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Multivariate statistical analysis software technologies for astrophysical research involving large data bases

The existing and forthcoming data bases from NASA missions contain an abundance of information whose complexity cannot be efficiently tapped with simple statistical techniques. Powerful multivariate statistical methods already exist which can be used to harness much of the richness of these data. Automatic classification techniques have been developed to solve the problem of identifying known types of objects in multiparameter data sets, in addition to leading to the discovery of new physical phenomena and classes of objects. We propose an exploratory study and integration of promising techniques in the development of a general and modular classification/analysis system for very large data bases, which would enhance and optimize data management and the use of human research resource.

Djorgovski, George↗

GLBRC Soil Yearlong Incubation 13C-SIP-Lipidomics

Data package for Lipids represent a dynamic, yet stable pool of microbially-derived soil carbon This data is published under a CC0 license. The authors encourage data reuse and request attribution by referencing the below citations for the data packages and associated manuscript. Please cite as: Rempfert KR, Bell SL, Kasanke CP, Kyle JE, Hofmockel KS. 2025. GLBRC Soil Yearlong Incubation 13C-SIP-Lipidomics. [Data Set] PNNL DataHub. doi: Rempfert KR, Bell SL, Kasanke CP, Kyle JE, Hofmockel KS. 2025. MSV000097435: GLBRC soil yearlong incubation 13C-SIP-Lipidomics [Data Set] MassIVE. doi:10.25345/C57659T3K Rempfert KR, Bell SL, Kasanke CP, Kyle JE, Hofmockel KS. 2025. Lipids represent a dynamic, yet stable pool of microbially-derived soil carbon. In Prep This data package consists of compound-specific 13C SIP-lipidomics data from a yearlong tracer incubation experiment designed to investigate microbial lipid persistence in switchgrass bioenergy crop soils. In order to explore how lipid structure may modulate the persistence of C in soil lipids, we leveraged soils from two sites (Michigan - sandy texture, Wisconsin - silty texture) operated by the U.S. Department of Energy-funded Great Lakes Bioenergy Research Center (GLBRC). These sites had comparable climates, identical management practices, but contrasting soil textures, allowing us to assess the variability of lipid accrual or degradation in soils as well as provide insight regarding the degree to which edaphic properties may regulate the retention of soil lipids. Untargeted lipidomics analyses were performed to identify 13C-labeled lipids in the soil microbiome after long-term incubation. Soils were supplemented with 100 micrograms glucose per gram dry soil (99 atom % 13C or natural abundance for paired control) and incubated; samples were collected two months and one year after glucose addition. Lipid extracts (MPLEx) were analyzed by LC-MS/MS and identified using LIQUID. Calculation of isotopic enrichment of lipids was performed by targeted approach using TarMet to quantify lipid isotopologues and IsoCorrectoR to correct for natural abundance isotopes. Contents: Data package contents reported here are the first version and contain downstream analysis files for the raw LC-MS mass spectrometry files (.mzXML) deposited at the MassIVE database repository under accession MSV000097435 (80 experimental runs; 5.85 GB) | MassIVE DOI: 10.25345/C57659T3K. Support files include the additional data download 'Read Me' file containing data descriptor information. Reported data download contents are structured for compliance with project data sharing guidelines, community standards initiatives, and sponsor stakeholder policies supporting FAIR data principles. Data processing software, analysis tools, and data workflows are listed below corresponding to the host repository long-term location. Available Data Downloads (0.3 GB): "GLBRC soil yearlong incubation 13C-SIP-Lipidomics_readme.txt" - 'Read Me' data package content file (txt) "GLBRC_DataPackage_analysis files" - Data processing files (Rmd) and saved intermediate data processing outputs (rds, csv, xlsx) "GLBRC_13C_lipidomics_dataset.xlsx" - processed data in tabular format (xlsx) Linked Software: LIQUID LC-MS Analysis Software | 10.5281/zenodo.6459462 Lipid Mini-On Software Tools | 10.5281/zenodo.1492803 pmartR Omics Statistical Software | 10.5281/zenodo.6108667 xcms (v4.3.3) TarMet (v1.1.1) IsoCorrectoR (1.24.0) Funding Acknowledgments: This research was supported by an Early Career Research Program award funded by the U.S. Department of Energy, Office of Science, Office of Biological and Environmental Research (OBER) Genomic Science program under FWP 68292, FWP 07880 and EMSL Exploratory Research Project 51095. A portion of this work was performed in the William R. Wiley Environmental Molecular Sciences Laboratory, a national scientific user facility sponsored by OBER and located at Pacific Northwest National Laboratory (PNNL). PNNL is a multi-program national laboratory operated by Battelle for the DOE under Contract DE-AC05-76RLO1830.

