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All sourcesNASA NTRSDOE OSTI
NASA NTRS2014

Background Error Covariance Estimation Using Information from a Single Model Trajectory with Application to Ocean Data Assimilation

An attractive property of ensemble data assimilation methods is that they provide flow dependent background error covariance estimates which can be used to update fields of observed variables as well as fields of unobserved model variables. Two methods to estimate background error covariances are introduced which share the above property with ensemble data assimilation methods but do not involve the integration of multiple model trajectories. Instead, all the necessary covariance information is obtained from a single model integration. The Space Adaptive Forecast error Estimation (SAFE) algorithm estimates error covariances from the spatial distribution of model variables within a single state vector. The Flow Adaptive error Statistics from a Time series (FAST) method constructs an ensemble sampled from a moving window along a model trajectory.SAFE and FAST are applied to the assimilation of Argo temperature profiles into version 4.1 of the Modular Ocean Model (MOM4.1) coupled to the GEOS-5 atmospheric model and to the CICE sea ice model. The results are validated against unassimilated Argo salinity data. They show that SAFE and FAST are competitive with the ensemble optimal interpolation (EnOI) used by the Global Modeling and Assimilation Office (GMAO) to produce its ocean analysis. Because of their reduced cost, SAFE and FAST hold promise for high-resolution data assimilation applications.

Error Covariance↗
NASA NTRS1989

Laser transit anemometer software development program

Algorithms were developed for the extraction of two components of mean velocity, standard deviation, and the associated correlation coefficient from laser transit anemometry (LTA) data ensembles. The solution method is based on an assumed two-dimensional Gaussian probability density function (PDF) model of the flow field under investigation. The procedure consists of transforming the data ensembles from the data acquisition domain (consisting of time and angle information) to the velocity space domain (consisting of velocity component information). The mean velocity results are obtained from the data ensemble centroid. Through a least squares fitting of the transformed data to an ellipse representing the intersection of a plane with the PDF, the standard deviations and correlation coefficient are obtained. A data set simulation method is presented to test the data reduction process. Results of using the simulation system with a limited test matrix of input values is also given.

Abbiss, John B.↗
NASA NTRS2000

Influence of the Biosphere on Precipitation: July 1995 Studies with the ARM-CART Data

Ensemble sets of simulation experiments were conducted with a single column model (SCM) using the Goddard GEOS II GCM physics containing a recent version of the Cumulus Scheme (McRAS) and a biosphere based land-fluxes scheme (SSiB). The study used the 18 July to 5 August 1995 ARM-CART (Atmospheric Radiation Measurement-Cloud Atmospheric Radiation Test-bed) data, which was collected at the ARM-CART site in the mid-western United States and analyzed for single column modeling (SCM) studies. The new findings affirm the earlier findings that the vegetation, which increases the solar energy absorption at the surface together with soil and soil-moisture dependent processes, which modulate the surface, fluxes (particularly evapotranspiration) together help to increase the local rainfall. In addition, the results also show that for the particular study period roughly 50% of the increased evaporation over the ARM-CART site would be converted into rainfall with the Column, while the remainder would be advected out to the large-scale. Notwithstanding the limitations of only one-way interaction (i.e., the large-scale influencing the regional physics and not vice versa), the current SCM simulations show a very robust relationship. The evaporation-precipitation relationship turns out to be independent of the soil types, and soil moisture; however, it is weakly dependent on the vegetation cover because of its surface-albedo effect. Clearly, these inferences are prone to weaknesses of the SCM physics, the assumptions of the large-scale being unaffected by gridscale (SCM-scale) changes in moist processes, and other limitations of the evaluation procedures.

Sud, Y. C.↗
DOE OSTI2021

CryoFold: Determining protein structures and data-guided ensembles from cryo-EM density maps

Cryoelectron microscopy requires molecular modeling for refinement of structures. Ensemble models arrive at low free-energy molecular structures, but are computationally expensive and limited to resolving only small proteins. Here, we introduce CryoFold, a pipeline of molecular dynamics simulations that determines ensembles of protein structures by integrating density data of varying sparsity at 3–5 Å resolution with sequence information and coarse-grained topological knowledge of the protein folds. We present six examples, folding proteins between 72 and 2,000 residues, including large membrane and multi-domain systems, and results from two Electron Microscopy Data Bank (EMDB) competitions. Driven by data from a single state, CryoFold discovers ensembles of common low-energy models together with rare low-probability structures that capture the equilibrium distribution of proteins constrained by the density maps. Many of these conformations are experimentally validated and functionally relevant. We arrive at a set of best practices for data-guided protein folding that are controlled using a Python graphical user interface (GUI).

