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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Conservative Estimation of Tail Probabilities from Limited Sample Data

Several sparse-sample uncertainty quantification (UQ) methods are compared for conservative but not overly conservative estimation of small tail probabilities involving responses that lay beyond specified thresholds in the tails of probability distributions. Sixteen very differently shaped distributions (or probability density functions, PDFs) and tail probability magnitudes ranging from 10 -5 to 10 -1 are considered in order for the study to be relevant to a wide range of risk analysis and quantification of margins and uncertainty (QMU) problems. The emphasis of the study is on limited data regimes ranging from N = 2 to 20 samples, reflective of most experimental and some expensive computational situations. Relatively simple sparse-sample UQ methods tested for this regime involve statistical tolerance interval "Equivalent Normal and related "Ensemble of Normals" and "Superdistribution (SD) approaches. (The independently derived SD is effectively equivalent to the Bayesian posterior predictive distribution given the assumptions of the derivation.) The performance of the methods was generally improved for N ≥ 5 samples with a generalized Jackknife resampling technique, which determines a tail probability estimate by averaging estimates from smaller sub-samples. Several quantitative metrics for method conservatism and accuracy of tail probability estimation are used to assess and rank the methods' performance over many random trials for each test PDF and probability magnitude. A variant of Bootstrap resampling was also tried, but did not significantly improve tail probability estimates in most cases. Detailed results are presented from over 100-million tests over the above factors that provide useful granular information on which methods or combination of methods perform best in various areas of the factor space.

97 MATHEMATICS AND COMPUTING↗
NASA NTRS1981

A stochastic-dynamic model for global atmospheric mass field statistics

A model that yields the spatial correlation structure of atmospheric mass field forecast errors was developed. The model is governed by the potential vorticity equation forced by random noise. Expansion in spherical harmonics and correlation function was computed analytically using the expansion coefficients. The finite difference equivalent was solved using a fast Poisson solver and the correlation function was computed using stratified sampling of the individual realization of F(omega) and hence of phi(omega). A higher order equation for gamma was derived and solved directly in finite differences by two successive applications of the fast Poisson solver. The methods were compared for accuracy and efficiency and the third method was chosen as clearly superior. The results agree well with the latitude dependence of observed atmospheric correlation data. The value of the parameter c sub o which gives the best fit to the data is close to the value expected from dynamical considerations.

Ghil, M.↗
DOE OSTI2022

Machine Learning Models for Binary Molecular Classification using VUV Absorption Spectra

Machine learning methods were combined with differential absorption spectroscopy measurements in the vacuum-ultraviolet region (5.167 – 9.920 eV) in order to develop predictive capabilities for inferring molecular structure from the spectra. Several types of species were analyzed and, for modeling purposes, were defined using a single classification: (1) alkane, (2) conjugation with oxygen (e.g. diacetyl, ethyl vinyl ether), (3) non-conjugated alkene (e.g. 1-butene, 1,4-cyclohexadiene), (4) oxygen-containing (e.g. 1-butanol, tetrahydrofuran), or (5) cyclic (e.g. cyclopentane, cyclohexanone). The latter molecular classification excluded cyclic ethers. Several modeling methods were employed in the analysis of 102 absorption spectra, 24 of which were measured for the first time. The primary objective was to identify suitable methods that enable accurate predictions of molecular structure classifications with minimized statistical uncertainties. Rather than identifying a single, unifying method to reliably predict molecular structure contributions to VUV absorption spectra, coordination is required among a particular method, the type of molecular structure detail (e.g. conjugation), and absorption region of interest. The latter is accomplished using a binning approach, wherein absorption regions of ~0.5 eV were utilized rather than the entire ~4.8 eV range. Photon energy binning enabled analysis of region-specific predictions of accuracy, precision, and recall. The outcome from the binning approach is that, rather than utilizing the entire spectrum, optimal determination of molecular structure using machine learning methods depends on the absorption region. Furthermore, the present work provides separate machine learning models for each molecular classification, which enables the identification of multi-functional species relevant to atmospheric chemistry and combustion chemistry, where isomer-resolved speciation is critical to understanding complex reaction networks.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2021