Rempfert, Kaitlin R [Pacific Northwest National La↗

Multivariate statistical analysis software technologies for astrophysical research involving large data bases

The existing and forthcoming data bases from NASA missions contain an abundance of information whose complexity cannot be efficiently tapped with simple statistical techniques. Powerful multivariate statistical methods already exist which can be used to harness much of the richness of these data. Automatic classification techniques have been developed to solve the problem of identifying known types of objects in multi parameter data sets, in addition to leading to the discovery of new physical phenomena and classes of objects. We propose an exploratory study and integration of promising techniques in the development of a general and modular classification/analysis system for very large data bases, which would enhance and optimize data management and the use of human research resources.

Djorgovski, Stanislav↗

On Classification in the Study of Failure, and a Challenge to Classifiers

Classification schemes are abundant in the literature of failure. They serve a number of purposes, some more successfully than others. We examine several classification schemes constructed for various purposes relating to failure and its investigation, and discuss their values and limits. The analysis results in a continuum of uses for classification schemes, that suggests that the value of certain properties of these schemes is dependent on the goals a classification is designed to forward. The contrast in the value of different properties for different uses highlights a particular shortcoming: we argue that while humans are good at developing one kind of scheme: dynamic, flexible classifications used for exploratory purposes, we are not so good at developing another: static, rigid classifications used to trap and organize data for specific analytic goals. Our lack of strong foundation in developing valid instantiations of the latter impedes progress toward a number of investigative goals. This shortcoming and its consequences pose a challenge to researchers in the study of failure: to develop new methods for constructing and validating static classification schemes of demonstrable value in promoting the goals of investigations. We note current productive activity in this area, and outline foundations for more.

Wasson, Kimberly S.↗

Scalable Pattern Matching in Metadata Graphs via Constraint Checking

Pattern matching is a fundamental tool for answering complex graph queries. Unfortunately, existing solutions have limited capabilities: They do not scale to process large graphs and/or support only a restricted set of search templates or usage scenarios. Moreover, the algorithms at the core of the existing techniques are not suitable for today’s graph processing infrastructures relying on horizontal scalability and shared-nothing clusters, as most of these algorithms are inherently sequential and difficult to parallelize. In this article we present an algorithmic pipeline that bases pattern matching on constraint checking. The key intuition is that each vertex and edge participating in a match has to meet a set of constraints implicitly specified by the search template. These constraints can be verified independently and typically are less expensive to compute than searching the full template. The pipeline we propose generates these constraints and iterates over them to eliminate all the vertices and edges that do not participate in any match, thus reducing the background graph to a subgraph that is the union of all template matches—the complete set of all vertices and edges that participate in at least one match. Additional analysis can be performed on this annotated, reduced graph, such as full match enumeration, match counting, or computing vertex/edge centrality. Furthermore, a vertex-centric formulation for constraint checking algorithms exists, and this makes it possible to harness existing high-performance, vertex-centric graph processing frameworks. This technique (i) enables highly scalable pattern matching in metadata (labeled) graphs; (ii) supports arbitrary patterns with 100% precision; (iii) enables tradeoffs between precision and time-to-solution, while always selects all vertices and edges that participate in matches, thus offering 100% recall; and (iv) supports a set of popular data analytics scenarios. We implement our approach on top of HavoqGT, an open-source asynchronous graph processing framework, and demonstrate its advantages through strong and weak scaling experiments on massive scale real-world (up to 257 billion edges) and synthetic (up to 4.4 trillion edges) labeled graphs, respectively, and at scales (1,024 nodes / 36,864 cores), orders of magnitude larger than used in the past for similar problems. This article serves two purposes: First, it synthesises the knowledge accumulated during a long-term project. Second, it presents new system features, usage scenarios, optimizations, and comparisons with related work that strengthen the confidence that pattern matching based on iterative pruning via constraint checking is an effective and scalable approach in practice. The new contributions include the following: (i) We demonstrate the ability of the constraint checking approach to efficiently support two additional search scenarios that often emerge in practice, interactive incremental search and exploratory search. (ii) We empirically compare our solution with two additional state-of-the-art systems, Arabsque and TriAD. (iii) We show the ability of our solution to accommodate a more diverse range of datasets with varying properties, e.g., scale, skewness, label distribution, and match frequency. (iv) We introduce or extend a number of system features (e.g., work aggregation, load balancing, and the ability to cap the generated traffic) and design optimizations and demonstrate their advantages with respect to improving performance and scalability. (v) We present bottleneck analysis and insights into artifacts that influence performance. (vi) We present a theoretical complexity argument that motivates the performance gains we observe.

