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All sourcesNASA NTRSDOE OSTI
NASA NTRS1987

Robust statistical methods for automated outlier detection

The computational challenge of automating outlier, or blunder point, detection in radio metric data requires the use of nonstandard statistical methods because the outliers have a deleterious effect on standard least squares methods. The particular nonstandard methods most applicable to the task are the robust statistical techniques that have undergone intense development since the 1960s. These new methods are by design more resistant to the effects of outliers than standard methods. Because the topic may be unfamiliar, a brief introduction to the philosophy and methods of robust statistics is presented. Then the application of these methods to the automated outlier detection problem is detailed for some specific examples encountered in practice.

Jee, J. R.↗
DOE OSTI2021

Significant DBSCAN+: Statistically Robust Density-based Clustering

Cluster detection is important and widely used in a variety of applications, including public health, public safety, transportation, and so on. Given a collection of data points, we aim to detect density-connected spatial clusters with varying geometric shapes and densities, under the constraint that the clusters are statistically significant. The problem is challenging, because many societal applications and domain science studies have low tolerance for spurious results, and clusters may have arbitrary shapes and varying densities. As a classical topic in data mining and learning, a myriad of techniques have been developed to detect clusters with both varying shapes and densities (e.g., density-based, hierarchical, spectral, or deep clustering methods). However, the vast majority of these techniques do not consider statistical rigor and are susceptible to detecting spurious clusters formed as a result of natural randomness. On the other hand, scan statistic approaches explicitly control the rate of spurious results, but they typically assume a single “hotspot” of over-density and many rely on further assumptions such as a tessellated input space. To unite the strengths of both lines of work, we propose a statistically robust formulation of a multi-scale DBSCAN, namely Significant DBSCAN+, to identify significant clusters that are density connected. As we will show, incorporation of statistical rigor is a powerful mechanism that allows the new Significant DBSCAN+ to outperform state-of-the-art clustering techniques in various scenarios. We also propose computational enhancements to speed-up the proposed approach. Experiment results show that Significant DBSCAN+ can simultaneously improve the success rate of true cluster detection (e.g., 10–20% increases in absolute F1 scores) and substantially reduce the rate of spurious results (e.g., from thousands/hundreds of spurious detections to none or just a few across 100 datasets), and the acceleration methods can improve the efficiency for both clustered and non-clustered data.

Computer Science↗
DOE OSTI2022

Large Scale Study of Ligand–Protein Relative Binding Free Energy Calculations: Actionable Predictions from Statistically Robust Protocols

The accurate and reliable prediction of protein–ligand binding affinities can play a central role in the drug discovery process as well as in personalized medicine. Of considerable importance during lead optimization are the alchemical free energy methods that furnish an estimation of relative binding free energies (RBFE) of similar molecules. Recent advances in these methods have increased their speed, accuracy, and precision. This is evident from the increasing number of retrospective as well as prospective studies employing them. However, such methods still have limited applicability in real-world scenarios due to a number of important yet unresolved issues. Here, we report the findings from a large data set comprising over 500 ligand transformations spanning over 300 ligands binding to a diverse set of 14 different protein targets which furnish statistically robust results on the accuracy, precision, and reproducibility of RBFE calculations. We use ensemble-based methods which are the only way to provide reliable uncertainty quantification given that the underlying molecular dynamics is chaotic. These are implemented using TIES (Thermodynamic Integration with Enhanced Sampling). Results achieve chemical accuracy in all cases. Ensemble simulations also furnish information on the statistical distributions of the free energy calculations which exhibit non-normal behavior. We find that the “enhanced sampling” method known as replica exchange with solute tempering degrades RBFE predictions. We also report definitively on numerous associated alchemical factors including the choice of ligand charge method, flexibility in ligand structure, and the size of the alchemical region including the number of atoms involved in transforming one ligand into another. Our findings provide a key set of recommendations that should be adopted for the reliable application of RBFE methods.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2020

K-space algorithmic reconstruction (KAREN): a robust statistical methodology to separate Bragg and diffuse scattering

