A high-order arbitrarily unstructured finite-volume model of the global atmosphere: tests solving the shallow-water equations

Simulations of the global atmosphere for weather and climate forecasting require fast and accurate solutions and so operational models use high-order finite differences on regular structured grids. This precludes the use of local refinement; techniques allowing local refinement are either expensive (eg. high-order finite element techniques) or have reduced accuracy at changes in resolution (eg. unstructured finite-volume with linear differencing). We present solutions of the shallow-water equations for westerly flow over a mid-latitude mountain from a finite-volume model written using OpenFOAM. A second/third-order accurate differencing scheme is applied on arbitrarily unstructured meshes made up of various shapes and refinement patterns. The results are as accurate as equivalent resolution spectral methods. Using lower order differencing reduces accuracy at a refinement pattern which allows errors from refinement of the mountain to accumulate and reduces the global accuracy over a 15 day simulation. We have therefore introduced a scheme which fits a 2D cubic polynomial approximately on a stencil around each cell. Using this scheme means that refinement of the mountain improves the accuracy after a 15 day simulation. This is a more severe test of local mesh refinement for global simulations than has been presented but a realistic test if these techniques are to be used operationally. These efficient, high-order schemes may make it possible for local mesh refinement to be used by weather and climate forecast models.

The accuracy of Doppler radar wind retrievals using insects as targets

Insect returns from the UK's Doppler weather radars were collected in the summers of 2007 and 2008, to ascertain their usefulness in providing information about boundary layer winds. Such observations could be assimilated into numerical weather prediction models to improve forecasts of convective showers before precipitation begins. Significant numbers of insect returns were observed during daylight hours on a number of days through this period, when they were detected at up to 30 km range from the radars, and up to 2 km above sea level. The range of detectable insect returns was found to vary with time of year and temperature. There was also a very weak correlation with wind speed and direction. Use of a dual-polarized radar revealed that the insects did not orient themselves at random, but showed distinct evidence of common orientation on several days, sometimes at an angle to their direction of travel. Observation minus model background residuals of wind profiles showed greater bias and standard deviation than that of other wind measurement types, which may be due to the insects' headings/airspeeds and to imperfect data extraction. The method used here, similar to the Met Office's procedure for extracting precipitation returns, requires further development as clutter contamination remained one of the largest error contributors. Wind observations derived from the insect returns would then be useful for data assimilation applications.

A fast radiative transfer model for the assimilation of water vapor radiances from the Kalpana very high resolution radiometer

A fast radiative transfer model (RTM) to compute emitted infrared radiances for a very high resolution radiometer (VHRR), onboard the operational Indian geostationary satellite Kalpana has been developed and verified. This work is a step towards the assimilation of Kalpana water vapor (WV) radiances into numerical weather prediction models. The fast RTM uses a regression‐based approach to parameterize channel‐specific convolved level to space transmittances. A comparison between the fast RTM and the line‐by‐line RTM demonstrated that the fast RTM can simulate line‐by‐line radiances for the Kalpana WV channel to an accuracy better than the instrument noise, while offering more rapid radiance calculations. A comparison of clear sky radiances of the Kalpana WV channel with the ECMWF model first guess radiances is also presented, aiming to demonstrate the fast RTM performance with the real observations. In order to assimilate the radiances from Kalpana, a simple scheme for bias correction has been suggested.

A GIS-based empirical model for vegetation prediction in Lefka Ori, Crete

The aim of the study was to establish and verify a predictive vegetation model for plant community distribution in the alti-Mediterranean zone of the Lefka Ori massif, western Crete. Based on previous work three variables were identified as significant determinants of plant community distribution, namely altitude, slope angle and geomorphic landform. The response of four community types against these variables was tested using classification trees analysis in order to model community type occurrence. V-fold cross-validation plots were used to determine the length of the best fitting tree. The final 9node tree selected, classified correctly 92.5% of the samples. The results were used to provide decision rules for the construction of a spatial model for each community type. The model was implemented within a Geographical Information System (GIS) to predict the distribution of each community type in the study site. The evaluation of the model in the field using an error matrix gave an overall accuracy of 71%. The user's accuracy was higher for the Crepis-Cirsium (100%) and Telephium-Herniaria community type (66.7%) and relatively lower for the Peucedanum-Alyssum and Dianthus-Lomelosia community types (63.2% and 62.5%, respectively). Misclassification and field validation points to the need for improved geomorphological mapping and suggests the presence of transitional communities between existing community types.

