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Materials Data Science Ontology(MDS-Onto): Unifying Domain Knowledge in Materials and Applied Data Science

Ontologies have gained popularity in the scientific community as a way to standardize terminologies in organizations’ data. Although certain cohorts have created frameworks with rules and guidelines on creating ontologies, there exist significant variations in how Materials Science ontologies are currently developed. We seek to provide guidance in the form of a unified automated framework for developing interoperable and modular ontologies for Materials Data Science that simplifies the ontology terms matching by establishing a semantic bridge up to the Basic Formal Ontology(BFO). This framework provides key recommendations on how ontologies should be positioned within the semantic web, what knowledge representation language is recommended, and where ontologies should be published online to boost their findability and interoperability. Two fundamental components of the MDS-Onto framework are the bilingual package called FAIRmaterials for ontology creation and FAIRLinked, for FAIR data creation. To showcase the practical capabilities of FAIRmaterials, we present two exemplar domain ontologies of MDS-Onto: Synchrotron X-Ray Diffraction and Photovoltaics.

29 ENERGY PLANNING, POLICY, AND ECONOMY

Laminar supersonic flow over a backstep - A numerical solution at higher Reynolds numbers

The Allen-Cheng solution of the flow over a backward facing step is extended to Reynolds numbers up to 16,000 and to inflow boundary-layer height ratios as low as 0.1 by moving the downstream boundary into the recompression region and by smoothing the resulting errors. The boundary conditions in the supersonic outer flow and the downstream boundary conditions in the wake are determined by an extrapolation procedure. Computational results are compared with relevant experimental data. Fair agreement is found between the calculated base pressures and the experimental values, whereas agreement between heat transfer rates appears to be qualitative only.

Kronzon, Y.

NASA’s Safety, Reliability, and Mission Assurance Digital Future

The evolution from “document-centric” to “data-centric” and “model-centric” information leveraging structured data and model-based approaches is at the heart of digital engineering transformational efforts underway across industry and government. It is these approaches that pave the way for data lakes, Authoritative Sources of Truth (ASOTs), and systems- of-systems interoperability and the corresponding transformational benefits thereof. Such benefits include increased data availability, data access equity, data traceability, real-time analytics, batch analytics, and (most importantly) acceleration of the time-to-value and time-to-insights associated with engineering products and analyses. The longer-term benefits of reusability, customization and traceability are even more promising. For Safety and Mission Assurance (SMA), and Mission Success (SMS) activities; realization of such benefits is essential to provide engineers and analysts alike vital information when needed to support critical decision making throughout the entire life cycle. The SMA community often operate in parallel with engineering activities, for which information exchange with relevant context is paramount. Far too often, such information lags key decision points and/or is absent of the robust, integrated, knowledge needed, given inherent barriers associated with traditional document-centric means to data sharing, analysis, and reporting. This paper provides an overview of how NASA’s Office of Safety and Mission Assurance (OSMA) is evolving its policies, standards, guidance, and training to transform to eliminate such barriers, thus realizing the benefits emerging in this new digital era. A roadmap for achieving this digital future is presented along with key building blocks involving use and implementation of concepts such as: Objectives-Hierarchies, Objective-Driven Requirements, Accepted Standards, Safety and Assurance Cases, data digitization (i.e., ontologies, structured data, and model-centric data), FAIR (Findable, Accessible, Interoperable, & Reusable) and/or FAIRUST (Findable, Accessible, Interoperable, Reusable, Understandable, Secure, and Trusted) principles [1]. This paper also describes how OSMA, leveraging the Agency’s overall commitment to Digital Transformation (DT), is using the power of Policy, “Digital” Domain representation, Product Evolution, and Community Outreach and Engagement as part of a strategic vision and roadmap to evolve and transform its SMA organizations to become better able to serve its stakeholders and customers. Future publications will elaborate on these building blocks and deeper concepts.