Diffuse scattering occurring in the Bragg diffraction pattern of a long-range-ordered structure represents local deviation from the governing regular lattice. However, interpreting the real-space structure from the diffraction pattern presents a significant challenge because of the dramatic difference in intensity between the Bragg and diffuse components of the total scattering function. In contrast to the sharp Bragg diffraction, the diffuse signal has generally been considered to be a weak expansive or continuous background signal. In this paper, using 1D and 2D models, it is demonstrated that diffuse scattering in fact consists of a complex array of high-frequency features that must not be averaged into a low-frequency background signal. To evaluate the actual diffuse scattering effectively, an algorithm has been developed that uses robust statistics and traditional signal processing techniques to identify Bragg peaks as signal outliers which can be removed from the overall scattering data and then replaced by statistically valid fill values. This method, described as a 'K-space algorithmic reconstruction' (KAREN), can identify Bragg reflections independent of prior knowledge of a system's unit cell. KAREN does not alter any data other than that in the immediate vicinity of the Bragg reflections, and reconstructs the diffuse component surrounding the Bragg peaks without introducing discontinuities which induce Fourier ripples or artifacts from underfilling `punched' voids. The KAREN algorithm for reconstructing diffuse scattering provides demonstrably better resolution than can be obtained from previously described punch-and-fill methods. The superior structural resolution obtained using the KAREN method is demonstrated by evaluating the complex ordered diffuse scattering observed from the neutron diffraction of a single plastic crystal of CBr 4 using pair distribution function analysis.

36 MATERIALS SCIENCE↗
DOE OSTI2020

A Robust Statistical Algorithm for Boundary Detection in Liquid Sprays

This work presents a statistical algorithm to detect phase boundaries in liquid sprays. Experimental data were obtained in a nonevaporating acetone spray at atmospheric conditions to minimize the refractive index gradients and associated beam steering. Mie scattering and diffuse background illumination (DBI) diagnostics are implemented to demonstrate the robustness of the approach. The analysis shows that the present algorithm yields similar results for the two different diagnostics, unlike existing threshold-based methodologies providing inconsistent results. The algorithm can be used to identify partial liquid boundaries between single-phase liquid and vapor boundaries. Thus, for each case, liquid boundaries were defined in terms of liquid probability of 100% or less than 100%. Sprays from two different injectors were analyzed to demonstrate the versatility of the methodology. Finally, a parametric study was conducted to demonstrate that motion blur can affect an accurate detection of the phase boundaries, and hence, the exposure time in the experiment must be sufficiently small.

42 ENGINEERING↗
DOE OSTI2022

A robust statistical analysis of the role of hydropower on the system electricity price and price volatility

Abstract Hydroelectric power (hydropower) is unique in that it can function as both a conventional source of electricity and as backup storage (pumped hydroelectric storage and large reservoir storage) for providing energy in times of high demand on the grid (S. Rehman, L M Al-Hadhrami, and M M Alam), (2015 Renewable and Sustainable Energy Reviews , 44 , 586–98). This study examines the impact of hydropower on system electricity price and price volatility in the region served by the New England Independent System Operator (ISONE) from 2014-2020 (ISONE, ISO New England Web Services API v1.1 .” https://webservices.iso-ne.com/docs/v1.1/ , 2021. Accessed: 2021-01-10). We perform a robust holistic analysis of the mean and quantile effects, as well as the marginal contributing effects of hydropower in the presence of solar and wind resources. First, the price data is adjusted for deterministic temporal trends, correcting for seasonal, weekend, and diurnal effects that may obscure actual representative trends in the data. Using multiple linear regression and quantile regression, we observe that hydropower contributes to a reduction in the system electricity price and price volatility. While hydropower has a weak impact on decreasing price and volatility at the mean, it has greater impact at extreme quantiles (>70th percentile). At these higher percentiles, we find that hydropower provides a stabilizing effect on price volatility in the presence of volatile resources such as wind. We conclude with a discussion of the observed relationship between hydropower and system electricity price and volatility.

