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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.

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At least 343 records · Page 19
All sourcesNASA NTRSDOE OSTI
DOE OSTI2022

CFM-ID 4.0 – a web server for accurate MS-based metabolite identification

The CFM-ID 4.0 web server (https://cfmid.wishartlab.com) is an online tool for predicting, annotating and interpreting tandem mass (MS/MS) spectra of small molecules. It is specifically designed to assist researchers pursuing studies in metabolomics, exposomics and analytical chemistry. More specifically, CFM-ID 4.0 supports the: 1) prediction of electrospray ionization quadrupole time-of-flight tandem mass spectra (ESI-QTOF-MS/MS) for small molecules over multiple collision energies (10 eV, 20 eV, and 40 eV); 2) annotation of ESI-QTOF-MS/MS spectra given the structure of the compound; and 3) identification of a small molecule that generated a given ESI-QTOF-MS/MS spectrum at one or more collision energies. The CFM-ID 4.0 web server makes use of a substantially improved MS fragmentation algorithm, a much larger database of experimental and in silico predicted MS/MS spectra and improved scoring methods to offer more accurate MS/MS spectral prediction and MS/MS-based compound identification. Compared to earlier versions of CFM-ID, this new version has an MS/MS spectral prediction performance that is ~22% better and a compound identification accuracy that is ~35% better on a standard (CASMI 2016) testing dataset. CFM-ID 4.0 also features a neutral loss function that allows users to identify similar or substituent compounds where no match can be found using CFM-ID’s regular MS/MS-to-compound identification utility. Finally, the CFM-ID 4.0 web server now offers a much more refined user interface that is easier to use, supports molecular formula identification (from MS/MS data), provides more interactively viewable data (including proposed fragment ion structures) and displays MS mirror plots for comparing predicted with observed MS/MS spectra. These improvements should make CFM-ID 4.0 much more useful to the community and should make small molecule identification much easier, faster, and more accurate.

59 BASIC BIOLOGICAL SCIENCES↗
DOE OSTI2021

Quantum Chemistry Common Driver and Databases (QCDB) and Quantum Chemistry Engine (QCEngine): Automation and interoperability among computational chemistry programs

We report that community efforts in the computational molecular sciences (CMS) are evolving toward modular, open, and interoperable interfaces that work with existing community codes to provide more functionality and composability than could be achieved with a single program. The Quantum Chemistry Common Driver and Databases (QCDB) project provides such capability through an application programming interface (API) that facilitates interoperability across multiple quantum chemistry software packages. In tandem with the Molecular Sciences Software Institute and their Quantum Chemistry Archive ecosystem, the unique functionalities of several CMS programs are integrated, including CFOUR, GAMESS, NWChem, OpenMM, Psi4, Qcore, TeraChem, and Turbomole, to provide common computational functions, i.e., energy, gradient, and Hessian computations as well as molecular properties such as atomic charges and vibrational frequency analysis. Both standard users and power users benefit from adopting these APIs as they lower the language barrier of input styles and enable a standard layout of variables and data. These designs allow end-to-end interoperable programming of complex computations and provide best practices options by default.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2025

Open Specy 1.0: Automated (Hyper)spectroscopy for Microplastics

Microplastic spectral analysis is one of the most time-consuming processes in studying microplastic pollution, often requiring days per sample. Researchers are transitioning to automated batch and hyperspectral image analysis techniques to enhance efficiency. Open Specy, initially aimed at manual single-spectrum analysis, has now integrated automated methods. This updated version, Open Specy 1.0, introduces several new features, including two algorithms for automated processing (smoothing and particle compression), an extensive library containing over 40,000 open-source Raman and FTIR spectra, and two machine learning classifiers (logistic regression and k medoids) developed from this library. Furthermore, it includes a revamped user interface, an R package, and a benchmark data set for testing future advancements in automated techniques. Researchers evaluated various configurations for hyperspectral smoothing, particle identification, compression, and splitting, to achieve combined recovery rates between 50 and 150% particle counts, identities, and sizes with a coefficient of variation (CV) of less than 40% (the accredited standard). Mean absorbance times the standard deviation provided a consistent particle identification. Hyperspectral smoothing led to a 96% combined recovery rate and reduced variability (CV = 38%) compared to the 86% recovery (CV = 83%) of nonsmoothed controls. Additionally, compressing spectra for particles was significantly faster (>3x) and showed similar accuracy but with reduced variability than processing each pixel individually. Key challenges persist in automating spectral analysis, particularly in refining particle splitting algorithms, and improving identification routines to minimize false positives and negatives. In conclusion, new methods in sample preparation for better stabilization and dispersion of particles could overcome some of these issues.

