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All sourcesNASA NTRSDOE OSTI
NASA NTRS1990

Statistical analysis of modeling error in structural dynamic systems

The paper presents a generic statistical model of the (total) modeling error for conventional space structures in their launch configuration. Modeling error is defined as the difference between analytical prediction and experimental measurement. It is represented by the differences between predicted and measured real eigenvalues and eigenvectors. Comparisons are made between pre-test and post-test models. Total modeling error is then subdivided into measurement error, experimental error and 'pure' modeling error, and comparisons made between measurement error and total modeling error. The generic statistical model presented in this paper is based on the first four global (primary structure) modes of four different structures belonging to the generic category of Conventional Space Structures (specifically excluding large truss-type space structures). As such, it may be used to evaluate the uncertainty of predicted mode shapes and frequencies, sinusoidal response, or the transient response of other structures belonging to the same generic category.

Hasselman, T. K.↗
DOE OSTI2020

Bayesian Approach to Estimation of Water Table Elevations Using Historical Rasters as Prior Information 2019 - 20430

In cases of complex but only partially known geology and a lack of spatial control in observation well locations, water table elevation estimation is very challenging. In some cases, auxiliary information, such as observations of the movement of tracers, operation of injection and extraction wells, and calibration of groundwater models against the historical elevation data, can be combined with expert judgement to estimate flow directions in areas of sparse data and to aid in the production of more reliable contour maps (and associated rasters) than could be produced by relying on sparse well elevation data alone. Given a historical sequence of these raster maps, the question arises how to automate, to the extent possible, the process of producing new raster maps to reflect data from previous times, the current data and the operation of expert judgement. One solution is to adopt a Bayesian point of view and to regard the historical well elevation data, auxiliary information and historical raster maps as prior information. The well elevations for water table wells, as well as those for injection/extraction wells and the data associated with other relevant variables, can be viewed as predictors for the raster surface. From this prior information, we can, conditional on the values of these predictors for a new time period, compute an expected value map and a standard deviation map for the new raster. These then can be taken to specify a prior predictive distribution for the pixels in the new raster map. Then we condition the pixels, corresponding to water level observation wells within the raster, on the observed values in those wells (which in general will differ from the regression estimate) for the new time period. Given the smoothness of the water table surface, we then smooth the surface of deviations from the mean surface, based on the variograms of the historical rasters, and add this smoothed surface to the regression mean surface. The error structure of the produced raster map is defined by the regression error structure and the error due to smoothing based on the estimated variograms. This methodology has been developed and is being further refined for groundwater monitoring and remediation at LANL. It is a very flexible method that can also be applied with a variety of other predictors applied to model the water level wells in the area of interest over the historical record. The smoothness of the spatial process and its possible evolution over time can then be estimated from the residuals from this regression. This can be augmented by expert hydrogeological opinion based on site topography and hydrogeology. (authors)

54 ENVIRONMENTAL SCIENCES↗
NASA NTRS1981

Practical robustness measures in multivariable control system analysis

The robustness of the stability of multivariable linear time invariant feedback control systems with respect to model uncertainty is considered using frequency domain criteria. Available robustness tests are unified under a common framework based on the nature and structure of model errors. These results are derived using a multivariable version of Nyquist's stability theorem in which the minimum singular value of the return difference transfer matrix is shown to be the multivariable generalization of the distance to the critical point on a single input, single output Nyquist diagram. Using the return difference transfer matrix, a very general robustness theorem is presented from which all of the robustness tests dealing with specific model errors may be derived. The robustness tests that explicitly utilized model error structure are able to guarantee feedback system stability in the face of model errors of larger magnitude than those robustness tests that do not. The robustness of linear quadratic Gaussian control systems are analyzed.

Lehtomaki, N. A.↗
DOE OSTI2023

Atomic protein structure refinement using all-atom graph representations and SE(3)-equivariant graph transformer

