81 resultados para Cheminformatics, (Q)SAR, Cross-Validation, Visualization, 3D-Space
Resumo:
The paper discusses the wide variety of ways in which remotely sensed data are being utilized in river flood inundation modeling. Model parameterization is being aided using airborne LiDAR data to provide topography of the floodplain for use as model bathymetry, and vegetation heights in the floodplain for use in estimating floodplain friction factors. Model calibration and validation are being aided by comparing the flood extent observed in SAR images with the extent predicted by the model. The recent extension of this to the observation of urban flooding using high resolution TerraSAR-X data is described. Possible future research directions are considered.
Resumo:
This article describes an empirical, user-centred approach to explanation design. It reports three studies that investigate what patients want to know when they have been prescribed medication. The question is asked in the context of the development of a drug prescription system called OPADE. The system is aimed primarily at improving the prescribing behaviour of physicians, but will also produce written explanations for indirect users such as patients. In the first study, a large number of people were presented with a scenario about a visit to the doctor, and were asked to list the questions that they would like to ask the doctor about the prescription. On the basis of the results of the study, a categorization of question types was developed in terms of how frequently particular questions were asked. In the second and third studies a number of different explanations were generated in accordance with this categorization, and a new sample of people were presented with another scenario and were asked to rate the explanations on a number of dimensions. The results showed significant differences between the different explanations. People preferred explanations that included items corresponding to frequently asked questions in study 1. For an explanation to be considered useful, it had to include information about side effects, what the medication does, and any lifestyle changes involved. The implications of the results of the three studies are discussed in terms of the development of OPADE's explanation facility.
Resumo:
Real-time rainfall monitoring in Africa is of great practical importance for operational applications in hydrology and agriculture. Satellite data have been used in this context for many years because of the lack of surface observations. This paper describes an improved artificial neural network algorithm for operational applications. The algorithm combines numerical weather model information with the satellite data. Using this algorithm, daily rainfall estimates were derived for 4 yr of the Ethiopian and Zambian main rainy seasons and were compared with two other algorithms-a multiple linear regression making use of the same information as that of the neural network and a satellite-only method. All algorithms were validated against rain gauge data. Overall, the neural network performs best, but the extent to which it does so depends on the calibration/validation protocol. The advantages of the neural network are most evident when calibration data are numerous and close in space and time to the validation data. This result emphasizes the importance of a real-time calibration system.
Resumo:
Two ongoing projects at ESSC that involve the development of new techniques for extracting information from airborne LiDAR data and combining this information with environmental models will be discussed. The first project in conjunction with Bristol University is aiming to improve 2-D river flood flow models by using remote sensing to provide distributed data for model calibration and validation. Airborne LiDAR can provide such models with a dense and accurate floodplain topography together with vegetation heights for parameterisation of model friction. The vegetation height data can be used to specify a friction factor at each node of a model’s finite element mesh. A LiDAR range image segmenter has been developed which converts a LiDAR image into separate raster maps of surface topography and vegetation height for use in the model. Satellite and airborne SAR data have been used to measure flood extent remotely in order to validate the modelled flood extent. Methods have also been developed for improving the models by decomposing the model’s finite element mesh to reflect floodplain features such as hedges and trees having different frictional properties to their surroundings. Originally developed for rural floodplains, the segmenter is currently being extended to provide DEMs and friction parameter maps for urban floods, by fusing the LiDAR data with digital map data. The second project is concerned with the extraction of tidal channel networks from LiDAR. These networks are important features of the inter-tidal zone, and play a key role in tidal propagation and in the evolution of salt-marshes and tidal flats. The study of their morphology is currently an active area of research, and a number of theories related to networks have been developed which require validation using dense and extensive observations of network forms and cross-sections. The conventional method of measuring networks is cumbersome and subjective, involving manual digitisation of aerial photographs in conjunction with field measurement of channel depths and widths for selected parts of the network. A semi-automatic technique has been developed to extract networks from LiDAR data of the inter-tidal zone. A multi-level knowledge-based approach has been implemented, whereby low level algorithms first extract channel fragments based mainly on image properties then a high level processing stage improves the network using domain knowledge. The approach adopted at low level uses multi-scale edge detection to detect channel edges, then associates adjacent anti-parallel edges together to form channels. The higher level processing includes a channel repair mechanism.
