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DOE OSTI2022

Uncertainties associated with GAN-generated datasets in high energy physics

Recently, Generative Adversarial Networks (GANs) trained on samples of traditionally simulated collider events have been proposed as a way of generating larger simulated datasets at a reduced computational cost. In this paper we point out that data generated by a GAN cannot statistically be better than the data it was trained on, and critically examine the applicability of GANs in various situations, including a) for replacing the entire Monte Carlo pipeline or parts of it, and b) to produce datasets for usage in highly sensitive analyses or sub-optimal ones. We present our arguments using information theoretic demonstrations, a toy example, as well as in the form of a formal statement, and identify some potential valid uses of GANs in collider simulations.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗

DOE OSTI2012

MixSim : An R Package for Simulating Data to Study Performance of Clustering Algorithms

The R package MixSim is a new tool that allows simulating mixtures of Gaussian distributions with different levels of overlap between mixture components. Pairwise overlap, defined as a sum of two misclassification probabilities, measures the degree of interaction between components and can be readily employed to control the clustering complexity of datasets simulated from mixtures. These datasets can then be used for systematic performance investigation of clustering and finite mixture modeling algorithms. Among other capabilities of MixSim, there are computing the exact overlap for Gaussian mixtures, simulating Gaussian and non-Gaussian data, simulating outliers and noise variables, calculating various measures of agreement between two partitionings, and constructing parallel distribution plots for the graphical display of finite mixture models. All features of the package are illustrated in great detail. The utility of the package is highlighted through a small comparison study of several popular clustering algorithms.

97 MATHEMATICS AND COMPUTING↗

DOE OSTI2018

Application of chord length distributions and principal component analysis for quantification and representation of diverse polycrystalline microstructures

Highlights: • Microstructure quantification based on directional chord length distribution and principal component analysis is presented • A boundary-based algorithm of calculations of chord length distributions is introduced • Utility of the quantification framework is shown in three case studies on synthetic, experimental, and simulation datasets • Angularly resolved chord length distribution captures essential details of grain size and shape in diverse microstructures • Low-dimensional representations of directional chord length distributions are obtained using principal component analysis - Abstract: Quantification of mesoscale microstructures of polycrystalline materials is important for a range of practical tasks of materials design and development. The current protocols of quantifying grain size and morphology often rely on microstructure metrics (e.g., mean grain diameter) that overlook important details of the mesostructure. In this work, we present a quantification framework based on directionally resolved chord length distribution and principal component analysis as a means of extracting additional information from 2-D microstructural maps. Towards this end, we first present in detail a method for calculating chord length distribution based on boundary segments available in modern digital datasets (e.g., from microscopy post-processing) and their low-rank representations by principal component analysis. The utility of the proposed framework for capturing grain size, morphology, and their anisotropy for efficient visualization, representation, and specification of polycrystalline microstructures is then demonstrated in case studies on datasets from synthetic generation, experiments (on Ni-base superalloys), and simulations (on steel during recrystallization).

36 MATERIALS SCIENCE↗

NASA NTRS2012

Assessment of a Bidirectional Reflectance Distribution Correction of Above-Water and Satellite Water-Leaving Radiance in Coastal Waters

