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Legacy Survey of Space and Time Data Preview 2: visit_summary dataset type

We present Rubin Data Preview 2 (DP2), the second data preview from the NDF- DOE Vera C. Rubin Observatory. Data Preview 2 (DP2) comprises coadds, detection catalogs, and ancillary data products; and when fully released will also include single-epoch images and difference images. DP2 is derived from observations acquired by the LSST Science Camera (LSSTCam) on the Simonyi Survey Telescope at the Summit Facility on Cerro Pachón, Chile, primarily during the on-sky commissioning campaign between 2025-04-16 and 2025-09-21, supplemented by observations taken between 2025-10-25 and 2026-01-06 that overlap the commissioning footprint. The DP2 footprint comprises the Science Validation wide-area survey, five Deep Drilling Fields, and a number of targeted small-field regions, including Trifid and Lagoon, Prawn, M49, and New Horizons, all observed as part of the Rubin First Look campaign. Each field was imaged in up to six broad photometric bands, ugrizy, and coadded to produce deep imaging covering an estimated 3,000 deg2. The addition of single- visit-only areas expands the total DP2 footprint to an estimated 15,000 deg2, with coverage in at least one filter. The median per-visit PSF FWHM across the wide-area survey ranges from 1.17 arcsec in the z band to 1.26 arcsec in g and r bands. The deepest field, reaches estimated coadded 5σ depths of u=26 mag, g=26.8 mag, r=26.3 mag, i=26.1 mag, z=25.3 mag, y=23.9 mag. Based on a roughly five-month primary observing baseline and covering only part of the eventual LSST footprint, DP2's area, depth, and multiband coverage nonetheless support a broad range of early science investigations ahead of LSST Data Release This dataset is a subset of the full data release consisting of the visit_summary dataset type. These are metadata summarizing a visit. This release contains 28,698 datasets of this type.

79 ASTRONOMY AND ASTROPHYSICS↗

PFLOTRAN modeling data and scripts associated with “Refining the Hydrogeologic Framework of a Large River Corridor Model Using Waterborne Transient Electromagnetics”

NOTE: The manuscript associated with this data package is currently in review. The data may be revised based on reviewer feedback. Upon manuscript acceptance, this data package will be updated with the final dataset and additional metadata. This data package is associated with the publication “Refining the Hydrogeologic Framework of a Large River Corridor Model Using Waterborne Transient Electromagnetics” submitted to Water Resources Research (Terry et al. 2025). The data package contains the groundwater modeling dataset from PFLOTRAN software. It includes the python script for mesh generation, boundary condition setting, PFLOTRAN input deck formation and postprocessing. It couples groundwater flow and species transport for Hanford Reach river corridor and pipelines the model generation and processing. This model can be used to easily generate the model and analysis for Hanford site. It can also be adjusted to other hydrologic area with ease. For details on how to navigate data packages generated by this project, see https://data.ess-dive.lbl.gov/portals/PNNLRiverCorridorSFA/About. The data package consists of 6 folders: (1) “data” contains all necessary data as input and intermediate data for processing; (2) “mesh” contains all mesh related files to generate mesh in Hanford Reach river corridor; (3) “model_run” contains the generated script for PFLOTRAN modeling; (4) “notebooks” contains all the Python script to generate the model; (5) “output” contains all the output from the computation; (6) “postprocessing” contains the Python script to generate scientific figure for manuscript. All files are .csv (comma-separated values), .h5 (HDF5 format), .in (input files), .ipynb (Jupyter notebooks), .p (Python pickle), .png (images), .PNG (images), .py (Python scripts), .pyc (Python bytecode), .r (R scripts), .sh (shell scripts), .txt (text files), .vtu (3D mesh/visualization format), .xz (compressed archive), or .zip (compressed archive).

54 ENVIRONMENTAL SCIENCES↗

Topological Analysis of The SPOKE Graph

The SPOKE graph [2, 6] is a sparse decorated semantic graph representing a collection of knowledge collected in many scientific databases from the fields of healthcare, biochemistry, chemistry, biology, et cetera. This knowledge graph is stored as a relational dataset decorated with metadata on each constituent vertex and edge. Formally, the graph is G(V, E, D), where V is a set of n vertices V := {1, ..., n} and edges of the form (i, j) ϵ E for i, j ϵ V, and table D that for any item in V υ E stores unstructured data such as vertex/edge type, nature of a relationship, et cetera. D(i) = {data involving vertex i ϵ V}, and D(i, j) = {data involving edge (i, j) ϵ E}. Here, we treat the graph as undirected in the sense that a direct relationship for (i, j) causes a (possibly opposite) reverse direct relationship for (j, i). The SPOKE graph G(V, E, D) is formed by processing a collection of relational datasets from medicine, chemistry, and biology, connecting many entities. Here, we analyze an instance from 2019, Spoke-20190707, where a graph file contains 6.16M edges and associated metadata and a vertex file contains 2.15M vertices and the associated metadata. There are 12 different types of vertex entities; all edge types used are implicit (see §2). There is other metadata in D on edges and vertices, but we just use the topology and the vertex labels in this report. SPOKE is growing as more knowledge is gained and more datasets are added. SPOKE is likely to grow 10x during the next phase of this project, and we therefore would like to consider topoligical analysis techniques that are scalable to several orders of magnitude larger than the current dataset (say >1B edges).

