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DOE OSTI2025

Increasing the Scale of the Mass Spectrometry Query Language Compendium with Explainable AI

A significant bottleneck in metabolomics data interpretation is the effective use of domain knowledge to assign structural information based on fragmentation patterns. The mass spectrometry query language (MassQL) aims to make this process accessible and applicable across multiple analysis platforms. While advanced computational methods are capable of predicting compound structures from fragmentation data, AI/ML approaches often rely on complex, opaque criteria that are difficult to interpret or modify. As a result, their predictive patterns cannot be readily translated into human-readable rules, such as those used in MassQL. Here, in this study, we introduce ChemEcho, a machine learning embedding method that converts tandem mass spectrometry data into sparse feature vectors containing peak and neutral mass subformulae to enhance explainable AI/ML-based methods. An advantage of this approach is that decision trees trained using these feature vectors can be directly translated to MassQL. Using a battery of decision trees trained using ChemEcho embeddings to predict molecular attributes, we generated over 1500 MassQL queries for 765 molecular features and evaluated their precision and recall. From these queries, the 50 highest-performing queries were integrated into the MassQL compendium. This set of generated MassQL queries included environmentally and biologically relevant classes such as PFAS and molecules containing phosphate or sulfate substructures. To illustrate the impact these queries would have on a typical metabolomics experiment, these MassQL queries were applied to a public metabolomics data set─resulting in a marked increase in the structural information derived from tandem mass spectra. Access and reuse of these queries is expected to enhance structural annotation in untargeted experiments, leading to more specific claims and advancing many applications in metabolomics.

Harwood, Thomas V. [USDOE Joint Genome Institute (↗

NASA NTRS1984

Component specific modeling

Modern jet engine design imposes extremely high loadings and temperatures on hot section components. A series of interdisciplinary modeling and analysis techniques which were specialized to address three specific components (combustor burner linings, hollow air-cooled turbine blades, and air-cooled turbine vanes) were developed and verified. These techniques will incorporate data as well as theoretical methods from many diverse areas, including cycle and performance analysis, heat transfer analysis, linear and nonlinear stress analysis, and mission analysis. Building on the proven techniques already available in these fields, the new methods developed will be integrated to predict temperature, deformation, stress, and strain histories throughout a complete flight mission.

Roberts, M. L.↗

DOE OSTI2021

Methods—Analyzing Electrochemical Kinetic Parameters in Deep Eutectic Solvents Using an Extended Butler-Volmer Equation

Deep eutectic solvents (DESs) are promising electrolytes for electrochemical redox reactions, which can be used in redox flow batteries (RFBs). However, in some systems like the Fe 2+/3+ redox reaction in ethaline, traditional Tafel-based kinetic analysis generates unreasonable kinetic parameters (i.e., large anodic/cathodic charge transfer coefficients ( α a , α c ) along with low exchange current densities ( i 0 )). This hinders a comprehensive kinetic and kinetic mechanism study. Here, we perform a detailed investigation of the Tafel analysis using a series of synthetic rotating disk electrode (RDE) data. We find the Tafel analysis only works well when i 0 < 0.57 i lim (limiting current density) in our scenario and leads to abnormal kinetic values once i 0 exceeds this limiting value. Thus, we propose an extended Butler-Volmer (ex-BV) analysis based on modern non-linear fitting techniques to obtain the actual kinetic parameters for such systems. The results show that this method fits the RDE data closely and generates reliable α a , α c and i 0 values, demonstrating that it is a good replacement for traditional Tafel analysis for kinetic studies in high-viscosity electrolytes such as DES systems.

Electrochemistry↗

NASA NTRS1983

Three-dimensional compressible viscous analysis of mixer nozzles

An analysis-based design procedure for compound-mixer exhaust nozzles is presented and compared to test data. The design approach is based on two numerical solutions to the 3-D viscous compressible Navier-Stokes equations: an equation splitting technique used for the analysis of the core and bypass flow, and a parabolic marching scheme used in the analysis of the mixing duct. The selection of the analytical methods through test data comparisons and their coupling into an integrated design system are discussed. NASA test data is used to demonstrate the validity of the computations from the exhaust system rating station, upstream of the mixer lobe, to the nozzle throat. An estimate is made of the savings in development time and cost utilizing the new procedure.