97 MATHEMATICS AND COMPUTING↗

Demineralization of Carbon Black Derived from End-of-Life Tires

The research carried out in this exploratory research demonstrates an energy and cost-efficient method to purify carbon black recovered from waste tires for recycling back into tires or rubber products. Compared to conventional methods, the methods explored demonstrate improvements in product purity by 40%-60%, a reduction in water requirements by 50%, reduction in processing costs by 80%-90%, and processing/embodied energy by 70%-95%. A techno-economic feasibility analysis of a pilot scale operation shows that these new demineralization methods explored in this work are potentially economically viable. Further development and implication of this technology would help enable cleanup of waste tires and recycling of tires. The work carried out in this study has been successful in demonstrating a new processing method to produce recycled carbon black (rCB) with drastically improved economic viability and impacts.

32 ENERGY CONSERVATION, CONSUMPTION, AND UTILIZATI↗

Investigation of thermal-fluid mechanical characteristics of the Capillary Pump Loop

The main purpose is the experimental and analytical study of behavior of the Capillary Pump Loop (CPL) heat pipe system during the transient mode of operating by applying a step heat pulse to one or more evaporators. Prediction of the CPL behavior when subjected to pulse heat loading requires further study before the transient response of CPL system can be fully understood. The following tasks are discussed: (1) exploratory testing of a CPL heat pipe for transient operational conditions which could generate the type of oscillatory inlet temperature behavior observed in an earlier testing of NASA/GSFC CPL-2 heat pipe system; (2) analytical investigation of the CPL inlet section temperature oscillations; (3) design, construction and testing of a bench-top CPL test system for study of the CPL transient operation; and (4) transient analysis of a CPL heat pipe by applying a step power input to the evaporators.

Kiper, Ali M.↗

Reverse polarity magnetized melt rocks from the Chicxulub impact structure, Yucatan Peninsula, Mexico

Further paleomagnetic data for core samples of melt rock recovered in the Petroleos Mexicanos (PEMEX) exploratory wells within the Chicxulub structure, northern Yucatan peninsula, Mexico are reported. A previous report by Sharpton showed that the rocks studied contain high iridium levels and shocked breccia clasts, and an Ar-40/Ar-39 age of 65.2 plus or minus 0.4 Ma. The geomagnetic polarity determined for two samples is reverse (R) and was correlated with chron 29R that includes the K/T boundary. Our present analysis is based on two samples from each of three clasts of the melt rock from PEMEX well Y6-N17 (1295 to 1299 m b.s.l.). This study concentrates on the vectorial nature and stability of the remanence (NRM), the magnetic mineralogy and remanence carriers (i.e., the reliability and origin of the record), and on the implications (correlation with expected paleolatitude and polarity). The relative orientation of the drill core samples with respect to the horizontal is known. Samples were stable under alternating field (AF) and thermal treatments, and after removal of a small component they exhibited single-vectorial behavior. The characteristic remanence inclinations show small dispersion and a mean value (-43 deg) in close agreement with the expected inclination and paleolatitude (derived from the North American apparent polar wander path). Isothermal remenence (IRM) acquisition experiments, Lowrie-Fuller tests, coercivity and unblocking temperature spectra of NRM and saturation IRM, susceptibility and Q-coefficient analyses, and the single-component nature indicate a dominant mineralogy of iron-rich titanomagnetites with single or pseduo-single domain states. The stable characteristic magnetization may be interpreted as a result of shock heating of the rock at the time of formation of the inpact structure and its polarity, age, and paleolatitude are consistent with a time about the K/T boundary.