Authoritative Source of Truth (ASOT),

CFD Predictions of Fluctuating Pressure Environments on NASA’s SLS Ascent Unsteady Aerodynamics Wind Tunnel Test

This paper details work that is being conducted on predicting fluctuating pressure environments on NASA launch vehicles using computational fluid dynamics (CFD). The accurate characterization of these aeroacoustics environments is necessary in the analysis of vehicle structural health and aerodynamic performance and in the vehicle design process. High-fidelity simulations of the unsteady flow over NASA’s SLS Ascent Unsteady Aerodynamics wind tunnel Test (AUAT) using the hybrid Reynolds-averaged Navier-Stokes (RANS)-large eddy simulations (LES) methodologies in Mississippi States’ Loci/CHEM solver are presented. The two available methods, Nelson-Nichols and dynamic hybrid RANS-LES (DHRL), are compared head-to-head on identical grids at two Mach numbers. At the high-subsonic Mach number, locally supersonic flow expanding over a shoulder induces a separation-reattachment system that is predicted poorly by the Nelson-Nichols method due to an under-prediction in unsteady content. The DHRL solution predicts the spatial extent and frequency domain response of this system well but under-predicts the peak noise levels due to a delay in the RANS-to-LES transition. At the low-supersonic Mach number, compression corner dynamics dominate the unsteady flow. While the Nelson Nichols solution captures this phenomenon well, another solution on a refined grid indicates that some model stress depletion is occurring. The DHRL solution again performs well at this Mach number and matches the wind tunnel data fairly closely, but perhaps most impressively, is fairly agnostic to increasing grid resolution. The findings in this paper are expected to be generally applicable and will be used to guide the prediction of aeroacoustics environments of other NASA launch vehicles.

CFD

Aligning NASA Earth Science Data Stewardship with FAIR Principles: Outcomes, Recommendations, and Future Directions

The FAIR Principles—Findable, Accessible, Interoperable, and Reusable—offer a widely accepted framework for improving the sharing and reuse of digital scientific data by both human and machine users. Following these principles is critical for effective scientific data stewardship, broader scientific collaboration, and compliance with federal and agency data policies. This paper, based on the work of NASA’s Open, Free, and FAIR Working Group (O’FAIR WG) under the Earth Science Data Systems Program, presents an overview of how FAIR is being applied within NASA’s Earth science data landscape. It highlights ongoing progress and challenges, identifies FAIR-enabling resources, and offers recommendations and strategic actions to enhance the FAIRness of NASA-funded open and free Earth science data products. The FAIR-enabling resources identified underscore the vital role of NASA's existing enterprise processes, standards, tools, and infrastructures in supporting FAIR implementation. Our findings show strong performance in making NASA Earth science data more findable and accessible. However, further work is needed—especially in enhancing interoperability, so that different systems and tools can better understand and exchange data. This is especially important for enabling machine-driven discovery and analysis. We emphasize the importance of a balanced strategy that combines a centralized, top-down approach—focused on building enterprise-level capabilities and processes—with a decentralized, bottom-up approach driven by discipline-specific needs and community practices. We advocate for coordinated efforts to enhance (meta)data interoperability to facilitate seamless data and information sharing and exchange of Earth science data both within NASA and across other agencies managing Earth science data.

Data Product

Sharing is Caring: A Practical Guide to FAIR(ER) Open Data Release

This is a two hour version of the FAIR(ER) tutorial we released at Barcelona 9/24. SAND2024-12152C. The only modifications were largely deletions, which don't require additional review. The one key difference that actually has changed material is in the Language section for Equitable Accessibility, which is almost word for word the same as previously approved SAND2025-04087W which is the website version of the presentation.