59 BASIC BIOLOGICAL SCIENCES↗

Machine learning predictions of near-surface permafrost extent at Teller 27, Teller 47, and the Kougarok 64 Hillslope sites on the Seward Peninsula, Alaska: Supporting Data

Geophysical surveys were conducted at the NGEE Arctic Teller mile marker 27 site, Teller mile marker 47 site, and Kougarok mile marker 64 site during the summers of 2018, 2019, and 2021. Additional data was collected at Teller mile marker 47 during September 2021 and August 2022. These surveys were used to identify locations of near-surface permafrost during the period of maximum seasonal thaw depth for ground truth data used in machine learning predictions of near-surface permafrost extent at each site. This dataset contains CSV files of ground truth observations of near-permafrost presence or absence for each site, where PF = 1 indicates permafrost presence and PF = 0 indicates permafrost absence. The dataset also includes 2 sets of binary rasters (WGS84 UTM zone 3) of permafrost extent for each site using 1) all of the training data and 2) the transferred model. For both sets of rasters, 0 = non-permafrost and 1 = permafrost. Included are 6 *.tif files and 5 *.csv files that include a data dictionary (dd.csv) and file-level metadata (flmd.csv). This dataset is in support of the paper "Machine learning-derived high-resolution maps of near-surface permafrost for three watersheds on the Seward Peninsula, Alaska" that is in review (May 2023). The Next-Generation Experiments: Arctic (NGEE Arctic), a research effort to reduce uncertainty in Earth System Models by developing a predictive understanding of carbon-rich Arctic ecosystems and feedbacks to climate. NGEE Arctic was supported by the Department of Energy's Office of Biological and Environmental Research. The NGEE Arctic project had two field research sites: 1) located within the Arctic polygonal tundra coastal region on the Barrow Environmental Observatory (BEO) and the North Slope near Utqiagvik (Barrow), Alaska and 2) multiple areas on the discontinuous permafrost region of the Seward Peninsula north of Nome, Alaska. Through observations, experiments, and synthesis with existing datasets, NGEE Arctic provided an enhanced knowledge base for multi-scale modeling and contributed to improved process representation at global pan-Arctic scales within the Department of Energy's Earth system Model (the Energy Exascale Earth System Model, or E3SM), and specifically within the E3SM Land Model component (ELM).

54 ENVIRONMENTAL SCIENCES↗

Data for "Depth of nutrient uptake by deep-rooted plants is regulated by water availability"

The data set consists of strontium (Sr) isotope ratios (87Sr/86Sr), water isotopes, soil cation concentrations, soil water potential sensor data, and results of 87Sr/86Sr mixing model. The plant canopy size files include the dataset of canopy dimension of sagebrush, lupine, and sunflower. The soil and plant ICPMS (Inductively Coupled Plasma Mass Spectrometry) data file includes both of 87Sr/86Sr, and cation concentration dataset from soil exchangeable pool, apatite pool, silicate extract, atmospheric rain deposition, and plant leaf and stem tissues. The plant dendrochronology file includes the dendrochronogical ring width of several sagebrush, and dendrochemical sample data includes the 87Sr/86Sr for each separated growth ring. The modeling result gives the proportion of nutrient sources of each plants (based on their 87Sr/86Sr in leaf tissues and growth rings) from atmospheric deposition and mineral weathering. Soil water potential data includes continuous collection of soil water potential dataset at 2 depths (30 cm and 60 cm, from Nov 24 - Jun 25) of the sampling site. All the samples were collected from 2 sampling campaign June and July 2023, and rain water is a separate sampling from Aug - Sept 2023, at north-facing hillslope near pumphouse site. The data showed that the depth of cation nutrient acquisition is thus tightly coupled with, and likely determined by, water availability in soil, saprolite and bedrock. The enhanced uptake of cations and water from regions of mineral weathering could confer plant and ecosystem resilience during low water years and may impact the rate of bedrock weathering and watershed chemistry during drought. This dataset includes a file-level metadata (flmd.csv) file that lists each file contained in the dataset with associated metadata; a data dictionary (dd.csv) file that contains column/row headers used throughout the files along with a definition, units, and data type; a location metadata file (locations.csv); and a samples metadata file (samples.csv). All files are provided as comma-separated values (CSV) files (.csv). This work was supported by the Watershed Function Science Focus Area at Lawrence Berkeley National Laboratory funded by the US Department of Energy, Office of Science, Biological and Environmental Research under Contract No. DE-AC02-05CH11231.