Impacts of forestry on nitrogen in upland and lowland catchments: a comparison of the River Severn at Plynlimon in mid-Wales and the Bedford Ouse in south-east England using the INCA Model

The impacts of afforestation at Plynlimon in the Severn catchment, mid-Wales. and in the Bedford Ouse catchment in south-east England are evaluated using the INCA model to simulate Nitrogen (N) fluxes and concentrations. The INCA model represents the key hydrological and N processes operating in catchments and simulates the daily dynamic behaviour as well as the annual fluxes. INCA has been applied to five years of data front the Hafren and Hore headwater sub-catchments (6.8 km(2) area in total) of the River Severn at Plytilimon and the model was calibrated and validated against field data. Simulation of afforestation is achieved by altering the uptake rate parameters in the model. INCA simulates the daily N behaviour in the catchments with good accuracy as well as reconstructing the annual budgets for N release following clearfelling a four-fold increase in N fluxes was followed by a slow recovery after re-afforestation. For comparison, INCA has been applied to the large (8380 km(2)) Bedford Ouse catchment to investigate the impact of replacing 20% arable land with forestry. The reduction in fertiliser inputs from arable farming and the N uptake by the forest are predicted to reduce the N flux reaching the main river system, leading to a 33% reduction in N-Nitrate concentrations in the river water.

A sensitivity analysis of soil moisture retrieval from the t-w microwave emission model

The potential of the τ-ω model for retrieving the volumetric moisture content of bare and vegetated soil from dual polarisation passive microwave data acquired at single and multiple angles is tested. Measurement error and several additional sources of uncertainty will affect the theoretical retrieval accuracy. These include uncertainty in the soil temperature, the vegetation structure and consequently its microwave singlescattering albedo, and uncertainty in soil microwave emissivity based on its roughness. To test the effects of these uncertainties for simple homogeneous scenes, we attempt to retrieve soil moisture from a number of simulated microwave brightness temperature datasets generated using the τ-ω model. The uncertainties for each influence are estimated and applied to curves generated for typical scenarios, and an inverse model used to retrieve the soil moisture content, vegetation optical depth and soil temperature. The effect of each influence on the theoretical soil moisture retrieval limit is explored, the likelihood of each sensor configuration meeting user requirements is assessed, and the most effective means of improving moisture retrieval indicated.

Comparison of energy evaluation systems and a mechanistic model for milk production by dairy cattle offered fresh grass-based diets

Grass-based diets are of increasing social-economic importance in dairy cattle farming, but their low supply of glucogenic nutrients may limit the production of milk. Current evaluation systems that assess the energy supply and requirements are based on metabolisable energy (ME) or net energy (NE). These systems do not consider the characteristics of the energy delivering nutrients. In contrast, mechanistic models take into account the site of digestion, the type of nutrient absorbed and the type of nutrient required for production of milk constituents, and may therefore give a better prediction of supply and requirement of nutrients. The objective of the present study is to compare the ability of three energy evaluation systems, viz. the Dutch NE system, the agricultural and food research council (AFRC) ME system, and the feed into milk (FIM) ME system, and of a mechanistic model based on Dijkstra et al. [Simulation of digestion in cattle fed sugar cane: prediction of nutrient supply for milk production with locally available supplements. J. Agric. Sci., Cambridge 127, 247-60] and Mills et al. [A mechanistic model of whole-tract digestion and methanogenesis in the lactating dairy cow: model development, evaluation and application. J. Anim. Sci. 79, 1584-97] to predict the feed value of grass-based diets for milk production. The dataset for evaluation consists of 41 treatments of grass-based diets (at least 0.75 g ryegrass/g diet on DM basis). For each model, the predicted energy or nutrient supply, based on observed intake, was compared with predicted requirement based on observed performance. Assessment of the error of energy or nutrient supply relative to requirement is made by calculation of mean square prediction error (MSPE) and by concordance correlation coefficient (CCC). All energy evaluation systems predicted energy requirement to be lower (6-11%) than energy supply. The root MSPE (expressed as a proportion of the supply) was lowest for the mechanistic model (0.061), followed by the Dutch NE system (0.082), FIM ME system (0.097) and AFRCME system(0.118). For the energy evaluation systems, the error due to overall bias of prediction dominated the MSPE, whereas for the mechanistic model, proportionally 0.76 of MSPE was due to random variation. CCC analysis confirmed the higher accuracy and precision of the mechanistic model compared with energy evaluation systems. The error of prediction was positively related to grass protein content for the Dutch NE system, and was also positively related to grass DMI level for all models. In conclusion, current energy evaluation systems overestimate energy supply relative to energy requirement on grass-based diets for dairy cattle. The mechanistic model predicted glucogenic nutrients to limit performance of dairy cattle on grass-based diets, and proved to be more accurate and precise than the energy systems. The mechanistic model could be improved by allowing glucose maintenance and utilization requirements parameters to be variable. (C) 2007 Elsevier B.V. All rights reserved.