Henriksen, Amelia [Sandia National Laboratories (S

Data Sharing in Radiobiology; Towards FAIR

The value of scientific data depends on their findability, accessibility, integrability and reusability according to the FAIR principles. Together with the sustainability of data preservation and access, these principles underpin the long term benefits of scientific research. Within the domain of radiobiology we have a huge array of data types, themes and complexities which make standardisation of metadata, data structure and data integration very challenging. Moreover, it is clear that, for example, in the area of disaster preparedness, the ready discovery and availability of multiple types of data, for example on biological effects of exposure, climatology, ecology, human behavioural and attitudinal studies, is important for an integrated scientific approach. Because these data are spread over many databases, journal supplementary information resources and even the computers of the investigators, their discovery and reuse can be challenging. Despite exhortations from funding agencies and scientific institutions over the past two decades there is still a serious deficit in the willingness and in some cases the ability of investigators to share data, and although much may not be formally „Public domain“, information about the existence of the data, their metadata, and how to obtain them should always be available. We report the progress of work on three databases, the STORE and the NASA GeneLab and LSDA repositories to leverage the Radiation Biology Ontology (RBO), a structured terminology for metadata that can be used by all radiation biology-relevant databases to unite federated and automated data searches across multiple databases, for example using web services, and through semantic web technologies supporting data discovery. The initial primary use-cases for RBO were archiving data in the STORE database (https://www.storedb.org/), the repository used for the RadoNorm and Pianoforte Projects among others, and in the NASA Open Science Data Repository (https://osdr.nasa.gov/bio). The scope of radiobiology research ranges from basic physics to radiation oncology to sociolegal studies; no existing ontology had the necessary breadth or depth to fulfill this need. In addition, a formal ontology has the advantage of being usable for machine learning and, importantly, for tasks like data integration, knowledge extraction from the scientific literature and for query extension and data classification. Standardisation of metadata is one of the primary objectives of the FAIR principles for open data; RBO is an important landmark for FAIR-compliant radiation biology data sharing. The RBO is developed using the open-source tools of GitHub and the OBO Foundry-led Ontology Development Kit, and published through GitHub and the NIH/NCBI BioPortal website. This initial phase of concept modeling has yielded an ontology that has more than 300 declared concepts, with more than 3500 additional concepts imported from other OBO Foundry ontologies with relevance to radiation biology (for example, concepts from the ISO standard Basic Formal Ontology, the Environment Ontology and the Gene Ontology). We welcome input into the development of RBO and encourage its adoption.

ontologies

Computer program for plotting and fairing wind-tunnel data

A detailed description of the Langley computer program PLOTWD which plots and fairs experimental wind-tunnel data is presented. The program was written for use primarily on the Langley CDC computer and CALCOMP plotters. The fundamental operating features of the program are that the input data are read and written to a random-access file for use during program execution, that the data for a selected run can be sorted and edited to delete duplicate points, and that the data can be plotted and faired using tension splines, least-squares polynomial, or least-squares cubic-spline curves. The most noteworthy feature of the program is the simplicity of the user-supplied input requirements. Several subroutines are also included that can be used to draw grid lines, zero lines, axis scale values and lables, and legends. A detailed description of the program operational features and each sub-program are presented. The general application of the program is also discussed together with the input and output for two typical plot types. A listing of the program code, user-guide, and output description are presented in appendices. The program has been in use at Langley for several years and has proven to be both easy to use and versatile.

Morgan, H. L., Jr.

A Performant, Scalable Processing Pipeline for High‐Quality and FAIR Environmental Sensor Data

High-resolution environmental monitoring is necessary to record, understand, and predict biogeochemical and ecological changes particularly in coastal systems but brings significant challenges in processing and making rapidly available the resulting data. The COMPASS-FME project established a network of coastal observational sites across the Chesapeake Bay and western Lake Erie regions extensively instrumented with soil, vegetation, and weather sensors logging data every 15 min. Our data processing framework, written in R and completely open source, prioritizes rapid model-experiment iteration and makes biogeochemical data rapidly available for quality assurance/quality control, analysis, and model ingestion. This pipeline is distinguished by a standardized and modular approach to data curation, extensive metadata and documentation, and its high performance. These attributes combine to make biogeochemical data rapidly accessible across COMPASS-FME and the broader community. Flexible, powerful, and reproducible approaches to handling high-volume environmental data are crucial for accelerating biogeosciences research.