13 HYDRO ENERGY↗
DOE OSTI2024

GADRAS-DRF Enhancements for Safeguards – Custom Peak Fitting to Enhance Model Fitting and Isotopics

One major software update was accomplished within the Gamma Detector Response and Analysis Software-Detector Response Function (GADRAS-DRF) package. This update allows users to adjust individual peak fits for use in subsequent analysis processes within GADRAS-DRF. A graphical user interface (GUI) was implemented so users can see the effect of their fit adjustments on the spectrum. This new feature will enhance the capability of the previously funded auto-enrichment and peak-based 1D model fit feature that was implemented in FY23 (Fiscal Year). Isotopic analysis was performed using M400 data obtained from uranium standards and the isotopic assessment is given with and without manual peak adjustments.

07 ISOTOPE AND RADIATION SOURCES↗
NASA NTRS1994

User's manual for the model interface and plugboard cabinets in the 14- by 22-foot subsonic tunnel

The primary method of connection between the wind tunnel model instrumentation and the data acquisition system in the 14- by 22-Foot Subsonic Tunnel is through the Model Interface (MIF) and Plugboard cabinets. The MIF and Plugboard cabinets allow versatility in the connection of the instrumentation to the different data systems in the facility. The User's Manual describes the components inside the MIF cabinet, the input and output of the MIF, and the MIF patchboard, and the Plugboard cabinets. There are examples of standard connections for most of the instrumentation used in the facility.

Askew, Robert B.↗
NASA NTRS1997

New NAS Parallel Benchmarks Results

NPB2 (NAS (NASA Advanced Supercomputing) Parallel Benchmarks 2) is an implementation, based on Fortran and the MPI (message passing interface) message passing standard, of the original NAS Parallel Benchmark specifications. NPB2 programs are run with little or no tuning, in contrast to NPB vendor implementations, which are highly optimized for specific architectures. NPB2 results complement, rather than replace, NPB results. Because they have not been optimized by vendors, NPB2 implementations approximate the performance a typical user can expect for a portable parallel program on distributed memory parallel computers. Together these results provide an insightful comparison of the real-world performance of high-performance computers. New NPB2 features: New implementation (CG), new workstation class problem sizes, new serial sample versions, more performance statistics.

Yarrow, Maurice↗
NASA NTRS2005

Wireless Acoustic Measurement System

A prototype wireless acoustic measurement system (WAMS) is one of two main subsystems of the Acoustic Prediction/Measurement Tool, which comprises software, acoustic instrumentation, and electronic hardware combined to afford integrated capabilities for predicting and measuring noise emitted by rocket and jet engines. The other main subsystem is described in "Predicting Rocket or Jet Noise in Real Time" (SSC-00215-1), which appears elsewhere in this issue of NASA Tech Briefs. The WAMS includes analog acoustic measurement instrumentation and analog and digital electronic circuitry combined with computer wireless local-area networking to enable (1) measurement of sound-pressure levels at multiple locations in the sound field of an engine under test and (2) recording and processing of the measurement data. At each field location, the measurements are taken by a portable unit, denoted a field station. There are ten field stations, each of which can take two channels of measurements. Each field station is equipped with two instrumentation microphones, a micro-ATX computer, a wireless network adapter, an environmental enclosure, a directional radio antenna, and a battery power supply. The environmental enclosure shields the computer from weather and from extreme acoustically induced vibrations. The power supply is based on a marine-service lead-acid storage battery that has enough capacity to support operation for as long as 10 hours. A desktop computer serves as a control server for the WAMS. The server is connected to a wireless router for communication with the field stations via a wireless local-area network that complies with wireless-network standard 802.11b of the Institute of Electrical and Electronics Engineers. The router and the wireless network adapters are controlled by use of Linux-compatible driver software. The server runs custom Linux software for synchronizing the recording of measurement data in the field stations. The software includes a module that provides an intuitive graphical user interface through which an operator at the control server can control the operations of the field stations for calibration and for recording of measurement data. A test engineer positions and activates the WAMS. The WAMS automatically establishes the wireless network. Next, the engineer performs pretest calibrations. Then the engineer executes the test and measurement procedures. After the test, the raw measurement files are copied and transferred, through the wireless network, to a hard disk in the control server. Subsequently, the data are processed into 1/3-octave spectrograms.