54 ENVIRONMENTAL SCIENCES↗

Surface Water Quality Data from Beaver-Impacted Streams; Trail Creek and East River, Colorado 2025

This data package contains surface water chemistry measurements collected in 2025 to evaluate how beaver damming and low-tech process-based stream restoration influence water quality and metal mobility in mountainous headwater systems of the Upper Colorado River Basin. Sampling was conducted at Trail Creek (Taylor Park watershed, Colorado), a tributary undergoing restoration through installation of low-tech process-based structures (i.e., beaver dam analogs), and at off-channel beaver ponds within the East River floodplain (East River watershed, Colorado). Samples were collected along longitudinal transects spanning upstream control reaches, beaver-influenced ponded reaches, and downstream segments. Additional samples were collected from near-surface pore waters within a beaver dam seepage face. The dataset includes concentrations of major and trace elements measured by inductively coupled plasma–mass spectrometry (ICP-MS) and inductively coupled plasma–optical emission spectrometry (ICP-OES), major anions measured by ion chromatography (IC), and dissolved organic carbon (DOC; reported as non-purgeable organic carbon, NPOC). Samples were size-fractionated at 0.45 micrometers (µm), 0.22 µm, and 0.02 µm to distinguish particulate (>0.45 µm), colloidal (0.22–0.02 µm), and dissolved (<0.02 µm) fractions. The data package consists of comma-separated value (.csv) files containing tabulated chemical concentration data, sample metadata (site identifiers, geographic coordinates, sampling dates, fraction type), and quality control flags. All files are provided in open, non-proprietary formats that can be accessed using standard data analysis software such as Microsoft Excel, R, Python, MATLAB, or other programs capable of reading .csv files. Units, detection limits, and analytical methods are documented in accompanying metadata files. The dataset is designed to support analyses of (1) how beaver impoundment and restoration structures alter elemental partitioning and transport, (2) the role of iron and organic carbon in mediating trace metal mobility, and (3) reach-scale changes in water quality across restoration gradients. This work was supported by the Watershed Function Science Focus Area at Lawrence Berkeley National Laboratory funded by the US Department of Energy, Office of Science, Biological and Environmental Research under Contract No. DE-AC02-05CH11231. Part of this work was performed at SLAC Accelerator Laboratory funded by the US Department of Energy, Office of Science, Biological and Environmental Research under Contract No. DE-AC02-76SF00515.

Anions↗

A three-year dataset supporting research on building energy management and occupancy analytics

Abstract This paper presents the curation of a monitored dataset from an office building constructed in 2015 in Berkeley, California. The dataset includes whole-building and end-use energy consumption, HVAC system operating conditions, indoor and outdoor environmental parameters, as well as occupant counts. The data were collected during a period of three years from more than 300 sensors and meters on two office floors (each 2,325 m 2 ) of the building. A three-step data curation strategy is applied to transform the raw data into research-grade data: (1) cleaning the raw data to detect and adjust the outlier values and fill the data gaps; (2) creating the metadata model of the building systems and data points using the Brick schema; and (3) representing the metadata of the dataset using a semantic JSON schema. This dataset can be used in various applications—building energy benchmarking, load shape analysis, energy prediction, occupancy prediction and analytics, and HVAC controls—to improve the understanding and efficiency of building operations for reducing energy use, energy costs, and carbon emissions.

24 POWER TRANSMISSION AND DISTRIBUTION↗

NASA GeneLab Space Omics Database: Expanding from Space to Ionizing Radiation Data on the Ground

NASA GeneLab is an open-access repository for omics datasets generated by biological experiments conducted in space or ground experiments relevant to spaceflight (e.g. simulated cosmic radiation, simulated microgravity, bed rest studies). The GeneLab Data Systems (GLDS) version 4.0 will be available on October 1st 2019, and will provide a state-of-the-art bioinformatics platform for the space biology and radiation communities to upload their data into an omics data commons, to process their data with vetted standard workflows and to compare with existing analyses. Started in 2015 as a repository designed to archive omics data from space experiments, GeneLab has expanded its scope to all ionizing radiation omics experiments conducted on the ground and has put considerable effort in providing carefully characterized radiation metadata on all datasets. GeneLab is also providing processed data derived from the raw data covering a large spectrum of omics (genome, epigenome, transcriptome, epitranscriptome, proteome, metabolome) to help users explore important questions: 1) Which genes or proteins are expressed differently in space for various living organisms? 2) What specific DNA mutations or epigenetic changes happen in space or after exposure to ionizing radiation? and 3) How does genetics affect these responses? Processed data available on GeneLab are derived by standard data analysis workflows vetted by hundreds of scientists who volunteered to join one of the four GeneLab Analysis Working Groups (Animal AWG, Plant AWG, Microbe AWG, Multi-Omics AWG). In this presentation, we will discuss how to bridge the gap between irradiation studies performed on earth and biological experiments conducted in space since the early 1990's. We will discuss how radiation dosimetry was estimated for datasets derived from samples collected during the Space Shuttle era on the International Space Station and on other orbiting platforms. Finally, we will address future strategies regarding dose monitoring in future missions into space, inter-agency efforts to unify data under one umbrella, and knowledge dissemination across the radiation research community and the space biology community.