Characterization and differentiation of aluminum powders used in improvised explosive devices. Part 2: Micromorphometric method refinement and preliminary statistical analysis

Abstract Aluminum (Al) powder is commonly encountered in improvised explosive devices (IEDs) as a metallic fuel due to its availability and low cost. Although available commercially in powder form, amateur bomb‐makers also produce their own Al powder via simple methods found online. In order to provide investigative leads and forensic intelligence, it is important to evaluate not only the composition of homemade devices, but also to distinguish between the various forms of Al powder they contain. To achieve this goal, a method using automated microscopy in combination with statistical techniques has been demonstrated to have the potential to provide source discrimination and investigative leads in source attribution of Al powders in IEDs. The present research refined this method and investigated 59 industrially and amateurly produced Al powder sources with seven subsamples per source using two traditional linear discriminant analyses (LDA), one with a standard data split for training and testing, and another using leave‐one‐out cross‐validation. Averaging the classification accuracies for the two LDA‐based analyses, LDA has the ability to correctly classify 59.26%, 83.35%, and 80.69% of the samples based on their powder source, type, and production method, respectively. This classification accuracy represents a 3407%, 317%, and 61.38% increase in accuracy from random class assignment, respectively. Further, in most instances of incorrect data attribution to a particular source, the subsample has been misidentified with another sample of the same powder type or production method.

Ommen, Danica M.↗
NASA NTRS1988

Results of a joint NOAA/NASA sounder simulation study

This paper presents the results of a joint NOAA and NASA sounder simulation study in which the accuracies of atmospheric temperature profiles and surface skin temperature measuremnents retrieved from two sounders were compared: (1) the currently used IR temperature sounder HIRS2 (High-resolution Infrared Radiation Sounder 2); and (2) the recently proposed high-spectral-resolution IR sounder AMTS (Advanced Moisture and Temperature Sounder). Simulations were conducted for both clear and partial cloud conditions. Data were analyzed at NASA using a physical inversion technique and at NOAA using a statistical technique. Results show significant improvement of AMTS compared to HIRS2 for both clear and cloudy conditions. The improvements are indicated by both methods of data analysis, but the physical retrievals outperform the statistical retrievals.

Phillips, N.↗
NASA NTRS2008

Potential Use of a Bayesian Network for Discriminating Flash Type from Future GOES-R Geostationary Lightning Mapper (GLM) data

Continuous monitoring of the ratio of cloud flashes to ground flashes may provide a better understanding of thunderstorm dynamics, intensification, and evolution, and it may be useful in severe weather warning. The National Lighting Detection Network TM (NLDN) senses ground flashes with exceptional detection efficiency and accuracy over most of the continental United States. A proposed Geostationary Lightning Mapper (GLM) aboard the Geostationary Operational Environmental Satellite (GOES-R) will look at the western hemisphere, and among the lightning data products to be made available will be the fundamental optical flash parameters for both cloud and ground flashes: radiance, area, duration, number of optical groups, and number of optical events. Previous studies have demonstrated that the optical flash parameter statistics of ground and cloud lightning, which are observable from space, are significantly different. This study investigates a Bayesian network methodology for discriminating lightning flash type (ground or cloud) using the lightning optical data and ancillary GOES-R data. A Directed Acyclic Graph (DAG) is set up with lightning as a "root" and data observed by GLM as the "leaves." This allows for a direct calculation of the joint probability distribution function for the lighting type and radiance, area, etc. Initially, the conditional probabilities that will be required can be estimated from the Lightning Imaging Sensor (LIS) and the Optical Transient Detector (OTD) together with NLDN data. Directly manipulating the joint distribution will yield the conditional probability that a lightning flash is a ground flash given the evidence, which consists of the observed lightning optical data [and possibly cloud data retrieved from the GOES-R Advanced Baseline Imager (ABI) in a more mature Bayesian network configuration]. Later, actual GLM and NLDN data can be used to refine the estimates of the conditional probabilities used in the model; i.e., the Bayesian network is a learning network. Methods for efficient calculation of the conditional probabilities (e.g., an algorithm using junction trees), finding data conflicts, goodness of fit, and dealing with missing data will also be addressed.