Abstract Motivation The state-of-art protein structure prediction methods such as AlphaFold are being widely used to predict structures of uncharacterized proteins in biomedical research. There is a significant need to further improve the quality and nativeness of the predicted structures to enhance their usability. In this work, we develop ATOMRefine, a deep learning-based, end-to-end, all-atom protein structural model refinement method. It uses a SE(3)-equivariant graph transformer network to directly refine protein atomic coordinates in a predicted tertiary structure represented as a molecular graph. Results The method is first trained and tested on the structural models in AlphaFoldDB whose experimental structures are known, and then blindly tested on 69 CASP14 regular targets and 7 CASP14 refinement targets. ATOMRefine improves the quality of both backbone atoms and all-atom conformation of the initial structural models generated by AlphaFold. It also performs better than two state-of-the-art refinement methods in multiple evaluation metrics including an all-atom model quality score—the MolProbity score based on the analysis of all-atom contacts, bond length, atom clashes, torsion angles, and side-chain rotamers. As ATOMRefine can refine a protein structure quickly, it provides a viable, fast solution for improving protein geometry and fixing structural errors of predicted structures through direct coordinate refinement. Availability and implementation The source code of ATOMRefine is available in the GitHub repository (https://github.com/BioinfoMachineLearning/ATOMRefine). All the required data for training and testing are available at https://doi.org/10.5281/zenodo.6944368.

59 BASIC BIOLOGICAL SCIENCES↗
DOE OSTI2024

Harmonizing direct and indirect anthropogenic land carbon fluxes indicates a substantial missing sink in the global carbon budget since the early 20th century

Inconsistencies in the calculation of the two anthropogenic land flux terms of the global carbon cycle are investigated. The two terms—the direct anthropogenic flux (caused by direct human disturbance in anthromes, currently a carbon source to the atmosphere) and the indirect anthropogenic flux (caused indirectly by human activities that lead to global change and affecting all biomes, currently an atmospheric carbon sink)—are typically calculated independently, resulting in inconsistent underlying assumptions. We harmonize the estimation of the two anthropogenic land flux terms by incorporating previous estimates of these inconsistencies. We recalculate the global carbon budget (GCB) and apply change-point analysis to the cumulative budget imbalance. Cumulative over 1850–2018 (1959–2018), harmonization results in a 13% lesser (4% greater) land use source from anthromes and a 20% (23%) lesser land sink. This recalculation yields a greater non-closure of the GCB, indicating a missing carbon sink averaging 0.65 Pg C year -1 since the early 20th century. The imbalance likely results from a combination of method discontinuity and structural errors in the assessment of the direct anthropogenic land use flux, greater ocean carbon uptake, structural errors in land models, and in how these land terms are quantified for the budget. We caution against overconfidence in considering the GCB a solved problem and recommend further study of methodological discontinuities in budget terms. We strongly recommend studies that quantify the direct and indirect anthropogenic land fluxes simultaneously to ensure consistency, with a deeper understanding of human disturbance and legacy effects in anthromes.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2023

Simulating organic aerosol in Delhi with WRF-Chem using the volatility-basis-set approach: exploring model uncertainty with a Gaussian process emulator

The nature and origin of organic aerosol in the atmosphere remain unclear. The gas–particle partitioning of semi-volatile organic compounds (SVOCs) that constitute primary organic aerosols (POAs) and the multigenerational chemical aging of SVOCs are particularly poorly understood. The volatility basis set (VBS) approach, implemented in air quality models such as WRF-Chem (Weather Research and Forecasting model with Chemistry), can be a useful tool to describe emissions of POA and its chemical evolution. However, the evaluation of model uncertainty and the optimal model parameterization may be expensive to probe using only WRF-Chem simulations. Gaussian process emulators, trained on simulations from relatively few WRF-Chem simulations, are capable of reproducing model results and estimating the sources of model uncertainty within a defined range of model parameters. In this study, a WRF-Chem VBS parameterization is proposed; we then generate a perturbed parameter ensemble of 111 model runs, perturbing 10 parameters of the WRF-Chem model relating to organic aerosol emissions and the VBS oxidation reactions. This allowed us to cover the model's uncertainty space and to compare outputs from each run to aerosol mass spectrometer observations of organic aerosol concentrations and O:C ratios measured in New Delhi, India. The simulations spanned the organic aerosol concentrations measured with the aerosol mass spectrometer (AMS). However, they also highlighted potential structural errors in the model that may be related to unsuitable diurnal cycles in the emissions and/or failure to adequately represent the dynamics of the planetary boundary layer. While the structural errors prevented us from clearly identifying an optimized VBS approach in WRF-Chem, we were able to apply the emulator in the following two periods: the full period (1–29 May) and a subperiod period of 14:00–16:00 h LT (local time) on 1–29 May. The combination of emulator analysis and model evaluation metrics allowed us to identify plausible parameter combinations for the analyzed periods. We demonstrate that the methodology presented in this study can be used to determine the model uncertainty and to identify the appropriate parameter combination for the VBS approach and hence to provide valuable information to improve our understanding of OA production.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2019

A posteriori error analysis of fluid–structure interactions: Time dependent error

A posteriori error analysis is a technique to quantify the error in particular simulations of a numerical approximation method. In this article, we use such an approach to analyze how various error components propagate in certain moving boundary problems. We study quasi-steady state simulations where slowly moving boundaries remain in mechanical equilibrium with a surrounding fluid. Such problems can be numerically approximated with the Method of Regularized Stokelets (MRS), a popular method used for studying viscous fluid–structure interactions, especially in biological applications. Our approach to monitoring the regularization error of the MRS is novel, along with the derivation of linearized adjoint equations to the governing equations of the MRS with a elastic elements. Our main numerical results provide a clear illustration of how the error evolves over time in several MRS simulations.

