SEARCH · Search NASA

Results for “Information Science & Library Science”

Search indexed NASA NTRS and DOE OSTI research on propulsion, heat transfer, battery materials and energy systems. Follow report and document links to the original sources.

SourceResearch connectionFrom yearThrough year

Quote a phrase for an exact phrase match. Source license links do not imply unrestricted reuse.

At least 73 records · Page 4

All sources NASA NTRS DOE OSTI

DOE OSTI2022

GridDS: Data Science Toolkit for Energy Grid Data

According to the U.S. Energy Information Administration (EIA), the demand for energy is expected to increase 50% by the year 20501. While energy standards, such as the Institute of Electrical and Electronics Engineers (IEEE) Standard 1547, (Basso 2015) and monitoring with wide area management systems (WAMS) (Liu 2017, Zhou 2016) have enabled large scale data collection and storage, the application of this data in mitigating costs associated with increased consumer demand is an ongoing focus for energy research. This ubiquitous data collection presents a promising opportunity for machine learning and data science to improve efficiency of distributed energy resources (DERs). The GridDS software toolkit is designed to leverage advanced metering infrastructure (AMI), outage management systems data (OMS), Supervisory control Data Acquisition (SCADA), and geographic information systems (GIS) to forecast future energy demands and detect incipient grid failures. GridDS is a python software library designed to be modular and generalizable to data recorded by DERs. In adapting to disparate datasets recorded by various WAMS, GridDS provides a range of unique functionality not presently implemented in current WAMS which have highly specific software infrastructure by design. GridDS functionality ranges from data specification and preparation, to training and validation for state of the art machine learning, to interactive data visualization. For data intake, GridDS combines: Pandera: a library for creating data specifications. TimeScaleDB: a postgresSQL database infrastructure for efficient storage of timeseries data. Dataset class: A custom dataset class / interface that ensures modularity between a range of synthetic and live recorded datasets. Is

Ladd, Alexander↗

NASA NTRS1990

Solar Astronomy Data Base: Packaged Information on Diskette

In its role as a library, the National Geophysical Data Center has transferred to diskette a collection of small, digital files of routinely measured solar indices for use on an IBM-compatible desktop computer. Recording these observations on diskette allows the distribution of specialized information to researchers with a wide range of expertise in computer science and solar astronomy. Every data set was made self-contained by including formats, extraction utilities, and plain-language descriptive text. Moreover, for several archives, two versions of the observations are provided - one suitable for display, the other for analysis with popular software packages. Since the files contain no control characters, each one can be modified with any text editor.

Mckinnon, John A.↗

DOE OSTI2023

Modeled sub-hourly nitrate concentrations in subsurface water across a salt marsh system in Elkhorn Slough, California

Salt marshes are dynamic hydrologic systems where terrestrial groundwater, terrestrial surface water, and seawater mix due to bi-directional flows and pressure gradients. Salt marshes are known to remove excess nitrate from water thereby improving water quality in coastal systems. However, our knowledge of the short-term processes (e.g., intra-tidal) in salt marshes is limited. Further, we lack knowledge about how these short-term dynamics may change as a function of seasonality. To address this knowledge gap, we develope a sampling methodology that allowed us to continuously measure nitrate in subsurface water at three different depths across three marsh elevations at sub-hourly time steps. Here we present a data table with the results of nitrate in porewater across the three salt marsh elevations (information in the data set). We analyzed nitrate with a s::can spectrophotometer. We used the UV-Vis absorbance of the samples to calculate nitrate concentrations using a local calibration library. More information about the methodology can be found in Grande et al (2023). Seasonal and Tidal Variations in Hydrologic Inputs Drive Salt Marsh Porewater Nitrate Dynamics, Hydrological Processes.

