Selection of an appropriate model to predict plume dispersion in coastal areas

In order to suggest a new methodology for selecting an appropriate dispersion model, various statistical measures having respective characteristics and recommended value ranges were integrated to produce a new single index by using fuzzy inference where eight statistical measures for various model results, including fractional bias (FB), normalized mean square error (NMSE), geometric bias mean (MG), geometric bias variance (VG), within a factor of two (FAC2), index of agreement (IOA), unpaired accuracy of the peak concentration (UAPC), and mean relative error (MRE), were taken as premise part variables. The new methodology using a single index was applied to the prediction of ground-level SO₂ concentration of 1-h average in coastal areas, where eight modeling combinations were organized with fumigation models, σ_y schemes for pre-fumigation, and modification schemes for σ_y during fumigation. As a result, the fumigation model of Lyons and Cole was found to have better predictability than the modified Gaussian model assuming that whole plume is immerged into the Thermal Internal Boundary Layer (TIBL). Again, a better scheme of σ_y (fumigation) was discerned. This approach, which employed the new integrated index, appears to be applicable to model evaluation or selection in various areas including complex coastal areas.     

Efficient model calibration method based on phase experiments for anaerobic–anoxic/nitrifying (A2N) two-sludge process

A systematic calibration and validation procedure for the complex mechanistic modeling of anaerobic–anoxic/nitrifying (A2N) two-sludge system is needed. An efficient method based on phase experiments, sensitivity analysis, and genetic algorithm is proposed here for model calibration. Phase experiments (anaerobic phosphorus release, aerobic nitrification, and anoxic denitrifying phosphate accumulation) in an A2N sequencing batch reactor (SBR) were performed to reflect the process conditions accurately and improve the model calibration efficiency. The calibrated model was further validated using 30 batch experiments and 3-month dynamic continuous flow (CF) experiments for A2N-SBR and CF-A2N process, respectively. Several statistical criteria were conducted to evaluate the accuracy of model predications, including the average relative deviation (ARD), mean absolute error (MAE), root mean square error (RMSE), and Janus coefficient. Visual comparisons and statistical analyses indicated that the calibrated model could provide accurate predictions for the effluent chemical oxygen demand (COD), ammonia nitrogen (NH₄ ⁺-N), total nitrogen (TN), and total phosphorus (TP), with only one iteration.

     

Predictions of U.K. regulated power station contributions to regional air pollution and deposition: a model comparison exercise

Contributions of the emissions from a U.K. regulated fossil-fuel power station to regional air pollution and deposition are estimated using four air quality modeling systems for the year 2003. The modeling systems vary in complexity and emphasis in the way they treat atmospheric and chemical processes, and include the Community Multiscale Air Quality (CMAQ) modeling system in its versions 4.6 and 4.7, a nested modeling system that combines long- and short-range impacts (referred to as TRACK-ADMS [Trajectory Model with Atmospheric Chemical Kinetics-Atmospheric Dispersion Modelling System]), and the Fine Resolution Atmospheric Multi-pollutant Exchange (FRAME) model. An evaluation of the baseline calculations against U.K. monitoring network data is performed. The CMAQ modeling system version 4.6 data set is selected as the reference data set for the model footprint comparison. The annual mean air concentration and total deposition footprints are summarized for each modeling system. The footprints of the power station emissions can account for a significant fraction of the local impacts for some species (e.g., more than 50% for SO2 air concentration and non-sea-salt sulfur deposition close to the source) for 2003. The spatial correlation and the coefficient of variation of the root mean square error (CVRMSE) are calculated between each model footprint and that calculated by the CMAQ modeling system version 4.6. The correlation coefficient quantifies model agreement in terms of spatial patterns, and the CVRMSE measures the magnitude of the difference between model footprints. Possible reasons for the differences between model results are discussed. Finally, implications and recommendations for the regulatory assessment of the impact of major industrial sources using regional air quality modeling systems are discussed in the light of results from this case study.     