Solakiewiz, Richard↗
NASA NTRS2011

Evaluation of the Global Multi-Resolution Terrain Elevation Data 2010 (GMTED2010) Using ICESat Geodetic Control

Supported by NASA's Earth Surface and Interior (ESI) Program, we are producing a global set of Ground Control Points (GCPs) derived from the Ice, Cloud and land Elevation Satellite (ICESat) altimetry data. From February of 2003, to October of 2009, ICESat obtained nearly global measurements of land topography (+/- 86deg latitudes) with unprecedented accuracy, sampling the Earth's surface at discrete approx.50 m diameter laser footprints spaced 170 m along the altimetry profiles. We apply stringent editing to select the highest quality elevations, and use these GCPs to characterize and quantify spatially varying elevation biases in Digital Elevation Models (DEMs). In this paper, we present an evaluation of the soon to be released Global Multi-resolution Terrain Elevation Data 2010 (GMTED2010). Elevation biases and error statistics have been analyzed as a function of land cover and relief. The GMTED2010 products are a large improvement over previous sources of elevation data at comparable resolutions. RMSEs for all products and terrain conditions are below 7 m and typically are about 4 m. The GMTED2010 products are biased upward with respect to the ICESat GCPs on average by approximately 3 m.

Carabajal, Claudia C.↗
DOE OSTI2021

Consistency testing for robust phase estimation

In this work, we present an extension to the robust phase estimation protocol, which can identify incorrect results that would otherwise lie outside the expected statistical range. Robust phase estimation is increasingly a method of choice for applications such as estimating the effective process parameters of noisy hardware, but its robustness is dependent on the noise satisfying certain threshold assumptions. We provide consistency checks that can indicate when those thresholds have been violated, which can be difficult or impossible to test directly. We test these consistency checks for several common noise models, and identify two possible checks with high accuracy in locating the point in a robust phase estimation run at which further estimates should not be trusted. One of these checks may be chosen based on resource availability, or they can be used together in order to provide additional verification.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2025

Coherency-Constrained Spectral Clustering for Power Network Reduction

This paper presents a methodology for reducing the complexity of large-scale power network models using spectral clustering, aggregation of electrical components, and cost function approximation. Two approaches are explored using unconstrained and constrained spectral clustering to determine areas for effective system reduction. Once the system areas are determined, both loads and generators by type are aggregated, and their new cost function is approximated through polynomial curve-fitting or statistical methods. The performance of reduced networks is evaluated in terms of their ability to follow the true daily cost of the original system over a 24-hour period considering a set of several days. Two test systems are taken as test beds. Application of the methodology to a modified version of the IEEE 39-bus system reduces it from 17 generators to a 4-bus system and 9 generators with about 93% of accuracy. Similarly, the IEEE 118-bus system is reduced from 19 generators to a 3-bus system with three aggregated units achieving over 99% of accuracy. These findings address scalability challenges and enhance accuracy for high and mid-loading level conditions, and by aggregating thermal units with similar cost functions.

42 ENGINEERING↗
NASA NTRS1975

Attitude and orbit estimation using stars and landmarks

An extended Kalman filter is used to process line-of-sight measurements to stars and known landmarks providing a statistical indication of performance in estimating spacecraft attitude, orbital ephemeris, and the bias drift of a set of three strapdown gyros. The landmark measurements were assumed to have been taken from the imagery of an Earth-observing multispectral scanner. It is shown that filtering of these noisy measurements results in highly accurate estimates of the above parameters. Results are given showing the sensitivity of performance to various system parameters such as star tracker accuracy, errors in the knowledge of landmark position, and number of stars and landmarks processed.