Water-leaving radiances, retrieved from in situ or satellite measurements, need to be corrected for the bidirectional properties of the measured light in order to standardize the data and make them comparable with each other. The current operational algorithm for the correction of bidirectional effects from the satellite ocean color data is optimized for typical oceanic waters. However, versions of bidirectional reflectance correction algorithms specifically tuned for typical coastal waters and other case 2 conditions are particularly needed to improve the overall quality of those data. In order to analyze the bidirectional reflectance distribution function (BRDF) of case 2 waters, a dataset of typical remote sensing reflectances was generated through radiative transfer simulations for a large range of viewing and illumination geometries. Based on this simulated dataset, a case 2 water focused remote sensing reflectance model is proposed to correct above-water and satellite water-leaving radiance data for bidirectional effects. The proposed model is first validated with a one year time series of in situ above-water measurements acquired by collocated multispectral and hyperspectral radiometers, which have different viewing geometries installed at the Long Island Sound Coastal Observatory (LISCO). Match-ups and intercomparisons performed on these concurrent measurements show that the proposed algorithm outperforms the algorithm currently in use at all wavelengths, with average improvement of 2.4% over the spectral range. LISCO's time series data have also been used to evaluate improvements in match-up comparisons of Moderate Resolution Imaging Spectroradiometer satellite data when the proposed BRDF correction is used in lieu of the current algorithm. It is shown that the discrepancies between coincident in-situ sea-based and satellite data decreased by 3.15% with the use of the proposed algorithm.

LISCO(LONG ISLAND SOUND COASTAL OBSERVATORY)↗

DOE OSTI2014

NetMOD version 1.0 user's manual

NetMOD (Network Monitoring for Optimal Detection) is a Java-based software package for conducting simulation of seismic networks. Specifically, NetMOD simulates the detection capabilities of seismic monitoring networks. Network simulations have long been used to study network resilience to station outages and to determine where additional stations are needed to reduce monitoring thresholds. NetMOD makes use of geophysical models to determine the source characteristics, signal attenuation along the path between the source and station, and the performance and noise properties of the station. These geophysical models are combined to simulate the relative amplitudes of signal and noise that are observed at each of the stations. From these signal-to-noise ratios (SNR), the probability of detection can be computed given a detection threshold. This manual describes how to configure and operate NetMOD to perform seismic detection simulations. In addition, NetMOD is distributed with a simulation dataset for the Comprehensive Nuclear-Test-Ban Treaty Organization (CTBTO) International Monitoring System (IMS) seismic network for the purpose of demonstrating NetMOD's capabilities and providing user training. The tutorial sections of this manual use this dataset when describing how to perform the steps involved when running a simulation.

58 GEOSCIENCES↗

NASA NTRS1999

NASA/NOAA/AMS Earth Science Electronic Theater

Selections from the following very large Earth science observed & simulated datasets shown from: Historical: GOES-10 & AVHRR, SeaWIFS, TRMM, Meteosat, GMS, FY2, and ADEOS. and Simulated: EOS-AM1, Landsat 7, Astrovision, and 3D numerical storm model. Also highlights of the 1998 Hurricane & Severe Storm Seasons will be reviewed. A spectacular animations of La Nina season hurricanes: Bonnie, Georges, etc. 5000 frame 5-min GOES 10 continuous 28 day animation of the'98 Spring tornadic thunderstorm season and other special GOES test datasets will be shown.

Hasler, Fritz↗

DOE OSTI2023

Generative adversarial networks for scintillation signal simulation in EXO-200

Generative Adversarial Networks trained on samples of simulated or actual events have been proposed as a way of generating large simulated datasets at a reduced computational cost. In this work, a novel approach to perform the simulation of photodetector signals from the time projection chamber of the EXO-200 experiment is demonstrated. The method is based on a Wasserstein Generative Adversarial Network — a deep learning technique allowing for implicit non-parametric estimation of the population distribution for a given set of objects. Our network is trained on real calibration data using raw scintillation waveforms as input. We find that it is able to produce high-quality simulated waveforms an order of magnitude faster than the traditional simulation approach and, importantly, generalize from the training sample and discern salient high-level features of the data. In particular, the network correctly deduces position dependency of scintillation light response in the detector and correctly recognizes dead photodetector channels. Furthermore, the network output is then integrated into the EXO-200 analysis framework to show that the standard EXO-200 reconstruction routine processes the simulated waveforms to produce energy distributions comparable to that of real waveforms. Finally, the remaining discrepancies and potential ways to improve the approach further are highlighted.