Pennington, Stephanie C. [Pacific Northwest Nation

Data Sharing in Radiation Biology: Towards FAIR

The value of scientific data depends on their findability, accessibility, integrability and reusability according to the FAIR principles. Together with the sustainability of data preservation and access, these principles underpin the long term benefits of scientific research. Within the domain of radiobiology we have a huge array of data types, themes and complexities which make standardisation of metadata, data structure and data integration very challenging. Moreover, it is clear that, for example, in the area of disaster preparedness, the ready discovery and availability of multiple types of data, for example on biological effects of exposure, climatology, ecology, human behavioural and attitudinal studies, is important for an integrated scientific approach. Because these data are spread over many databases, journal supplementary information resources and even the computers of the investigators, their discovery and reuse can be challenging. Despite exhortations from funding agencies and scientific institutions over the past two decades there is still a serious deficit in the willingness and in some cases the ability of investigators to share data, and although much may not be formally "Public domain“, information about the existence of the data, their metadata, and how to obtain them should always be available. We report the progress of work on three databases, the STORE and the NASA GeneLab and LSDA repositories to leverage the Radiation Biology Ontology (RBO), a structured terminology for metadata that can be used by all radiation biology-relevant databases to unite federated and automated data searches across multiple databases, for example using web services, and through semantic web technologies supporting data discovery. The initial primary use-cases for RBO were archiving data in the STORE database (https://www.storedb.org/), the repository used for the RadoNorm and Pianoforte Projects among others, and in the NASA Open Science Data Repository (https://osdr.nasa.gov/bio). The scope of radiobiology research ranges from basic physics to radiation oncology to sociolegal studies; no existing ontology had the necessary breadth or depth to fulfill this need. In addition, a formal ontology has the advantage of being usable for machine learning and, importantly, for tasks like data integration, knowledge extraction from the scientific literature and for query extension and data classification. Standardisation of metadata is one of the primary objectives of the FAIR principles for open data; RBO is an important landmark for FAIR-compliant radiation biology data sharing. The RBO is developed using the open-source tools of GitHub and the OBO Foundry-led Ontology Development Kit, and published through GitHub and the NIH/NCBI BioPortal website. This initial phase of concept modeling has yielded an ontology that has more than 300 declared concepts, with more than 3500 additional concepts imported from other OBO Foundry ontologies with relevance to radiation biology (for example, concepts from the ISO standard Basic Formal Ontology, the Environment Ontology and the Gene Ontology). We welcome input into the development of RBO and encourage its adoption.

ontologies

Governing Data Findability, Accessibility, Interoperability and Reusability (FAIR) Compliance

The most recent data strategy documents at both the federal and NASA levels stipulate that systems should strive for the data they manage to be Findable, Accessible, Interoperable, and Reusable (FAIR). The NASA Life Sciences Portal (NLSP) has already begun leading efforts in this area for HRP, initiating efforts to comply with the FAIR principles. The broad interpretation of the FAIR principles has led to a plethora of tools that use a splay of metrics specifically but variably developed to judge how compliant data and systems are with the principles. A recent review [3] identified and studied 1,180 metrics across 20 publicly available tools for checking FAIR compliance of data and systems. Because of their very recent development, many organizations and data systems managers and developers have not yet had adequate time or resources to understand these FAIR compliance tools and metrics, their variations in design, accuracy or ease of application to their specific data sets and systems. Thus, it would be best for larger organizations like NASA to approach formulating a strategy for governance of FAIR compliance that can be flexibly applied and is adaptable to an evolving awareness knowledge of FAIR compliance methods and tools. In September 2024, the NASA Science Mission Directorate(SMD) organized a workshop on NASA science data repositories, including the topics of implementing FAIR and governing FAIR compliance across SMD. The initial part of these FAIR discussions focused on developing consensus around required science metadata fields. This is challenging given the diverse nature of NASA’s scientific data portfolio, the variety of metadata models and vocabularies used, and variable level of resources available to curate these data. Later discussion focused on three possible approaches to governing FAIR compliance: distributed, in which various programs, projects or systems define their own methods for assessing FAIR compliance, reporting results up appropriate management lines; centralized, in which higher-level organization(s) specify compliance tools or methods for the various data systems; and multi-level, in which a group comprised of individuals with expertise from multiple levels with organizations is formed to provide guidance and/or specifications for governing FAIR compliance. We report on the recommendations this session yielded, and how these might be shaped specifically to help implement and govern the compliance with FAIR of Human Research Program data and systems.