open-science↗

GeneLab: A Systems Biology Platform for Omics Analysis

NASA GeneLab is an open-access repository for omics datasets generated by biological experiments conducted in space or experiments relevant to spaceflight (e.g. simulated cosmic radiation, simulated microgravity, bed rest studies). The GeneLab Data Systems (GLDS) version 4.0 will be available on October 1st 2019, and will provide the latest in terms of professional state-of-the-art bioinformatics platform for the space biology and radiation community to upload their data into an omics data commons, to process their data with vetted standard workflows and to compare to existing analyses. Started in 2015 as a repository designed to archive omics data from space experiments, GeneLab has expanded its scope to all ionizing radiation omics experiments conducted on the ground and has put considerable effort in providing carefully characterized radiation metadata on all dataset. GeneLab is also providing processed data derived from the raw data covering a large spectrum of omics (genome, epigenome, transcriptome, epitranscriptome, proteome, metabolome) to help users explore important questions: 1) Which genes or proteins are expressed differently in space for various living organisms? 2) What specific DNA mutations or epigenetic changes happen in space or after exposure to ionizing radiation? and 3) How does genetics affect these responses? Processed data available on GeneLab are derived by standard data analysis workflows vetted by hundreds of scientists who volunteered to join one of the four GeneLab Analysis Working Groups (Animal AWG, Plant AWG, Microbe AWG, Multi-Omics AWG). In this presentation, we will discuss how to bridge the gap between irradiation studies performed on earth and biological experiments conducted in space since the early 1990's. We will discuss how radiation dosimetry was estimated for datasets derived from samples collected during the Space Shuttle era or on the International Space Station. Finally, we will address future strategies regarding dose monitoring in future missions into space, inter-agency efforts to unify data under one umbrella, and knowledge dissemination across the radiation research community and the space biology community.

open-science↗

Beyond Fair: Engagement, Data Usability, and Open Community Productivity through the NASA Open Science Data Repository

The FAIR principle (findable, accessible, interoperable, and reusable) governs the storage and sharing of NASA space biology and health data[1]. These guiding principles maximize reuse of data and the reproducibility of scientific findings. The NASA Open Science Data Repository (OSDR; an expansion of NASA GeneLab) was built on the FAIR principles and houses over 500 studies and close to 1000 datasets from decades of space life sciences experiments. OSDR embodies the FAIR principles through data governance that includes mediated, embargoed, and fully open access data. The FAIR data governance principles were recently proposed to be expanded to encompass a FAIREST framework for assessing research data repositories (FAIR + Engagement, Social connections, and Trust)[2]. FAIREST emphasizes the importance of data repositories engaging with the scientific community and gaining the trust of researchers regarding data quality. Trust also refers to the TRUST principles developed for assessment of digital repositories: Transparency, Responsibility, User Focus, Sustainability, Technology[3]. We present the “Open Science for Life in Space” Analysis Working Groups (AWGs) as evidence regarding the power of engagement, social connections, and trust which has enhanced OSDR’s capabilities and productivity. AWG members engage in two main activities. One, members provide feedback on OSDR scientific standards for data ingestion, curation, and reuse (study, subject and assay metadata; processing pipelines; dataset formats and uniformed structures for machine-readability). Two, AWG members collaborate to mine-reuse OSDR data to conduct scientific analysis. With nearly 800 active members, the AWGs have resulted in 32 publications re-using OSDR data and contributed many papers in two major special issues in Cell (2020) and Nature (2024). AWGs also serve as networking groups, facilitate social connections between researchers at all levels of experience, and also have a social online ‘Forum’ used to keep members informed on projects and opportunities. This community-centric, productive, and trustworthy data culture has resulted in a broader effect with international space agencies, academics, and the commercial space sector wanting to submit their data to OSDR. Ten studies of Inspiration 4 data were recently publicly released by OSDR, as were some JAXA human data. Coming up soon in OSDR are data submissions from the European Space Agency, Virgin Galactic PIs, and SpaceX Polaris Dawn. A major benefit of OSDR is the array of standardized and uniformly formatted data (which was developed through AWG member consensus), from which visualization tools, analysis tools, and machine learning models can be built or trained. This talk will cover the Multi-Study Visualization Tool, the Environmental Data Application, RadLab, and a UCSF-NSF funded knowledge graph biomedical health discovery tool ‘SPOKE’ currently being integrated with OSDR. OSDR also provides training programs in bioinformatics and machine learning to improve the scientific community’s awareness of data availability and to boost their ability to perform data analysis. The increasing engagement of the scientific community and the public with technologies powered by artificial intelligence (AI) heightens the need for data analysis to be transparent. The AI for Life in Space initiative leverages the data products provided in OSDR to train AI models, with an emphasis on explainable and trustworthy AI, which would not be possible without FAIR data and metadata. Overall, here we will demonstrate the importance for NASA life sciences data repositories to adhere to the FAIREST framework, by providing examples and success stories from different aspects of OSDR.

data↗

Soil moisture and temperature from 2019 to 2024 along northeast- and southwest-facing hillslopes at the Lower Montane site in the East River Watershed, Colorado