Progress on “Changing coastlines: data assimilation for morphodynamic prediction and predictability”
Resumo:
The task of assessing the likelihood and extent of coastal flooding is hampered by the lack of detailed information on near-shore bathymetry. This is required as an input for coastal inundation models, and in some cases the variability in the bathymetry can impact the prediction of those areas likely to be affected by flooding in a storm. The constant monitoring and data collection that would be required to characterise the near-shore bathymetry over large coastal areas is impractical, leaving the option of running morphodynamic models to predict the likely bathymetry at any given time. However, if the models are inaccurate the errors may be significant if incorrect bathymetry is used to predict possible flood risks. This project is assessing the use of data assimilation techniques to improve the predictions from a simple model, by rigorously incorporating observations of the bathymetry into the model, to bring the model closer to the actual situation. Currently we are concentrating on Morecambe Bay as a primary study site, as it has a highly dynamic inter-tidal zone, with changes in the course of channels in this zone impacting the likely locations of flooding from storms. We are working with SAR images, LiDAR, and swath bathymetry to give us the observations over a 2.5 year period running from May 2003 – November 2005. We have a LiDAR image of the entire inter-tidal zone for November 2005 to use as validation data. We have implemented a 3D-Var data assimilation scheme, to investigate the improvements in performance of the data assimilation compared to the previous scheme which was based on the optimal interpolation method. We are currently evaluating these different data assimilation techniques, using 22 SAR data observations. We will also include the LiDAR data and swath bathymetry to improve the observational coverage, and investigate the impact of different types of observation on the predictive ability of the model. We are also assessing the ability of the data assimilation scheme to recover the correct bathymetry after storm events, which can dramatically change the bathymetry in a short period of time.
Resumo:
As a continuing effort to establish the structure-activity relationships (SARs) within the series of the angiotensin II antagonists (sartans), a pharmacophoric model was built by using novel TOPP 3D descriptors. Statistical values were satisfactory (PC4: r(2)=0.96, q(2) ((5) (random) (groups))=0.84; SDEP=0.26) and encouraged the synthesis and consequent biological evaluation of a series of new pyrrolidine derivatives. SAR together with a combined 3D quantitative SAR and high-throughput virtual screening showed that the newly synthesized 1-acyl-N-(biphenyl-4-ylmethyl)pyrrolidine-2-carboxamides may represent an interesting starting point for the design of new antihypertensive agents. In particular, biological tests performed on CHO-hAT(1) cells stably expressing the human AT(1) receptor showed that the length of the acyl chain is crucial for the receptor interaction and that the valeric chain is the optimal one.
Resumo:
Two new metal-organic based polymeric complexes, [Cu-4(O2CCH2CO2)(4)(L)].7H(2)O (1) and [CO2(O2CCH2CO2)(2)(L)].2H(2)O (2) [L = hexamethylenetetramine (urotropine)], have been synthesized and characterized by X-ray crystal structure determination and magnetic studies. Complex 1 is a 1D coordination polymer comprising a carboxylato, bridged Cu-4 moiety linked by a tetradentate bridging urotropine. Complex 2 is a 3D coordination polymer made of pseudo-two-dimensional layers of Co(II) ions linked by malonate anions in syn-anticonformation which are bridged by bidentate urotropine in trans fashion, Complex 1 crystallizes in the orthothombic system, space group Pmmn, with a = 14,80(2) Angstrom, b = 14.54(2) Angstrom, c = 7.325(10) Angstrom, beta = 90degrees, and Z = 4. Complex 2 crystallizes in the orthorhombic system, space group Imm2, a = 7.584(11) Angstrom, b = 15.80(2) Angstrom, c = 6.939(13) Angstrom, beta = 90.10degrees(1), and Z = 4. Variable temperature (300-2 K) magnetic behavior reveals the existence of ferro- and antiferromagnetic interactions in 1 and only antiferromagnetic interactions in 2. The best fitted parameters for complex 1 are J = 13.5 cm(-1), J = -18.1 cm(-1), and g = 2.14 considering only intra-Cu-4 interactions through carboxylate and urotropine pathways. In case of complex 2, the fit of the magnetic data considering intralayer interaction through carboxylate pathway as well as interlayer interaction via urotropine pathway gave no satisfactory result at this moment using any model known due to considerable orbital contribution of Co(II) ions to the magnetic moment and its complicated structure. Assuming isolated Co(II) ions (without any coupling, J = 0) the shape of the chi(M)T curve fits well with experimental data except at very low temperatures.