47 OTHER INSTRUMENTATION↗

NASA NTRS2007

Potential of VIIRS Time Series Data for Aiding the USDA Forest Service Early Warning System for Forest Health Threats: A Gypsy Moth Defoliation Case Study

This report details one of three experiments performed during FY 2007 for the NASA RPC (Rapid Prototyping Capability) at Stennis Space Center. This RPC experiment assesses the potential of VIIRS (Visible/Infrared Imager/Radiometer Suite) and MODIS (Moderate Resolution Imaging Spectroradiometer) data for detecting and monitoring forest defoliation from the non-native Eurasian gypsy moth (Lymantria dispar). The intent of the RPC experiment was to assess the degree to which VIIRS data can provide forest disturbance monitoring information as an input to a forest threat EWS (Early Warning System) as compared to the level of information that can be obtained from MODIS data. The USDA Forest Service (USFS) plans to use MODIS products for generating broad-scaled, regional monitoring products as input to an EWS for forest health threat assessment. NASA SSC is helping the USFS to evaluate and integrate currently available satellite remote sensing technologies and data products for the EWS, including the use of MODIS products for regional monitoring of forest disturbance. Gypsy moth defoliation of the mid-Appalachian highland region was selected as a case study. Gypsy moth is one of eight major forest insect threats listed in the Healthy Forest Restoration Act (HFRA) of 2003; the gypsy moth threatens eastern U.S. hardwood forests, which are also a concern highlighted in the HFRA of 2003. This region was selected for the project because extensive gypsy moth defoliation occurred there over multiple years during the MODIS operational period. This RPC experiment is relevant to several nationally important mapping applications, including agricultural efficiency, coastal management, ecological forecasting, disaster management, and carbon management. In this experiment, MODIS data and VIIRS data simulated from MODIS were assessed for their ability to contribute broad, regional geospatial information on gypsy moth defoliation. Landsat and ASTER (Advanced Spaceborne Thermal Emission and Reflection Radiometer) data were used to assess the quality of gypsy moth defoliation mapping products derived from MODIS data and from simulated VIIRS data. The project focused on use of data from MODIS Terra as opposed to MODIS Aqua mainly because only MODIS Terra data was collected during 2000 and 2001-years with comparatively high amounts of gypsy moth defoliation within the study area. The project assessed the quality of VIIRS data simulation products. Hyperion data was employed to assess the quality of MODIS-based VIIRS simulation datasets using image correlation analysis techniques. The ART (Application Research Toolbox) software was used for data simulation. Correlation analysis between MODIS-simulated VIIRS data and Hyperion-simulated VIIRS data for red, NIR (near-infrared), and NDVI (Normalized Difference Vegetation Index) image data products collectively indicate that useful, effective VIIRS simulations can be produced using Hyperion and MODIS data sources. The r(exp 2) for red, NIR, and NDVI products were 0.56, 0.63, and 0.62, respectively, indicating a moderately high correlation between the 2 data sources. Temporal decorrelation from different data acquisition times and image misregistration may have lowered correlation results. The RPC experiment also generated MODIS-based time series data products using the TSPT (Time Series Product Tool) software. Time series of simulated VIIRS NDVI products were produced at approximately 400-meter resolution GSD (Ground Sampling Distance) at nadir for comparison to MODIS NDVI products at either 250- or 500-meter GSD. The project also computed MODIS (MOD02) NDMI (Normalized Difference Moisture Index) products at 500-meter GSD for comparison to NDVI-based products. For each year during 2000-2006, MODIS and VIIRS (simulated from MOD02) time series were computed during the