97 MATHEMATICS AND COMPUTING↗
NASA NTRS2019

Integrated Multi-Satellite Evaluation for the Global Precipitation Measurement: Impact of Precipitation Types on Spaceborne Precipitation Estimation

Integrated multi-sensor assessment is proposed as a novel approach to advance satellite precipitation validation in order to provide users and algorithm developers with an assessment adequately coping with the varying performances of merged satellite precipitation estimates. Gridded precipitation rates retrieved from space sensors with quasi-global coverage feed numerous applications ranging from water budget studies to forecasting natural hazards caused by extreme events. Characterizing the error structure of satellite precipitation products is recognized as a major issue for the usefulness of these estimates. The Global Precipitation Measurement (GPM) mission aims at unifying precipitation measurements from a constellation of low-earth orbiting (LEO) sensors with various capabilities to detect, classify and quantify precipitation. They are used in combination with geostationary observations to provide gridded precipitation accumulations. The GPM Core Observatory satellite serves as a calibration reference for consistent precipitation retrieval algorithms across the constellation. The propagation of QPE uncertainty from LEO active/passive microwave (PMW) precipitation estimates to gridded QPE is addressed in this study, by focusing on the impact of precipitation typology on QPE from the Level-2 GPM Core Observatory Dual-frequency Precipitation Radar (DPR) to the Microwave Imager (GMI) to Level-3 IMERG precipitation over the Conterminous U.S. A high-resolution surface precipitation used as a consistent reference across scales is derived from the ground radar-based Multi-Radar/Multi-Sensor. While the error structure of the DPR, GMI and subsequent IMERG is complex because of the interaction of various error factors, systematic biases related to precipitation typology are consistently quantified across products. These biases display similar features across Level-2 and Level-3, highlighting the need to better resolve precipitation typology from space and the room for improvement in global-scale precipitation estimates. The integrated analysis and framework proposed herein applies more generally to precipitation estimates from sensors and error sources affecting low-earth orbiting satellites and derived gridded products.

Rainfall↗
NASA NTRS2020

Integrated Multi-satellite Evaluation for the Global Precipitation Measurement: Impact of Precipitation Types on Spaceborne Precipitation Estimation

An integrated multi-sensor assessment is proposed as a novel approach to advance satellite precipitation validation in order to provide users and algorithm developers with an assessment adequately coping with the varying performances of merged satellite precipitation estimates. Gridded precipitation rates retrieved from space sensors with quasi-global coverage feed numerous applications ranging from water budget studies to forecasting natural hazards caused by extreme events. Characterizing the error structure of satellite precipitation products is recognized as a major issue for the usefulness of these estimates. The Global Precipitation Measurement (GPM) mission aims at unifying precipitation measurements from a constellation of low-earth orbiting (LEO) sensors with various capabilities to detect, classify and quantify precipitation. They are used in combination with geostationary observations to provide gridded precipitation accumulations. The GPM Core Obser­vatory satellite serves as a calibration reference for consistent precipitation retrieval algorithms across the constellation. The propagation of QPE uncertainty from LEO active/passive microwave (PMW) precipitation estimates to gridded QPE is addressed in this study, by focusing on the impact of precipitation typology on QPE from the Level-2 GPM Core Observatory Dual-frequency Precipitation Radar (DPR) to the Microwave Imager (GMI) to Level-3 IMERG precipitation over the Conterminous U.S. A high-resolution surface precipitation used as a consistent reference across scales is derived from the ground radar-based Multi-Radar/Multi­Sensor. While the error structure of the DPR, GMI and subsequent IMERG is complex because of the interaction of various error factors, systematic biases related to precipitation typology are consistently quantified across products. These biases display similar features across Level-2 and Level-3, highlighting the need to better resolve precipitation typology from space and the room for improvement in global­scale precipitation estimates. The integrated analysis and framework proposed herein applies more generally to precipitation estimates from sensors and error sources affecting low-earth orbiting satellites and derived gridded products.