governance

Data Integrity Challenges in NASA Giovanni

The Geospatial Interactive Online Visualization ANd aNalysis Infrastructure (Giovanni) is an online tool developed by the NASA Goddard Earth Sciences (GES) Data and Information Services Center (DISC), one of 12 NASA Science Mission Directorate Data Centers (DAACs) to analyze and visualize NASA remote sensing and model data without downloading data and software. As of this writing, over 2000 Earth satellite and model variables are available in Giovanni, including several well-known NASA satellite missions (e.g., TRMM, GPM) and projects (e.g., MERRA-2, GPCP). There are twenty-two plots provided by Giovanni that can be used to analyze, compare, and explore Earth data across disciplines. Results can be shared with colleagues and downloaded for further analysis. Giovanni has helped publish over 3000 referral papers over the years. As open science policies roll in, data integrity has become a major challenge for Giovanni and other tools. For integrity, both data and workflows must be transparent. FAIR-compliant data, including input, intermediate, and result products, as well as their associated statistics, metadata, and information, are needed. The NASA Data Product Development Guide for Data Producers provides a key resource on how to develop FAIR-compliant data products. Data quality information is also needed from data producers and analysis services like Giovanni. The workflow part is quite challenging and requires workflow management improvements, such as recording workflows and making them available to users. In this presentation, we will discuss the data integrity challenges in Giovanni.

data analysis, visualization

HPC-FAIR: A Framework Managing Data and AI Models for Analyzing and Optimizing Scientific Applications

The increasing reliance on machine learning (ML) to analyze and optimize large-scale scientific applications on supercomputers faces a significant bottleneck: the lack of readily available, high-quality training datasets and the difficulty in reusing existing AI models. This project was motivated by the urgent need to address the “FAIR” principles (Findability, Accessibility, Interoperability, Reusability) for both training datasets and AI models in the high-performance computing (HPC) domain. The project developed HPC-FAIR, a high-performance computing data management framework designed to centralize HPC-related datasets and AI models within a unified hub. To ensure interoperability, the framework established a standardized representation and vocabulary (ontology) for both data and models. HPC-FAIR also implemented automated workflows to streamline data processing, model access, and benchmarking. Additionally, the project focused on optimizing data harnessing efficiency through advanced techniques like deep reuse and compression-based analytics.

97 MATHEMATICS AND COMPUTING

Laying The Foundations for FAIR-ER Science: ISA And LSDA Data Submission Process in NASA’s Evolving Data Management Environment

The Life Sciences Data Archive (LSDA) archives data resulting from research on the effects of spaceflight on humans and the development of countermeasures to mitigate spaceflight hazards. Archivists work with researchers to ensure that unique and high value data products and their metadata are preserved and managed to support current and future research. Currently, LSDA is updating its procedures and data submission requirements in response to the evolving data preservation environment at NASA. LSDA is implementing best practices for research data management through the establishment of clear data submission guidelines, integration of the FAIR (Findability, Accessibility, Interoperability, Reusability) principles, and use of the ISA (Investigation, Study, Assay) research metadata framework for data discoverability and transparency into the data management processes. These changes directly impact LSDA’s requirements for research data submissions. The newly revised Research Data Submission Agreement (RDSA), formerly the Data Submission Agreement (DSA), introduces ISA-compatible metadata collection standards to LSDA’s process. Adherence to LSDA’s data submission guidelines enhances the FAIR-ness of the repository’s collections for future users. This presentation will discuss (1) how submission of research data and associated metadata are impacted by current data management policies, (2) benefits of the adoption of FAIR principles and the ISA metadata framework for retrospective studies utilizing existing LSDA datasets and historic data collections, and (3) the support LSDA will provide to researchers during this transition.