13 HYDRO ENERGY↗
DOE OSTI2023

Robust Statistical Approach for Determination of Graphite Nitridation Using Bayesian Model Comparison

A better estimation of surface reaction efficiency of semiconductor-grade graphite with atomic nitrogen, as well as the calibration error are calculated using Bayesian updating based on experimental data. Compared with a conventional deterministic model, the stochastic model approach is a powerful tool in the sense that the model is capable of taking into account underlying error correlations among the data quantities. In this paper, we investigate four different stochastic models (called “stochastic system model classes” herein) corresponding to different descriptions of modeling and measurement error structures, given one deterministic physical model. These stochastic system model classes differ in the covariance matrix structure that is used in the uncertainty model to represent uncertainties associated with the physical model and experimental measurements. For each model class, Bayesian inference is used to estimate the posterior probabilities of the physical model parameters as well as of the stochastic model parameters. Model comparison and selection are then applied based on two measures including Bayesian evidence and Bayesian information criterion, as well as the deviance information criterion. Both measures suggest the stochastic model class, which considers that a correlation between errors in two data quantities among different data points is the most plausible. With the stochastic model class, the range of uncertainty in surface reaction efficiency is estimated to be about two orders of magnitude at [Formula: see text].

Engineering↗
DOE OSTI2025

A Multi-Sensor Approach for Measuring Bird and Bat Collisions with Offshore Wind Turbines (Final Technical Report)

Collision of birds and bats with wind turbines is a conservation concern for both land-based and offshore wind projects. The fatality rates of birds and bats at land-based turbines are well documented. The measurement strategies on land focus on finding carcasses following collision, estimating the number of carcasses missed through searcher efficiency, carcass persistence trials and carcass fall distributions, and modeling statistically robust fatality rates. Few technologies have been developed to monitor offshore bird and bat collisions, and many that have been developed focused on detecting collisions with large birds. The few studies that have attempted to document collisions at offshore turbines do not account for smaller bodied animals or for collisions that might be missed, which prevents the calculation of statistically robust fatality rates. The overall goal of this report, A Multi-Sensor Approach for Measuring Bird and Bat Collisions with Offshore Wind Turbines (Project), was to develop an effective multi-sensor system for quantifying bird and bat collision rates, specifically for offshore wind facilities. The Project goal and resulting automated collision detection system was achieved through two major technological advancements: 1) refining The Netherlands Organisation for Applied Scientific Research’s (TNO’s) existing WT-Bird® vibration sensing system, that had successfully detected large bird collisions during daytime, to allow for improved detection of smaller birds and bats during both daytime and nighttime hours and 2) improving image processing systems and developing and integrating machine learning algorithms to automatically detect and classify small and large bird and bat collisions with offshore turbines. This final technical report (FTR) summarizes Methods , Results , Conclusions , and Lessons Learned during each of the five Tasks identified for this research and development effort. This FTR includes summaries of the following: Task 1. Initial Engineering Tests to Improve WT-Bird® Task 2. Installation of WT‐Bird® on a Utility-scale Turbine at the National Wind Technology Center – National Renewable Energy Laboratory Task 3. Field Tests and Refinement of the Object Detection System Task 4. Validation of WT-Bird® on a Land-based Turbine Task 5. Preparation for the Implementation of WT-Bird® on an Offshore Turbine. This research and development effort documented successful improvement of the WT Bird® collision detection system to detect small birds and bats, and WT-Bird® is the first collision detection system to validate results compared to land-based post-construction monitoring. The collision trials provide estimates of missed targets that can be used to estimate fatality rates, a significant improvement relative to other offshore collision monitoring systems. Advances were made in developing an edge-processing solution to reduce data storage requirements, which is important if the system is deployed for long periods of time at offshore turbines. The improved WT-Bird® system also provides an important option for wind operators on land or offshore who need to document specific details about when collisions occur, particularly efforts to further research on bat impact minimization, or when standard fatality searches are impractical (e.g. offshore) or inadequate (e.g. challenging locations on land).