59 BASIC BIOLOGICAL SCIENCES↗
NASA NTRS2014

Background Error Covariance Estimation using Information from a Single Model Trajectory with Application to Ocean Data Assimilation into the GEOS-5 Coupled Model

An attractive property of ensemble data assimilation methods is that they provide flow dependent background error covariance estimates which can be used to update fields of observed variables as well as fields of unobserved model variables. Two methods to estimate background error covariances are introduced which share the above property with ensemble data assimilation methods but do not involve the integration of multiple model trajectories. Instead, all the necessary covariance information is obtained from a single model integration. The Space Adaptive Forecast error Estimation (SAFE) algorithm estimates error covariances from the spatial distribution of model variables within a single state vector. The Flow Adaptive error Statistics from a Time series (FAST) method constructs an ensemble sampled from a moving window along a model trajectory. SAFE and FAST are applied to the assimilation of Argo temperature profiles into version 4.1 of the Modular Ocean Model (MOM4.1) coupled to the GEOS-5 atmospheric model and to the CICE sea ice model. The results are validated against unassimilated Argo salinity data. They show that SAFE and FAST are competitive with the ensemble optimal interpolation (EnOI) used by the Global Modeling and Assimilation Office (GMAO) to produce its ocean analysis. Because of their reduced cost, SAFE and FAST hold promise for high-resolution data assimilation applications.

Data Assimilation↗
DOE OSTI2023

The Potential Benefits of Handling Mixture Statistics via a Bi-Gaussian EnKF: Tests With All-Sky Satellite Infrared Radiances

The meteorological characteristics of cloudy atmospheric columns can be very different from their clear counterparts. Thus, when a forecast ensemble is uncertain about the presence/absence of clouds at a specific atmospheric column (i.e., some members are clear while others are cloudy), that column's ensemble statistics will contain a mixture of clear and cloudy statistics. Such mixtures are inconsistent with the ensemble data assimilation algorithms currently used in numerical weather prediction. Hence, ensemble data assimilation algorithms that can handle such mixtures can potentially outperform currently used algorithms. In this study, we demonstrate the potential benefits of addressing such mixtures through a bi-Gaussian extension of the ensemble Kalman filter (BGEnKF). The BGEnKF is compared against the commonly used ensemble Kalman filter (EnKF) using perfect model observing system simulated experiments (OSSEs) with a realistic weather model (the Weather Research and Forecast model). Synthetic all-sky infrared radiance observations are assimilated in this study. In these OSSEs, the BGEnKF outperforms the EnKF in terms of the horizontal wind components, temperature, specific humidity, and simulated upper tropospheric water vapor channel infrared brightness temperatures. This study is one of the first to demonstrate the potential of a Gaussian mixture model EnKF with a realistic weather model. Our results thus motivate future research toward improving numerical Earth system predictions though explicitly handling mixture statistics.

54 ENVIRONMENTAL SCIENCES↗
NASA NTRS2017

Considerations for Using Hybrid Ensemble-Variational Data Assimilation in NASA-GMAO's Next Reanalysis System

The Modern-Era Retrospective Analysis for Research and Applications, version 2 (MERRA-2) is the latest reanalysis produced by GMAO, and provides global data spanning the period 1980-present. The atmospheric data assimilation component of MERRA-2 used a 3D-Var scheme, which was operational at the time of its design. Since then, a Hybrid 3D-Var, then a Hybrid 4D-EnVar were implemented, adding an ensemble component to the data assimilation scheme. In this work, we will be examining the benefits of using hybrid ensemble flow-dependent covariances to represent errors and uncertainties in historic periods. Specifically, periods of pre- and post-satellites, as well as periods of active tropical cyclone seasons. Finally, we will also be exploring the use of adaptive localization scales.