Soil moisture, temperature, and electrical conductivity have been monitored at multiple depths (between 10 and 50 cm) at 4 locations along a northeast-facing slope and 3 locations on the opposite southwest-facing slope at the Lower Montane site in the East River Watershed, Colorado, from Oct 2019 to Oct 2024. The purpose of this data is to inform hydro-biogeochemical analyses for the Watershed Function Scientific Focus Area (SFA). Two locations on the northeast-facing slope were reinstalled in 2020 due to damage from wildlife, and thus data for these sites are provided in two distinct files. Overall, the data are reported in 9 CSV files containing the measurements, and the locations are provided in the Sensor_Location.csv file. There is a total of 10 *.csv data files and 3 *.csv metadata files. Older datasets associated with the northeast-facing slope are provided in another archive (see reference). These data products are part of the Watershed Function Scientific Focus Area collection effort to further scientific understanding of biogeochemical dynamics from genome to watershed scales. Feel free to contact the author with any questions or collaboration interests.

54 ENVIRONMENTAL SCIENCES↗

Videos, photos, and AI-derived grain size data associated with “High-throughput AI Video Surveys Enable Reproducible Multiscale Sediment Size Mapping, with Implications for Hydrobiogeochemical Parameterization”

NOTE: The manuscript associated with this data package is currently in review. The data may be revised based on reviewer feedback. Upon manuscript acceptance, this data package will be updated with the final dataset and additional metadata. This data package is associated with the manuscript “High-throughput AI Video Surveys Enable Reproducible Multiscale Sediment Size Mapping, with Implications for Hydrobiogeochemical Parameterization” under review. This data package includes five data types: 1) raw photos and videos from drone survey and walking smartphone surveys; 2) images derived from raw videos; 3) manual labeling of reference scales; 4) metadata for all images and photo resolution derived from artificial intelligence (AI) models or manual labels, 5) grain size data obtained from AI models for all photos, 6) metadata and grain size data after quality control, 7) summaries of sample efficiency for all data, and 8) computational fluid dynamics (CFD) data used to support hydro-biogeochemical (HBGC) parameter estimation. Such data is used to 1) demonstrate significant improvements in accuracy, efficiency, and quality control for grain size data collection with the help of AI models, 2) study the spatial heterogeneity of grain size and observation reproducibility based on tens of thousands of data points generated by the AI models, and 3) evaluate the impacts of grain size heterogeneity on key HBGC parameters across sediment-to-reach and hourly-to-yearly scales. In particular, the data package contains 116 folders and 179696 files. The files include 41 videos in .mov format, 64047 photos in .jpg format, 13541 video-derived photos in .png format, 12747 segmentation mask data in .tif format, 12747 segmentation data in .json format, 24771 .csv files that with metadata and grain size for each individual photo as well as water depth and velocity data from CFD and observation, 51791 .txt files of raw AI predicted labels, and 11 flight record data in .srt format. The summary for all metadata and grain size statistics information is included in “Scales_V3_NG.csv” and “Statistics_V3_NG.csv”. The summary for data that pass data quality control (QC) level 0-2 is included in “QCStatistics_V3_NG.csv”. The QC level 0 represents photos whose photo resolution is positive, excluding photos that miss reference scale. The QC level 1 means reference scale circularity uncertainty is less than 5% for smartphone images while representing photo resolution is larger than 0.44 mm/pixel for drone images. The QC level 2 means excluding photos whose grain number is less than 100, a minimum number of grains recommended by classic literature. The summary for each video’s name, length, frame rates, survey area, grain number, survey efficiency, etc. can be found in “QCSummary_V3_NG.csv”. The summary for site name, GPS coordinates, and number of images at each site can be found in “SitesSummary_V3_*.csv” files. Overall computational efficiency summary is reported in Table 4 of accompanying manuscript. Additionally, the nitrate concentration data used in this work was downloaded from an existing dataset published on ESS-DIVE (Boat-Dragged Sensor Hanford Reach.csv; Conner A. et al., 2020). We thank the United States Forest Service, Washington Department of Fish and Wildlife, Washington Department of Natural Resources, Cowiche Canyon Conservatory, Port of Benton, and the Confederated Tribes and Bands of the Yakama Nation for access to field locations where the data were collected. We also thank the Yakama Nation Tribal Council and Yakama Nation Fisheries for working with us to facilitate data collection and optimization of data usage according to their values and worldview.