17 WIND ENERGY↗
DOE OSTI2025

Delving into the depths of NGC 3783 with XRISM II. Cross-calibration of X-ray instruments used in the large, multi-mission observational campaign

Context. Accurate X-ray spectroscopic measurements are fundamental for deriving basic physical parameters of the most abundant baryon components in the Universe. The plethora of X-ray observatories currently operational enables a panchromatic view of the high-energy emission of celestial sources. However, uncertainties in the energy-dependent calibration of the instrument transfer functions (e.g. the effective area, energy redistribution, or gain) can limit - and historically, did limit - the accuracy of X-ray spectroscopic measurements. Aims. We revised the status of the cross-calibration among the scientific payload on board four operation missions: Chandra, NuSTAR, XMM-Newton, and the recently launched XRISM. XRISM carries the micro-calorimeter Resolve, which yields the best energy resolution at energies ≥2 keV. For this purpose, we used the data from a 10-day-long observational campaign targeting the nearby active galactic nucleus NGC 3783, carried out in July 2024. Methods. We present a novel model-independent method for assessing the cross-calibration status that is based on a multi-node spline of the spectra with the highest-resolving power (XRISM/Resolve in our campaign). We also estimated the impact of the intrinsic variability of NGC 3783 on the cross-calibration status due to the different time coverages of participating observatories and performed an empirical reassessment of the Resolve throughput at low energies. Results. Based on this analysis, we derived a set of energy-dependent correction factors of the observed responses, enabling a statistically robust analysis of the whole spectral dataset. They will be employed in subsequent papers describing the astrophysical results of the campaign. Aims. We revised the status of the cross-calibration among the scientific payload on board four operation missions: Chandra, NuSTAR, XMM-Newton, and the recently launched XRISM. XRISM carries the micro-calorimeter Resolve, which yields the best energy resolution at energies ≥2 keV. For this purpose, we used the data from a 10-day-long observational campaign targeting the nearby active galactic nucleus NGC 3783, carried out in July 2024. Methods. We present a novel model-independent method for assessing the cross-calibration status that is based on a multi-node spline of the spectra with the highest-resolving power (XRISM/Resolve in our campaign). We also estimated the impact of the intrinsic variability of NGC 3783 on the cross-calibration status due to the different time coverages of participating observatories and performed an empirical reassessment of the Resolve throughput at low energies. Results. Based on this analysis, we derived a set of energy-dependent correction factors of the observed responses, enabling a statistically robust analysis of the whole spectral dataset. They will be employed in subsequent papers describing the astrophysical results of the campaign.

Active Galactic Nuclei, individual: NGC 3783↗
DOE OSTI2025

Creating Accurate Methane Emission Inventories through Data-Driven Airborne Survey Strategies

Because natural gas emits less carbon than other fossil fuels, it holds promise as a green energy transition fuel. However, the overall carbon footprint of natural gas is significantly elevated by methane emissions that occur during its production and transmission (Cusworth et al. 2022). Methane “super-emitters,” while comprising only about 1% of sites, are responsible for the majority of oil- and gas-sourced methane emissions, making their detection and mitigation critical in reducing the climate impact of natural gas and in meeting national and global sustainability goals (Sherwin et al. 2024). Yet, despite advancements in detection, significant uncertainties remain regarding the size, frequency, and duration distributions of methane emissions (e.g., Frankenberg et al. 2016, Cusworth et al. 2022, Chen, Sherwin et al. 2022, Conrad et al. 2023, Johnson et al. 2023, Sherwin et al. 2024) underscoring the need for comprehensive emissions inventories segmented by basin across the US. Airborne surveys are well-suited for collecting data to build these comprehensive, basin-level inventories because they allow for extensive spatial coverage, and have the spatial resolution, and the sensitivity to pinpoint individual methane sources. As remote sensing technologies enable rapid basin-scale surveys, it is imperative to establish scientifically and statistically robust standards to generate reliable and actionable emissions inventories. Recent work has shown that differences in airborne sampling strategies, detection technologies, and analysis can lead to large differences between survey conclusions if not correctly accounted for (Chen et al. 2024). This elevates the importance of incorporating proper sampling and analysis techniques when designing a methane emissions monitoring campaign to produce accurate results and facilitate cross-study comparisons. In this paper, we describe a survey strategy designed using the latest conclusions from the literature to align results from different aerial surveys. We identify several sampling and analysis principles, including large sample sizes, balanced sampling across oil and gas production, careful survey area definition, and a unified protocol for analysis, to be vital to producing an unbiased estimate of basin-scale emissions. We present results from a Department of Energy-funded project that deployed this survey strategy in two understudied oil and gas- producing regions in the United States: the Haynesville Basin in Texas and Louisiana, and the Woodford Shale in the Anadarko Basin in Oklahoma.