MERRA-↗
DOE OSTI2024

Accelerated Depth Computation for Surface Boxplots with Deep Learning

Functional depth is a well-known technique used to derive descriptive statistics (e.g., median, quartiles, and outliers) for 1D data. Surface boxplots extend this concept to ensembles of images, helping scientists and users identify representative and outlier images. However, the computational time for surface boxplots increases cubically with the number of ensemble members, making it impractical for integration into visualization tools. In this paper, we propose a deep-learning solution for efficient depth prediction and computation of surface boxplots for time-varying ensemble data. Our deep learning framework accurately predicts member depths in a surface boxplot, achieving average speedups of 6X on a CPU and 15X on a GPU for the 2D Red Sea dataset with 50 ensemble members compared to the traditional depth computation algorithm. Our approach achieves at least a 99% level of rank preservation, with order flipping occurring only at pairs with extremely similar depth values that pose no statistical differences. This local flipping does not significantly impact the overall depth order of the ensemble members.

Han, Mengjiao↗
DOE OSTI2021

Inference of Rock Flow and Mechanical Properties from Injection-Induced Microseismic Events During Geologic CO 2 Storage

Monitoring microseismic activities during CO 2 injection into geologic formations is important for ensuring the safety of the storage operations. The resulting data provide insight into the response of the storage formation to CO 2 injection and can be used to infer the underlying rock flow and mechanical properties. In this paper, assimilation of microseismic data is performed for dynamic characterization of the storage formation by using a stochastic simulation model to forecast the microseismic response of a geologic formation during CO 2 injection. Two modeling approaches are adopted to predict the space-time distribution of the injection-induced microseismicity. The first model is based on pore pressure relaxation assumption, while the second model uses coupled flow and geomechanics simulation to establish the complex physical relation between the storage formation properties and the corresponding microseismic responses during CO 2 injection. The stochastic predictive models in each case are used in ensemble data assimilation frameworks to estimate rock properties from the observed microseismic data. Two data assimilation methods are considered: (i) a new ensemble-based stochastic point process filter (EnPPF) that can directly integrate discrete microseismic events, and (ii) a variant of ensemble smoother, known as the ensemble smoother with multiple data assimilation (ES-MDA), which requires continuous representation of microseismic events for assimilation. The two methods are successfully applied to a geologically realistic model of the Farnsworth Field in Texas, with complex geologic flow units and interacting fault systems.

42 ENGINEERING↗
NASA NTRS2018

The GMAO Hybrid Ensemble-Variational Atmospheric Data Assimilation System: Version 2.0

This document describes the implementation and usage of the Goddard Earth Observing System (GEOS) Hybrid Ensemble-Variational Atmospheric Data Assimilation System (Hybrid EVADAS). Its aim is to provide comprehensive guidance to users of GEOS ADAS interested in experimenting with its hybrid functionalities. The document is also aimed at providing a short summary of the state-of-science in this release of the hybrid system. As explained here, the ensemble data assimilation system (EnADAS) mechanism added to GEOS ADAS to enable hybrid data assimilation applications has been introduced to the pre-existing machinery of GEOS in the most non-intrusive possible way. Only very minor changes have been made to the original scripts controlling GEOS ADAS with the objective of facilitating its usage by both researchers and the GMAO's near-real-time Forward Processing applications. In a hybrid scenario two data assimilation systems run concurrently in a two-way feedback mode such that: the ensemble provides background ensemble perturbations required by the ADAS deterministic (typically high resolution) hybrid analysis; and the deterministic ADAS provides analysis information for recentering of the EnADAS analyses and information necessary to ensure that observation bias correction procedures are consistent between both the deterministic ADAS and the EnADAS. The nonintrusive approach to introducing hybrid capability to GEOS ADAS means, in particular, that previously existing features continue to be available. Thus, not only is this upgraded version of GEOS ADAS capable of supporting new applications such as Hybrid 3D-Var, 3D-EnVar, 4D-EnVar and Hybrid 4D-EnVar, it remains possible to use GEOS ADAS in its traditional 3D-Var mode which has been used in both MERRA and MERRA-2. Furthermore, as described in this document, GEOS ADAS also supports a configuration for exercising a purely ensemble-based assimilation strategy which can be fully decoupled from its variational component. We should point out that Release 1.0 of this document was made available to GMAO in mid-2013, when we introduced Hybrid 3D-Var capability to GEOS ADAS. This initial version of the documentation included a considerably different state-of-science introductory section but many of the same detailed description of the mechanisms of GEOS EnADAS. We are glad to report that a few of the desirable Future Works listed in Release 1.0 have now been added to the present version of GEOS EnADAS. These include the ability to exercise an Ensemble Prediction System that uses the ensemble analyses of GEOS EnADAS and (a very early, but functional version of) a tool to support Ensemble Forecast Sensitivity and Observation Impact applications.