54 ENVIRONMENTAL SCIENCES↗

DOE OSTI2024

ZMPY3D: accelerating protein structure volume analysis through vectorized 3D Zernike moments and Python-based GPU integration

Abstract Motivation Volumetric 3D object analyses are being applied in research fields such as structural bioinformatics, biophysics, and structural biology, with potential integration of artificial intelligence/machine learning (AI/ML) techniques. One such method, 3D Zernike moments, has proven valuable in analyzing protein structures (e.g., protein fold classification, protein–protein interaction analysis, and molecular dynamics simulations). Their compactness and efficiency make them amenable to large-scale analyses. Established methods for deriving 3D Zernike moments, however, can be inefficient, particularly when higher order terms are required, hindering broader applications. As the volume of experimental and computationally-predicted protein structure information continues to increase, structural biology has become a “big data” science requiring more efficient analysis tools. Results This application note presents a Python-based software package, ZMPY3D, to accelerate computation of 3D Zernike moments by vectorizing the mathematical formulae and using graphical processing units (GPUs). The package offers popular GPU-supported libraries such as CuPy and TensorFlow together with NumPy implementations, aiming to improve computational efficiency, adaptability, and flexibility in future algorithm development. The ZMPY3D package can be installed via PyPI, and the source code is available from GitHub. Volumetric-based protein 3D structural similarity scores and transform matrix of superposition functionalities have both been implemented, creating a powerful computational tool that will allow the research community to amalgamate 3D Zernike moments with existing AI/ML tools, to advance research and education in protein structure bioinformatics. Availability and implementation ZMPY3D, implemented in Python, is available on GitHub (https://github.com/tawssie/ZMPY3D) and PyPI, released under the GPL License.

Lai, Jhih-Siang (ORCID:0000000156775890)↗

NASA NTRS1992

Updating and expanding the library of materials on NASA Spacelink electronic information system

NASA Spacelink, a proven resource medium, may be accessed over telephone lines or via the Internet by teachers or anyone with a computer or modem. It is a collection of historical and current information on NASA programs and activities. Included in this library is information on a variety of NASA programs, updates on Shuttle status, news releases, aeronautics, space exploration, classroom materials, NASA Educational Services, and computer programs and graphics. The material stored in Spacelink has found widespread use by teachers and others, and is being used to stimulate students, particularly in the area of aerospace science.

Blake, Jean A.↗

NASA NTRSDate not supplied

The State of Cryptolib – The Open-Source Satellite Cryptography Library

What state would the world be in if all internet traffic was unencrypted? Imagine an alternate universe where you can plug a packet sniffing device into your home internet and capture the web traffic of the entire world. It seems obvious that this scenario is less than desirable. If we would not allow this for the internet, why would we allow this in the space domain? With the advent of open-source ground stations, commercial off the shelf hardware, and ground stations as a service, the barrier to entry for space communications is rapidly lowering. New players enter the space realm everydayevery day, and the presence of tools to allow apprentice evildoers the ability to exploit satellite communications is on the horizon. Not only are legacy missions at risk, but future missions are as well - particularly lower budget science missions with more stringent sciencesize, weight, and power constraints. that may find it difficult to utilize hardware-based encryption solutions. In terms of Civilian Aerospace, NASA Standard 1006 generally directs that missions "shall protect the command stack with encryption that meets or exceeds Federal Information Processing Standards (FIPS) 140". Fortunately, the Consultative Committee for Space Data Systems (CCSDS) has published an international standard on Space Data Link Security. The combination of these two forces has resulted in CryptoLib - an open-source, C-based, encryption library that aims to be CCSDS SDLS compliant. CryptoLib is designed to support smaller missions on a tight budget that may be subject to the more stringent command link encryption requirements. Additionally, CryptoLib serves as an underpinning in JPL's Key Management & Cryptography (KMC) suite and is also designed to function as a 'drop-in' for smaller missions. CryptoLib is in active development and currently provides Telecommand (TC), Telemetry (TM), and Advanced Orbiting Systems (AOS) encryption and decryption capabilities with a variety of encryption and authentication schemes. This presentation will report the latest features, current status, and future plans for CryptoLib.

open-source encryption↗

NASA NTRSDate not supplied

The State of CryptoLib – The Open-Source Satellite Cryptography Library

open-source encryption↗

DOE OSTI2022

An overview of visualization and visual analytics applications in water resources management