Goyal, R. K.↗

NASA NTRS1994

Science with High Spatial Resolution Far-Infrared Data

The goal of this workshop was to discuss new science and techniques relevant to high spatial resolution processing of far-infrared data, with particular focus on high resolution processing of IRAS data. Users of the maximum correlation method, maximum entropy, and other resolution enhancement algorithms applicable to far-infrared data gathered at the Infrared Processing and Analysis Center (IPAC) for two days in June 1993 to compare techniques and discuss new results. During a special session on the third day, interested astronomers were introduced to IRAS HIRES processing, which is IPAC's implementation of the maximum correlation method to the IRAS data. Topics discussed during the workshop included: (1) image reconstruction; (2) random noise; (3) imagery; (4) interacting galaxies; (5) spiral galaxies; (6) galactic dust and elliptical galaxies; (7) star formation in Seyfert galaxies; (8) wavelet analysis; and (9) supernova remnants.

Terebey, Susan↗

DOE OSTI2022

Quantitative Performance Assessment of Proxy Apps and Parents (Report for ECP Proxy App Project Milestone ADCD-504-28)

The ECP Proxy Application Project has an annual milestone to assess the state of ECP proxy applications and their role in the overall ECP ecosystem. Our FY22 March/April milestone (ADCD- 504-28) proposed to: Assess the fidelity of proxy applications compared to their respective parents in terms of kernel and I/O behavior, and predictability. Similarity techniques will be applied for quantitative comparison of proxy/parent kernel behavior. MACSio evaluation will continue and support for OpenPMD backends will be explored. The execution time predictability of proxy apps with respect to their parents will be explored through a carefully designed scaling study and code comparisons. Note that in this FY, we also have quantitative assessment milestones that are due in September and are, therefore, not included in the description above or in this report. Another report on these deliverables will be generated and submitted upon completion of these milestones. To satisfy this milestone, the following specific tasks were completed: Study the ability of MACSio to represent I/O workloads of adaptive mesh codes. Re-define the performance counter groups for contemporary Intel and IBM platforms to better match specific hardware components and to better align across platforms (make cross-platform comparison more accurate). Perform cosine similarity study based on the new performance counter groups on the Intel and IBM P9 platforms. Perform detailed analysis of performance counter data to accurately average and align the data to maintain phases across all executions and develop methods to reduce the set of collected performance counters used in cosine similarity analysis. Apply a quantitative similarity comparison between proxy and parent CPU kernels. Perform scaling studies to understand the accuracy of predictability of the parent performance using its respective proxy application. This report presents highlights of these efforts.

97 MATHEMATICS AND COMPUTING↗

NASA NTRS1991

Adaptive filtering and maximum entropy spectra with application to changes in atmospheric angular momentum

The spectral resolution and statistical significance of a harmonic analysis obtained by low-order MEM can be improved by subjecting the data to an adaptive filter. This adaptive filter consists of projecting the data onto the leading temporal empirical orthogonal functions obtained from singular spectrum analysis (SSA). The combined SSA-MEM method is applied both to a synthetic time series and a time series of AAM data. The procedure is very effective when the background noise is white and less so when the background noise is red. The latter case obtains in the AAM data. Nevertheless, reliable evidence for intraseasonal and interannual oscillations in AAM is detected. The interannual periods include a quasi-biennial one and an LF one, of 5 years, both related to the El Nino/Southern Oscillation. In the intraseasonal band, separate oscillations of about 48.5 and 51 days are ascertained.

Penland, Cecile↗

DOE OSTI2024

Commissioning of the Mu2e tracker DAQ, planning for the Vertical Slice Test and pre-pattern recognition studies

