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DOE OSTI2024

An R Shiny graphical user interface for analyzing, visualizing, and interpreting high precision mass spectrometric data

There is currently a lack of software that meets the needs for the analysis of raw data produced by modern isotope ratio mass spectrometers for both R&D and routine use at SRNL and other US national labs • Needs to accommodate multiple isotope systems, instruments, and manufacturers • Include modern statistical methods and handling/visualization of uncertainty • Flexible software with transparent (no “black box”) and reproducible methods • This project is inspired by existing discipline-specific data analysis software (e.g., Tripoli1 , ET_Redux2 , IsoplotR3) used in the geochemical community • Our goal is to build an open source data analysis software package that focuses on flexibility, transparency, and reproducibility

Labone, Elizabeth↗

DOE OSTI2025

An R shiny graphical user interface for highprecision mass spectrometric data analysis

• There is currently a lack of software that meets the needs for the analysis of raw data produced by modern isotope ratio mass spectrometers for both R&D and routine use at SRNL and other US national labs • Needs to accommodate multiple isotope systems, instruments, and manufacturers • Include modern statistical methods and handling/visualization of uncertainty • Flexible software with transparent (no “black box”) and reproducible methods • This project is inspired by existing discipline-specific data analysis software (e.g., Tripoli1 , ET_Redux2, IsoplotR3) used in the geochemical community • Our goal is to build an open source data analysis software package that focuses on flexibility, transparency, and reproducibility

LABONE, ELIZABETH↗

NASA NTRS1971

Statistical analysis of the modal properties of large structural systems.

A theory is developed to predict eigenvalue and eigenvector uncertainty in large dynamic models. The uncertainty is based on physical property uncertainty and should not be confused with numerical roundoff, although the method can be extended to include the latter. The theory, when implemented on a computer, is used to analyze the uncertainties in frequencies and mode shapes based on uncertainties in mass, stiffness, modulus of elasticity, etc. The method incorporates a linear statistical model which is quite adequate for handling property uncertainties of 10% or more. The model is not limited to small systems but uses certain statistical assumptions as well as selective matrix manipulations to keep the size of all matrix operations to within the number of degrees of freedom of the system. Examples are given for two longitudinal vibration problems, and the results are supported by a Monte Carlo analysis.

Collins, J. D.↗

NASA NTRS1991

The spectral relationships between NEA and the meteorites: An overview using principal components analysis

One of the primary reservoirs for meteorites is probably the planet-crossing Aten, Apollo, and Amor asteroids. Comparing the spectral characteristics of these two populations with each other and with the spectra of the main belt asteroids would provide insight into the dynamical processes that deliver meteorites to Earth. One method for obtaining an overview of general relationships in a large spectral data set is the statistical technique of principal components analysis. This technique quantifies general spectral similarities and reprojects the data in a plot of major axes of variation where distance is a measure of relative similarity. A major caveat should be kept in mind, however, spectra are sensitive to particle size and viewing geometry effects, and near Earth asteroids (NEA's) are probably significantly different from main belt asteroids in both these factors. The analysis was restricted to the spectral range of ECAS filters and included 116 meteorite spectra from the Gaffey (1976) survey and 417 asteroids from the Zellner et. al. (1985) survey of which 13 are planet-crossers. Although thirteen asteroids are not much of a sample on which to base conclusions, a few inferences can be drawn from this exercise. First, the NEA spectral characteristics are, on average, more consistent with the spectra of meteorites than are the main belt asteroids. Second, the S-type NEA's tend to be spectrally more similar to the ordinary chondrite meteorites than the main belt S-types. This suggests that the planet-crossing S-types do not represent the spectral range of the main belt S-type population and that the planet-crossing S-types are on average more like the ordinary chondrites than the main belt S-types. Third, the only direct asteroidal ordinary chondrite analog, the Q-type asteroid, 1862 Apollo, plots well within the field of the ordinary chondrite meteorites and represents the most common meteorite fall type. Finally, it is interesting that the planet-crossing asteroids occupy similar PCA space with the general trend of the meteorites while most of the main belt objects are offset from the meteorites in statistical space.