Results of a mechanistic model estimating methane in relation to methane emissions measured in dairy cows

This investigation determines the accuracy of estimation of methanogenesis by a dynamic mechanistic model with real data determined in a respiration trial, where cows were fed a wide range of different carbohydrates included in the concentrates. The model was able to predict ECM (Energy corrected milk) very well, while the NDF digestibility of fibrous feed was less well predicted. Methane emissions were predicted quite well, with the exception of one diet containing wheat. The mechanistic model is therefore a helpful tool to estimate methanogenesis based on chemical analysis and dry matter intake, but the prediction can still be improved.

A GIS-based empirical model for vegetation prediction in Lefka Ori, Crete

The aim of the study was to establish and verify a predictive vegetation model for plant community distribution in the alti-Mediterranean zone of the Lefka Ori massif, western Crete. Based on previous work three variables were identified as significant determinants of plant community distribution, namely altitude, slope angle and geomorphic landform. The response of four community types against these variables was tested using classification trees analysis in order to model community type occurrence. V-fold cross-validation plots were used to determine the length of the best fitting tree. The final 9node tree selected, classified correctly 92.5% of the samples. The results were used to provide decision rules for the construction of a spatial model for each community type. The model was implemented within a Geographical Information System (GIS) to predict the distribution of each community type in the study site. The evaluation of the model in the field using an error matrix gave an overall accuracy of 71%. The user's accuracy was higher for the Crepis-Cirsium (100%) and Telephium-Herniaria community type (66.7%) and relatively lower for the Peucedanum-Alyssum and Dianthus-Lomelosia community types (63.2% and 62.5%, respectively). Misclassification and field validation points to the need for improved geomorphological mapping and suggests the presence of transitional communities between existing community types.

Statistical methods for ordered categorical data based on a constrained odds model

The proportional odds model provides a powerful tool for analysing ordered categorical data and setting sample size, although for many clinical trials its validity is questionable. The purpose of this paper is to present a new class of constrained odds models which includes the proportional odds model. The efficient score and Fisher's information are derived from the profile likelihood for the constrained odds model. These results are new even for the special case of proportional odds where the resulting statistics define the Mann-Whitney test. A strategy is described involving selecting one of these models in advance, requiring assumptions as strong as those underlying proportional odds, but allowing a choice of such models. The accuracy of the new procedure and its power are evaluated.

A predictive model for early-warning of Septoria leaf blotch on winter wheat

Disease-weather relationships influencing Septoria leaf blotch (SLB) preceding growth stage (GS) 31 were identified using data from 12 sites in the UK covering 8 years. Based on these relationships, an early-warning predictive model for SLB on winter wheat was formulated to predict the occurrence of a damaging epidemic (defined as disease severity of 5% or > 5% on the top three leaf layers). The final model was based on accumulated rain > 3 mm in the 80-day period preceding GS 31 (roughly from early-February to the end of April) and accumulated minimum temperature with a 0A degrees C base in the 50-day period starting from 120 days preceding GS 31 (approximately January and February). The model was validated on an independent data set on which the prediction accuracy was influenced by cultivar resistance. Over all observations, the model had a true positive proportion of 0.61, a true negative proportion of 0.73, a sensitivity of 0.83, and a specificity of 0.18. True negative proportion increased to 0.85 for resistant cultivars and decreased to 0.50 for susceptible cultivars. Potential fungicide savings are most likely to be made with resistant cultivars, but such benefits would need to be identified with an in-depth evaluation.

Rapid model quality assessment for protein structure predictions using the comparison of multiple models without structural alignments

MOTIVATION: The accurate prediction of the quality of 3D models is a key component of successful protein tertiary structure prediction methods. Currently, clustering or consensus based Model Quality Assessment Programs (MQAPs) are the most accurate methods for predicting 3D model quality; however they are often CPU intensive as they carry out multiple structural alignments in order to compare numerous models. In this study, we describe ModFOLDclustQ - a novel MQAP that compares 3D models of proteins without the need for CPU intensive structural alignments by utilising the Q measure for model comparisons. The ModFOLDclustQ method is benchmarked against the top established methods in terms of both accuracy and speed. In addition, the ModFOLDclustQ scores are combined with those from our older ModFOLDclust method to form a new method, ModFOLDclust2, that aims to provide increased prediction accuracy with negligible computational overhead. RESULTS: The ModFOLDclustQ method is competitive with leading clustering based MQAPs for the prediction of global model quality, yet it is up to 150 times faster than the previous version of the ModFOLDclust method at comparing models of small proteins (<60 residues) and over 5 times faster at comparing models of large proteins (>800 residues). Furthermore, a significant improvement in accuracy can be gained over the previous clustering based MQAPs by combining the scores from ModFOLDclustQ and ModFOLDclust to form the new ModFOLDclust2 method, with little impact on the overall time taken for each prediction. AVAILABILITY: The ModFOLDclustQ and ModFOLDclust2 methods are available to download from: http://www.reading.ac.uk/bioinf/downloads/ CONTACT: l.j.mcguffin@reading.ac.uk.