Resumo:
Modal filtering is based on the capability of single-mode waveguides to transmit only one complex amplitude function to eliminate virtually any perturbation of the interfering wavefronts, thus making very high rejection ratios possible in a nulling interferometer. In the present paper we focus on the progress of Integrated Optics in the thermal infrared [6-20 mu m] range, one of the two candidate technologies for the fabrication of Modal Filters, together with fiber optics. In conclusion of the European Space Agency's (ESA) "Integrated Optics for Darwin" activity, etched layers of clialcogenide material deposited on chalcogenide glass substrates was selected among four candidates as the technology with the best potential to simultaneously meet the filtering efficiency, absolute and spectral transmission, and beam coupling requirements. ESA's new "Integrated Optics" activity started at mid-2007 with the purpose of improving the technology until compliant prototypes can be manufactured and validated, expectedly by the end of 2009. The present paper aims at introducing the project and the components requirements and functions. The selected materials and preliminary designs, as well as the experimental validation logic and test benches are presented. More details are provided on the progress of the main technology: vacuum deposition in the co-evaporation mode and subsequent etching of chalcogenide layers. In addition., preliminary investigations of an alternative technology based on burying a chalcogenide optical fiber core into a chalcogenide substrate are presented. Specific developments of anti-reflective solutions designed for the mitigation of Fresnel losses at the input and output surface of the components are also introduced.
Resumo:
This paper describes the SIMULINK implementation of a constrained predictive control algorithm based on quadratic programming and linear state space models, and its application to a laboratory-scale 3D crane system. The algorithm is compatible with Real Time. Windows Target and, in the case of the crane system, it can be executed with a sampling period of 0.01 s and a prediction horizon of up to 300 samples, using a linear state space model with 3 inputs, 5 outputs and 13 states.
Resumo:
The identification and visualization of clusters formed by motor unit action potentials (MUAPs) is an essential step in investigations seeking to explain the control of the neuromuscular system. This work introduces the generative topographic mapping (GTM), a novel machine learning tool, for clustering of MUAPs, and also it extends the GTM technique to provide a way of visualizing MUAPs. The performance of GTM was compared to that of three other clustering methods: the self-organizing map (SOM), a Gaussian mixture model (GMM), and the neural-gas network (NGN). The results, based on the study of experimental MUAPs, showed that the rate of success of both GTM and SOM outperformed that of GMM and NGN, and also that GTM may in practice be used as a principled alternative to the SOM in the study of MUAPs. A visualization tool, which we called GTM grid, was devised for visualization of MUAPs lying in a high-dimensional space. The visualization provided by the GTM grid was compared to that obtained from principal component analysis (PCA). (c) 2005 Elsevier Ireland Ltd. All rights reserved.
Resumo:
This paper describes the design and manufacture of a set of precision cooled (210K) narrow-bandpass filters for the infrared imager and sounder on the Indian Space Research Organisation (ISRO) INSAT-3D meteorological satellite. We discuss the basis for the choice of multilayer coating designs and materials for 21 differing filter channels, together with their temperature-dependence, thin film deposition technologies, substrate metrology, and environmental durability performance. (C) 2008 Optical Society of America.
Resumo:
The assimilation of Doppler radar radial winds for high resolution NWP may improve short term forecasts of convective weather. Using insects as the radar target, it is possible to provide wind observations during convective development. This study aims to explore the potential of these new observations, with three case studies. Radial winds from insects detected by 4 operational weather radars were assimilated using 3D-Var into a 1.5 km resolution version of the Met Office Unified Model, using a southern UK domain and no convective parameterization. The effect on the analysis wind was small, with changes in direction and speed up to 45° and 2 m s−1 respectively. The forecast precipitation was perturbed in space and time but not substantially modified. Radial wind observations from insects show the potential to provide small corrections to the location and timing of showers but not to completely relocate convergence lines. Overall, quantitative analysis indicated the observation impact in the three case studies was small and neutral. However, the small sample size and possible ground clutter contamination issues preclude unequivocal impact estimation. The study shows the potential positive impact of insect winds; future operational systems using dual polarization radars which are better able to discriminate between insects and clutter returns should provided a much greater impact on forecasts.
Resumo:
*** Purpose – Computer tomography (CT) for 3D reconstruction entails a huge number of coplanar fan-beam projections for each of a large number of 2D slice images, and excessive radiation intensities and dosages. For some applications its rate of throughput is also inadequate. A technique for overcoming these limitations is outlined. *** Design methodology/approach – A novel method to reconstruct 3D surface models of objects is presented, using, typically, ten, 2D projective images. These images are generated by relative motion between this set of objects and a set of ten fanbeam X-ray sources and sensors, with their viewing axes suitably distributed in 2D angular space. *** Findings – The method entails a radiation dosage several orders of magnitude lower than CT, and requires far less computational power. Experimental results are given to illustrate the capability of the technique *** Practical implications – The substantially lower cost of the method and, more particularly, its dramatically lower irradiation make it relevant to many applications precluded by current techniques *** Originality/value – The method can be used in many applications such as aircraft hold-luggage screening, 3D industrial modelling and measurement, and it should also have important applications to medical diagnosis and surgery.