Britt, D. T.↗

NASA NTRS2014

NASA Bioculture System: From Experiment Definition to Flight Payload

Starting in 2015, the NASA Bioculture System will be available to the science community to conduct cell biology and microbiology experiments on ISS. The Bioculture System carries ten environmentally independent Cassettes, which house the experiments. The closed loop fluids flow path subsystem in each Cassette provides a perfusion-based method for maintain specimen cultures in a shear-free environment by using a biochamber based on porous hollow fiber bioreactor technology. Each Cassette contains an incubator and separate insulated refrigerator compartment for storage of media, samples, nutrients and additives. The hardware is capable of fully automated or manual specimen culturing and processing, including in-flight experiment initiation, sampling and fixation, up to BSL-2 specimen culturing, and the ability to up to 10 independent cultures in parallel for statistical analysis. The incubation and culturing of specimens in the Bioculture System is a departure from standard laboratory culturing methods. Therefore, it is critical that the PI has an understanding the pre-flight test required for successfully using the Bioculture System to conduct an on-orbit experiment. Overall, the PI will conduct a series of ground tests to define flight experiment and on-orbit implementation requirements, verify biocompatibility, and determine base bioreactor conditions. The ground test processes for the utilization of the Bioculture System, from experiment selection to flight, will be reviewed. Also, pre-flight test schedules and use of COTS ground test equipment (CellMax and FiberCell systems) and the Bioculture System will be discussed.

Bioculture System↗

DOE OSTI2024

Probabilistic neural networks for improved analyses with phenomenological R -matrix

Here we present a method for measurement analyses based on probabilistic deep neural networks that provide several advantages over conventional analyses with phenomenological models. These include predicting physical quantities directly from data, the rapid generation of statistically robust uncertainties, and the ability to bypass some parameters that may induce ambiguities and complications in data analysis. As deep learning methods make predictions through “black boxes,” the uncertainty quantification is typically challenging. We use a probabilistic framework that provides thorough uncertainty quantification and is straightforward to follow in practice. With the network architecture based on the Transformer, we demonstrate the current method for predicting nuclear resonance parameters from scattering data using the phenomenological R-matrix model.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗

NASA NTRS2014

Results of Propellant Mixing Variable Study Using Precise Pressure-Based Burn Rate Calculations

A designed experiment was conducted in which three mix processing variables (pre-curative addition mix temperature, pre-curative addition mixing time, and mixer speed) were varied to estimate their effects on within-mix propellant burn rate variability. The chosen discriminator for the experiment was the 2-inch diameter by 4-inch long (2x4) Center-Perforated (CP) ballistic evaluation motor. Motor nozzle throat diameters were sized to produce a common targeted chamber pressure. Initial data analysis did not show a statistically significant effect. Because propellant burn rate must be directly related to chamber pressure, a method was developed that showed statistically significant effects on chamber pressure (either maximum or average) by adjustments to the process settings. Burn rates were calculated from chamber pressures and these were then normalized to a common pressure for comparative purposes. The pressure-based method of burn rate determination showed significant reduction in error when compared to results obtained from the Brooks' modification of the propellant web-bisector burn rate determination method. Analysis of effects using burn rates calculated by the pressure-based method showed a significant correlation of within-mix burn rate dispersion to mixing duration and the quadratic of mixing duration. The findings were confirmed in a series of mixes that examined the effects of mixing time on burn rate variation, which yielded the same results.

Stefanski, Philip L.↗

DOE OSTI2024

FREDA: A Web Application for the Processing, Analysis, and Visualization of Fourier‐Transform Mass Spectrometry Data

The high-resolution measurement capability of Fourier-transform mass spectrometry (FT-MS) has made it a necessity for exploring the molecular composition of complex organic mixtures, like soil, plant, aquatic, and petroleum samples. This demand has driven a need for informatics tools to explore and analyze FT-MS data in a robust and reproducible manner. FREDA is an interactive web application developed to enable spectrometrists to format, process, and explore their FT-MS data without the need for statistical programming expertise. FREDA was built to explore outputs from a molecular identification tool, like CoreMS, and provide a suite of methods to filter data, compute chemical properties of peaks, statistically compare samples and groups of samples, conduct exploratory data analysis, and download the results with a report detailing all steps conducted. To demonstrate the utility of FREDA, an example analysis was conducted using FT-MS data from a soil microbiology study of samples collected in two different soil depths at the Sphagnum bog forest north of Grand Rapids, Minnesota. Differences between the two depths are observed using Kendrick, Gibbs free energy, and van Krevelen plots. G-tests are used to quantify a significant difference between the groups. All analyses and plotting are conducted using only the FREDA application. FREDA is an open-source and readily available web application that allows users to explore and make statistically valid conclusions about their FT-MS data. The application is available online (https://map.emsl.pnnl.gov/app/freda) with a tutorial web series (https://youtu.be/k5HLE2kNSBY?si=yB6sGoyvzxrFf5MP) and freely accessible code on Github (https://github.com/EMSL-Computing/FREDA).