White, R. L.↗
NASA NTRS1990

Atmospheric water vapour over oceans from SSM/I measurements

A statistical retrieval technique is developed to derive the atmospheric water vapor column content from the Special Sensor Microwave/Imager (SSM/I) measurements. The radiometer signals are simulated by means of radiative-transfer calculations for a large set of atmospheric/oceanic situations. These simulated responses are subsequently summarized by multivariate analyses, giving water-vapor coefficients and error estimates. Radiative-transfer calculations show that the SSM/I microwave imager can detect atmospheric water vapor structures with an accuracy from 0.145 to 0.17 g/sq cm. The accuracy of the method is confirmed by globally distributed match-ups with radiosonde measurements.

Schluessel, Peter↗
NASA NTRS2000

Constraints on Cosmological Parameters From The Sunyaev-Zel'dovich Effect and Thermal Bremsstrahlung

We discuss the possibility of constraining cosmological parameters using the Sunyaev-Zel'dovich (SZ) effect and thermal bremsstrahlung caused by intra-cluster gas in clusters of galaxies. The new generation of X-ray satellites and ground based interferometers dedicated to SZ observations will enable one to reduce uncertainties in these measurements, and thus make this method potentially quite promising in the near future. The importance of this method is that, unlike most other methods, it is based on physical principles, no 'standard candles' or 'rulers' needed. We estimate the accuracy achievable in the determination of the matter density, OMEGA(sub m), the cosmological constant, OMEGA(sub LAMBDA), and the Hubble constant, h, using the redshift dependence of the angular diameter distance derived from observations in the near future. We demonstrate that constraints from the angular diameter distance are orthogonal to those from Cosmic Microwave Background (CMB) fluctuations in the parameter space defined by OMEGA(sub m), OMEGA(sub LAMBDA), and h. Assuming a statistical error of five percent in the angular diameter distance for each cluster in a sample of five hundred clusters, we show that the redshift dependence of the angular diameter distance combined with constraints from CMB fluctuations can put stringent constraints on OMEGA(sub m) (+/- 0.03), OMEGA(sub LAMBDA) (+/- 0.03) and h (+/- 0.03, 3(sigma) errors). We also show that, with as few as 50 clusters between redshifts 0.01 and 1.5 with an assumed 10% statistical error in the angular diameter distance determination, one can distinguish between models with zero cosmological constant and spatially flat models with a cosmological constant with high confidence level (independently from the supernova results) and put meaningful constraints on OMEGA(sub m) (+/- 0.01), OMEGA(sub LAMBDA) (+/- 0.01) and h (+/- 0.01, 3(sigma) errors). With the expected advances in observational technology, we will be limited by systematic errors. We discuss the sources of systematic errors and how they can be reduced.

Molnar, S. M.↗
NASA NTRS2021

Evaluation of VIIRS and MODIS snow cover fraction in High-Mountain Asia using Landsat 8 OLI

We present thefirst application of the Snow Covered Area and Grain size model (SCAG) tothe Visible Infrared imaging Radiometer Suite (VIIRS) and assess these retrievals withfiner-resolution fractional snow cover maps from Landsat 8 Operational Land Imager (OLI).Because Landsat 8 OLI avoids saturation issues common to Landsat 1–7 in the visiblewavelengths, we re-assess the accuracy of the SCAG fractional snow cover maps fromModerate Resolution Imaging Spectroradiometer (MODIS) that were previously evaluatedusing data from earlier Landsat sensors. Use of the fractional snow cover maps fromLandsat 8 OLI shows a negative bias of−0.5% for MODSCAG and−1.3% for VIIRSCAG,whereas previous MODSCAG evaluations found a bias of−7.6% in the Himalaya. Wefindsimilar root mean squared error (RMSE) values of 0.133 and 0.125 for MODIS and VIIRS,respectively. The Recall statistic (probability of detection) for cells with more than 15%snow cover in this challenging steep topography was found to be 0.90 for both MODSCAGand VIIRSCAG, significantly higher than previous evaluations based on Landsat 5Thematic Mapper (TM) and 7 Enhanced Thematic Mapper Plus (ETM+). In addition,daily retrievals from MODIS and VIIRS are consistent across gradients of elevation, slope,and aspect. Different native resolutions of the gridded products at 1 km and 500 m forVIIRS and MODIS, respectively, result in snow cover maps showing a slightly differentdistribution of values with VIIRS having more mixed pixels and MODIS having 7% morepure snow pixels. Despite the resolution differences, the snow maps from both sensorsproduce similar total snow-covered areas and snow-line elevations in this region, withR2values of 0.98 and 0.88, respectively. Wefind that the SCAG algorithm performsconsistently across various spatial resolutions and that fractional snow cover mapsfrom the VIIRS instruments aboard Suomi NPP, JPPS–1, and JPPS–2 can be asuitable replacement as MODIS sensors reach their ends of life.