54 ENVIRONMENTAL SCIENCES↗

Data, model inputs, and analysis scripts associated with a manuscript on stream intermittency controls across spatial scales in Pacific Northwest watersheds

NOTE: The manuscript associated with this data package is currently in review. The data may be revised based on reviewer feedback. Upon manuscript acceptance, this data package will be updated with the final dataset and additional metadata. This data package is associated with the manuscript "Hydroclimatic Memory and Watershed Template Shape Stream Intermittency: Multi-scale Attribution Using Process-based Simulation and Explainable ML" by Niroula et al. (2026), submitted to Water Resources Research (WRR). The study investigates the dominant controls on stream intermittency across local, reach, and watershed scales using a coupled process-based simulation and explainable machine-learning framework. Long-term daily simulations from the Advanced Terrestrial Simulator (ATS) were used to generate wetness states and ponded-depth responses over river-corridor cells. These ATS outputs were then aggregated across scales and used to train XGBoost (eXtreme Gradient Boosting) models. SHAP (SHapley Additive exPlanations) was applied to quantify the relative importance of hydroclimatic forcings, watershed template attributes, and antecedent-memory effects in shaping intermittency behavior. The analysis is carried out for three contrasting Pacific Northwest watersheds: Oak Creek (OCW), American River Watershed (ARW), and H.J. Andrews (HJA). Across these testbeds, the package contains ATS-ready watershed inputs, ATS run configuration and selected output files, model-evaluation data products, intermittency-analysis datasets, machine-learning target-feature tables, SHAP outputs, and notebooks used to organize, analyze, and visualize results. At a high level, the package documents a workflow in which ATS provides the physically based simulation backbone and explainable machine learning is used as a post-processing attribution tool. The contents are intended to support interpretation of the manuscript figures and results, provide context for how intermittency metrics were generated at multiple scales, and preserve the key artifacts needed to understand and reuse the analysis workflow. The package contains a high-level directory summary file (`summary.txt`) and four main content folders (1) `evaluation_plots` contains evaluation figures and supporting evaluation datasets; (2) `intermittency_plots` contains intermittency-focused analysis notebook and prepared datasets; (3) `ml-training-and-shap_values_plots` contains ML training inputs, SHAP outputs, and figure-generation notebooks; and (4) `watershed_mesh_and_ats_input` contains ATS model setup materials, forcing inputs, geometry, and selected run files. More specifically, the `evaluation_plots` folder contains the notebook used for ATS evaluation plotting and site-specific evaluation datasets. These include evapotranspiration and water-balance products for three watersheds, as well as an Oak Creek field-measurement discharge file. The `intermittency_plots` folder contains the notebook used for intermittency analysis and the prepared datasets used to analyze intermittent and non-intermittent wetness behavior across the study watersheds. The `ml-training-and-shap_values_plots` folder contains notebooks and outputs for the machine-learning and explainability workflow. This includes the main XGBoost and SHAP notebook(s), a beeswarm plotting notebook, target-feature tables for machine-learning training, SHAP summary tables, and per-sample SHAP value archives. The `watershed_mesh_and_ats_input` folder contains ATS-related watershed inputs and supporting materials. This includes mesh and shape products, ATS-readable LAI and meteorological forcing inputs, selected ATS spinup and transient-run files, and a watershed workflow example notebook. Subdirectories are organized by watershed where applicable.All files are .cpg (codepage files), .csv (comma-separated values), .dbf (database files), .exo (Exodus mesh format), .h5 (HDF5 format), .ipynb (Jupyter notebooks), .pkl (Python pickle), .prj (projection files), .sh (shell scripts), .shp (shapefile geometry), .shx (shapefile index), .txt (text files), or .xml (markup data).

Advanced Terrestrial Simulator↗

Meteorological and hydrological parameters for 17 locations of meteorological stations of the East River Watershed

The Data Package includes a set of csv files of input meteorological parameters for locations of 17 meteorological stations within the East River watershed. These meteorological datasets were downloaded from the (1) PRISM database--monthly precipitation, air temperature (minimum, mean, and maximum), vapor pressure deficit (minimum and maximum), and dewpoint temperature, and (2) NCEP/NCAR Reanalysis database – wind database. The datasets were used for calculations of the Potential Evapotranspiration (ETo), Actual Evapotranspiration (ET), Standard Precipitation Index (SPI) , Standard Evapotranspiration-Precipitation Index (SPEI) for the period from 1966 to 2021. The main research questions addressed are: the evaluation of the long-term temporal trends of climatic parameters, hierarchical clustering, and areal mapping/zonation of the East River watershed. Calculations were conducted in the Rstudio environment. The dataset additionally includes a file-level metadata (flmd.csv) file that lists each file contained in the dataset with associated metadata; and a data dictionary (dd.csv) file that contains column/row headers used throughout the files along with a definition, units, and data type.The input datasets were downloaded from (a) PRISM database (the Northwest Alliance for Computational Science and Engineering at the Oregon State University), and (b) NCEP/NCAR Reanalysis database.

54 ENVIRONMENTAL SCIENCES↗

Capturing, Analyzing, Maintaining, and Disseminating Shape Memory Material Data Between Information Management Systems