Anderson, Paul D.↗
NASA NTRS2007

Wireless Acoustic Measurement System

A prototype wireless acoustic measurement system (WAMS) is one of two main subsystems of the Acoustic Prediction/ Measurement Tool, which comprises software, acoustic instrumentation, and electronic hardware combined to afford integrated capabilities for predicting and measuring noise emitted by rocket and jet engines. The other main subsystem is described in the article on page 8. The WAMS includes analog acoustic measurement instrumentation and analog and digital electronic circuitry combined with computer wireless local-area networking to enable (1) measurement of sound-pressure levels at multiple locations in the sound field of an engine under test and (2) recording and processing of the measurement data. At each field location, the measurements are taken by a portable unit, denoted a field station. There are ten field stations, each of which can take two channels of measurements. Each field station is equipped with two instrumentation microphones, a micro- ATX computer, a wireless network adapter, an environmental enclosure, a directional radio antenna, and a battery power supply. The environmental enclosure shields the computer from weather and from extreme acoustically induced vibrations. The power supply is based on a marine-service lead-acid storage battery that has enough capacity to support operation for as long as 10 hours. A desktop computer serves as a control server for the WAMS. The server is connected to a wireless router for communication with the field stations via a wireless local-area network that complies with wireless-network standard 802.11b of the Institute of Electrical and Electronics Engineers. The router and the wireless network adapters are controlled by use of Linux-compatible driver software. The server runs custom Linux software for synchronizing the recording of measurement data in the field stations. The software includes a module that provides an intuitive graphical user interface through which an operator at the control server can control the operations of the field stations for calibration and for recording of measurement data. A test engineer positions and activates the WAMS. The WAMS automatically establishes the wireless network. Next, the engineer performs pretest calibrations. Then the engineer executes the test and measurement procedures. After the test, the raw measurement files are copied and transferred, through the wireless network, to a hard disk in the control server. Subsequently, the data are processed into 1.3-octave spectrograms.

Anderson, Paul D.↗
DOE OSTI2021

Automation for Distributed Energy Resources Risk Manager Using OSCAL

The risk management framework (RMF) provides a well-organized and thorough approach to diagnose information technology (IT) system threats, to gather required materials to comply with industry standards, and to document a plan for achieving authority to operate (ATO). ATO is given by the operating authority with the awareness of vulnerabilities that arise when operating the IT system. The primary goal of the National Renewable Energy Laboratory’s (NREL’s) distributed energy resource (DER) RM application is to provide a user-friendly interface and in-depth guidance for generating the authorization package for the authorizing official to review. In other words, the application satisfies steps 1 through 7 of the RMF process with a focus on DERs.

cybersecurity↗
DOE OSTI2024

Workflows Community Summit 2024: Future Trends and Challenges in Scientific Workflows

The 2024 Workflows Community Summit report presents the outcomes of a three-day international gathering that brought together 109 experts from 18 countries to discuss future trends and challenges in scientific workflows. The summit focused on six key areas: time-sensitive workflows, convergence of AI and HPC workflows, multi-facility workflows, heterogeneous HPC environments, user experience and interfaces, and FAIR computational workflows. Discussions highlighted emerging challenges such as integrating AI with traditional HPC, managing workflows across diverse facilities, addressing heterogeneity in computing environments, and ensuring workflows are findable, accessible, interoperable, and reusable (FAIR). The report outlines recent advances, ongoing challenges, and provides recommendations for each topic area, emphasizing the need for standardization, improved interoperability, and the development of more sophisticated tools and frameworks to support the evolving landscape of scientific workflows in the era of exascale computing and AI integration.

