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At least 127 records · Page 7

Real-time confinement regime detection in fusion plasmas with convolutional neural networks and high-bandwidth edge fluctuation measurements

Abstract A real-time detection of the plasma confinement regime can enable new advanced plasma control capabilities for both the access to and sustainment of enhanced confinement regimes in fusion devices. For example, a real-time indication of the confinement regime can facilitate transition to the high-performing wide-pedestal (WP) quiescent H-mode, or avoid unwanted transitions to lower confinement regimes that may induce plasma termination. To demonstrate real-time confinement regime detection, we use the 2D beam emission spectroscopy (BES) diagnostic system to capture localized density fluctuations of long wavelength turbulent modes in the edge region at a 1 MHz sampling rate. BES data from 330 discharges in either L-mode, H-mode, quiescent H (QH)-mode, or WP QH-mode were collected from the DIII-D tokamak and curated to develop a high-quality database to train a deep-learning classification model for real-time confinement detection. We utilize the 6×8 spatial configuration with a time window of 1024 µ s and recast the input to obtain spectral-like features via fast Fourier transform preprocessing. We employ a shallow 3D convolutional neural network for the multivariate time-series classification task and utilize a softmax in the final dense layer to retrieve a probability distribution over the different confinement regimes. Our model classifies the global confinement state on 44 unseen test discharges with an average F 1 score of 0.94, using only ∼1 ms snippets of BES data at a time. This activity demonstrates the feasibility for real-time data analysis of fluctuation diagnostics in future devices such as ITER, where the need for reliable and advanced plasma control is urgent.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗

A knowledge based application of the extended aircraft interrogation and display system

A family of multiple-processor ground support test equipment was used to test digital flight-control systems on high-performance research aircraft. A unit recently built for the F-18 high alpha research vehicle project is the latest model in a series called the extended aircraft interrogation and display system. The primary feature emphasized monitors the aircraft MIL-STD-1553B data buses and provides real-time engineering units displays of flight-control parameters. A customized software package was developed to provide real-time data interpretation based on rules embodied in a highly structured knowledge database. The configuration of this extended aircraft interrogation and display system is briefly described, and the evolution of the rule based package and its application to failure modes and effects testing on the F-18 high alpha research vehicle is discussed.

Glover, Richard D.↗

CDM analysis

The C Data Manager (CDM) is an advanced tool for creating an object-oriented database and for processing queries related to objects stored in that database. The CDM source code was purchased and will be modified over the course of the Arachnid project. In this report, the modified CDM is referred to as MCDM. Using MCDM, a detailed series of experiments was designed and conducted on a Sun Sparcstation. The primary results and analysis of the CDM experiment are provided in this report. The experiments involved creating the Long-form Faint Source Catalog (LFSC) database and then analyzing it with respect to following: (1) the relationships between the volume of data and the time required to create a database; (2) the storage requirements of the database files; and (3) the properties of query algorithms. The effort focused on defining, implementing, and analyzing seven experimental scenarios: (1) find all sources by right ascension--RA; (2) find all sources by declination--DEC; (3) find all sources in the right ascension interval--RA1, RA2; (4) find all sources in the declination interval--DEC1, DEC2; (5) find all sources in the rectangle defined by--RA1, RA2, DEC1, DEC2; (6) find all sources that meet certain compound conditions; and (7) analyze a variety of query algorithms. Throughout this document, the numerical results obtained from these scenarios are reported; conclusions are presented at the end of the document.

Larson, Robert E.↗

PALMO: An OVERFLOW Machine Learning Airfoil Performance Database

The OVERFLOW Machine Learning Airfoil Performance (PALMO) database has been created to enable robust modeling of airfoil performance in a variety of applications. The database uses OVERFLOW simulation data second-order accurate in time and fourth-order accurate in space with Spalart-Allmaras turbulence closure. The foundation of the in-development PALMO database is the airfoil base cube. Each base cube includes simulation data parametrized over a range of Mach numbers, Reynolds numbers, and angles-of-attack. This first release of the database includes the NACA 4-series airfoils, with parametrization in airfoil thickness and camber from an NACA 0006 to an NACA 4424. In total, 52,480 NACA 4-series calculations were run on the NASA High-End Compute Capability (HECC) supercomputer and the corresponding airfoil performance coefficients are embedded in the Appendix of this document for public distribution. This provides high-order-accurate simulation data covering a wide range of aerospace design applications, which enables users to develop OVERFLOW-quality airfoil performance look-up tables without additional high-performance computing. In addition to engineering design and analysis of aerospace vehicles, PALMO is well suited to be a benchmark dataset for the development and testing of machine learning methods in aerospace engineering. Downstream surrogate models enable OVERFLOW- quality airfoil performance predictions for any arbitrary combination of camber, thickness, Mach number, Reynolds number, and angle-of-attack within the bounds of the database.