Recent advances in information, communication, and environmental monitoring technologies have increased the availability, spatiotemporal resolution, and quality of water-related data, thereby leading to the emergence of many innovative big data applications. Among these applications, visualization and visual analytics, also known as the visual computing techniques, empower the synergy of computational methods (e.g., machine learning and statistical models) with human reasoning to improve the understanding and solution toward complex science and engineering problems. These approaches are frequently integrated with geographic information systems and cyberinfrastructure to provide new opportunities and methods for enhancing water resources management. Here, we present a comprehensive review of recent hydroinformatics applications that employ visual computing techniques to (1) support complex data-driven research problems, and (2) support the communication and decision-makings in the water resources management sector. Then, we conduct a technical review of the state-of-the-art web-based visualization technologies and libraries to share our experiences on developing shareable, adaptive, and interactive visualizations and visual interfaces for water resources management applications. We close with a vision that applies the emerging visual computing technologies and paradigms to develop the next generation of hydroinformatics applications.

54 ENVIRONMENTAL SCIENCES↗

DOE OSTI2021

NEXTorch: A Design and Bayesian Optimization Toolkit for Chemical Sciences and Engineering

Automation and optimization of chemical systems require well-informed decisions on what experiments to run to reduce time, materials, and/or computations. Data-driven active learning algorithms have emerged as valuable tools to solve such tasks. Bayesian optimization, a sequential global optimization approach, is a popular active-learning framework. Past studies have demonstrated its efficiency in solving chemistry and engineering problems. Here we introduce NEXTorch, a library in Python/PyTorch, to facilitate laboratory or computational design using Bayesian optimization. NEXTorch offers fast predictive modeling, flexible optimization loops, visualization capabilities, easy interfacing with legacy software, and multiple types of parameters and data type conversions. It provides GPU acceleration, parallelization, and state-of-the-art Bayesian optimization algorithms and supports both automated an d human-in-the-loop optimization. The comprehensive online documentation introduces Bayesian optimization theory and several examples from catalyst synthesis, reaction condition optimization, parameter estimation, and reactor geometry optimization. NEXTorch is open-source and available on GitHub

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2021

The case for free and open source software in research and scholarship

Free and open source software (FOSS) is any computer program released under a licence that grants users rights to run the program for any purpose, to study it, to modify it, and to redistribute it in original or modified form. Here, our aim is to explore the intersection between FOSS and computational reproducibility. We begin by situating FOSS in relation to other ‘open’ initiatives, and specifically open science, open research, and open scholarship. In this context, we argue that anyone who actively contributes to the research process today is a computational researcher, in that they use computers to manage and store information. We then provide a primer to FOSS suitable for anyone concerned with research quality and sustainability—including researchers in any field, as well as support staff, administrators, publishers, funders, and so on. Next, we illustrate how the notions introduced in the primer apply to resources for scientific computing, with reference to the GNU Scientific Library as a case study. We conclude by discussing why the common interpretation of ‘open source’ as ‘open code’ is misplaced, and we use this example to articulate the role of FOSS in research and scholarship today.

97 MATHEMATICS AND COMPUTING↗

NASA NTRS1994

NASA/DOD Aerospace Knowledge Diffusion Research Project. Report 28: The technical communication practices of aerospace engineering and science students: Results of the phase 4 cross-national surveys

This report describes similarities and differences between undergraduate and graduate aerospace engineering and science students in the context of two general aspects of the educational experience. First, we explore the extent to which students differ regarding the factors that lead to the choice of becoming an aerospace engineer or a scientist, current satisfaction with that choice, and career-related goals and objectives. Second, we look at the technical communication skills, practices, habits, and training of aerospace engineering and science students. The reported data were obtained from a survey of students enrolled in aerospace engineering and science programs at universities in India, Japan, Russia, and the United Kingdom. The surveys were undertaken as part of the NASA/DOD Aerospace Knowledge Diffusion Research Project. Data are reported for the following categories: student demographics; skill importance, skill training, and skill helpfulness; collaborative writing; computer and information technology use and importance, use of electronic networks; use and importance of libraries and library services; use and importance of information sources and products; use of foreign language technical reports; and foreign language (reading and speaking) skills.