peak gypsy moth defoliation time frame in the study area (approximately June 10 through July 27). Gypsy moth defoliation mapping products from simated VIIRS and MOD02 time series were produced using multiple methods, including image classification and change detection via image differencing. The latter enabled an automated defoliation detection product computed using percent change in maximum NDVI for a peak defoliation period during 2001 compared to maximum NDVI across the entire 2000-2006 time frame. Final gypsy moth defoliation mapping products were assessed for accuracy using randomly sampled locations found on available geospatial reference data (Landsat and ASTER data in conjunction with defoliation map data from the USFS). Extensive gypsy moth defoliation patches were evident on screen displays of multitemporal color composites derived from MODIS data and from simulated VIIRS vegetation index data. Such defoliation was particularly evident for 2001, although widespread denuded forests were also seen for 2000 and 2003. These visualizations were validated using aforementioned reference data. Defoliation patches were visible on displays of MODIS-based NDVI and NDMI data. The viewing of apparent defoliation patches on all of these products necessitated adoption of a specialized temporal data processing method (e.g., maximum NDVI during the peak defoliation time frame). The frequency of cloud cover necessitated this approach. Multitemporal simulated VIIRS and MODIS Terra data both produced effective general classifications of defoliated forest versus other land cover. For 2001, the MOD02-simulated VIIRS 400-meter NDVI classification produced a similar yet slightly lower overall accuracy (87.28 percent with 0.72 Kappa) than the MOD02 250-meter NDVI classification (88.44 percent with 0.75 Kappa). The MOD13 250-meter NDVI classification had a lower overall accuracy (79.13 percent) and a much lower Kappa (0.46). The report discusses accuracy assessment results in much more detail, comparing overall classification and individual class accuracy statistics for simulated VIIRS 400-meter NDVI, MOD02 250-meter NDVI, MOD02-500 meter NDVI, MOD13 250-meter NDVI, and MOD02 500-meter NDMI classifications. Automated defoliation detection products from simulated VIIRS and MOD02 data for 2001 also yielded similar, relatively high overall classification accuracy (85.55 percent for the VIIRS 400-meter NDVI versus 87.28 percent for the MOD02 250-meter NDVI). In contrast, the USFS aerial sketch map of gypsy moth defoliation showed a lower overall classification accuracy at 73.64 percent. The overall classification Kappa values were also similar for the VIIRS (approximately 0.67 Kappa) versus the MOD02 (approximately 0.72 Kappa) automated defoliation detection product, which were much higher than the values exhibited by the USFS sketch map product (overall Kappa of approximately 0.47). The report provides additional details on the accuracy of automated gypsy moth defoliation detection products compared with USFS sketch maps. The results suggest that VIIRS data can be effectively simulated from MODIS data and that VIIRS data will produce gypsy moth defoliation mapping products that are similar to MODIS-based products. The results of the RPC experiment indicate that VIIRS and MODIS data products have good potential for integration into the forest threat EWS. The accuracy assessment was performed only for 2001 because of time constraints and a relative scarcity of cloud-free Landsat and ASTER data for the peak defoliation period of the other years in the 2000-2006 time series. Additional work should be performed to assess the accuracy of gypsy moth defoliation detection products for additional years.The study area (mid-Appalachian highlands) and application (gypsy moth forest defoliation) are not necessarily representative of all forested regions and of all forest threat disturbance agents. Additional work should be performed on other inland and coastal regions as well as for other major forest threats.