The effects of environmental perturbation and measurement error on estimates of the shape parameter in the theta-logistic model of population regulation

The theta-logistic is a widely used generalisation of the logistic model of regulated biological processes which is used in particular to model population regulation. Then the parameter theta gives the shape of the relationship between per-capita population growth rate and population size. Estimation of theta from population counts is however subject to bias, particularly when there are measurement errors. Here we identify factors disposing towards accurate estimation of theta by simulation of populations regulated according to the theta-logistic model. Factors investigated were measurement error, environmental perturbation and length of time series. Large measurement errors bias estimates of theta towards zero. Where estimated theta is close to zero, the estimated annual return rate may help resolve whether this is due to bias. Environmental perturbations help yield unbiased estimates of theta. Where environmental perturbations are large, estimates of theta are likely to be reliable even when measurement errors are also large. By contrast where the environment is relatively constant, unbiased estimates of theta can only be obtained if populations are counted precisely Our results have practical conclusions for the design of long-term population surveys. Estimation of the precision of population counts would be valuable, and could be achieved in practice by repeating counts in at least some years. Increasing the length of time series beyond ten or 20 years yields only small benefits. if populations are measured with appropriate accuracy, given the level of environmental perturbation, unbiased estimates can be obtained from relatively short censuses. These conclusions are optimistic for estimation of theta. (C) 2008 Elsevier B.V All rights reserved.

Benchmarking consensus model quality assessment for protein fold recognition

Background: Selecting the highest quality 3D model of a protein structure from a number of alternatives remains an important challenge in the field of structural bioinformatics. Many Model Quality Assessment Programs (MQAPs) have been developed which adopt various strategies in order to tackle this problem, ranging from the so called "true" MQAPs capable of producing a single energy score based on a single model, to methods which rely on structural comparisons of multiple models or additional information from meta-servers. However, it is clear that no current method can separate the highest accuracy models from the lowest consistently. In this paper, a number of the top performing MQAP methods are benchmarked in the context of the potential value that they add to protein fold recognition. Two novel methods are also described: ModSSEA, which based on the alignment of predicted secondary structure elements and ModFOLD which combines several true MQAP methods using an artificial neural network. Results: The ModSSEA method is found to be an effective model quality assessment program for ranking multiple models from many servers, however further accuracy can be gained by using the consensus approach of ModFOLD. The ModFOLD method is shown to significantly outperform the true MQAPs tested and is competitive with methods which make use of clustering or additional information from multiple servers. Several of the true MQAPs are also shown to add value to most individual fold recognition servers by improving model selection, when applied as a post filter in order to re-rank models. Conclusion: MQAPs should be benchmarked appropriately for the practical context in which they are intended to be used. Clustering based methods are the top performing MQAPs where many models are available from many servers; however, they often do not add value to individual fold recognition servers when limited models are available. Conversely, the true MQAP methods tested can often be used as effective post filters for re-ranking few models from individual fold recognition servers and further improvements can be achieved using a consensus of these methods.

Liposomes and skin: From drug delivery to model membranes

The early eighties saw the introduction of liposomes as skin drug delivery systems, initially promoted primarily for localised effects with minimal systemic delivery. Subsequently, a novel ultradeformable vesicular system (termed "Transfersomes" by the inventors) was reported for transdermal delivery with an efficiency similar to subcutaneous injection. Further research illustrated that the mechanisms of liposome action depended on the application regime and the vesicle composition and morphology. Ethical, health and supply problems with human skin have encouraged researchers to use skin models. 'IYaditional models involved polymer membranes and animal tissue, but whilst of value for release studies, such models are not always good mimics for the complex human skin barrier, particularly with respect to the stratum corneal intercellular lipid domains. These lipids have a multiply bilayered organization, a composition and organization somewhat similar to liposomes, Consequently researchers have used vesicles as skin model membranes. Early work first employed phospholipid liposomes and tested their interactions with skin penetration enhancers, typically using thermal analysis and spectroscopic analyses. Another approach probed how incorporation of compounds into liposomes led to the loss of entrapped markers, analogous to "fluidization" of stratum corneum lipids on treatment with a penetration enhancer. Subsequently scientists employed liposomes formulated with skin lipids in these types of studies. Following a brief description of the nature of the skin barrier to transdermal drug delivery and the use of liposomes in drug delivery through skin, this article critically reviews the relevance of using different types of vesicles as a model for human skin in permeation enhancement studies, concentrating primarily on liposomes after briefly surveying older models. The validity of different types of liposome is considered and traditional skin models are compared to vesicular model membranes for their precision and accuracy as skin membrane mimics. (c) 2008 Elsevier B.V. All rights reserved.