03 NATURAL GAS↗
DOE OSTI2020

Understanding Hailstone Temporal Variability and Contributing Factors over the U.S. Southern Great Plains

Abstract Hailstones are a natural hazard that pose a significant threat to property and are responsible for significant economic losses each year in the United States. Detailed understanding of their characteristics is essential to mitigate their impact. Identifying the dynamic and physical factors contributing to hail formation and hailstone sizes is of great importance to weather and climate prediction and policymakers. In this study, we have analyzed the temporal and spatial variabilities of severe hail occurrences over the U.S. southern Great Plains (SGP) states from 2004 to 2016 using two hail datasets: hail reports from the Storm Prediction Center and the newly developed radar-retrieved maximum expected size of hail (MESH). It is found that severe and significant severe hail occurrences have a considerable year-to-year temporal variability in the SGP region. The interannual variabilities have a strong correspondence with sea surface temperature anomalies over the northern Gulf of Mexico and there is no outlier. The year 2016 is identified as an outlier for the correlations with both El Niño–Southern Oscillation (ENSO) and aerosol loading. The correlations with ENSO and aerosol loading are not statistically robust to inclusion of the outlier 2016. Statistical analysis without the outlier 2016 shows that 1) aerosols that may be mainly from northern Mexico have the largest correlation with hail interannual variability among the three factors and 2) meteorological covariation does not significantly contribute to the high correlation. These analyses warrant further investigations of aerosol impacts on hail occurrence.

54 ENVIRONMENTAL SCIENCES↗
NASA NTRS2013

Coherent Uncertainty Analysis of Aerosol Measurements from Multiple Satellite Sensors

Aerosol retrievals from multiple spaceborne sensors, including MODIS (on Terra and Aqua), MISR, OMI, POLDER, CALIOP, and SeaWiFS altogether, a total of 11 different aerosol products were comparatively analyzed using data collocated with ground-based aerosol observations from the Aerosol Robotic Network (AERONET) stations within the Multi-sensor Aerosol Products Sampling System (MAPSS, http://giovanni.gsfc.nasa.gov/mapss/ and http://giovanni.gsfc.nasa.gov/aerostat/). The analysis was performed by comparing quality-screened satellite aerosol optical depth or thickness (AOD or AOT) retrievals during 2006-2010 to available collocated AERONET measurements globally, regionally, and seasonally, and deriving a number of statistical measures of accuracy. We used a robust statistical approach to detect and remove possible outliers in the collocated data that can bias the results of the analysis. Overall, the proportion of outliers in each of the quality-screened AOD products was within 12%. Squared correlation coefficient (R2) values of the satellite AOD retrievals relative to AERONET exceeded 0.6, with R2 for most of the products exceeding 0.7 over land and 0.8 over ocean. Root mean square error (RMSE) values for most of the AOD products were within 0.15 over land and 0.09 over ocean. We have been able to generate global maps showing regions where the different products present advantages over the others, as well as the relative performance of each product over different landcover types. It was observed that while MODIS, MISR, and SeaWiFS provide accurate retrievals over most of the landcover types, multi-angle capabilities make MISR the only sensor to retrieve reliable AOD over barren and snow / ice surfaces. Likewise, active sensing enables CALIOP to retrieve aerosol properties over bright-surface shrublands more accurately than the other sensors, while POLDER, which is the only one of the sensors capable of measuring polarized aerosols, outperforms other sensors in certain smoke-dominated regions, including broadleaf evergreens in Brazil and South-East Asia.