Spruce, Joseph P.↗

DOE OSTI2017

Probing the cosmic distance duality relation using time delay lenses

The construction of the cosmic distance-duality relation (CDDR) has been widely studied. However, its consistency with various new observables remains a topic of interest. We present a new way to constrain the CDDR η( z ) using different dynamic and geometric properties of strong gravitational lenses (SGL) along with SNe Ia observations. We use a sample of 102 SGL with the measurement of corresponding velocity dispersion σ{sub 0} and Einstein radius θ {sub E} . In addition, we also use a dataset of 12 two image lensing systems containing the measure of time delay Δ t between source images. Jointly these two datasets give us the angular diameter distance D {sub A} {sub ol} of the lens. Further, for luminosity distance, we use the 740 observations from JLA compilation of SNe Ia. To study the combined behavior of these datasets we use a model independent method, Gaussian Process (GP). We also check the efficiency of GP by applying it on simulated datasets, which are generated in a phenomenological way by using realistic cosmological error bars. Finally, we conclude that the combined bounds from the SGL and SNe Ia observation do not favor any deviation of CDDR and are in concordance with the standard value (η=1) within 2σ confidence region, which further strengthens the theoretical acceptance of CDDR.

79 ASTRONOMY AND ASTROPHYSICS↗

DOE OSTI2022

A FAIR and AI-ready Higgs boson decay dataset

Abstract To enable the reusability of massive scientific datasets by humans and machines, researchers aim to adhere to the principles of findability, accessibility, interoperability, and reusability (FAIR) for data and artificial intelligence (AI) models. This article provides a domain-agnostic, step-by-step assessment guide to evaluate whether or not a given dataset meets these principles. We demonstrate how to use this guide to evaluate the FAIRness of an open simulated dataset produced by the CMS Collaboration at the CERN Large Hadron Collider. This dataset consists of Higgs boson decays and quark and gluon background, and is available through the CERN Open Data Portal. We use additional available tools to assess the FAIRness of this dataset, and incorporate feedback from members of the FAIR community to validate our results. This article is accompanied by a Jupyter notebook to visualize and explore this dataset. This study marks the first in a planned series of articles that will guide scientists in the creation of FAIR AI models and datasets in high energy particle physics.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗

DOE OSTI2012

Multidecadal Drought Cycles in the Great Basin Recorded by the Great Salt Lake: Modulation from a Transition-Phase Teleconnection

This study investigates the meteorological conditions associated with multidecadal drought cycles as revealed by lake level fluctuation of the Great Salt Lake (GSL). The analysis combined instrumental, proxy, and simulation datasets, including the Twentieth Century Reanalysis version 2, the North American Drought Atlas, and a 2000-yr control simulation of the GFDL Coupled Model, version 2.1 (CM2.1). Statistical evidence from the spectral coherence analysis points to a phase shift amounting to 6–9 yr between the wet–dry cycles in the Great Basin and the warm–cool phases of the interdecadal Pacific oscillation (IPO). Diagnoses of the sea surface temperature and atmospheric circulation anomalies attribute such a phase shift to a distinctive teleconnection wave train that develops during the transition points between the IPO’s warm and cool phases. This teleconnection wave train forms recurrent circulation anomalies centered over the southeastern Gulf of Alaska; this directs moisture flux across the Great Basin and subsequently drives wet–dry conditions over the Great Basin and the GSL watershed. The IPO life cycle therefore modulates local droughts–pluvials in a quarter-phase manner.

54 ENVIRONMENTAL SCIENCES↗

NASA NTRSDate not supplied

Off-Nominal Event Analysis in Autonomous Flights Based on Explainable Artificial Intelligence

A key objective in the Urban Air Mobility program at NASA is to intelligently perform an autonomous flight in a complex urban environment under all weather conditions with guaranteed levels of safety. To accomplish this, the mission manager (central decision-making module) of the vehicle needs to make informed decisions between various Courses of Action (CoA) based on its' interpretation of the inputs it receives. If an off-nominal event is detected either based on the amalgamation of sensor data or the use of machine learning models, the mission manager may greatly benefit from identification of the input features that most likely contributed to that specific event. Such an understanding is usually not possible to obtain from the classical machine learning models (deep learning) due to the inherent black box like structure. However, this understanding is achieved using eXplainable Artificial Intelligence (XAI) models that provide a human interpretable rationale for the predictions made. This work presents a game theory inspired XAI model for the off-nominal assessment of autonomous flights. The proposed approach based on Shapley values is model agnostic, provides local as well as global explanation and satisfies the four axioms (efficiency, symmetry, dummy, additivity) to achieve fair contribution. The versatility of the approach is first demonstrated on a simulated dataset in which the significance of each input to flight phase prediction is clearly identified. Subsequently, data from simulated flight trajectories are fed into the model which reveal the input features that most likely contributed to a rotor failure event thereby empowering the mission manager to take the appropriate CoA.