Data submission

FAIRness and Usability for Open-Access Omics Data Systems

Omics data sharing is especially crucial to the biological research community, and the last decade or two has seen a huge rise in collaborative analysis systems, databases, and knowledge bases for omics and other systems biology data. We assessed the "FAIRness" of NASA's GeneLab Data Systems (GLDS) along with four similar kinds of systems in the research omics data domain, using 14 FAIRness metrics. 14 metrics. The range of Pass ratings was 29-79% of the 14 metrics, Partial Pass 0-21%, and Fail 7-50%. The range of overall FAIRness scores was 5-12 (out of 14). The systems we evaluated performed the best in the areas of data findability and accessibility, and worst in the area of data interoperability. We propose two new principles that Big Data systems, in particular, should consider for increasing data accessibility. We relate our experiences implementing semantic integration of omics data from several systems for the federated querying and retrieval functions of the GLDS, given the shortcomings in data interoperability of these systems.

Berrios, Daniel C.

FAIRness and Usability for Open-access Omics Data Systems

Omics data sharing is crucial to the biological research community, and the last decade or two has seen a huge rise in collaborative analysis systems, databases, and knowledge bases for omics and other systems biology data. We assessed the "FAIRness" of NASA's GeneLab Data Systems (GLDS) along with four similar kinds of systems in the research omics data domain, using 14 FAIRness metrics. The range of overall FAIRness scores was 6-12 (out of 14), average 10.1, and standard deviation 2.4. The range of Pass ratings for the metrics was 29-79%, Partial Pass 0-21%, and Fail 7-50%. The systems we evaluated performed the best in the areas of data findability and accessibility, and worst in the area of data interoperability. Reusability of metadata, in particular, was frequently not well supported. We relate our experiences implementing semantic integration of omics data from some of the assessed systems for federated querying and retrieval functions, given their shortcomings in data interoperability. Finally, we propose two new principles that Big Data system developers, in particular, should consider for maximizing data accessibility.

Berrios, Daniel C.

FAIRness and Usability for Open-access Omics Data Systems

Omics data sharing is crucial to the biological research community, and the last decade or two has seen a huge rise in collaborative analysis systems, databases, and knowledge bases for omics and other systems biology data. We assessed the “FAIRness” of NASA’s GeneLab Data Systems (GLDS) along with four similar kinds of systems in the research omics data domain, using 14 FAIRness metrics. The range of overall FAIRness scores was 6-12 (out of 14), average 10.1, and standard deviation 2.4. The range of Pass ratings for the metrics was 29-79%, Partial Pass 0-21%, and Fail 7-50%. The systems we evaluated performed the best in the areas of data findability and accessibility, and worst in the area of data interoperability. Reusability of metadata, in particular, was frequently not well supported. We relate our experiences implementing semantic integration of omics data from some of the assessed systems for federated querying and retrieval functions, given their shortcomings in data interoperability. Finally, we propose two new principles that Big Data system developers, in particular, should consider for maximizing data accessibility.

Berrios, Daniel C.

Expanding Access to Science Participation: A FAIR Framework for Petascale Data Visualization and Analytics

The massive data generated by scientists daily serve as both a major catalyst for new discoveries and innovations, as well as a significant roadblock that restricts access to the data. Here, our paper introduces a new approach to removing Big Data barriers and democratizing access to petascale data for the broader scientific community. Our novel data fabric abstraction layer allows user-friendly querying of scientific information while hiding the complexities of dealing with file systems or cloud services. We enable FAIR (Findable, Accessible, Interoperable, and Reusable) access to datasets such as NASA’s petascale climate datasets. Our paper presents an approach to managing, visualizing, and analyzing petabytes of data within a browser on equipment ranging from the top NASA supercomputer to commodity hardware like a laptop. Our novel data fabric abstraction utilizes state-of-the art progressive compression algorithms and machine-learning insights to power scalable visualization dashboards for petascale data. The result provides users with the ability to identify extreme events or trends dynamically, expanding access to scientific data and further enabling discoveries. We validate our approach by improving the ability of climate scientists to visually explore their data via three fully interactive dashboards. We further validate our approach by deploying the dashboards and simplified training materials in the classroom at a minority-serving institution. These dashboards, released in simplified form to the general public, contribute significantly to a broader push to democratize the access and use of climate data.

Computer science