97 MATHEMATICS AND COMPUTING↗
NASA NTRS1996

Combining Acceleration and Displacement Dependent Modal Frequency Responses Using an MSC/NASTRAN DMAP Alter

Solving for dynamic responses of free-free launch vehicle/spacecraft systems acted upon by buffeting winds is commonly performed throughout the aerospace industry. Due to the unpredictable nature of this wind loading event, these problems are typically solved using frequency response random analysis techniques. To generate dynamic responses for spacecraft with statically-indeterminate interfaces, spacecraft contractors prefer to develop models which have response transformation matrices developed for mode acceleration data recovery. This method transforms spacecraft boundary accelerations and displacements into internal responses. Unfortunately, standard MSC/NASTRAN modal frequency response solution sequences cannot be used to combine acceleration- and displacement-dependent responses required for spacecraft mode acceleration data recovery. External user-written computer codes can be used with MSC/NASTRAN output to perform such combinations, but these methods can be labor and computer resource intensive. Taking advantage of the analytical and computer resource efficiencies inherent within MS C/NASTRAN, a DMAP Alter has been developed to combine acceleration- and displacement-dependent modal frequency responses for performing spacecraft mode acceleration data recovery. The Alter has been used successfully to efficiently solve a common aerospace buffeting wind analysis.

Barnett, Alan R.↗
DOE OSTI2022

ESS-DIVE Reporting Format for Dataset Package Metadata

ESS-DIVE’s (Environmental Systems Science Data Infrastructure for a Virtual Ecosystem) dataset metadata reporting format is intended to compile information about a dataset (e.g., title, description, funding sources) that can enable reuse of data submitted to the ESS-DIVE data repository. The files contained in this dataset include instructions (dataset_metadata_guide.md and README.md) that can be used to understand the types of metadata ESS-DIVE collects. The data dictionary (dd.csv) follows ESS-DIVE’s file-level metadata reporting format and includes brief descriptions about each element of the dataset metadata reporting format. This dataset also includes a terminology crosswalk (dataset_metadata_crosswalk.csv) that shows how ESS-DIVE’s metadata reporting format maps onto other existing metadata standards and reporting formats.Data contributors to ESS-DIVE can provide this metadata by manual entry using a web form or programmatically via ESS-DIVE’s API (Application Programming Interface). A metadata template (dataset_metadata_template.docx or dataset_metadata_template.pdf) can be used to collaboratively compile metadata before providing it to ESS-DIVE.Since being incorporated into ESS-DIVE’s data submission user interface, ESS-DIVE’s dataset metadata reporting format, has enabled features like automated metadata quality checks, and dissemination of ESS-DIVE datasets onto other data platforms including Google Dataset Search and DataCite.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2025

A Data Science and Machine Learning Platform Supporting Large Particle Accelerator Control and Diagnostics Applications Final Report: SBIR Initial Phase II DE-SC0022583

The Machine Learning Data Platform (MLDP) is a product providing full-stack support for data science, Machine Learning, and Artificial Intelligence (ML/AI) applications at particle accelerator and large experimental physics facilities. It supports ML/AI applications from front-end, high-speed acquisition of heterogeneous, time-series data, through data archiving and management, to back-end analysis. The MLDP embodies a “data-science ready” platform for data analysis and ML/AI applications in diagnosis, modelling, control, and optimization of these facilities. It provides data scientists and applications a consistent, datacentric interface to archive data standardizing implementation and deployment of ML/AI algorithms to different operations configurations within the same facility, or between facilities. Being an open-source, public-domain project, the MLDP is intended for broadest possible impact by increasing accessibility and minimizing the required expertise for installation and operation. The MLDP can also be deployed at user facilities for experimental data collection, archiving, and analysis. It is capable of acquisition and archiving of heterogeneous data from experimental equipment (e.g., images, arrays, structures, etc.) along with system hardware configurations (e.g., scalars, tables), control system process variables, and any metadata required for provenance. Thus, the MLDP can manage experimental data through its entire lifecycle, from acquisition and archiving, through analysis and investigation, to release and final publication.