autonomy↗

NASA NTRSDate not supplied

Off-Nominal Event Analysis in Autonomous Flights Based on Explainable Artificial Intelligence

autonomy↗

DOE OSTI2015

Using compressive sensing to recover images from PET scanners with partial detector rings

Purpose: Most positron emission tomography/computed tomography (PET/CT) scanners consist of tightly packed discrete detector rings to improve scanner efficiency. The authors’ aim was to use compressive sensing (CS) techniques in PET imaging to investigate the possibility of decreasing the number of detector elements per ring (introducing gaps) while maintaining image quality. Methods: A CS model based on a combination of gradient magnitude and wavelet domains (wavelet-TV) was developed to recover missing observations in PET data acquisition. The model was designed to minimize the total variation (TV) and L1-norm of wavelet coefficients while constrained by the partially observed data. The CS model also incorporated a Poisson noise term that modeled the observed noise while suppressing its contribution by penalizing the Poisson log likelihood function. Three experiments were performed to evaluate the proposed CS recovery algorithm: a simulation study, a phantom study, and six patient studies. The simulation dataset comprised six disks of various sizes in a uniform background with an activity concentration of 5:1. The simulated image was multiplied by the system matrix to obtain the corresponding sinogram and then Poisson noise was added. The resultant sinogram was masked to create the effect of partial detector removal and then the proposed CS algorithm was applied to recover the missing PET data. In addition, different levels of noise were simulated to assess the performance of the proposed algorithm. For the phantom study, an IEC phantom with six internal spheres each filled with F-18 at an activity-to-background ratio of 10:1 was used. The phantom was imaged twice on a RX PET/CT scanner: once with all detectors operational (baseline) and once with four detector blocks (11%) turned off at each of 0 °, 90 °, 180 °, and 270° (partially sampled). The partially acquired sinograms were then recovered using the proposed algorithm. For the third test, PET images from six patient studies were investigated using the same strategy of the phantom study. The recovered images using WTV and TV as well as the partially sampled images from all three experiments were then compared with the fully sampled images (the baseline). Comparisons were done by calculating the mean error (%bias), root mean square error (RMSE), contrast recovery (CR), and SNR of activity concentration in regions of interest drawn in the background as well as the disks, spheres, and lesions. Results: For the simulation study, the mean error, RMSE, and CR for the WTV (TV) recovered images were 0.26% (0.48%), 2.6% (2.9%), 97% (96%), respectively, when compared to baseline. For the partially sampled images, these results were 22.5%, 45.9%, and 64%, respectively. For the simulation study, the average SNR for the baseline was 41.7 while for WTV (TV), recovered image was 44.2 (44.0). The phantom study showed similar trends with 5.4% (18.2%), 15.6% (18.8%), and 78% (60%), respectively, for the WTV (TV) images and 33%, 34.3%, and 69% for the partially sampled images. For the phantom study, the average SNR for the baseline was 14.7 while for WTV (TV) recovered image was 13.7 (11.9). Finally, the average of these values for the six patient studies for the WTV-recovered, TV, and partially sampled images was 1%, 7.2%, 92% and 1.3%, 15.1%, 87%, and 27%, 25.8%, 45%, respectively. Conclusions: CS with WTV is capable of recovering PET images with good quantitative accuracy from partially sampled data. Such an approach can be used to potentially reduce the cost of scanners while maintaining good image quality.