The primary objective of the Mu2e experiment at Fermilab is to search for the neutrino-less coherent $\mu \rightarrow e$ conversion in the field of an aluminum nucleus ($\mu^- \text{Al} \rightarrow e^- \text{Al}$). The signature of this process is a monochromatic Conversion Electron (CE) with an energy of approximately 104.97 MeV \cite{bartoszek2015mu2e}. Within the Standard Model (SM), the branching ratio for this process, including neutrino masses and oscillation, is expected to be less than $\mathcal{O}(10^{-50})$. This value is far beyond current experimental capabilities. However, models of physics beyond the SM predict much higher relative rates, approaching an observable level. The SINDRUM II experiment set an upper limit on muon conversion at $7 \times 10^{-13}$ (90\% CL) on Au target \cite{SINDRUMII:2006dvw}, and the Mu2e collaboration aims to improve this limit by four orders of magnitude. Observing this process would provide a clear evidence of physics beyond the Standard Model. A brief discussion of the theoretical and experimental aspects is provided in Chapter \ref{intr}. Mu2e adopts a sophisticated experimental setup to achieve its goals, further described in Chapter \ref{mu2echapter}. The central part of the Mu2e detector is the tracker, that consists of 18 tracking stations. The tracker must provide excellent momentum resolution, approximately 1 MeV/c, to distinguish the monochromatic CE signal from the background. To minimize the energy losses, a straw tube tracker will be used \cite{bobbb}. Chapter \ref{chaptertrk} provides an overview of the straw tracker design and its working principles. This Thesis presents a comprehensive study of the Mu2e tracker, covering complementary aspects from initial commissioning to optimization and first steps of the calibration processes. My work at Fermilab has been focused on the complete Data Acquisition (DAQ) testing from both hardware and software perspectives. I was involved in the commissioning of the Mu2e DAQ system and the Vertical Slice Test (VST) of the tracker. The VST encompasses the entire testing chain, from the straws to the readout, and to processed data on disk. I was also focused on the offline analysis, especially on pre-pattern recognition studies, to explore the best methods for identifying $\delta$-electrons during the data taking. Chapter \ref{commissioning} details the commissioning of the tracker DAQ system, emphasizing the importance of understanding of the readout process before the data acquisition. This includes validating the readout logic and firmware through Monte Carlo simulations to confirm functionality and buffering, monitoring the quality of the data from the tracker preamplifiers and front-end electronics, and assessing overall DAQ performance to ensure reliability during future calibration and data-taking. Chapter \ref{planning} discusses the initial steps towards the tracker calibration. The ultimate goal is to perform a time calibration of the first assembled station of the tracker using cosmic muons, aiming for a longitudinal hit position resolution better than 4 cm. This involves determining the signal propagation times and channel-to-channel delays. I performed a Monte Carlo study to determine the impact of the station orientation on the quality of the calibration, in particular on the cosmic track reconstruction, focusing on potential biases that could arise. These studies provide essential insights into the operation, optimization, and calibration of the Mu2e tracker system. Given the high data volume expected during Mu2e operations, estimated at approximately 7 PBytes per year, optimizing memory usage and minimizing CPU consumption are critical. A significant challenge lies in effectively flagging $\delta$-electron hits, which are the primary source of hits in the tracker, without compromising the efficiency of CE hit detection and track reconstruction. A detailed study of pre-pattern recognition and a thorough comparison of two $\delta$-electron flagging algorithms is provided in Chapter \ref{delta}. In Chapter \ref{conclusions}, the findings are concisely summarized, offering a comprehensive synthesis of the research and emphasizing the key insights derived from this study.

43 PARTICLE ACCELERATORS↗

DOE OSTI2024

A Co-Registered In-Situ and Ex-Situ Dataset of Electrical, Acoustic, and CT Characteristics from Wire Arc Additive Manufacturing Process

Recent progress in sensing techniques and data analytics tools have significantly accelerated the development of Wire Arc Additive Manufacturing (WAAM) systems. This data centric approach emphasizes leveraging available data throughout the production process to optimize performance. Integration of extensive data analysis provides the opportunity to improve precision, reduce waste, and enhance the quality of produced parts. This method relies on AI/ML models and optimization techniques, which are developed using the data collected from various sources, including in-situ sensors, ex-situ imaging, and manufacturing process parameters. The quality and diversity of this data, along with the alignment between different data streams (achieved through spatiotemporal registration) are critical for the successful development of AI/ML and optimization models. In this work, we present a spatiotemporally registered dataset generated during the WAAM process of deposition of a rectangular block. The dataset includes the comprehensive description of deposition process, process parameters, in-situ collected welding characteristics, acoustic data, and X-Ray Computed Tomography analysis data for the build. Dataset A Co-Registered In-Situ and Ex-Situ Dataset of Electrical, Acoustic, and CT Characteristics from Wire Arc Additive Manufacturing Process has arisen under UT-Battelle, LLC’s Prime Contract No. DE-AC05-00OR22725 with the U.S. Department of Energy (DOE) to manage and operate the Oak Ridge National Laboratory. UT-Battelle, LLC will not assert any rights under United States law or under the Prime Contract it has in the dataset against any user of the dataset, including any copyrights or patent rights. UT-Battelle, LLC requests that attribution to the dataset is provided as academically appropriate.