Todling, Ricardo↗
NASA NTRS1991

Biasing errors and corrections

The dependence of laser velocimeter measurement rate on flow velocity is discussed. Investigations outlining that any dependence is purely statistical, and is nonstationary both spatially and temporally, are described. Main conclusions drawn are that the times between successive particle arrivals should be routinely measured and the calculation of the velocity data rate correlation coefficient should be performed to determine if a dependency exists. If none is found, accept the data ensemble as an independent sample of the flow. If a dependency is found, the data should be modified to obtain an independent sample. Universal correcting procedures should never be applied because their underlying assumptions are not valid.

Meyers, James F.↗
DOE OSTI2024

Scaling Ensembles of Data-Intensive Quantum Chemical Calculations for Millions of Molecules

Deep learning models are efficient computational tools that can accelerate the inverse design of molecules with desired functional properties by generating predictions at a fraction of the time required by traditional quantum chemical approaches. To ensure that a model maintains accuracy and transferability across broad regions of the chemical space explored during the inverse design, it must be trained on massively large volumes of simulation data. This requires running large-scale ensemble quantum chemical calculations on high-performance computing (HPC) systems for data collection. However, the efficient execution of such large ensemble calculations and the management of large volumes of output data require tools that can judiciously utilize computational resources and manage metadata overhead on the file system. Therefore, we present a high-performance, scalable, ensemble management framework for performing data-intensive quantum chemical electronic structure calculations for organic molecules. This framework provides abstractions to plug different ab initio, first principles, and first principles-based semi-empirical methods and executes them efficiently at large scale on HPC systems. It dynamically distributes tasks to resources and uses tiered storage for managing large collections of files. We employed this framework to process over ten million organic molecules and generate open-source datasets that provide UV-vis absorption spectra by running time-dependent density-functional tight-binding calculations. It is the largest database containing molecular optical spectra that were simulated with quantum chemical methods in a consistent manner.

Mehta, Kshitij↗
DOE OSTI2020

Potential Impacts of Assimilating All-sky Satellite Infrared Radiances on Convection-Permitting Analysis and Prediction of Tropical Convection

Geostationary infrared satellite observations are spatially dense [< 1/(20 km)2] and temporally frequent (< 1/hour). These suggest the possibility of using these observations to constrain sub-synoptic features over data sparse regions, such as tropical oceans. In this study, the potential impacts of assimilating water vapor channel brightness temperature (WV-BT) observations from the geostationary Meteorological Satellite 7 (Meteosat-7) on tropical convection analysis and prediction were systematically examined through a series of ensemble data assimilation experiments. WV-BT observations were assimilated hourly into convection-permitting ensembles using Penn State’s ensemble square root filter (EnSRF). Comparisons against independently observed Meteosat-7 window channel brightness temperature (Window-BT) show that the assimilation of WV-BT generally improved the intensities and locations of large-scale cloud patterns at spatial scales larger than 100 km. However, comparisons against independent soundings indicate that the EnSRF analysis produced a much stronger dry bias than the no data assimilation experiment. This strong dry bias is associated with the use of the simulated WV-BT from the prior mean during the EnSRF analysis step. A stochastic variant of the ensemble Kalman filter (NoMeanSF) is proposed. The NoMeanSF algorithm was able to assimilate the WV-BT without causing such a strong dry bias and the quality of the analyses’ horizontal cloud pattern is similar to EnSRF’s analyses. Finally, deterministic forecasts initiated from the NoMeanSF analyses possess better horizontal cloud patterns above 500 km than those of the EnSRF. These results suggest that it might be better to assimilate all-sky WV-BT through the NoMeanSF algorithm than EnSRF algorithm.