Pierre-Emmanuel Kirstette↗
NASA NTRS2021

Vegetation Monitoring Optimization with Normalized Difference Vegetation Index and Evapotranspiration Using Remote Sensing Measurements and Land Surface Models Over East Africa

The majority of people in East Africa rely on the agro-pastoral system for their livelihood, which is highly vulnerable to droughts and flooding. Agro-pastoral droughts are endemic to the region and are considered the main natural hazard that contributes to food insecurity. Drought begins with rainfall deficit, gradually leading to soil moisture deficit, higher land surface temperature, and finally impacts to vegetation growth. Therefore, monitoring vegetation conditions is essential in understanding the progression of drought, potential effects on food security, and providing early warning information needed for drought mitigation decisions. Because vegetation processes couple the land and atmosphere, monitoring of vegetation conditions requires consideration of both water provision and demand. While there is consensus in using either the Normalized Difference Vegetation Index (NDVI) or evapotranspiration(ET) for vegetation monitoring, a comprehensive assessment optimizing the use of both has not yet been done. Moreover, the evaluation methods for understanding the relationships between NDVI and ET for vegetation monitoring are also limited. Taking these gaps into account we have developed a framework to optimize vegetation monitoring using both NDVI and ET by identifying where they perform the best by using triple collocation and cross-correlation methods. We estimated the random error structure in Moderate Resolution Imaging Spectroradiometer (MODIS) NDVI; ET from the Operational Simplified Surface Energy Balance (SSEBop) model; and ET from land surface models (LSMs). LSM ET and SSEBop ET have been found to be better indicators for vegetation monitoring during extreme drought events, while NDVI could provide better information on vegetation condition during wetter than normal conditions. The random error structures of these variables suggest that LSM ET is most likely to provide important information for vegetation monitoring over low and high ends of the vegetation fraction areas. Over moderate vegetative areas, any of these variables could provide important vegetation information for drought characterization and food security assessments. While this study provides a framework for optimizing vegetation monitoring for drought and food security assessments over East Africa, the framework can be adopted to optimize vegetation monitoring over any other drought and food insecure region of the world.

triple collocation↗
NASA NTRS1994

JPL-ANTOPT antenna structure optimization program

New antenna path-length error and pointing-error structure optimization codes were recently added to the MSC/NASTRAN structural analysis computer program. Path-length and pointing errors are important measured of structure-related antenna performance. The path-length and pointing errors are treated as scalar displacements for statics loading cases. These scalar displacements can be subject to constraint during the optimization process. Path-length and pointing-error calculations supplement the other optimization and sensitivity capabilities of NASTRAN. The analysis and design functions were implemented as 'DMAP ALTERs' to the Design Optimization (SOL 200) Solution Sequence of MSC-NASTRAN, Version 67.5.

Strain, D. M.↗
NASA NTRS1989

Experimental evaluation of active-member control of precision structures

The results of closed loop experiments that use piezoelectric active-members to control the flexible motion of a precision truss structure are described. These experiments are directed toward the development of high-performance structural systems as part of the Control/Structure Interaction (CSI) program at JPL. The focus of CSI activity at JPL is to develop the technology necessary to accurately control both the shape and vibration levels in the precision structures from which proposed large space-based observatories will be built. Structural error budgets for these types of structures will likely be in the sub-micron regime; optical tolerances will be even tighter. In order to achieve system level stability and local positioning at this level, it is generally expected that some form of active control will be required.

Fanson, James↗
DOE OSTI2026

Multiresolution Quantum Chemistry: Nonlinear Response Properties at the Basis Set Limit

We benchmark the accuracy of Dunning correlation-consistent Gaussian basis sets for computing frequencydependent second-order hyperpolarizabilities relevant to second-harmonic generation (SHG), using multiresolution analysis (MRA) as a reference. Basis set errors are analyzed using a unit-sphere representation of the effective hyperpolarizability vector, enabling direct assessment of directional error structure. We introduce a relative RMS total error metric that integrates directional deviations over the unit sphere and complement it with signed projection errors that distinguish over- and underestimation. Unsupervised clustering based on these signed directional metrics reveals four distinct convergence behaviors across a set of 68 molecules. Unitsphere visualizations of representative systems show that basis set errors are often highly anisotropic and localized along specific bond directions, even when global error measures appear small. Doubly augmented basis sets consistently outperform singly augmented ones, and core-polarization functions are required for uniform convergence in second-row systems. Overall, this work demonstrates that directional analysis combined with clustering provides a robust framework for understanding basis set convergence in nonlinear optical response properties.