Urrutia-Fucugauchi, Jaime↗

Supervised Learning Applied to Air Traffic Trajectory Classification

Given the recent increase of interest in introducing new vehicle types and missions into the National Airspace System, a transition towards a more autonomous air traffic control system is required in order to enable and handle increased density and complexity. This paper presents an exploratory effort of the needed autonomous capabilities by exploring supervised learning techniques in the context of aircraft trajectories. In particular, it focuses on the application of machine learning algorithms and neural network models to a runway recognition trajectory-classification study. It investigates the applicability and effectiveness of various classifiers using datasets containing trajectory records for a month of air traffic. A feature importance and sensitivity analysis are conducted to challenge the chosen time-based datasets and the ten selected features. The study demonstrates that classification accuracy levels of 90% and above can be reached in less than 40 seconds of training for most machine learning classifiers when one track data point, described by the ten selected features at a particular time step, per trajectory is used as input. It also shows that neural network models can achieve similar accuracy levels but at higher training time costs.

Bosson, Christabelle S.↗

Supervised Learning Applied to Air Traffic Trajectory Classification

Given the recent increase of interest in introducing new vehicle types and missions into the National Airspace System, a transition towards a more autonomous air traffic control system is required in order to enable and handle increased density and complexity. This paper presents an exploratory effort of the needed autonomous capabilities by exploring supervised learning techniques in the context of aircraft trajectories. In particular, it focuses on the application of machine learning algorithms and neural network models to a runway recognition trajectory-classification study. It investigates the applicability and effectiveness of various classifiers using datasets containing trajectory records for a month of air traffic. A feature importance and sensitivity analysis are conducted to challenge the chosen time-based datasets and the ten selected features. The study demonstrates that classification accuracy levels of 90% and above can be reached in less than 40 seconds of training for most machine learning classifiers when one track data point, described by the ten selected features at a particular time step, per trajectory is used as input. It also shows that neural network models can achieve similar accuracy levels but at higher training time costs.

Bosson, Christabelle↗

TLNS3D/CDISC Multipoint Design of the TCA Concept

This paper presents the work done to date by the authors on developing an efficient approach to multipoint design and applying it to the design of the HSR TCA (High Speed Research Technology Concept Aircraft) configuration. While the title indicates that this exploratory study has been performed using the TLNS3DMB flow solver and the CDISC (Constrained Direct Iterative Surface Curvature) design method, the CDISC method could have been used with any flow solver, and the multipoint design approach does not require the use of CDISC. The goal of the study was to develop a multipoint design method that could achieve a design in about the same time as 10 analysis runs.

Campbell, Richard L.↗

Influences on corporate executive decision behavior in government acquisitions

This paper presents extensive exploratory research which had as its primary objective, the discovery and determination of major areas of concern exhibited by U.S. corporate executives in the preparation and submittal of proposals and bids to the Federal government. The existence of numerous unique concerns inherent in corporate strategies within the government market environment was established. A determination of the relationship of these concerns to each other was accomplished utilizing statistical factor analysis techniques resulting in the identification of major groupings of management concerns. Finally, using analysis of variance, an analysis and discovery of the interrelationship of the factors to corporate demographics was accomplished. The existence of separate and distinct concerns exhibited by corporate executives when contemplating sales and operations in the government marketplace was established. It was also demonstrated that quantifiable relationships exist between such variables and that the decision behavior exhibited by the responsible executives has an interrelationship to their company's demographics.

Wetherington, J. R.↗

Computational human factors in human-machine engineering - The Army-NASA aircrew/aircraft integration (A3I) program

The A3I program is a joint US Army-NASA exploratory program to develop a rational predictive methodology for helicopter cockpit system design, including mission requirements and training-system implications, that integrates human factors engineering with other vehicle system design disciplines at an early stage in the development process. The program will produce a prototye human factors/computer-aided engineering (HF/CAE) workstation suite for use by design professionals. This interactive environment will include computational and expert systems for the analysis and estimation of the impact of cockpit design and mission specification on system performance by considering the performance consequences from the human component of the system, especially as an integral part of the overall system operation, and from the very beginning of the design process. The central issues of pilot workload, performance, and training needs, and appropriate uses of automation are interrelated to affect all integrated design considerations in future man-machine systems. The goal is to aid designers in understanding these complex interactions and in optimally matching human capabilities with advanced cockpit systems.