Chan, Man-Yau↗
DOE OSTI2024

An Entropy-Based Test and Development Framework for Uncertainty Modeling in Level-Set Visualizations

We present a simple comparative framework for testing and developing uncertainty modeling in uncertain marching cubes implementations. The selection of a model to represent the probability distribution of uncertain values directly influences the memory use, run time, and accuracy of an uncertainty visualization algorithm. We use an entropy calculation directly on ensemble data to establish an expected result and then compare the entropy from various probability models, including uniform, Gaussian, histogram, and quantile models. Our results verify that models matching the distribution of the ensemble indeed match the entropy. We further show that fewer bins in nonparametric histogram models are more effective whereas large numbers of bins in quantile models approach data accuracy.

Sisneros, Robert↗
NASA NTRS2021

Assimilation of DAWN Doppler Wind Lidar Data During the 2017 Convective Processes Experiment (CPEX): Impact on Precipitation and Flow Structure

An improved representation of 3-D air motion and precipitation structure through forecast models and assimilation of observations is vital for improvements in weather forecasting capabilities. However, there are few independent data to properly validate a model forecast of precipitation structure when the underlying dynamics are evolving on short convective timescales. Using data from the JPL Ku/Ka-band Airborne Precipitation Radar (APR-2) and the 2 μmDoppler Aerosol Wind (DAWN) lidar collected during the2017 Convective Processes Experiment (CPEX), the NASA Unified Weather Research and Forecasting (WRF) Ensemble Data Assimilation System (EDAS) modeling system was used to quantify the impact of high-resolution sparsely sampled DAWN measurements on the analyzed variables and on the forecast when the DAWN winds were assimilated. Over-all, the assimilation of the DAWN wind profiles had a discernible impact on the wind field as well as the evolution and timing of the 3-D precipitation structure. Analysis of individual variables revealed that the assimilation of the DAWN winds resulted in important and coherent modifications of the environment. It led to an increase in the near-surface convergence, temperature, and water vapor, creating more favorable conditions for the development of convection exactly where it was observed (but not present in the control run). Comparison to APR-2 and observations by the Global Precipitation Measurement (GPM) satellite shows a much-improved forecast after the assimilation of the DAWN winds – development of precipitation where there was none, more organized precipitation where there was some, and a much more intense and organized cold pool, similar to the analysis of the dropsonde data. The onset of the vertical evolution of the precipitation showed similar radar-derived cloud-top heights, but delayed in time. While this investigation was limited to a single CPEX flight date, the investigation design is appropriate for further investigation of the impact of airborne Doppler wind lidar observations upon short-term convective precipitation forecasts

DAWN↗
NASA NTRSDate not supplied

Applied Uses of MERRA Reanalyses: Current and Future Prospects

During the initial planning of the Modern Era Retrospective-analysis for Research and Applications (MERRA), the project was envisioned to become a tool for applied sciences and decision makers, as well as weather and climate research. MERRA was the first reanalysis to provide data at 1 hourly frequencies. After discussions with wind energy users, 50m above the surface winds were included in the data collection to begin to represent the environment at the turbine height. MERRA-2 was the first reanalysis to include interactive and assimilated aerosols. From these, PM 1, 2.5 and 10 records have been computed and contribute to the climate and health sector. The US Center for Disease Control is accessing MERRA-2 data for comparison along with their health data. MERRA-2 Extreme Indices have been computed from the high frequency data (e.g. precipitation maxima, heat waves and fire weather). These have been used to characterize the changing extremes in the United States and around the globe as well as the weather associated with the extremes. The next-generation, MERRA-21C, includes increased resolution (25km) and continues to provide innovative Earth system data. For example, a boundary layer collection will provide constant height level data starting at 100m, continuing up to 4000m. This will provide detailed information about the boundary layer processes that greatly affect the biosphere. Chemical tracers for constituents are included in the system. The ensemble data assimilation is run with 32 members, and the variance for critical variables are stored. We will explore the use of this variance as one measure of uncertainty relevant for applied uses, which has not been included in any MERRA reanalysis. We will discuss use case scenarios developed to engage with the energy and financial sectors, to better understand their needs for climate data. Prospects for further downscaling of reanalyses will also be explored.

Michael Bosilovich↗