42 ENGINEERING↗

NASA NTRS2012

Remote sensing analysis of forest disturbances

The present invention provides systems and methods to automatically analyze Landsat satellite data of forests. The present invention can easily be used to monitor any type of forest disturbance such as from selective logging, agriculture, cattle ranching, natural hazards (fire, wind events, storms), etc. The present invention provides a large-scale, high-resolution, automated remote sensing analysis of such disturbances.

Asner, Gregory P.↗

NASA NTRS2015

Remote Sensing Analysis of Forest Disturbances

Asner, Gregory P.↗

NASA NTRS2015

Spherical Coordinate Systems for Streamlining Suited Mobility Analysis

Introduction: When describing human motion, biomechanists generally report joint angles in terms of Euler angle rotation sequences. However, there are known limitations in using this method to describe complex motions such as the shoulder joint during a baseball pitch. Euler angle notation uses a series of three rotations about an axis where each rotation is dependent upon the preceding rotation. As such, the Euler angles need to be regarded as a set to get accurate angle information. Unfortunately, it is often difficult to visualize and understand these complex motion representations. It has been shown that using a spherical coordinate system allows Anthropometry and Biomechanics Facility (ABF) personnel to increase their ability to transmit important human mobility data to engineers, in a format that is readily understandable and directly translatable to their design efforts. Objectives: The goal of this project was to use innovative analysis and visualization techniques to aid in the examination and comprehension of complex motions. Methods: This project consisted of a series of small sub‐projects, meant to validate and verify a new method before it was implemented in the ABF's data analysis practices. A mechanical test rig was built and tracked in 3D using an optical motion capture system. Its position and orientation were reported in both Euler and spherical reference systems. In the second phase of the project, the ABF estimated the error inherent in a spherical coordinate system, and evaluated how this error would vary within the reference frame. This stage also involved expanding a kinematic model of the shoulder to include the rest of the joints of the body. The third stage of the project involved creating visualization methods to assist in interpreting motion in a spherical frame. These visualization methods will be incorporated in a tool to evaluate a database of suited mobility data, which is currently in development. Results: Initial results demonstrated that a spherical coordinate system is helpful in describing and visualizing the motion of a space suit. The system is particularly useful in describing the motion of the shoulder, where multiple degrees of freedom can lead to very complex motion paths.

Benson, Elizabeth↗

DOE OSTI2025

Web-based wide-area monitoring platform for ringdown and clustering analytics in power systems

This paper introduces an open-source research platform for monitoring the Mexican interconnected power grid, allowing real-time processing and information extraction of the grid’s dynamic condition. Moreover, the platform is a Python-based development that embeds different ringdown and clustering analytics tools. In the case of ringdown analysis, the modal information can be extracted using some of the most known algorithms, i.e., Prony analysis, eigensystem realization algorithm (ERA), and matrix pencil (MP). For clustering analysis, the coherent behaviour of generator and non-generator buses is provided by applying recent state-of-the-art techniques such as affinity propagation, K-means, hierarchical agglomerative clustering, and typicality data analysis. The results of up to 93 PMUs show that this open-source platform suits researchers’ and engineers’ power system dynamic analysis requirements.

Clustering↗

DOE OSTI2026

AFUE Analysis Software Tool

The Annual Fuel Utilization Efficiency (AFUE) analysis of residential and light commercial furnaces follows ANSI/ASHRAE Standard 103-2017 (i.e., Method of Testing for Annual Fuel Utilization Efficiency of Residential Central Furnaces and Boilers) . The analysis is a complex, comprehensive method based on furnace configuration and specific components equipped, requiring detailed furnace testing and measurement data. For this reason, an AFUE Analysis Tool using Microsoft Excel enabled with Visual Basic for Applications (VBA) was developed with a user-friendly interface and comprehensive coverage. The tool consists of three worksheets: unit and configuration selection, geometry and measurement data input, and AFUE plus key results. This tool can be used to estimate the AFUE of both condensing and noncondensing furnaces with single-stage, two-stage, and step-modulating functions. The tool was validated with experimental data from Oak Ridge National Laboratory’s natural gas furnace projects that are commercially available. The results indicate the tool is reasonably accurate in the evaluation of a new R&D modified furnace unit.