Hartzell, E. James↗

Exploratory evaluation of a moving-model technique for measurement of dynamic ground effects

An attempt is presently made to measure the dynamic or time-dependent ground effects that may be encountered by aircraft during approach and landing by means of a ground-based testing technique that employs a model moving horizontally over an upwardly inclined ground plane to simulate the rate of descent. Results have been thus obtained for a 60-deg delta wing and for an F-18 full configuration, with and without thrust reversal, at forward speeds of up to 100 ft/sec. An analysis of the results gathered indicates that ground effects were reduced when the rate of descent was included in the test conditions.

Kemmerly, Guy T.↗

Hospice Landscape Report

In July 2018, CMS requested assistance from Oak Ridge National Laboratory (ORNL) to provide expert data science support aimed at developing algorithms for data mining of medical data for operational and payment purposes. The project is intended to be exploratory: work is aimed at alleviating challenges associated with improper payments, specifically audit methodologies and targeting and changes to risk scores. Project goals include developing new, sophisticated methods for audit targeting and improved profile– payment error correlations, specifically focused on Medicare Part C, the program under which MAOs provide health care services to beneficiaries. ORNL conducted RADV analyses against RAPS and EDS data as well as a hospice landscape analysis per a January 2015 dataset that included Medicare beneficiaries who were in hospice in 2017 and 2018. Ongoing work under this project also involves development of predictive models for RADV investigations and hospice landscape.

97 MATHEMATICS AND COMPUTING↗

Optimal Pathways from Alternative Carbon Feedstocks to Organic Commodity Chemicals

The use of biogenic and waste feedstocks is a promising strategy to improve the chemical sector's supply chain resiliency and carbon intensity. To help inform research efforts that transform these feedstocks into industrial chemicals, we used a systematic analysis framework to consistently evaluate the economics and environmental impacts of >200 alternative production pathways for 51 organic commodity chemicals in the United States under an optimistic future scenario that reflects the potential upper bounds of process scalability, energy availability, and carbon uptake. Lower-impact and lower-cost alternative pathways were identified for all but three chemicals, with 75% using thermochemical routes and half leveraging existing manufacturing infrastructure. Scenario analysis shows that the ranking of these pathways for half of the assessed chemicals is particularly sensitive to carbon uptake assumptions and criteria prioritization (i.e., cost only, environmental impact only, or both), with changes in electricity grid mix, hydrogen source, and underlying mass and energy flow data proving less influential. Implementing alternative pathways for just 11 chemicals could support a transition to net-zero greenhouse gas emissions from chemical production by 2050, with 11% lower cost than business as usual, similar water requirements, quadrupled electricity demand, and the use of most available woody biomass. These findings provide an exploratory guide toward a future chemical industry that harnesses alternative feedstocks.

09 BIOMASS FUELS↗

Exploratory Efforts to Constrain Geologic Material Properties from Remote Sensing Data: A Joint Study

Identification and characterization of underground events from surface or remote data requires a thorough understanding of the rock material properties. However, material properties usually come from borehole data, which is expensive and not always available. A potential alternative is to use topographic characteristics to approximate the strength, but this has never been done before quantitatively. Here we present the results from the first steps towards this goal. We have found that there are strong correlations between compressive and tensile strengths and slopes, but these correlations vary depending on data analysis details. Rugosity may be better correlated to strength than slope values. More comprehensive analyses are needed to fully understand the best method of predicting strength from topography for this area. We also found that misalignment of multiple GIS datasets can have a large influence on the ability to make interpretations. Lastly, these results will require further study in a variety of climatic conditions before being applicable to other sites.

42 ENGINEERING↗

Exploratory Efforts to Constrain Geologic Material Properties from Remote Sensing Data: Joint Study (FY2020 Final Report)

Identification and characterization of underground events from surface or remote data requires a thorough understanding of the rock material properties. However, material properties usually come from borehole data, which is expensive and not always available. A potential alternative is to use topographic characteristics to approximate the strength, but this has never been done before quantitatively. Here we present the results from the first steps towards this goal. We have found that there are strong correlations between compressive and tensile strengths and slopes, but these correlations vary depending on data analysis details. Rugosity may be better correlated to strength than slope values. More comprehensive analyses are needed to fully understand the best method of predicting strength from topography for this area. We also found that misalignment of multiple GIS datasets can have a large influence on the ability to make interpretations. Lastly, these results will require further study in a variety of climatic conditions before being applicable to other sites.

58 GEOSCIENCES↗