60 APPLIED LIFE SCIENCES↗

DOE OSTI2013

Exploration of high-dimensional scalar function for nuclear reactor safety analysis and visualization

The next generation of methodologies for nuclear reactor Probabilistic Risk Assessment (PRA) explicitly accounts for the time element in modeling the probabilistic system evolution and uses numerical simulation tools to account for possible dependencies between failure events. The Monte-Carlo (MC) and the Dynamic Event Tree (DET) approaches belong to this new class of dynamic PRA methodologies. A challenge of dynamic PRA algorithms is the large amount of data they produce which may be difficult to visualize and analyze in order to extract useful information. We present a software tool that is designed to address these goals. We model a large-scale nuclear simulation dataset as a high-dimensional scalar function defined over a discrete sample of the domain. First, we provide structural analysis of such a function at multiple scales and provide insight into the relationship between the input parameters and the output. Second, we enable exploratory analysis for users, where we help the users to differentiate features from noise through multi-scale analysis on an interactive platform, based on domain knowledge and data characterization. Our analysis is performed by exploiting the topological and geometric properties of the domain, building statistical models based on its topological segmentations and providing interactive visual interfaces to facilitate such explorations. We provide a user's guide to our software tool by highlighting its analysis and visualization capabilities, along with a use case involving data from a nuclear reactor safety simulation. (authors)

22 GENERAL STUDIES OF NUCLEAR REACTORS↗

DOE OSTI2014

Prospective study evaluating the use of IV contrast on IMRT treatment planning for lung cancer

Purpose: To investigate the impact of exclusively using intravenous (IV) contrast x-ray computed tomography (CT) scans on lung cancer intensity-modulated radiation therapy (IMRT) treatment planning. Methods: Eight patients with lung cancer (one small cell, seven nonsmall cell) scheduled to receive IMRT consented to acquisition of simulation CT scans with and without IV contrast. Clinical treatment plans optimized on the noncontrast scans were recomputed on contrast scans and dose coverage was compared, along with the γ passing rates. Results: IV contrast enhanced scans provided better target and critical structure conspicuity than the noncontrast scans. Using noncontrast scan as a reference, the median absolute/relative differences in mean, maximum, and minimum doses to the planning target volume (PTV) were −4.5 cGy/−0.09%, 41.1 cGy/0.62%, and −19.7 cGy/−0.50%, respectively. Regarding organs-at-risk (OARs), the median absolute/relative differences of maximum dose to heart was −13.3 cGy/−0.32%, to esophagus was −63.4 cGy/−0.89%, and to spinal cord was −16.3 cGy/−0.46%. The median heart region of interest CT Hounsfield Unit (HU) number difference between noncontrast and contrast scans was 136.4 HU (range, 94.2–161.8 HU). Subjectively, the regions with absolute dose differences greater than 3% of the prescription dose were small and typically located at the patient periphery and/or at the beam edges. The median γ passing rate was 0.9981 (range, 0.9654–0.9999) using 3% absolute dose difference/3 mm distance-to-agreement criteria. Overall, all evaluated cases were found to be clinically equivalent. Conclusions: PTV and OARs dose differences between noncontrast and contrast scans appear to be minimal for lung cancer patients undergoing IMRT. Using IV contrast scans as the primary simulation dataset could increase treatment planning efficiency and accuracy by avoiding unnecessary scans, manually region overriding, and planning errors caused by nonperfect image registrations.

62 RADIOLOGY AND NUCLEAR MEDICINE↗

DOE OSTI2014

Experimental design applications for modeling and assessing carbon dioxide sequestration in saline aquifers