Pinelli, Thomas E.↗

DOE OSTI2022

Hit Expansion of a Noncovalent SARS-CoV-2 Main Protease Inhibitor

Inhibition of the SARS-CoV-2 main protease (M pro ) is a major focus of drug discovery efforts against COVID-19. Here we report a hit expansion of non-covalent inhibitors of M pro . Starting from a recently discovered scaffold (The COVID Moonshot Consortium. Open Science Discovery of Oral Non-Covalent SARS-CoV-2 Main Protease Inhibitor Therapeutics. bioRxiv 2020.10.29.339317) represented by an isoquinoline series, we searched a database of over a billion compounds using a cheminformatics molecular fingerprinting approach. We identified and tested 48 compounds in enzyme inhibition assays, of which 21 exhibited inhibitory activity above 50% at 20 μM. Among these, four compounds with IC 50 values around 1 μM were found. Interestingly, despite the large search space, the isoquinolone motif was conserved in each of these four strongest binders. Room-temperature X-ray structures of co-crystallized protein–inhibitor complexes were determined up to 1.9 Å resolution for two of these compounds as well as one of the stronger inhibitors in the original isoquinoline series, revealing essential interactions with the binding site and water molecules. Molecular dynamics simulations and quantum chemical calculations further elucidate the binding interactions as well as electrostatic effects on ligand binding. The results help explain the strength of this new non-covalent scaffold for M pro inhibition and inform lead optimization efforts for this series, while demonstrating the effectiveness of a high-throughput computational approach to expanding a pharmacophore library.

60 APPLIED LIFE SCIENCES↗

DOE OSTI2021

Summer 2021 Internship Report

During this internship program, I was assigned with developing a Web application to robustify web resources referenced by links (URI-Rs) in PDFs. It was intended for use in LANL Research 2 Library systems such as RASSTI (Review and Approval System for Scientific and Technical Information), where users submit scholarly PDFs that may contain URI-Rs. For such PDFs, the application should, using Web Archives, create robust snapshots (i.e., Mementos) of the web resources referenced by URI-Rs, and notify this robustification to LANL Research Library systems. The Mementos were to be created using the Robust Links Service, and the notifications were to be sent using the Linked Data Notifications (LDN) Protocol.

96 KNOWLEDGE MANAGEMENT AND PRESERVATION↗

NASA NTRS1993

NASA/DOD Aerospace Knowledge Diffusion Research Project. Report 18: A comparison of the technical communication practices of aerospace engineers and scientists in India and the United States

As part of Phase 4 of the NASA/DoD Aerospace Knowledge Diffusion Research Project, two studies were conducted that investigated the technical communications practices of India and U.S. aerospace engineers and scientists. Both studies have the same seven objectives: first, to solicit the opinions of aerospace engineers and scientists regarding the importance of technical communications to their profession; second, to determine the use and production of technical communications by aerospace engineers and scientists; third, to seek their views about the appropriate content of an undergraduate course in technical communications; fourth, to determine aerospace engineers' and scientists' use of libraries, technical information centers, and on-line data bases; fifth, to determine the use and importance of computer and information technology to them; sixth, to determine their use of electronic networks; and seventh, to determine their use of foreign and domestically produced technical reports. A self-administered questionnaire was distributed to aerospace engineers and scientists at the Indian Institute of Science and the NASA Langley Research Center. The completion rates for the India and U.S. surveys were 48 and 53 percent, respectively. Responses of the India and U.S. participants to selected questions are presented in this report.

Pinelli, Thomas E.↗

NASA NTRS2009

Knowledge Discovery/A Collaborative Approach, an Innovative Solution

Collaboration between Medical Informatics and Healthcare Systems (MIHCS) at NASA/Johnson Space Center (JSC) and the Texas Medical Center (TMC) Library was established to investigate technologies for facilitating knowledge discovery across multiple life sciences research disciplines in multiple repositories. After reviewing 14 potential Enterprise Search System (ESS) solutions, Collexis was determined to best meet the expressed needs. A three month pilot evaluation of Collexis produced positive reports from multiple scientists across 12 research disciplines. The joint venture and a pilot-phased approach achieved the desired results without the high cost of purchasing software, hardware or additional resources to conduct the task. Medical research is highly compartmentalized by discipline, e.g. cardiology, immunology, neurology. The medical research community at large, as well as at JSC, recognizes the need for cross-referencing relevant information to generate best evidence. Cross-discipline collaboration at JSC is specifically required to close knowledge gaps affecting space exploration. To facilitate knowledge discovery across these communities, MIHCS combined expertise with the TMC library and found Collexis to best fit the needs of our researchers including:

Fitts, Mary A.↗

DOE OSTI2023

Characterizing Families of Spectral Similarity Scores and Their Use Cases for Gas Chromatography–Mass Spectrometry Small Molecule Identification

Metabolomics provides a unique snapshot into the world of small molecules and the complex biological processes that govern the human, animal, plant, and environmental ecosystems encapsulated by the One Health modeling framework. However, this “molecular snapshot” is only as informative as the number of metabolites confidently identified within it. The spectral similarity (SS) score is traditionally used to identify compound(s) in mass spectrometry approaches to metabolomics, where spectra are matched to reference libraries of candidate spectra. Unfortunately, there is little consensus on which of the dozens of available SS metrics should be used. This lack of standard SS score creates analytic uncertainty and potentially leads to issues in reproducibility, especially as these data are integrated across other domains. In this work, we use metabolomic spectral similarity as a case study to showcase the challenges in consistency within just one piece of the One Health framework that must be addressed to enable data science approaches for One Health problems. Here, using a large cohort of datasets comprising both standard and complex datasets with expert-verified truth annotations, we evaluated the effectiveness of 66 similarity metrics to delineate between correct matches (true positives) and incorrect matches (true negatives). We additionally characterize the families of these metrics to make informed recommendations for their use. Our results indicate that specific families of metrics (the Inner Product, Correlative, and Intersection families of scores) tend to perform better than others, with no single similarity metric performing optimally for all queried spectra. This work and its findings provide an empirically-based resource for researchers to use in their selection of similarity metrics for GC-MS identification, increasing scientific reproducibility through taking steps towards standardizing identification workflows.

59 BASIC BIOLOGICAL SCIENCES↗

DOE OSTI2021

LLNL Response to the DOE ASCR RFI, "Stewardship of Software for Scientific and High-Performance Computing"

For decades, Lawrence Livermore National Laboratory (LLNL) has been engaged in significant research, development, and support for software to enable scientific computing and, particularly, the use of high performance computing (HPC) in the NNSA mission space. In particular, the move in the mid-1990’s to simulation as a leading component of stockpile stewardship through the ASCI and the successor ASC programs, as well as the need for reliable data acquisition and control software for the National Ignition Facility, have been important drivers in building expertise in production-quality software development at LLNL. LLNL has also been a leader in the DOE SciDAC FASTMath Institute and the DOE Exascale Computing Project (ECP), both of which have striven to make scientific computing software – in particular, the enabling technologies underpinning simulation capabilities – more widely adopted and sustainable. As such, we believe that our experience can inform the broader goal of software stewardship for scientific and high-performance computing. LLNL strongly supports the formation of a new DOE ASCR program element in software stewardship and sustainment. Historically, DOE ASCR has funded applied mathematics and computer science research that has led to the development of important new capabilities and algorithms that are expressed as artifacts in research software. Such frameworks, libraries, and tools have seldom been directly funded to address the important issues of code maintenance, documentation, robustness, and community building. Software engineering and support have typically been done on the side in support of the ASCR-driven research products. DOE funding priorities have been slow to recognize that good software engineering, the kind that ensures research investments have more adoption and longevity, requires significant resources. Based upon our experiences, we have prepared this response to highlight the concerns and issues we believe to be important as DOE ASCR considers its role in scientific software stewardship. We believe that role is important and will require a significant investment of new funding to legitimately support the technologies past and future DOE ASCR investments have and will produce to facilitate their uptake and adoption in the broader scientific computing community. Following a summary of our involvement in scientific software development, the remainder our response is organized around the nine topics specifically identified in the RFI.

97 MATHEMATICS AND COMPUTING↗

DOE OSTI2024

Los Alamos National Laboratory Research Library Overview [Slides]

Known as Project Y, the laboratory was established in January 1943 as part of the Manhattan Project. The Laboratory produced the first atomic bombs, Fat Man and Little Boy.

96 KNOWLEDGE MANAGEMENT AND PRESERVATION↗