Database↗

Interdisciplinary Investigations in Support of Project DI-MOD

Various concepts from time series analysis are used as the basis for the development of algorithms to assist in the analysis and interpretation of remote sensed imagery. An approach to trend detection that is based upon the fractal analysis of power spectrum estimates is presented. Additionally, research was conducted toward the development of a software architecture to support processing tasks associated with databases housing a variety of data. An algorithmic approach which provides for the automation of the state monitoring process is presented.

Starks, Scott A.↗

Investigating Stable Oxygen and Carbon Isotopic Variability in Speleothem Records Over the Last Millennium Using Multiple Isotope-Enabled Climate Models

The incorporation of water isotopologues into the hydrology of general circulation models (GCMs) facilitates the comparison between modeled and measured proxy data in paleoclimate archives. However, the variability and drivers of measured and modeled water isotopologues, as well as the diversity of their representation in different models, are not well constrained. Improving our understanding of this variability in past and present climates will help to better constrain future climate change projections and decrease their range of uncertainty. Speleothems are a precisely datable terrestrial paleoclimate archives and provide well-preserved (semi-)continuous multivariate isotope time series in the lower latitudes and mid-latitudes and are therefore well suited to assess climate and isotope variability on decadal and longer timescales. However, the relationships of speleothem oxygen and carbon isotopes to climate variables are influenced by site-specific parameters, and their comparison to GCMs is not always straightforward. Here we compare speleothem oxygen and carbon isotopic signatures from the Speleothem Isotopes Synthesis and Analysis database version 2 (SISALv2) to the output of five different water-isotope-enabled GCMs (ECHAM5-wiso, GISS-E2-R, iCESM, iHadCM3, and isoGSM) over the last millennium (850–1850 CE). We systematically evaluate differences and commonalities between the standardized model simulation outputs. The goal is to distinguish climatic drivers of variability for modeled isotopes and compare them to those of measured isotopes. We find strong regional differences in the oxygen isotope signatures between models that can partly be attributed to differences in modeled surface temperature. At low latitudes, precipitation amount is the dominant driver for stable water isotope variability; however, at cave locations the agreement between modeled temperature variability is higher than for precipitation variability. While modeled isotopic signatures at cave locations exhibited extreme events coinciding with changes in volcanic and solar forcing, such fingerprints are not apparent in the speleothem isotopes. This may be attributed to the lower temporal resolution of speleothem records compared to the events that are to be detected. Using spectral analysis, we can show that all models underestimate decadal and longer variability compared to speleothems (albeit to varying extents). We found that no model excels in all analyzed comparisons, although some perform better than the others in either mean or variability. Therefore, we advise a multi-model approach whenever comparing proxy data to modeled data. Considering karst and cave internal processes, e.g., through isotope-enabled karst models, may alter the variability in speleothem isotopes and play an important role in determining the most appropriate model. By exploring new ways of analyzing the relationship between the oxygen and carbon isotopes, their variability, and co-variability across timescales, we provide methods that may serve as a baseline for future studies with different models using, e.g., different isotopes, different climate archives, or different time periods.

isotope-enabled simulations↗

Compilation and Analysis of 20 and 30 GHz Rain Fade Events at the ACTS NASA Ground Station: Statistics and Model Assessment