This project was a computer modeling effort to couple reservoir simulation and ED/RSM using Sensitivity Analysis, Uncertainty Analysis, and Optimization Methods, to assess geologic, geochemical, geomechanical, and rock-fluid effects and factors on CO 2 injectivity, capacity, and plume migration. The project objective was to develop proxy models to simplify the highly complex coupled geochemical and geomechanical models in the utilization and storage of CO 2 in the subsurface. The goals were to investigate and prove the feasibility of the ED/RSM processes and engineering development, and bridge the gaps regarding the uncertainty and unknowns of the many geochemical and geomechanical interacting parameters in the development and operation of anthropogenic CO 2 sequestration and storage sites. The bottleneck in this workflow is the high computational effort of reactive transport simulation models and large number of input variables to optimize with ED/RSM techniques. The project was not to develop the reactive transport, geomechanical, or ED/RSM software, but was to use what was commercially and/or publically available as a proof of concept to generate proxy or surrogate models. A detailed geologic and petrographic mineral assemblage and geologic structure of the doubly plunging anticline was defined using the USDOE RMOTC formations of interest data (e.g., Lower Sundance, Crow Mountain, Alcova Limestone, and Red Peak). The assemblage of 23 minerals was primarily developed from literature data and petrophysical (well log) analysis. The assemblage and structure was input into a commercial reactive transport simulator to predict the effects of CO 2 injection and complex reactions with the reservoir rock. Significant impediments were encountered during the execution phase of the project. The only known commercial reactive transport simulator was incapable of simulating complex geochemistry modeled in this project. Significant effort and project funding was expended to determine the limitations of both the commercial simulator and the Lawrence Berkeley National Laboratory (LBNL) R&D simulator, TOUGHREACT available to the project. A simplified layer cake model approximating the volume of the RMOTC targeted reservoirs was defined with 1-3 minerals eventually modeled with limited success. Modeling reactive transport in porous media requires significant computational power. In this project, up to 24 processors were used to model a limited mineral set of 1-3 minerals. In addition, geomechanical aspects of injecting CO 2 into closed, semi-open, and open systems in various well completion methods was simulated. Enhanced Oil Recovery (EOR) as a storage method was not modeled. A robust and stable simulation dataset or base case was developed and used to create a master dataset with embedded instructions for input to the ED/RSM software. Little success was achieved toward the objective of the project using the commercial simulator or the LBNL simulator versions available during the time of this project. Several hundred realizations were run with the commercial simulator and ED/RSM software, most having convergence problems and terminating prematurely. A proxy model for full field CO 2 injection sequestration utilization and storage was not capable of being developed with software available for this project. Though the chemistry is reasonably known and understood, based on the amount of effort and huge computational time required, predicting CO 2 sequestration storage capacity in geologic formations to within the program goals of ±30% proved unsuccessful.

54 ENVIRONMENTAL SCIENCES↗

DOE OSTI2013

Utilizing novel diversity estimators to quantify multiple dimensions of microbial biodiversity across domains

Background: Microbial ecologists often employ methods from classical community ecology to analyze microbial community diversity. However, these methods have limitations because microbial communities differ from macro-organismal communities in key ways. This study sought to quantify microbial diversity using methods that are better suited for data spanning multiple domains of life and dimensions of diversity. Diversity profiles are one novel, promising way to analyze microbial datasets. Diversity profiles encompass many other indices, provide effective numbers of diversity (mathematical generalizations of previous indices that better convey the magnitude of differences in diversity), and can incorporate taxa similarity information. To explore whether these profiles change interpretations of microbial datasets, diversity profiles were calculated for four microbial datasets from different environments spanning all domains of life as well as viruses. Both similarity-based profiles that incorporated phylogenetic relatedness and naïve (not similarity-based) profiles were calculated. Simulated datasets were used to examine the robustness of diversity profiles to varying phylogenetic topology and community composition. Results: Diversity profiles provided insights into microbial datasets that were not detectable with classical univariate diversity metrics. For all datasets analyzed, there were key distinctions between calculations that incorporated phylogenetic diversity as a measure of taxa similarity and naïve calculations. The profiles also provided information about the effects of rare species on diversity calculations. Additionally, diversity profiles were used to examine thousands of simulated microbial communities, showing that similarity-based and naïve diversity profiles only agreed approximately 50% of the time in their classification of which sample was most diverse. This is a strong argument for incorporating similarity information and calculating diversity with a range of emphases on rare and abundant species when quantifying microbial community diversity. Conclusions: For many datasets, diversity profiles provided a different view of microbial community diversity compared to analyses that did not take into account taxa similarity information, effective diversity, or multiple diversity metrics. These findings are a valuable contribution to data analysis methodology in microbial ecology.

54 ENVIRONMENTAL SCIENCES↗