47 OTHER INSTRUMENTATION↗

DOE OSTI2024

Molecular Dynamics Simulation of Complex Reactivity with the Rapid Approach for Proton Transport and Other Reactions (RAPTOR) Software Package

Simulating chemically reactive phenomena such as proton transport on nanosecond to microsecond and beyond time scales is a challenging task. Ab initio methods are unable to currently access these time scales routinely, and traditional molecular dynamics methods feature fixed bonding arrangements that cannot account for changes in the system’s bonding topology. The Multiscale Reactive Molecular Dynamics (MS-RMD) method, as implemented in the Rapid Approach for Proton Transport and Other Reactions (RAPTOR) software package for the LAMMPS molecular dynamics code, offers a method to routinely sample longer time scale reactive simulation data with statistical precision. RAPTOR may also be interfaced with enhanced sampling methods to drive simulations toward the analysis of reactive rare events, and a number of collective variables (CVs) have been developed to facilitate this. Key advances to this methodology, including GPU acceleration efforts and novel CVs to model water wire formation are reviewed, along with recent applications of the method which demonstrate its versatility and robustness.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2026

Determination of proton PDF uncertainties with Markov chain Monte Carlo

We present an analysis of parton distribution functions (PDFs) of the proton using Markov chain Monte Carlo (MCMC) methods. The MCMC approach naturally implements Bayes’ theorem and, thus, provides a means to directly sample the underlying probability distribution—in this case, the probability distribution of the PDF parameters. This allows for a straightforward propagation of the resulting uncertainties into any PDF-dependent observable, preserving their simple probabilistic interpretation. In our analysis we include a broad set of deep inelastic scattering data from HERA, BCDMS and NMC experiments along with the Drell-Yan, 𝑊 and 𝑍 boson data from LHC and Tevatron experiments, which combined with theoretical calculations at next-to-next-to-leading order in QCD allow for realistic determination of PDFs. The main focus of this analysis is to explore alternative methods for PDF uncertainty estimation that are more firmly grounded in statistical principles. We show that the flexibility of the Bayes framework, allowing one, e.g., to account for non-Gaussianity or inconsistencies of datasets, is crucial to extract realistic uncertainties when such assumptions are not fulfilled. We also demonstrate that MCMC allows one to determine the Δ⁢𝜒 2 value corresponding to a given confidence level in the sample, which can, in turn, be used as a statistically well-founded tolerance criterion used in the Hessian method, thus addressing one of its main long-standing drawbacks.

Risse, Peter Clemens [Universität Münster (Germany↗

NASA NTRS1983

A function space approach to state and model error estimation for elliptic systems

An approach is advanced for the concurrent estimation of the state and of the model errors of a system described by elliptic equations. The estimates are obtained by a deterministic least-squares approach that seeks to minimize a quadratic functional of the model errors, or equivalently, to find the vector of smallest norm subject to linear constraints in a suitably defined function space. The minimum norm solution can be obtained by solving either a Fredholm integral equation of the second kind for the case with continuously distributed data or a related matrix equation for the problem with discretely located measurements. Solution of either one of these equations is obtained in a batch-processing mode in which all of the data is processed simultaneously or, in certain restricted geometries, in a spatially scanning mode in which the data is processed recursively. After the methods for computation of the optimal estimates are developed, an analysis of the second-order statistics of the estimates and of the corresponding estimation error is conducted. Based on this analysis, explicit expressions for the mean-square estimation error associated with both the state and model error estimates are then developed.

Rodriguez, G.↗

NASA NTRS1984

Verification of the accuracy of GEM-L2 in response to criticism by Lambeck and Coleman

The objective was to evaluate the accuracy of the Goddard Earth Model (GEM)-L2 and its improvement in estimating Lageos orbits in order to provide better baselines for plate tectonics, improved polar motion and Earth rotation. Analyses and comparisons with other models are made to verify accuracy in contrast to the Lambeck and Coleman result which denied the authors' accuracy estimates. The analysis presented completely verifies the accuracy of the GEM-L2 model and disproves the statistical methods of Lambeck and Coleman rejecting the accuracy of GEM-L2 as published in their report. The baselines derived from Lageos with GEM-L2 were estimated to have a 2 cm uncertainty due to the errors in the GEM-L2 gravity model which is supported by the results given. The calibration tests indicate that the errors in GEM-L2 should be reduced by about 30 percent which is in the opposite direction to the result obtained by Lambeck and Coleman.