The purpose of the propagation studies within the ACTS Project Office is to acquire 20 and 30 GHz rain fade statistics using the ACTS beacon links received at the NGS (NASA Ground Station) in Cleveland. Other than the raw, statistically unprocessed rain fade events that occur in real time, relevant rain fade statistics derived from such events are the cumulative rain fade statistics as well as fade duration statistics (beyond given fade thresholds) over monthly and yearly time intervals. Concurrent with the data logging exercise, monthly maximum rainfall levels recorded at the US Weather Service at Hopkins Airport are appended to the database to facilitate comparison of observed fade statistics with those predicted by the ACTS Rain Attenuation Model. Also, the raw fade data will be in a format, complete with documentation, for use by other investigators who require realistic fade event evolution in time for simulation purposes or further analysis for comparisons with other rain fade prediction models, etc. The raw time series data from the 20 and 30 GHz beacon signals is purged of non relevant data intervals where no rain fading has occurred. All other data intervals which contain rain fade events are archived with the accompanying time stamps. The definition of just what constitutes a rain fade event will be discussed later. The archived data serves two purposes. First, all rain fade event data is recombined into a contiguous data series every month and every year; this will represent an uninterrupted record of the actual (i.e., not statistically processed) temporal evolution of rain fade at 20 and 30 GHz at the location of the NGS. The second purpose of the data in such a format is to enable a statistical analysis of prevailing propagation parameters such as cumulative distributions of attenuation on a monthly and yearly basis as well as fade duration probabilities below given fade thresholds, also on a monthly and yearly basis. In addition, various subsidiary statistics such as attenuation rate probabilities are derived. The purged raw rain fade data as well as the results of the analyzed data will be made available for use by parties in the private sector upon their request. The process which will be followed in this dissemination is outlined in this paper.

Manning, Robert M.↗

Building a Massive Volcano Archive and the Development of a Tool for the Science Community

The Jet Propulsion Laboratory has traditionally housed one of the world's largest databases of volcanic satellite imagery, the ASTER Volcano Archive (~10Tb), making these data accessible online for public and scientific use. However, a series of changes in how satellite imagery is housed by the Earth Observing System (EOS) Data Information System has meant that JPL has been unable to systematically maintain its database for the last several years. We have provided a fast, transparent, machine-to-machine client that has updated JPL's database and will keep it current in near real-time. The development of this client has also given us the capability to retrieve any data provided by NASA's Earth Observing System Clearinghouse (ECHO) that covers a volcanic event reported by U.S. Air Force Weather Agency (AFWA). We will also provide a publicly available tool that interfaces with ECHO that can provide functionality not available in any of ECHO's Earth science discovery tools.

remote sensing↗

The HTAP_v3.2 emission mosaic: merging regional and global monthly emissions (2000–2020) to support air quality modelling and policies

This study, performed under the umbrella of the Task Force on Hemispheric Transport of Air Pollution (TF-HTAP), responds to the need of the global and regional atmospheric modelling community of having a mosaic emission inventory of air pollutants that conforms to specific requirements: global coverage, long time series, spatially distributed emissions with high time resolution, and a high sectoral resolution. The mosaic approach of integrating official regional emission inventories based on locally reported data, with a global inventory based on a globally consistent methodology, allows modellers to perform simulations of a high scientific quality while also ensuring that the results remain relevant to policymakers. HTAP_v3.2, an ad-hoc global mosaic of anthropogenic inventories, is an update to the HTAP_v3 global mosaic inventory and has been developed by integrating official inventories over specific areas (North America, Europe, Asia including China, Japan and Korea) with the independent Emissions Database for Global Atmospheric Research (EDGAR) inventory for the remaining world regions. The results are spatially and temporally distributed emissions of SO 2 , NO x , CO, NMVOC, NH 3 , PM 10 , PM 2.5 , Black Carbon (BC), and Organic Carbon (OC), with a spatial resolution of 0.1 × 0.1° and time intervals of months and years covering the period 2000–2020 (https://doi.org/10.5281/zenodo.17086684, Crippa, 2025, https://edgar.jrc.ec.europa.eu/dataset_htap_v32, last access: 27 October 2025). The emissions are further disaggregated to 16 anthropogenic emitting sectors. This paper describes the methodology applied to develop such an emission mosaic, reports on source allocation, differences among existing inventories, and best practices for the mosaic compilation. One of the key strengths of the HTAP_v3.2 emission mosaic is its temporal coverage, enabling the analysis of emission trends over the past two decades. The development of a global emission mosaic over such long time series represents a unique product for global air quality modelling and for better-informed policy making, reflecting the community effort expended by the TF-HTAP to disentangle the complexity of transboundary transport of air pollution.