A comparison of DEMETRA individual QSARs with an index for evaluation of uncertainty

Quantitative structure-activity relationships (QSARs) urgently need to be applied in regulatory programs. Many QSAR models can predict the effect of a wide range of substances to different endpoints, particularly in the case of ecotoxicity, but it is difficult to choose the most appropriate model on the basis of the requirements of the application. During the EC-funded project DEMETRA (www.demetra-tox.net) a huge number of QSAR models have been developed for the prediction of different ecotoxicological endpoints. DEMETRA individual models on rainbow trout LC50 after 96 h, water flea LC50 after 48 h and honey bee LD50 after 48 h have been used as a QSAR database to test the advantages of a new index for evaluating model uncertainty. This index takes into consideration the number of outliers (weighted on the total number of compounds) and their root mean square error. Application on the DEMETRA QSAR database indicated that the index can identify the models with the best performance with regard to outliers, and can be used, together with other classical statistical measures (e.g., the squared correlation coefficient), to support the evaluation of QSAR models.     

Two-days ahead prediction of daily maximum concentrations of SO2, O3, PM10, NO2, CO in the urban area of Palermo,Italy

Artificial neural networks are functional alternative techniques in modelling the intricate vehicular exhaust emission dispersion phenomenon. Pollutant predictions are notoriously complex when using either deterministic or stochastic models, which explains why this model was developed using a neural network. Neural networks have the ability to learn about non-linear relationships between the used variables. In this paper a recurrent neural network (Elman model) based forecaster for the prediction of daily maximum concentrations of SO₂, O₃, PM10, NO₂, CO in the city of Palermo is proposed. The effectiveness of the presented forecaster was tested using a time series recorded between 1 January 2003 to 31 December 2004 in eight monitoring stations in urban area of Palermo (Italy). Experimental trials show that the developed and tuned model is appropriate, giving small values of root mean square error (RMSE) , mean absolute error (MAE) and mean square error (MSE). In addition, the related correlation coefficient ranges from 0.72 to 0.97 for each forecasted pollutant, underlying a small difference between the forecasted and the measured values. The above results make the proposed forecaster a powerful tool for pollution management systems.     

Application of HYDRUS 1D model for assessment of phenol–soil adsorption dynamics

Laboratory-scale batch, vertical, and horizontal column experiments were conducted to investigate the attenuative capacity of a fine-grained clayey soil of local origin in the surrounding of a steel plant wastewater discharge site in West Bengal, India, for removal of phenol. Linear, Langmuir, and Freundlich isotherm plots from batch experimental data revealed that Freundlich isotherm model was reasonably fitted (R ²?=?0.94). The breakthrough column experiments were also carried out with different soil bed heights (5, 10, and 15 cm) under uniform flow to study the hydraulic movements of phenol by evaluating time concentration flow behavior using bromide as a tracer. The horizontal migration test was also conducted in the laboratory using adsorptive phenol and nonreactive bromide tracer to explore the movement of solute in a horizontal distance. The hydrodynamic dispersion coefficients (D) in the vertical and horizontal directions in the soil were estimated using nonlinear least-square parameter optimization method in CXTFIT model. In addition, the equilibrium convection dispersion model in HYDRUS 1D was also examined to simulate the fate and transport of phenol in vertical and horizontal directions using Freundlich isotherm constants and estimated hydrodynamic parameters as input in the model. The model efficacy and validation were examined through statistical parameters such as the coefficient of determination (R ²), root mean square error and design of index (d).     

Modeling distributions of air pollutant concentrations—II. Estimation of one and two parameter statistical distributions

In Part I of this series Taylor, Jakeman and Simpson (1986, Atmospheric Environment, 20, 1781–1789) examined the problem of identifying the appropriate distributional form for air pollution concentration data. In this paper we examine the parameter estimation problem. Monte Carlo simulation is used to compare methods for fitting statistical distributions to such data where the distributional form is known. Three methods are investigated for estimating the parameters of the lognormal distribution, two methods for the exponential distribution, three methods for the γ-distribution and four methods for the Weibull distribution. For all distributions and for each method we examine the accuracy with which the upper percentiles of the distribution are evaluated as it is these percentiles which are referred to by air quality standards. For each distribution a simple empirical model, which yields approximations to the relative root mean square error of the percentile estimates against sample size and parameter values, is developed and demonstrated. Thus for each distributional model an estimate of the relative error associated with evaluating high pollutant levels may be readily determined.     