Gao, Zhiming [Oak Ridge National Laboratory (ORNL)↗

NASA NTRS1994

An inelastic analysis of a welded aluminum joint

Butt-weld joints are most commonly designed into pressure vessels which then become as reliable as the weakest increment in the weld chain. In practice, weld material properties are determined from tensile test specimen and provided to the stress analyst in the form of a stress versus strain diagram. Variations in properties through the thickness of the weld and along the width of the weld have been suspect but not explored because of inaccessibility and cost. The purpose of this study is to investigate analytical and computational methods used for analysis of welds. The weld specimens are analyzed using classical elastic and plastic theory to provide a basis for modeling the inelastic properties in a finite-element solution. The results of the analysis are compared to experimental data to determine the weld behavior and the accuracy of prediction methods. The weld considered in this study is a multiple-pass aluminum 2219-T87 butt weld with thickness of 1.40 in. The weld specimen is modeled using the finite-element code ABAQUS. The finite-element model is used to produce the stress-strain behavior in the elastic and plastic regimes and to determine Poisson's ratio in the plastic region. The value of Poisson's ratio in the plastic regime is then compared to experimental data. The results of the comparisons are used to explain multipass weld behavior and to make recommendations concerning the analysis and testing of welds.

Vaughan, R. E.↗

NASA NTRS2011

Link Analysis in the Mission Planning Lab

The legacy communications link analysis software currently used at Wallops Flight Facility involves processes that are different for command destruct, radar, and telemetry. There is a clear advantage to developing an easy-to-use tool that combines all the processes in one application. Link Analysis in the Mission Planning Lab (MPL) uses custom software and algorithms integrated with Analytical Graphics Inc. Satellite Toolkit (AGI STK). The MPL link analysis tool uses pre/post-mission data to conduct a dynamic link analysis between ground assets and the launch vehicle. Just as the legacy methods do, the MPL link analysis tool calculates signal strength and signal- to-noise according to the accepted processes for command destruct, radar, and telemetry assets. Graphs and other custom data are generated rapidly in formats for reports and presentations. STK is used for analysis as well as to depict plume angles and antenna gain patterns in 3D. The MPL has developed two interfaces with the STK software (see figure). The first interface is an HTML utility, which was developed in Visual Basic to enhance analysis for plume modeling and to offer a more user friendly, flexible tool. A graphical user interface (GUI) written in MATLAB (see figure upper right-hand corner) is also used to quickly depict link budget information for multiple ground assets. This new method yields a dramatic decrease in the time it takes to provide launch managers with the required link budgets to make critical pre-mission decisions. The software code used for these two custom utilities is a product of NASA's MPL.

McCarthy, Jessica A.↗

DOE OSTI2025

Benchmarking optimization methods for materials research: Gradient descent and Bayesian optimization for lithium-ion battery aging diagnostics

Accurate and efficient parameter estimation is essential for battery diagnostics and aging analysis. Here, in this study, we compare two optimization-based approaches—gradient descent and Bayesian optimization—for extracting parameters from differential voltage analysis in lithium-ion batteries. While these techniques are widely used, their relative strengths and limitations for this application are not well understood. The study evaluates the trade-offs between these methods in terms of result quality, computational cost, and reliability within this specific application. The diagnostic results from our battery data suggest adopting gradient descent as an initial method for rapid and efficient analysis, while employing more stable optimization techniques, such as Bayesian optimization, as a verification step to mitigate potential instability. Comparing the two methods provides information on algorithmic choice, while inspiring further discussions on selecting appropriate techniques for specific research tasks.

Zhao, Ziqing [Boston Univ., MA (United States)] (O↗

NASA NTRS1981

Methods for presentation and display of multivariate data

Methods for the presentation and display of multivariate data are discussed with emphasis placed on the multivariate analysis of variance problems and the Hotelling T(2) solution in the two-sample case. The methods utilize the concepts of stepwise discrimination analysis and the computation of partial correlation coefficients.

Myers, R. H.↗