Guizzardi, Diego [European Commission, Ispra (Ital↗

Fifth NASA Goddard Conference on Mass Storage Systems and Technologies.

This document contains copies of those technical papers received in time for publication prior to the Fifth Goddard Conference on Mass Storage Systems and Technologies. As one of an ongoing series, this conference continues to serve as a unique medium for the exchange of information on topics relating to the ingestion and management of substantial amounts of data and the attendant problems involved. This year's discussion topics include storage architecture, database management, data distribution, file system performance and modeling, and optical recording technology. There will also be a paper on Application Programming Interfaces (API) for a Physical Volume Repository (PVR) defined in Version 5 of the Institute of Electrical and Electronics Engineers (IEEE) Reference Model (RM). In addition, there are papers on specific archives and storage products.

Kobler, Benjamin↗

Understanding the International Space Station Crew Perspective following Long-Duration Missions through Data Analytics & Visualization of Crew Feedback

The International Space Station (ISS) first became a home and research laboratory for NASA and International Partner crewmembers over 16 years ago. Each ISS mission lasts approximately 6 months and consists of three to six crewmembers. After returning to Earth, most crewmembers participate in an extensive series of 30+ debriefs intended to further understand life onboard ISS and allow crews to reflect on their experiences. Examples of debrief data collected include ISS crew feedback about sleep, dining, payload science, scheduling and time planning, health & safety, and maintenance. The Flight Crew Integration (FCI) Operational Habitability (OpsHab) team, based at Johnson Space Center (JSC), is a small group of Human Factors engineers and one stenographer that has worked collaboratively with the NASA Astronaut office and ISS Program to collect, maintain, disseminate and analyze this data. The database provides an exceptional and unique resource for understanding the "crew perspective" on long duration space missions. Data is formatted and categorized to allow for ease of search, reporting, and ultimately trending, in order to understand lessons learned, recurring issues and efficiencies gained over time. Recently, the FCI OpsHab team began collaborating with the NASA JSC Knowledge Management team to provide analytical analysis and visualization of these over 75,000 crew comments in order to better ascertain the crew's perspective on long duration spaceflight and gain insight on changes over time. In this initial phase of study, a text mining framework was used to cluster similar comments and develop measures of similarity useful for identifying relevant topics affecting crew health or performance, locating similar comments when a particular issue or item of operational interest is identified, and providing search capabilities to identify information pertinent to future spaceflight systems and processes for things like procedure development and training. In addition, the comments were scored for sentiment using a polarity scoring algorithm to identify both positive and negative comments for particular groups and clusters, allowing the team to make analytically informed decisions regarding future hardware and operating procedures. The use of polarity scoring with time series analysis was used to provide insight into how crew health and habitability is changing throughout various spaceflight increments or the station lifecycle as a whole. Finally, a visualization framework was developed to address the needs of the end users to search for and analyze comments by user, category or mission. This paper will discuss how the use of an analytical framework in conjunction with the current human interface, improved the understanding of crew perspective and shortened the time for analysis allowing for more informed decisions and rapid development of improvements. These methods are significantly optimizing the way that this valuable data can be assessed and applied to current and future spaceflight design and development. This collaboration allows the FCI OpsHab team to effectively analyze and share data in a more automated and timely fashion. Trends are no longer derived manually and can be illustrated effectively and accurately with these evolving techniques to an ever growing group of human spaceflight end users.

Bryant, Cody↗

Oak Ridge National Laboratory Pilot Demonstration of an Attestation and Anomaly Detection Framework using Distributed Ledger Technology for Power Grid Infrastructure