Simulation of large particle transport near the surface under stable conditions: comparison with the Hanford tracer experiments

A plume model is presented describing the downwind transport of large particles (1–100 μm) under stable conditions. The model includes both vertical variations in wind speed and turbulence intensity as well as an algorithm for particle deposition at the surface. Model predictions compare favorably with the Hanford single and dual tracer experiments of crosswind integrated concentration (for particles: relative bias=−0.02 and 0.16, normalized mean square error=0.61 and 0.14, for the single and dual tracer experiments, respectively), whereas the US EPA's fugitive dust model consistently overestimates the observed concentrations at downwind distances beyond several hundred meters (for particles: relative bias=0.31 and 2.26, mean square error=0.42 and 1.71, respectively). For either plume model, the measured ratio of particle to gas concentration is consistently overestimated when using the deposition velocity algorithm of Sehmel and Hodgson (1978. DOE Report PNL-SA-6721, Pacific Northwest Laboratories, Richland, WA). In contrast, these same ratios are predicted with relatively little bias when using the algorithm of Kim et al. (2000. Atmospheric Environment 34 (15), 2387–2397).     

Model for forecasting expressway fine particulate matter and carbon monoxide concentration: application of regression and neural network models

The Borman Expressway is a heavily traveled 16-mi segment of the Interstate 80/94 freeway through Northwestern Indiana. The Lake and Porter counties through which this expressway passes are designated as particulate matter < 2.5 microm (PM2.5) and ozone 8-hr standard nonattainment areas. The Purdue University air quality group has been collecting PM2.5, carbon monoxide (CO), wind speed, wind direction, pressure, and temperature data since September 1999. In this work, regression and neural network models were developed for forecasting hourly PM2.5 and CO concentrations. Time series of PM2.5 and CO concentrations, traffic data, and meteorological parameters were used for developing the neural network and regression models. The models were compared using a number of statistical quality indicators. Both models had reasonable accuracy in predicting hourly PM2.5 concentration with coefficient of determination -0.80, root mean square error (RMSE) <4 microg/m3, and index of agreement (IA) > 0.90. For CO prediction, both models showed moderate forecasting performance with a coefficient of determination -0.55, RMSE < 0.50 ppm, and IA -0.85. These models are computationally less cumbersome and require less number of predictors as compared with the deterministic models. The availability of real time PM2.5 and CO forecasts will help highway managers to identify air pollution episodic events beforehand and to determine mitigation strategies.     

Evaluation of the CAR-FMI model against measurements near a major road

A field measurement campaign was conducted near a major road in southern Finland from September 15 to October 30, 1995. The concentrations of NO, NO₂ and O₃ were measured simultaneously at three locations, at three heights (3.5, 6 and 10 m) on both sides of the road. Traffic densities and relevant meteorological parameters were also measured on-site. We have compared measured concentration data with the predictions of the road network dispersion model CAR-FMI, used in combination with a meteorological pre-processing model MPP-FMI. In comparison with corresponding results presented previously in the literature, the agreement of measured and predicted datasets was good, as measured using various statistical parameters. For all data (N=587), the index of agreement (IA) was 0.83, 0.82 and 0.89 for the measurements of NO_x, NO₂ and O₃, respectively. The IA is a statistical measure of the correlation of the predicted and measured time series of concentrations. However, the modelling system overpredicts NO_x concentrations with a fractional bias FB=+13%, and O₃ concentrations with FB=+8%, while for NO₂ concentrations FB=−2%. We also analyzed the difference between model predictions and measured data in terms of meteorological parameters. Model performance clearly deteriorated as the wind direction approached a direction parallel to the road, and for the lowest wind speeds. The range of variability concerning atmospheric stability, ambient temperature and the amount of solar radiation was modest during the measurement campaign. As expected, no clear dependencies of model performance were therefore detected in terms of these parameters. The experimental dataset is available for the evaluation of other roadside dispersion models.     

A combined model–observation approach to estimate historic gridded fields of PM2.5 mass and species concentrations

This paper introduces a methodology for estimating gridded fields of total and speciated fine particulate matter (PM_2.5) concentrations for time periods and regions not covered by observational data. The methodology is based on performing long-term regional scale meteorological and air quality simulations and then integrating these simulations with available observational data. To illustrate this methodology, we present an application in which year-round simulations with a meteorological model (the National Center for Atmospheric Research/Penn State Mesoscale Model, hereafter referred to as MM5) and a photochemical air quality model (the Community Multiscale Air Quality Model, hereafter referred to as CMAQ) have been performed over the northeastern United States for 1988–2005. Model evaluation results for total PM_2.5 mass and individual species for the time period from 2000 to 2005 show that model performance varies by species, season, and location. Therefore, an approach is developed to adjust CMAQ output with factors based on these three variables. The adjusted model values for total PM_2.5 mass for 2000–2005 are compared against independent measurements not utilized for the adjustment approach. This comparison reveals that the adjusted model values have a lower root mean square error (RMSE) and higher correlation coefficients than the original model values. Furthermore, the PM_2.5 estimates from these adjusted model values are compared against an alternate method for estimating historic PM_2.5 values that is based on PM_2.5/PM₁₀ ratios calculated at co-located monitors. Results reveal that both methods yield estimates of historic PM_2.5 mass that are broadly consistent; however, the adjusted CMAQ values provide greater spatial coverage and information for PM_2.5 species in addition to total PM_2.5 mass. Finally, strengths and limitations of the proposed approach are discussed in the context of potential uses of this method.     