With an increased demand on reducing the time, cost, and effort to develop new materials, Integrated Computational Materials Engineering (ICME) has received widespread attention in various engineering disciplines as a catalyst for significantly reducing experimental testing during the material design process. An ICME approach to design can enable ‘fit-for-purpose’ materials to be realized in engineering applications by incorporating well-understood process-property-performance relationships between the various length and time scales in a material’s structure, enabling material optimization. However, such an approach requires validated multiscale models at the various length scales for a material, which in turn requires a large amount of data, a robust means of storing the data, and the ability to link data to developed material models. The NASA Vision 2040 [1] has identified nine key elements to enabling ICME approaches in system level design, with one being “Data, Information, and Visualization”, thus outlining the importance of a robust information management system for ICME. As the relationship between microstructure, properties, and material performance become better understood and incorporated into multiscale models that can be leveraged in application design, the emergence of new materials with application-driven properties can be realized. One such new material class that has seen growing attention are shape memory materials (SMM), in which a material can transition between a deformed and undeformed state via a reversible phase transformation when subject to a thermal, mechanical, or magnetic load [2]. SMMs have been used widely in aerospace and biomedical industries, including applications such as actuators, low-shock mechanisms, medical staples, braces, and stents [3, 4]. These materials exhibit unique behavior due to their ability to transition between phases, and thus the mechanisms that enable this transition must be captured in a data information management system and incorporated into SMM material models. At NASA Glenn Research Center, the Shape Memory Materials Database (SMMD) Tool has been developed to capture the necessary information that governs SMM material behavior and provide users the ability to select and visualize various SMMs for a specific application [5]. The database contains point-wise data for published SMM materials, along with the pedigree metadata for traceability necessary for a robust information management system. The database is also capable of storing in-house test data performed at NASA GRC by interacting with the developed Shape Memory Alloy (SMA) Analytics tool to extract the necessary point-wise values and populate the database. Although the SMMD Tool offers its users a single, authoritative source for SMM material data that is critical for model development and material design, the full material pedigree of the in-house test data for SMMs is not currently captured and is out of the scope for the SMMD tool. In this work, the schema for capturing SMM test data within the larger NASA GRC ICME Schema [6, 7, 8, 9] will be developed and implemented for thermomechanical tests conducted at NASA GRC. The developed schema will not only store the relevant data needed for the SMMD tool, but also the material pedigree (i.e., production of the bulk material, bulk material analysis, sample cut-out diagrams, sample fabrication procedure, etc.), test pedigree (i.e., test equipment used, measurement systems used, raw test data), and analysis pedigree (i.e., how the data in the SMMD tool is calculated). Furthermore, a Python-based framework will be developed to seamlessly interact between the SMA Analytics and SMMD tools, which will write the full dataset and associated metadata to the GRC Information Management System before passing the required point-wise data to the SMMD tool. Data informatics is a key element of the NASA Vision 2040, which requires not only that data is stored and maintained throughout the material lifecycle, but that the data is also accessible and reusable such that material development efforts can be minimized. Therefore, for an ICME design approach to be realized, a centralized information management system that drives the ICME process must be able to communicate with other databases. The work that will be presented in this presentation will therefore not only demonstrate the ability of NASA GRC’s information management system to capture SMM data, but also its ability to interact with pre-existing tools specialized for such materials.

Data management↗

Electricity and natural gas tariffs at United States wastewater treatment plants

Abstract Wastewater treatment plants (WWTPs) are large electricity and natural gas consumers with untapped potential to recover carbon-neutral biogas and provide energy services for the grid. Techno-economic analysis of emerging energy recovery and management technologies is critical to understanding their commercial viability, but quantifying their energy cost savings potential is stymied by a lack of well curated, nationally representative electricity and natural gas tariff data. We present a dataset of electricity tariffs for the 100 largest WWTPs in the Clean Watershed Needs Survey (CWNS) and natural gas tariffs for the 54 of 100 WWTPs with on-site cogeneration. We manually collected tariffs from each utility’s website and implemented data checks to ensure their validity. The dataset includes facility metadata, electricity tariffs, and natural gas tariffs (where cogeneration is present). Tariffs are current as of November 2021. We provide code for technical validation along with a sample simulation.

29 ENERGY PLANNING, POLICY, AND ECONOMY↗

Atomistic Simulation of Glasses and Amorphous Materials: Challenges and Opportunities for the Next Decade

Atomistic simulations have become indispensable tools for understanding glass structure, dynamics, and properties, yet persistent challenges limit their predictive power. This perspective examines three interconnected issues, namely glass formation procedures, interatomic potential development, and machine learning applications, which emerged from the 5th International Workshop on Challenges of Atomistic Simulations of Glasses and Amorphous Materials. We identify convergent community priorities for (i) standardized validation protocols, (ii) curated benchmark datasets with complete metadata, and (iii) open repositories for glasses. A systematic was forward is provided by a hierarchical validation framework for assessing the structural fidelity, property prediction, and behavioral realism of simulation techniques. Looking ahead, transformative advances are promised by the fusion of classical techniques with machine learning based approaches, for instance, by integrating swap Monte Carlo with machine-learning (ML) potentials, leveraging foundation models through transfer learning, and finetuning ML potentials with experimental data. Progress depends on the community committing to validated models, reproducible protocols, and sustained data sharing.