This report summarizes the design and pilot demonstration of a framework called Grid Guard that was created to provide increased data and device trustworthiness to electric grid devices by leveraging distributed ledger technology (DLT), specifically blockchain. Grid Guard contains a combination of core cryptographic methods such as the secure hash algorithm (SHA), and asymmetric cryptography, private permissioned blockchain, baselining configuration data, consensus algorithm (Raft) and the Hyperledger Fabric (HLF) framework. The system implements a low energy, fast, and robust enhancement to system trustworthiness within and across electric grid systems such as substations, control centers and metering infrastructures. Blockchain is a distributed database structured that provides a practically unalterable (immutable) timeline of stored transactions. By relying on hashing and the Raft consensus algorithm, if an entity tries to illegitimately alter a record at one instance of the database the other ledger nodes are not altered. They work to cross-reference each other and easily locate any incorrectly added data and remove it. The bulk raw data is stored in an off-chain storage (outside of the blockchain ledger) and a hash of this baseline data is stored in the Blockchain ledger via hashing windows of time-series and configuration data, after aggregation and filtering. The bulk off-chain data repository is then considered to be trust-anchored using the hashes stored in the blockchain. To secure the electric grid testbed devices and data, device configuration baselines were compared to those baselines that had been previously stored in the ledger. Statistical baselines for device configurations, network communication patterns, and high-speed sensor data are calculated and then stored off-chain and hashes stored in the ledger. Measurements such as three-phase voltage and current, frequency, breaker status, protection scheme settings, network configuration settings (and other device configuration artifacts) and network traffic features (packet interarrival times) are compared every minute or other selected time windows. During phase 1 of the Grid Guard DLT project different DLT technologies were studies, and an assessment was performed on DLT technology vulnerabilities, uses, and key characteristics. DLT consensus protocols were studies (e.g., RAFT, named after Reliable, Replicated, Redundant, And Fault-Tolerant). Also, cryptography, public, private and permissioned or permissionless systems were assessed. Grid Guard implements a permissioned private DLT. Consensus algorithm selection and choice of DLT implementation depended heavily on the use-case. For this use-case, parameters were selected to measure performance and existing tools for assessment. Benchmarking was performed theoretically and practically. During phase 2 hashed transactions/blocks were inserted into the ledger every second. During phase 2 of the Grid Guard DLT project, a prototype framework was developed and demonstrated for attestation of critical substation devices and data using precision timing systems that use PTP and IRIG-B protocols) on a testbed of operational devices that emulated a distribution substation, control center, and power metering infrastructure using real Operational Technology (OT). The testbed includes OT devices such as protective relays, human machine interfaces (HMI), and power meters. To determine when to collect and compare system and network baselines, an initial examination of an anomaly detection capability to identify malicious manipulation of data streams was conducted. The resulting anomaly detection was demonstrated in a set of experiments and leveraged to trigger device artifact attestation checks. Attestation checks occur against device configuration baselines when compared with the immutable blockchain-stored baselines, which provided a cryptographically supported means by which to store baselines. The electrical substation-grid testbed was created to test the Grid Guard framework. The testbed emulates the operations of a portion of a power grid and SCADA systems as closely as possible. The testbed integrates real protocols, mainly IEC 61850 standard protocols, such as the Sampled Value (SV) and the GOOSE protocols. The testbed also supports DNP3 and other layer 2 and layer 3 protocols such as Telnet, SSH, SFTP/FTP and other proprietary protocols needed to connect to industrial control system equipment. The testbed emulates real power conditions using the OpalRT hardware-in-the-loop (HIL) device which can create fault situations that cannot be easily tested on real systems. The electrical substation-grid testbed was created using real measurement, communication, and protection devices that electrical utilities commonly use.

24 POWER TRANSMISSION AND DISTRIBUTION↗

Discovery of 15 A-F Main Sequence Pulsating Star Candidates

Delta Scuti stars, spanning spectral types A to F with masses between 1.5 and 2.5 solar masses, exhibit a complex mix of radial and non-radial pressure modes. This study focuses on 15 Delta Scuti, Gamma Doradus, and Hybrid candidate stars using TESS satellite photometry data with a time series of exposures ranging from 20 to 600 seconds across different sky regions. Employing the prewhitening technique via fast Fourier transforms, significant frequencies are extracted from light curves. Three approximation methods are used to estimate critical stellar parameters such as density, radius, and mass. This research also verifies the variability of these stars, which are currently not classified as variable in databases like SIMBAD.