Basis sets↗
NASA NTRS2000

Non-Systematic Errors of Monthly Oceanic Rainfall Derived From TMI

A major objective of the Tropical Rainfall Measuring Mission (TRMM) is to produce a multi-year time series of monthly rainfall over 50 latitude by 50 longitude boxes with an uncertainty of 1 mm/day for low rain rates and 10% for high rain rates. Based on some simple assumptions about the error structure, we compute the non-systematic errors of monthly oceanic rainfall over the same space/time domain derived from data taken by the Special Sensor Microwave Imager (SSM/I) on board the Defense Meteorological Satellite Program (DMSP) satellites and TRMM Microwave Imager (TMI). The mean rain rates over a two-year period (1998-1999) are calculated to be 3.0, 2.85, 2.94 mm/day for SSM/I onboard the DMSP F-13, F-14 and TMI, respectively. Assuming that the non-systematic errors for each sensor are independent, the errors are calculated to be 22.2%, 22.4% and 19.7% for F-13, F-14 and for TMI, respectively. The non-systematic error for the TMI is smaller than that for either F-13 or F-14 SSM/I at the low rain rates but is comparable at rain rates higher than about 5 mm/day. The TRMM objective of 1 mm/day for non-systematic error is met by TMI for rain rates up to 5-6 mm/day. For higher rain rates, the nonsystematic error is in the 15% range. The goal of a 10% error for high rain rates may be realized by a combination of sensor measurements from multiple satellites, such as that advocated by the Global Precipitation Mission (GPM).

Chiu, Long S.↗
DOE OSTI2020

Exploring Hydrologic Model Process Connectivity at the Continental Scale Through an Information Theory Approach

Exploring water fluxes between hydrological model (HM) components is essential to assess and improve model realism. Many classical metrics for HM diagnosis rely solely on streamflow and hence provide limited insights into model performance across processes. This study applies an information theory measure known as “transfer entropy” (TE) to systematically quantify the transfer of information among major HM components. To test and demonstrate the benefits of TE, we use the Framework for Understanding Structural Errors (FUSE) model to mimic and compare four commonly used HM structures, VIC, PRMS, SACRAMENTO, and TOPMODEL, across 671 catchments spanning a variety of hydrologic regimes in the conterminous United States. We explore connections between HM components and catchment landscape characteristics (e.g., climate, topography, soil, and vegetation) and characterize their nonlinear associations using distance correlation and Spearman correlation coefficients. Our results indicate that while the information transferred from precipitation to runoff is similar across model structures (likely as a result of calibration), the information transferred among other components can vary significantly from a FUSE structure to another. We find that aridity, precipitation duration and frequency, snow fraction, mean elevation, forest area, and leaf area index are often significantly associated with TE between the main HM components. Here, we propose that the presence of meaningful nonlinear associations can be used to diagnose process representation in HMs. Our results highlight the necessity to enhance the conventional streamflow-only calibration approach for a more realistic representation of water dynamics in the models.

large-sample hydrology↗
NASA NTRS1987

Near Identifiability of Dynamical Systems

Concepts regarding approximate mathematical models treated rigorously. Paper presents new results in analysis of structural identifiability, equivalence, and near equivalence between mathematical models and physical processes they represent. Helps establish rigorous mathematical basis for concepts related to structural identifiability and equivalence revealing fundamental requirements, tacit assumptions, and sources of error. "Structural identifiability," as used by workers in this field, loosely translates as meaning ability to specify unique mathematical model and set of model parameters that accurately predict behavior of corresponding physical system.

Hadaegh, F. Y.↗
NASA NTRS1992

Active figure maintenance control using an optical truss laser metrology system for a space-based far-IR segmented telescope

A two-stage active control approach was developed addressing the figure control problem for a spaceborne FIR telescope, the Precision Segmented Reflectors Focus Moderate Mission Telescope (FMMT). The first active control stage aligns the optical segments based on images; attention is here given to the second stage, active figure maintenance control system, which maintains the alignment of the optical elements between initializations to hold the mirror figure steady while obtaining data and fixes translational and rotational changes of the optical segments induced by long-term thermal drifts of the support structure. Errors are expected to be 10-100 microns at the nodes of the primary backup structure over the course of an orbit. An rms performance of 0.8 microns of wavefront error can be expected during the maintenance function based on specified nominal sensor noises, actuator accuracies, and system environments. A performance of less than 0.3 microns rms can be expected, based on advanced components.

Lau, Kenneth↗