Karl Rittger↗
NASA NTRS1975

The application of satellite data in the determination of ocean temperatures and cloud characteristics and statistics

The author has identified the following significant results. The major shortcoming of the data was the loss of the infrared radiances from the S191 spectrometer. The cloud thermodynamic phase determination procedure was derived and tested with the data collected by the S192 multispectral scanner. Results of the test indicate a large fraction of the data could be classified thermodynamically. An added bonus was the inclusion of snow in the classification approach. The conclusion to be drawn from this portion of the effort is that in most cases considered ice clouds, liquid water droplet clouds, and snow fields can be spectroscopically separated to a high degree of accuracy.

Curran, R. J.↗
DOE OSTI2026

Ripening of Rh Nanoparticle Catalysts in Reverse Water–Gas Shift via a Data-Driven Model Combining Physics, Theory, and Experiment

Degradation via sintering is an ongoing challenge that impedes the broad commercial success of supported metallic nanoparticle catalysts. To mitigate degradation via informed catalyst design and process operations, here we aim to disambiguate the underlying mechanisms of sintering by combining theory and experiment in a quantitative framework. While mechanistic sintering models exist, they only model a single sintering pathway, even though multiple sintering mechanisms can occur simultaneously or dominate at different stages of the process. Data-driven machine learning models have emerged as a means to represent complex processes through data regression. However, machine learning models have very large data needs and lack mechanistic insights due to their black-box encoding. To develop an interpretive model of catalyst degradation via sintering, we constructed a hybrid model combining mechanistic “physics-based” models and data-driven methods to obtain both reliable predictions and mechanistic insights regarding experimentally observed sintering phenomena. Focusing on nanoparticle sintering in the Rh–TiO 2 catalyst for the reverse water–gas shift (RWGS) reaction, the hybrid model couples a mechanistic term for Ostwald ripening with energy values calculated via density functional theory (DFT) with a parametric, data-driven discrepancy function term for unmodeled mechanisms. The hybrid model is trained using Bayesian inference with data collected from small-angle X-ray scattering (SAXS) in situ experiments wherein average nanoparticle diameter versus time was measured at three relevant operating temperatures. The calibrated hybrid model results show that an Ostwald ripening-only model parameterized with fixed DFT energies does not fully capture the time and temperature dependence of the SAXS-observed sintering kinetics, and that an additional functional contribution, or DFT energy calibration, is required to reconcile simulation and experiment. Analysis of the hybrid-model error confirms that the hybrid model outperforms both the purely mechanistic and purely data-driven alternatives in terms of expected predictive accuracy for time-evolving average particle sizes. Furthermore, the results support the hypothesis that the Ostwald ripening mechanism is less important for explaining the sintering phenomena as operating temperature increases under an assumed fixed DFT parameterization. This could be explained in one of two ways: either latent, unmodeled sintering mechanisms dominate at higher temperatures, or the DFT uncertainty increases with temperature. The proposed modeling approach directly links theory to experiments and simulations via a statistical hybrid modeling framework and can be extended to other catalytic systems to improve predictive models and mechanistic understanding.