79 ASTRONOMY AND ASTROPHYSICS↗

Active Microwave Remote Sensing Observations of Weddell Sea Ice

Since July 1991, the European Space Agency's ERS-1 and ERS-2 satellites have acquired radar data of the Weddell Sea, Antarctica. The Active Microwave Instrument on board ERS has two modes; SAR and Scatterometer. Two receiving stations enable direct downlink and recording of high bit-rate, high resolution SAR image data of this region. When not in an imaging mode, when direct SAR downlink is not possible, or when a receiving station is inoperable, the latter mode allows normalized radar cross-section data to be acquired. These low bit-rate ERS scatterometer data are tape recorded, downlinked and processed off-line. Recent advances in image generation from Scatterometer backscatter measurements enable complementary medium-scale resolution images to be made during periods when SAR images cannot be acquired. Together, these combined C-band microwave image data have for the first time enabled uninterrupted night and day coverage of the Weddell Sea region at both high (25 m) and medium-scale (-20 km) resolutions. C-band ERS-1 radar data are analyzed in conjunction with field data from two simultaneous field experiments in 1992. Satellite radar signature data are compared with shipborne radar data to extract a regional and seasonal signature database for recognition of ice types in the images. Performance of automated sea-ice tracking algorithms is tested on Antarctic data to evaluate their success. Examples demonstrate that both winter and summer ice can be effectively tracked. The kinematics of the main ice zones within the Weddell Sea are illustrated, together with the complementary time-dependencies in their radar signatures. Time-series of satellite images are used to illustrate the development of the Weddell Sea ice cover from its austral summer minimum (February) to its winter maximum (September). The combination of time-dependent microwave signatures and ice dynamics tracking enable various drift regimes to be defined which relate closely to the circulation of the sea ice in response to current and wind forcing and iceberg barriers. These are closely related to continental-shelf or central basin regimes, in which tidal forcing or barotropic circulation patterns appear to influence the sea-ice motion, respectively. These regimes provide valuable information about the regions of most prolific ice growth and influence of ice conditions upon air-sea-ice exchange processes in the Weddell Sea.

Drinkwater, Mark R.↗

Large Eddy Simulation of Convective Heat Transfer in a Random Pebble Bed Using the Spectral Element Method

The development of fluoride-cooled high-temperature reactors has drastically increased the demand for an in-depth understanding of the heat transfer (HT) in packed beds cooled by liquid salts. The complex flow fields and space-dependent porosity found in a pebble bed require a detailed understanding to ensure the proper cooling of the reactor core during normal and accident conditions. As detailed experimental data are complicated to obtain for these configurations, high-fidelity simulation such as large eddy simulation and direct numerical simulation (DNS) can be employed to create a high-resolution heat transfer numerical database that can assist in addressing industrial-driven issues associated with the heat transfer behavior of fluoride-cooled high-temperature reactors. In this paper, we performed a series of large eddy simulation using computational fluid dynamics (CFD) code NekRS to investigate the heat transfer for a bed of 1741 pebbles. Further, the characteristics of the flow, such as average, rms, and time series of velocity and temperature, have been analyzed. Porous media averages have also been performed. The simulation results show a good agreement between non-conjugate heat transfer and conjugate heat transfer. The generated data will be used to benchmark heat transfer modeling methods and local maxima/minima of heat transfer parameters. It will also be used for supporting convective heat transfer quantification for Kairos Power and benchmarking lower fidelity models.

22 GENERAL STUDIES OF NUCLEAR REACTORS↗

Global Land Surface Soil Moisture Database Derived from IASI Measurements on Board MetOp Satellites

Global land surface soil moisture has been derived from MetOp IASI ultraspectral infrared measurements over the past 16 years. Monthly and spatially gridded soil moisture is produced to show some phenomena associated with its natural variability. This study has aimed to demonstrate that thermal infrared remote sensing data can be used for monitoring global surface environmental characteristics and associated change through the continuity observations provided by the MetOp series. The time-series of soil moisture can be used to estimate its associated trend.