Optimal reduction of the ozone monitoring network over France

Ozone is a harmful air pollutant at ground level, and its concentrations are measured with routine monitoring networks. Due to the heterogeneous nature of ozone fields, the spatial distribution of the ozone concentration measurements is very important. Therefore, the evaluation of distributed monitoring networks is of both theoretical and practical interests. In this study, we assess the efficiency of the ozone monitoring network over France (BDQA) by investigating a network reduction problem. We examine how well a subset of the BDQA network can represent the full network. The performance of a subnetwork is taken to be the root mean square error (rmse) of the hourly ozone mean concentration estimations over the whole network given the observations from that subnetwork. Spatial interpolations are conducted for the ozone estimation taking into account the spatial correlations. Several interpolation methods, namely ordinary kriging, simple kriging, kriging about the means, and consistent kriging about the means, are compared for a reliable estimation. Exponential models are employed for the spatial correlations. It is found that the statistical information about the means improves significantly the kriging results, and that it is necessary to consider the correlation model to be hourly-varying and daily stationary. The network reduction problem is solved using a simulated annealing algorithm. Significant improvements can be obtained through these optimizations. For instance, removing optimally half the stations leads to an estimation error of the order of the standard observational error (10 μg m^?3). The resulting optimal subnetworks are dense in urban agglomerations around Paris (Île-de-France) and Nice (Côte d’Azur), where high ozone concentrations and strong heterogeneity are observed. The optimal subnetworks are probably dense near frontiers because beyond these frontiers there is no observation to reduce the uncertainty of the ozone field. For large rural regions, the stations are uniformly distributed. The fractions between urban, suburban and rural stations are rather constant for optimal subnetworks of larger size (beyond 100 stations). By contrast, for smaller subnetworks, the urban stations dominate.     

Prediction of the adsorption capability onto activated carbon of a large data set of chemicals by local lazy regression method

Accurate quantitative structure–property relationship (QSPR) models based on a large data set containing a total of 3483 organic compounds were developed to predict chemicals’ adsorption capability onto activated carbon in gas phrase. Both global multiple linear regression (MLR) method and local lazy regression (LLR) method were used to develop QSPR models. The results proved that LLR has prediction accuracy 10% higher than that of MLR model. By applying LLR method we can predict the test set (787 compounds) with Q²_ext of 0.900 and root mean square error (RMSE) of 0.129. The accurate model based on this large data set could be useful to predict adsorption property of new compounds since such model covers a highly diverse structural space.     

Ozone levels in the empty quarter of Saudi Arabia—application of adaptive neuro-fuzzy model

In arid regions, primary pollutants may contribute to the increase of ozone levels and cause negative effects on biotic health. This study investigates the use of adaptive neuro-fuzzy inference system (ANFIS) for ozone prediction. The initial fuzzy inference system is developed by using fuzzy C-means (FCM) and subtractive clustering (SC) algorithms, which determines the important rules, increases generalization capability of the fuzzy inference system, reduces computational needs, and ensures speedy model development. The study area is located in the Empty Quarter of Saudi Arabia, which is considered as a source of huge potential for oil and gas field development. The developed clustering algorithm-based ANFIS model used meteorological data and derived meteorological data, along with NO and NO₂ concentrations and their transformations, as inputs. The root mean square error and Willmott’s index of agreement of the FCM- and SC-based ANFIS models are 3.5 ppbv and 0.99, and 8.9 ppbv and 0.95, respectively. Based on the analysis of the performance measures and regression error characteristic curves, it is concluded that the FCM-based ANFIS model outperforms the SC-based ANFIS model.     