Krishnan, N. M. Anoop↗

Machine learning model inputs, outputs, and scripts associated with “Artificial intelligence-guided iterations between observations and modeling significantly improve environmental predictions”

NOTE: The manuscript associated with this data package is currently in review. The data may be revised based on reviewer feedback. Upon manuscript acceptance, this data package will be updated with the final dataset and additional metadata. This data package is associated with the manuscript “Artificial intelligence-guided iterations between observations and modeling significantly improve environmental predictions” (Malhotra et al., in prep). This effort was designed following ICON (integrated, coordinated, open, and networked) principles to facilitate a model-experiment (ModEx) iteration approach, leveraging crowdsourced sampling across the contiguous United States (CONUS). New machine learning models were created every month to guide sampling locations. Data from the resulting samples were used to test and rebuild the machine learning models for the next round of sampling guidance. Associated sediment and water geochemistry and in situ sensor data can be found at https://data.ess-dive.lbl.gov/datasets/doi:10.15485/1923689, https://data.ess-dive.lbl.gov/datasets/doi:10.15485/1729719, and https://data.ess-dive.lbl.gov/datasets/doi:10.15485/1603775. This data package is associated with two GitHub repositories found at https://github.com/parallelworks/dynamic-learning-rivers and https://github.com/WHONDRS-Hub/ICON-ModEx_Open_Manuscript. In addition to this readme, this data package also includes two file-level metadata (FLMD) files that describes each file and two data dictionaries (DD) that describe all column/row headers and variable definitions. This data package consists of two main folders (1) dynamic-learning-rivers and (2) ICON-ModEx_Open_Manuscript which contain snapshots of the associated GitHub repositories. The input data, output data, and machine learning models used to guide sampling locations are within dynamic-learning-rivers. The folder is organized into five top-level directories: (1) “input_data” holds the training data for the ML models; (2) “ml_models” holds machine learning (ML) models trained on the data in “input_data”; (3) “examples” contains files for direct experimentation with the machine learning model, including scripts for setting up “hindcast” run; (4) “scripts” contains data preprocessing and postprocessing scripts and intermediate results specific to this data set that bookend the ML workflow; and (5) “output_data” holds the overall results of the ML model on that branch. Each trained ML model resides on its own branch in the repository; this means that inputs and outputs can be different branch-to-branch. There is also one hidden directory “.github/workflows”. This hidden directory contains information for how to run the ML workflow as an end-to-end automated GitHub Action but it is not needed for reusing the ML models archived here. Please see the top-level README.md in the GitHub repository for more details on the automation. The scripts and data used to create figures in the manuscript are within ICON-ModEx_Open_Manuscript. The folder is organized into four folders which contain the scripts, data, and pdf for each figure. Within the “fig-model-score-evolution” folder, there is a folder called “intermediate_branch_data” which contains some intermediate files pulled from dynamic-learning-rivers and reorganized to easily integrate into the workflows. NOTE: THIS FOLDER INCLUDES THE FILES AT THE POINT OF PAPER SUBMISSION. IT WILL BE UPDATED ONCE THE PAPER IS ACCEPTED WITH ANY REVISIONS AND WILL INCLUDE A DD/FLMD AT THAT POINT. We thank the United States Forest Service, Washington Department of Fish and Wildlife, Washington Department of Natural Resources, Cowiche Canyon Conservatory, Washington State Parks and Recreation Commission (Scientific Research Permit #210901), and the Confederated Tribes and Bands of the Yakama Nation for access to field locations where the samples labeled “SSS” were collected. We also thank the Yakama Nation Tribal Council and Yakama Nation Fisheries for working with us to facilitate sample collection and optimization of data usage according to their values and worldview. WHONDRS consortium members were asked to provide any acknowledgments for the collection of samples labeled “CM” and the following is a list of acknowledgments that were submitted with their corresponding Site IDs: (MART) Research activities were conducted in part on the Wind River Experimental Forest within the Gifford Pinchot National Forest; (MP- 100379) Philadelphia is part of Lenapehoking, the ancestral homelands of the Lenape peoples; (MP-102398) Land surveyed is the ancestral homelands of the Nookhose'iinenno (Arapaho), Tsis tsis'tas (Cheyenne), and Nuuchu (Ute); (MP-100749 and MP- 100747) Georgia Coastal Ecosystem LTER, OCE-1832178; (SP-70 and SP-72) Eastern Shoshone, Shoshone-Bannock; (MP- 102944) Funded by Oregon Watershed Enhancement Board. On the traditional lands of the Confederated Tribes of the Siletz, Confederated Tribes of the Grand Rhonde, and the Clatsop-Nehalem Confederated Tribe; (MP- 100607) Holiday Creek is located on the traditional territory of the Monacan Indian Nation; (SP-45) Lafayette Blue Springs State Park; (MP-102420) NSF DEB-2016749; (MP-100019) New Hampshire Agriculture Experiment Station; (SP-35) Rayonier (land owner; https://www.rayonier.com/); (MP- 101276) US Department of Energy, Office of Science, Biological and Environmental Research, Subsurface Biogeochemical Research, Watershed Dynamics and Evolution SFA at ORNL; (MP- 103224) Watershed Dynamics and Evolution SFA at ORNL; (MP- 101584) Traditional lands of the Oceti Sakowin (Dakota, Lakota, Nakoda) and Anishinaabe Peoples.

54 ENVIRONMENTAL SCIENCES↗