Remote sensing↗

UCB-GLOBES: An open-access mass spectral database of identified and unidentified atmospheric organic compounds

Chemical characterization of atmospheric organic aerosols using gas chromatography with 70 eV electron ionization mass spectrometry (GC/EI-MS) has been used for decades in advancing molecular marker detection and identification, though primarily through suspect screening and/or targeted analyses. To advance non-targeted analyses of environmental samples, we have catalogued approximately 27 000 mass spectra (MS) of the trimethylsilyl derivatives of semi-volatile organic aerosol (OA) analytes in the open-access University of California Berkeley Goldstein Library of Organic Biogenic Environmental Spectra (UCB-GLOBES). Analytes were observed in ambient samples from the U.S. and the Central Amazon and/or laboratory simulations of secondary OA (SOA) formation. These samples are representative of OA under urban and biomass burning influences as well as SOA derived from biogenic precursors (e.g., isoprene, monoterpenes, sesquiterpenes) and biomass burning intermediates. MS are documented in UCB-GLOBES without regard to known chemical identity, annotated with extensive metadata such as sample source/experimental conditions, any structural information gained from MS analyses, and predicted chemical properties such as average carbon oxidation state and carbon number. UCB-GLOBES MS are compatible for importing into the NIST MS Search program, and we have also provided a Jupyter Notebook for MS visualization and comparisons. We demonstrate the utility of UCB-GLOBES through MS reanalyses of prior analytes observed in ambient data, finding a 20 % reduction in the number of analytes assigned to OA source categories reliant solely on time series correlation and an overall 11 % increase in new MS-based OA source categorization for the Southeast U.S. For 1513 analytes observed previously in the Central Amazon, we found 375 MS matches using UCB-GLOBES vs. 136 MS matches during prior analyses, representing a 14 % gain in newly confirmed or newly categorized OA species. While OA from laboratory oxidation experiments in UCB-GLOBES are highly diverse chemically, on average only 29 % of UCB-GLOBES MS have a mass spectral match to another MS entry in UCB-GLOBES and/or in databases of known compounds (i.e. NIST MS Database, Adams Essential Oil, MANE Flavor and Fragrance Company). This indicates that roughly 70 % of UCB-GLOBES MS are unique thus far, not observed more than once among the laboratory oxidation samples and ambient data in UCB-GLOBES MS. Further, only 18 % can be positively identified using these databases or known authentic standards. This points to a large gap between these laboratory simulations and ambient OA. Overall, the UCB-GLOBES database can be utilized for improving confidence in OA source categorization and/or identification, novel chemical marker discovery, tracking chemical diversity, de novo structure and properties prediction, and improving MS search and matching algorithms. This can ultimately inform future research priorities for the chemical characterization of atmospheric organic samples.

Mass spectrometry↗

Integrated Hourly Meteorological Database of 20 Meteorological Stations (1981-2022) for Watershed Function SFA Hydrological Modeling

This dataset contains (a) a script “R_met_integrated_for_modeling.R”, and (b) associated input CSV files: 3 CSV files per location to create a 5-variable integrated meteorological dataset file (air temperature, precipitation, wind speed, relative humidity, and solar radiation) for 19 meteorological stations and 1 location within Trail Creek from the modeling team within the East River Community Observatory as part of the Watershed Function Scientific Focus Area (SFA). As meteorological forcings varied across the watershed, a high-frequency database is needed to ensure consistency in the data analysis and modeling. We evaluated several data sources, including gridded meteorological products and field data from meteorological stations. We determined that our modeling efforts required multiple data sources to meet all their needs. As output, this dataset contains (c) a single CSV data file (*_1981-2022.csv) for each location (20 CSV output files total) containing hourly time series data for 1981 to 2022 and (d) five PNG files of time series and density plots for each variable per location (100 PNG files). Detailed location metadata is contained within the Integrated_Met_Database_Locations.csv file for each point location included within this dataset, obtained from Varadharajan et al., 2023 doi:10.15485/1660962. This dataset also includes (e) a file-level metadata (flmd.csv) file that lists each file contained in the dataset with associated metadata and (f) a data dictionary (dd.csv) file that contains column/row headers used throughout the files along with a definition, units, and data type. Review the (g) ReadMe_Integrated_Met_Database.pdf file for additional details on the script, methods, and structure of the dataset.The script integrates Northwest Alliance for Computational Science and Engineering’s PRISM gridded data product, National Oceanic and Atmospheric Administration’s NCEP-NCAR Reanalysis 1 gridded data product (through the `RCNEP` R package, Kemp et al., doi:10.32614/CRAN.package.RNCEP), and analytical-based calculations. Further, this script downscales the input data into hourly frequency, which is necessary for the modeling efforts.

54 ENVIRONMENTAL SCIENCES↗