remote sensing↗
NASA NTRS1999

Statistical Perspectives on Stratospheric Transport

Long-lived tropospheric source gases, such as nitrous oxide, enter the stratosphere through the tropical tropopause, are transported throughout the stratosphere by the Brewer-Dobson circulation, and are photochemically destroyed in the upper stratosphere. These chemical constituents, or "tracers" can be used to track mixing and transport by the stratospheric winds. Much of our understanding about the stratospheric circulation is based on large scale gradients and other spatial features in tracer fields constructed from satellite measurements. The point of view presented in this paper is different, but complementary, in that transport is described in terms of tracer probability distribution functions (PDFs). The PDF is computed from the measurements, and is proportional to the area occupied by tracer values in a given range. The flavor of this paper is tutorial, and the ideas are illustrated with several examples of transport-related phenomena, annotated with remarks that summarize the main point or suggest new directions. One example shows how the multimodal shape of the PDF gives information about the different branches of the circulation. Another example shows how the statistics of fluctuations from the most probable tracer value give insight into mixing between different regions of the atmosphere. Also included is an analysis of the time-dependence of the PDF during the onset and decline of the winter circulation, and a study of how "bursts" in the circulation are reflected in transient periods of rapid evolution of the PDF. The dependence of the statistics on location and time are also shown to be important for practical problems related to statistical robustness and satellite sampling. The examples illustrate how physically-based statistical analysis can shed some light on aspects of stratospheric transport that may not be obvious or quantifiable with other types of analyses. An important motivation for the work presented here is the need for synthesis of the large and growing database of observations of the atmosphere and the vast quantities of output generated by atmospheric models.

Sparling, L. C.↗
NASA NTRS2002

Statistical Analysis of CFD Solutions from the Drag Prediction Workshop

A simple, graphical framework is presented for robust statistical evaluation of results obtained from N-Version testing of a series of RANS CFD codes. The solutions were obtained by a variety of code developers and users for the June 2001 Drag Prediction Workshop sponsored by the AIAA Applied Aerodynamics Technical Committee. The aerodynamic configuration used for the computational tests is the DLR-F4 wing-body combination previously tested in several European wind tunnels and for which a previous N-Version test had been conducted. The statistical framework is used to evaluate code results for (1) a single cruise design point, (2) drag polars and (3) drag rise. The paper concludes with a discussion of the meaning of the results, especially with respect to predictability, Validation, and reporting of solutions.

Hemsch, Michael J.↗
DOE OSTI2021

Characterizing the magnetic fields of nearby molecular clouds using submillimeter polarization observations

Of all the factors that influence star formation, magnetic fields are perhaps the least well understood. The goal of this paper is to characterize the 3D magnetic field properties of nearby molecular clouds through various methods of statistically analysing maps of polarized dust emission. Our study focuses on nine clouds, with data taken from the Planck Sky Survey as well as data from the Balloon-borne Large Aperture Submillimeter Telescope for Polarimetry observations of Vela C. We compare the distributions of polarization fraction (p), dispersion in polarization angles ($\mathcal {S}$), and hydrogen column density (N H ) for each of our targeted clouds. To broaden the scope of our analysis, we compare the distributions of our clouds’ polarization observables with measurements from synthetic polarization maps generated from numerical simulations. We also use the distribution of polarization fraction measurements to estimate the inclination angle of each cloud’s cloud-scale magnetic field. We obtain a range of inclination angles associated with our clouds, varying from 16° to 69°. We establish inverse correlations between p and both $\mathcal {S}$ and NH in almost every cloud, but we are unable to establish a statistically robust $\mathcal {S}$ versus NH trend. By comparing the results of these different statistical analysis techniques, we are able to propose a more comprehensive view of each cloud’s 3D magnetic field properties. These detailed cloud analyses will be useful in the continued studies of cloud-scale magnetic fields and the ways in which they affect star formation within these molecular clouds.

79 ASTRONOMY AND ASTROPHYSICS↗