de la Teoria de la Semblança Molecular i de les distàncies euclidianes entre els àtoms i les càrregues atòmiques efectives. Aquests indexs, anomenats 3D, s'han aplicat a l'estudi de les relacions estructura-propietat d'una família d'hidrocarburs, i han demostrat una capacitat de descripció de tres propietats de la família (temperatura d'ebullició, temperatura de fusió i densitat) molt més acurada que quan s'utilitzen els indexs 2D clàssics

Analysis of chemical bonding and aromaticity from electronic delocalization descriptors

Interactions between electrons determine the structure and properties of matter from molecules to solids. Therefore, the understanding of the electronic structure of molecules will enable us to extract relevant chemical information. In the first part of this thesis, we focus our attention on the analysis of chemical bonding by means of the Electron Localization Function (ELF) and the Domain-Averaged Fermi Hole analysis (DAFH). In the second part, we assess the performance of some indicators of aromaticity by analyzing their advantages and drawbacks. We propose a series of tests based on well-known aromaticity trends that can be applied to evaluate the aromaticity of current and future indicators of aromaticity in both organic and inorganic species. Moreover, we investigate the nature of electron delocalization in both aromatic and antiaromatic systems in the light of Hückel’s (4n + 2) rule. Finally, we analyze the phenomenon of multiple aromaticity in all-metal clusters.

Development, implementation and application of electronic structural descriptors to the analysis of the chemical bonding, aromaticity and chemical reactivity

En la literatura sobre mecànica quàntica és freqüent trobar descriptors basats en la densitat de parells o la densitat electrònica, amb un èxit divers segons les aplicacions que atenyin. Per tal de que tingui sentit químic un descriptor ha de donar la definició d'un àtom en una molècula, o ésser capaç d'identificar regions de l'espai molecular associades amb algun concepte químic (com pot ser un parell solitari o zona d'enllaç, entre d'altres). En aquesta línia, s'han proposat diversos esquemes de partició: la teoria d'àtoms en molècules (AIM), la funció de localització electrònica (ELF), les cel·les de Voroni, els àtoms de Hirshfeld, els àtoms difusos, etc. L'objectiu d'aquesta tesi és explorar descriptors de la densitat basats en particions de l'espai molecular del tipus AIM, ELF o àtoms difusos, analitzar els descriptors existents amb diferents nivells de teoria, proposar nous descriptors d'aromaticitat, així com estudiar l'habilitat de totes aquestes eines per discernir entre diferents mecanismes de reacció.

Sensitivity of feature-based analysis methods of storm tracks to the form of background field removal

For the tracking of extrema associated with weather systems to be applied to a broad range of fields it is necessary to remove a background field that represents the slowly varying, large spatial scales. The sensitivity of the tracking analysis to the form of background field removed is explored for the Northern Hemisphere winter storm tracks for three contrasting fields from an integration of the U. K. Met Office's (UKMO) Hadley Centre Climate Model (HadAM3). Several methods are explored for the removal of a background field from the simple subtraction of the climatology, to the more sophisticated removal of the planetary scales. Two temporal filters are also considered in the form of a 2-6-day Lanczos filter and a 20-day high-pass Fourier filter. The analysis indicates that the simple subtraction of the climatology tends to change the nature of the systems to the extent that there is a redistribution of the systems relative to the climatological background resulting in very similar statistical distributions for both positive and negative anomalies. The optimal planetary wave filter removes total wavenumbers less than or equal to a number in the range 5-7, resulting in distributions more easily related to particular types of weather system. For the temporal filters the 2-6-day bandpass filter is found to have a detrimental impact on the individual weather systems, resulting in the storm tracks having a weak waveguide type of behavior. The 20-day high-pass temporal filter is less aggressive than the 2-6-day filter and produces results falling between those of the climatological and 2-6-day filters.