Application of an ISCST3 model for predicting urban air pollution in the Izmir metropolitan area

A Gaussian atmospheric dispersion model, Industrial Source Complex Short Term (ISCST3), was used to estimate ground-level concentrations of sulphur dioxide (SO₂) emitted from source categories of industrial and domestic heating in the city of Izmir, Turkey. Predictions were estimated for the year 2000 across a study area of 80 km x 100 km. Statistical analyses were carried out to evaluate the model performance by comparing predicted and observed SO₂ concentrations at four ambient air quality monitoring stations using two main methods root mean square error (RMSE) and an index of agreement (d). The results showed that industry was found as the most air-polluting sector and industries located at outside of the metropolitan area were found to carry important risks for urban air quality. The most polluted area was found at a distance of about 1 km from a major petroleum refinery and a large petrochemical industry.     

Air Quality Model Evaluation and Uncertainty

The many advances made in air quality model evaluation procedures during the past ten years are discussed and some components of model uncertainty presented. Simplified statistical procedures for operational model evaluation are suggested. The fundamental model performance measures are the mean bias, the mean square error, and the correlation. The bootstrap resampling technique is used to estimate confidence limits on the performance measures, In order to determine if a model agrees satisfactorily with data or if one model is significantly different from another model. Applications to two tracer experiments are described.

It is emphasized that review and evaluation of the scientific components of models are often of greater Importance than the strictly statistical evaluation. A necessary condition for acceptance Of a model should be that it is scientifically correct. It Is shown that even in research-grade tracer experiments, data Input errors can cause errors In hourly-average model predictions of point concentrations almost as large as the predictions themselves. The turbulent or stochastic component of model uncertainty has a similar magnitude. These components of the uncertainty decrease as averaging time increases.     

基于人工神经网络和遗传算法研究锰过氧化酶脱色甲基橙

基于锰过氧化物酶(MnP)氧化脱色偶氮类染料的原理,实验研究MnP对甲基橙的脱色工艺,采用人工神经网络(ANN)和遗传算法(GA)建立脱色模型并优化工艺。建立的ANN模型的误差、相关系数、均方根误差和绝对平均偏差分别为0.0009、0.9971、1.21和6.82,模型有效且能够用于预测和工艺优化。采用GA对ANN模型进行数值寻优,得到的最佳工艺条件为酶液量0.6 mL,Mn2+浓度4 mmol/L,H2O2浓度0.49 mmol/L。该条件下脱色率达到(90.74±0.59)%。ANN耦合GA有效地建立了锰过氧化物酶脱色甲基橙的模型,并优化了工艺参数,为甲基橙脱色的研究提供一定参考。     

Space-time analysis of the Air Quality Model Evaluation International Initiative (AQMEII) Phase 1 air quality simulations

This study presents an evaluation of summertime ozone concentrations over North America (NA) and Europe (EU) using the database generated from Phase 1 of the Air Quality Model Evaluation International Initiative (AQMEII). The analysis focuses on identifying temporal and spatial features that can be used to stratify operational model evaluation metrics and to test the extent to which the various modeling systems can replicate the features seen in the observations. Using a synoptic map typing approach, it is demonstrated that model performance varies with meteorological conditions associated with specific synoptic-scale flow patterns over both eastern NA and EU. For example, the root mean square error of simulated daily maximum 8-hr ozone was twice as high when cloud fractions were high compared with when cloud fractions were low over eastern NA. Furthermore, results show that over both NA and EU the regional models participating in AQMEII were able to better reproduce the observed variance in ambient ozone levels than the global model used to specify chemical boundary conditions, although the variance simulated by almost all regional models is still less that the observed variance on all spatiotemporal scales. In addition, all modeling systems showed poor correlations with observed fluctuations on the intraday time scale over both NA and EU. Furthermore, a methodology is introduced to distinguish between locally influenced and regionally representative sites for the purpose of model evaluation. Results reveal that all models have worse model performance at locally influenced sites. Overall, the analyses presented in this paper show how observed temporal and spatial information can be used to stratify operational model performance statistics and to test the modeling systems’ ability to replicate observed temporal and spatial features, especially at scales the modeling systems are designed to capture.

Implications: The analyses presented in this paper demonstrate how observed temporal and spatial information can be used to stratify operational model performance and to test the modeling systems’ ability to replicate observed temporal and spatial features. Decisions for the improvement of regional air quality models should be based on the information derived from only regionally representative sites.