43 PARTICLE ACCELERATORS↗
NASA NTRS2018

Building a QC Database of Meteorological Data From NASA KSC and the United States Air Force's Eastern Range

The National Aeronautics and Space Administration's (NASA) Marshall Space Flight Center (MSFC) Natural Environments Branch (EV44) has provided atmospheric databases and analysis in support of space vehicle design and day-of-launch operations for NASA and commercial launch vehicle programs launching from the NASA Kennedy Space Center (KSC), co-located on the United States Air Force's Eastern Range (ER) at the Cape Canaveral Air Force Station. The ER is one of the most heavily instrumented sites in the United States measuring various atmospheric parameters on a continuous basis. An inherent challenge with the large databases that EV44 receives from the ER consists of ensuring erroneous data are removed from the databases, and thus excluded from launch vehicle design analyses. EV44 has put forth great effort in developing quality control (QC) procedures for individual meteorological instruments; however, no standard QC procedures for all databases currently exist resulting in QC databases that have inconsistencies in variables, methodologies, and periods of record. The goal of this activity is to use the previous efforts by EV44 to develop a standardized set of QC procedures from which to build flags within the meteorological databases from KSC and the ER, while maintaining open communication with end users from the launch community to develop ways to improve, adapt and grow the QC database. Details of the QC checks are described. The flagged data points will be plotted in a graphical user interface (GUI) as part of a manual confirmation that the flagged data do indeed need to be removed from the archive. As the rate of launches increases with additional launch vehicle programs, more emphasis is being placed to continually update and check weather databases for data quality before use in launch vehicle design and certification analyses.

Brenton, James C.↗
NASA NTRS1993

Enhanced networks operations using the X Window System

We propose an X Window Graphical User Interface (GUI) which is tailored to the operations of NASA GSFC's Network Control Center (NCC), the NASA Ground Terminal (NGT), the White Sands Ground Terminal (WSGT), and the Second Tracking and Data Relay Satellite System (TDRSS) Ground Terminal (STGT). The proposed GUI can also be easily extended to other Ground Network (GN) Tracking Stations due to its standardized nature.

Linares, Irving↗
NASA NTRS1996

Re-Engineering of the Hubble Space Telescope (HST) to Reduce Operational Costs

Satellite telemetry processing onboard the Hubble Space Telescope (HST) is carried out using dedicated software and hardware. The current ground system is expensive to operate and maintain. The mandate to reduce satellite ground system operations and maintenance costs by the year 2000 led NASA to upgrade the command and control systems in order to improve the data processing capabilities, reduce operator experience levels and increase system standardization. As a result, a command and control system product development team was formed to redesign and develop the HST ground system. The command and control system ground system development consists of six elements. The results of the prototyping phase carried out for the following of these elements are presented: the front end processor; middleware, and the graphical user interface.

Garvis, Michael↗
DOE OSTI2021

Enabling modern data discovery for atmospheric measurements

The Atmospheric Radiation Measurement (ARM) user facility is a US Department of Energy Office of Science user facility that is managed and operated through a collaborative effort led by nine US Department of Energy national laboratories. The ARM Data Center, located at Oak Ridge National Laboratory, is responsible for the timely collection, processing, and delivery of data products to the scientific community. The ARM Data Center holds more than 11,000 data products, including metadata collected from field campaigns, instruments, value-added products, and principal investigator–contributed data. These data sets are checked for successful transfer (for most data, this transfer is carried out automatically via the network; however, some of the largest data sets and some of the most remote sites require manual shipping of hard disks) and both the data and metadata are processed to a standard format, which is an ARM-standardized structure, via the Network Common Data Form. The Network Common Data Form is a self-describing binary format with many compatible software tools. Once processed, the data are cataloged, stored in the ARM Data Archive, and made discoverable through association with an array of metadata-characterizing information, such as location and measurement classification. These metadata enable powerful search capabilities through the ARM Data Center Data Discovery interface. This paper discusses the workflow of how the new discovery system has been redesigned from user requirements and how the data are distributed to the scientific community.

54 ENVIRONMENTAL SCIENCES↗
NASA NTRS1978

NASTRAN general purpose interface requirements document

This NASTRAN (NASA STRuctural ANalysis) General Purpose Interface Requirements Document (IRD) defines standards for deliverables required of New Capability Contractors (NCCs) and relates these deliverables to the software development cycle. It also defines standards to be followed by NCCs for adding to and modifying the code in the NASTRAN software system and for adding to and modifying the four official NASTRAN manuals: The NASTRAN Theoretical Manual, the NASTRAN User's Manual, The NASTRAN Programmer's Manual, and The NASTRAN Demonstration Problem Manual. It is intended that this General Purpose IRD shall be incorporated by reference in all contracts for a new NASTRAN capability.

Brown, W. K.↗