Lerch, F. J.↗

NASA NTRS1983

Image processing in remote sensing data analysis - The state of the art

Image analysis techniques applicable to remote sensing data and covering image models, feature detection, segmentation and classification, texture analysis, and matching are studied. Model types for characterizing images examined include random-field, mosaic, and facet models. Edge and corner detection as well as global extraction of linear features are discussed. Pixel clustering and classification are covered in addition to the regional approach to segmentation. Autocorrelation, second-order gray level probability density, and the use of primitive element statistics are discussed in relation to texture analysis. Finally, reducing the cost of (sub)imaging matching methods (e.g., pixelwise comparison of gray levels and normalized cross-correlation between two images) as well as improving match sharpness is considered.

Rosenfeld, A.↗

NASA NTRS1983

A function space approach to state and model error estimation for elliptic systems

An approach is advanced for the concurrent estimation of the state and of the model errors of a system described by elliptic equations. The estimates are obtained by a deterministic least-squares approach that seeks to minimize a quadratic functional of the model errors, or equivalently, to find the vector of smallest norm subject to linear constraints in a suitably defined function space. The minimum norm solution can be obtained by solving either a Fredholm integral equation of the second kind for the case with continuously distributed data or a related matrix equation for the problem with discretely located measurements. Solution of either one of these equations is obtained in a batch-processing mode in which all of the data is processed simultaneously or, in certain restricted geometries, in a spatially scanning mode in which the data is processed recursively. After the methods for computation of the optimal esimates are developed, an analysis of the second-order statistics of the estimates and of the corresponding estimation error is conducted. Based on this analysis, explicit expressions for the mean-square estimation error associated with both the state and model error estimates are then developed. While this paper focuses on theoretical developments, applications arising in the area of large structure static shape determination are contained in a closely related paper (Rodriguez and Scheid, 1982).

Rodriguez, G.↗

NASA NTRS1987

An overview of the mathematical and statistical analysis component of RICIS

Mathematical and statistical analysis components of RICIS (Research Institute for Computing and Information Systems) can be used in the following problem areas: (1) quantification and measurement of software reliability; (2) assessment of changes in software reliability over time (reliability growth); (3) analysis of software-failure data; and (4) decision logic for whether to continue or stop testing software. Other areas of interest to NASA/JSC where mathematical and statistical analysis can be successfully employed include: math modeling of physical systems, simulation, statistical data reduction, evaluation methods, optimization, algorithm development, and mathematical methods in signal processing.

Hallum, Cecil R.↗

NASA NTRS1997

Automated navigation assessment for earth survey sensors using island targets

An automated method has been developed for performing navigation assessment on satellite-based Earth sensor data. The method utilizes islands as targets which can be readily located in the sensor data and identified with reference locations. The essential elements are an algorithm for classifying the sensor data according to source, a reference catalog of island locations, and a robust pattern-matching algorithm for island identification. The algorithms were developed and tested for the Sea-viewing Wide Field-of-view Sensor (SeaWiFS), an ocean color sensor. This method will allow navigation error statistics to be automatically generated for large numbers of points, supporting analysis over large spatial and temporal ranges.

Patt, Frederick S.↗

NASA NTRS1997

An Automated Method for Navigation Assessment for Earth Survey Sensors Using Island Targets

An automated method has been developed for performing navigation assessment on satellite-based Earth sensor data. The method utilizes islands as targets which can be readily located in the sensor data and identified with reference locations. The essential elements are an algorithm for classifying the sensor data according to source, a reference catalogue of island locations, and a robust pattern-matching algorithm for island identification. The algorithms were developed and tested for the Sea-viewing Wide Field-of-view Sensor (SeaWiFS), an ocean colour sensor. This method will allow navigation error statistics to be automatically generated for large numbers of points, supporting analysis over large spatial and temporal ranges.

Patt, F. S.↗

NASA NTRS2012

Space Launch System Complex Decision-Making Process

The Space Shuttle program has ended and elements of the Constellation Program have either been cancelled or transitioned to new NASA exploration endeavors. The National Aeronautics and Space Administration (NASA) has worked diligently to select an optimum configuration for the Space Launch System (SLS), a heavy lift vehicle that will provide the foundation for future beyond low earth orbit (LEO) large-scale missions for the next several decades. From Fall 2010 until Spring 2011, an SLS decision-making framework was formulated, tested, fully documented, and applied to multiple SLS vehicle concepts at NASA from previous exploration architecture studies. This was a multistep process that involved performing figure of merit (FOM)-based assessments, creating Pass/Fail gates based on draft threshold requirements, performing a margin-based assessment with supporting statistical analyses, and performing sensitivity analysis on each. This paper focuses on the various steps and methods of this process (rather than specific data) that allowed for competing concepts to be compared across a variety of launch vehicle metrics in support of the successful completion of the SLS Mission Concept Review (MCR) milestone.

Lyles, Garry↗