Bayesian hybrid modeling↗
NASA NTRS1976

Interpolation of a surface from sets of discrete height data of different statistical characteristics

This paper presents and analyzes a method for the interpolation of a unique surface from two sets of independent digital height data of differing statistical characteristics. This method is based on linear prediction and thus relies on the concepts of auto- and cross-covariance functions. The linear prediction algorithm for two sets of digital height measurements is first derived and then evaluated using the method of moving averages and bilinear interpolation for comparison. It is found that the overall root mean square interpolation errors of linear prediction are similar to those from moving averages and bilinear interpolation. This accuracy performance, together with the well known potential for controlled filtering of measuring errors and good-behavior in areas of poor control, makes linear prediction a versatile and general method for interpolating a unique surface from two sets of digital height data, with applications in photogrammetric mapping, remote sensing, and other fields.

Leberl, F.↗
NASA NTRS1997

Computations of Complex Three-Dimensional Turbulent Free Jets

Three-dimensional, incompressible turbulent jets with rectangular and elliptical cross-sections are simulated with a finite-difference numerical method. The full Navier- Stokes equations are solved at low Reynolds numbers, whereas at high Reynolds numbers filtered forms of the equations are solved along with a sub-grid scale model to approximate the effects of the unresolved scales. A 2-N storage, third-order Runge-Kutta scheme is used for temporary discretization and a fourth-order compact scheme is used for spatial discretization. Although such methods are widely used in the simulation of compressible flows, the lack of an evolution equation for pressure or density presents particular difficulty in incompressible flows. The pressure-velocity coupling must be established indirectly. It is achieved, in this study, through a Poisson equation which is solved by a compact scheme of the same order of accuracy. The numerical formulation is validated and the dispersion and dissipation errors are documented by the solution of a wide range of benchmark problems. Three-dimensional computations are performed for different inlet conditions which model the naturally developing and forced jets. The experimentally observed phenomenon of axis-switching is captured in the numerical simulation, and it is confirmed through flow visualization that this is based on self-induction of the vorticity field. Statistical quantities such as mean velocity, mean pressure, two-point velocity spatial correlations and Reynolds stresses are presented. Detailed budgets of the mean momentum and Reynolds stresses are presented. Detailed budgets of the mean momentum and Reynolds stress equations are presented to aid in the turbulence modeling of complex jets. Simulations of circular jets are used to quantify the effect of the non-uniform curvature of the non-circular jets.

Wilson, Robert V.↗
DOE OSTI2020

TuckerMPI: A Parallel C++/MPI Software Package for Large-scale Data Compression via the Tucker Tensor Decomposition

With this study, our goal is compression of massive-scale grid-structured data, such as the multi-terabyte output of a high-fidelity computational simulation. For such data sets, we have developed a new software package called TuckerMPI, a parallel C++/MPI software package for compressing distributed data. The approach is based on treating the data as a tensor, i.e., a multidimensional array, and computing its truncated Tucker decomposition, a higher-order analogue to the truncated singular value decomposition of a matrix. The result is a low-rank approximation of the original tensor-structured data. Compression efficiency is achieved by detecting latent global structure within the data, which we contrast to most compression methods that are focused on local structure. In this work, we describe TuckerMPI, our implementation of the truncated Tucker decomposition, including details of the data distribution and in-memory layouts, the parallel and serial implementations of the key kernels, and analysis of the storage, communication, and computational costs. We test the software on 4.5 and 6.7 terabyte data sets distributed across 100 s of nodes (1,000 s of MPI processes), achieving compression ratios between 100 and 200,000×, which equates to 99--99.999% compression (depending on the desired accuracy) in substantially less time than it would take to even read the same dataset from a parallel file system. Moreover, we show that our method also allows for reconstruction of partial or down-sampled data on a single node, without a parallel computer so long as the reconstructed portion is small enough to fit on a single machine, e.g., in the instance of reconstructing/visualizing a single down-sampled time step or computing summary statistics. The code is available at https://gitlab.com/tensors/TuckerMPI.

97 MATHEMATICS AND COMPUTING↗