Adaptive constraints for feature tracking

In this paper extensions to an existing tracking algorithm are described. These extensions implement adaptive tracking constraints in the form of regional upper-bound displacements and an adaptive track smoothness constraint. Together, these constraints make the tracking algorithm more flexible than the original algorithm (which used fixed tracking parameters) and provide greater confidence in the tracking results. The result of applying the new algorithm to high-resolution ECMWF reanalysis data is shown as an example of its effectiveness.

Feature-point detection using distance transforms: Application to tracking tropical convective complexes

The identification, tracking, and statistical analysis of tropical convective complexes using satellite imagery is explored in the context of identifying feature points suitable for tracking. The feature points are determined based on the shape of complexes using the distance transform technique. This approach has been applied to the determination feature points for tropical convective complexes identified in a time series of global cloud imagery. The feature points are used to track the complexes, and from the tracks statistical diagnostic fields are computed. This approach allows the nature and distribution of organized deep convection in the Tropics to be explored.

Feature tracking on the unit-sphere

Techniques used in a previous study of the objective identification and tracking of meteorological features in model data are extended to the unit sphere. An alternative feature detection scheme is described based on cubic interpolation for the sphere and local maximization. The extension of the tracking technique, used in the previous study, to the unit sphere is described. An example of the application of these techniques to a global relative vorticity field from a model integration are presented and discussed.

A comparison of recent reanalysis datasets using objective feature tracking: Storm tracks and tropical easterly waves

Data from four recent reanalysis projects [ECMWF, NCEP-NCAR, NCEP - Department of Energy ( DOE), NASA] have been diagnosed at the scale of synoptic weather systems using an objective feature tracking method. The tracking statistics indicate that, overall, the reanalyses correspond very well in the Northern Hemisphere (NH) lower troposphere, although differences for the spatial distribution of mean intensities show that the ECMWF reanalysis is systematically stronger in the main storm track regions but weaker around major orographic features. A direct comparison of the track ensembles indicates a number of systems with a broad range of intensities that compare well among the reanalyses. In addition, a number of small-scale weak systems are found that have no correspondence among the reanalyses or that only correspond upon relaxing the matching criteria, indicating possible differences in location and/or temporal coherence. These are distributed throughout the storm tracks, particularly in the regions known for small-scale activity, such as secondary development regions and the Mediterranean. For the Southern Hemisphere (SH), agreement is found to be generally less consistent in the lower troposphere with significant differences in both track density and mean intensity. The systems that correspond between the various reanalyses are considerably reduced and those that do not match span a broad range of storm intensities. Relaxing the matching criteria indicates that there is a larger degree of uncertainty in both the location of systems and their intensities compared with the NH. At upper-tropospheric levels, significant differences in the level of activity occur between the ECMWF reanalysis and the other reanalyses in both the NH and SH winters. This occurs due to a lack of coherence in the apparent propagation of the systems in ERA15 and appears most acute above 500 hPa. This is probably due to the use of optimal interpolation data assimilation in ERA15. Also shown are results based on using the same techniques to diagnose the tropical easterly wave activity. Results indicate that the wave activity is sensitive not only to the resolution and assimilation methods used but also to the model formulation.

Semantic-level Visual Content Descriptor combining visual and textual cues as collaterals

In this paper, we introduce a novel high-level visual content descriptor which is devised for performing semantic-based image classification and retrieval. The work can be treated as an attempt to bridge the so called “semantic gap”. The proposed image feature vector model is fundamentally underpinned by the image labelling framework, called Collaterally Confirmed Labelling (CCL), which incorporates the collateral knowledge extracted from the collateral texts of the images with the state-of-the-art low-level image processing and visual feature extraction techniques for automatically assigning linguistic keywords to image regions. Two different high-level image feature vector models are developed based on the CCL labelling of results for the purposes of image data clustering and retrieval respectively. A subset of the Corel image collection has been used for evaluating our proposed method. The experimental results to-date already indicates that our proposed semantic-based visual content descriptors outperform both traditional visual and textual image feature models.