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Data and scripts associated with “Moisture content modulates DOM thermodynamic regulation of oxygen consumption in drying streambed sediments”

This data package is associated with the publication “Moisture content modulates DOM thermodynamic regulation of oxygen consumption in drying streambed sediments” published in Scientific Reports (Garayburu-Caruso et al., 2026). The package contains processed data products and scripts used to quantify how drying and re-inundation of riverbed sediments influence dissolved organic matter (DOM) thermodynamic properties and their relationship with sediment oxygen (O₂) consumption across 33 stream sites in the contiguous United States. The data package contains DOM thermodynamic metrics (e.g., Gibbs free energy of carbon oxidation and thermodynamic efficiency), and O₂ consumption along with watershed-scale climate and land-cover metrics used as explanatory variables in the analyses. Underlying unprocessed and processed ultrahigh-resolution mass spectrometry data, oxygen consumption rates from laboratory moisture-manipulation experiments, within-sample environmental properties, sediment moisture content and contextual field measurements are archived separately at https://data.ess-dive.lbl.gov/datasets/doi:10.15485/2428003 (Laan et al., 2024) and https://data.ess-dive.lbl.gov/datasets/doi:10.15485/1923689 (Forbes et al.,2023). A preliminary version of this data package was published in February 2026 at the time of manuscript submission. It was updated in June 2026, at the time of manuscript acceptance, to include the finalized data and additional metadata (readme, data dictionary, and file level metadata). For details on how to navigate data packages generated by this project, see https://data.ess-dive.lbl.gov/portals/PNNLRiverCorridorSFA/About. In addition to a readme, this data package also includes a file-level metadata (FLMD) file that describes each file and a data dictionary (DD) that describes all column/row headers and variable definitions. At the top level, the data package is organized into five main folders: (1) Data, (2)Figures, (3) Map, (4) GAM_Reulsts, and (5) src. The Data folder contains analysis-ready tabular files with oxygen consumption rates, DOM thermodynamic properties by site and treatment, site-level environmental variables, watershed-scale metrics, and other derived variables referenced in the manuscript. The Figures folder contains static image files associated with the main text and supplemental figures, while the Map folder includes spatial data and map-layer files used to create the sampling-location map. The GAM results folder contains the results for each of the general additive model (GAM).The src folder contains R scripts used to perform data processing, statistical analyses (including clustering, generalized additive models, and threshold analysis), and figure generation. This data package is associated with a GitHub repository found at https://github.com/WHONDRS-Hub/ECA_DOM_Thermodynamics.

Dissolved organic matter↗

Denudation, solute export, landscape evolution modeling, and geographic information system data for the East River watershed, Colorado, USA (2020-2024)

This data package contains geographic information system (GIS) layers and tabular datasets associated with the study of lithologic controls on denudation, solute export, carbon-scaling relationships, and transient landscape evolution in the East River watershed near Crested Butte, Colorado, USA. The package includes GIS layers used to produce the Figure 2 map, including drainage, hillshade, lithology, sample locations, and basin polygons, together with comma-separated value (CSV) tables and matching CSV data dictionaries. One group of tables reports sample-level and catchment-level information for river-sediment samples analyzed for in situ-produced cosmogenic beryllium-10 (10Be), including sample names, outlet elevations, geographic coordinates, upstream drainage area, rock-type classes, production-rate scaling scheme, analyzed nuclide, catchment-averaged denudation rates, and associated lower and upper analytical uncertainties. Sample and catchment attributes provide the basis for comparing denudation rates across intrusive, shale, sedimentary, and mixed-lithology settings. A second group of tables reports supporting information for landscape-evolution modeling and the mapped geologic framework of the study area. Included files list parameter values and definitions for the two-phase landscape-evolution simulations, summarize full-domain model erosion fluxes and topographic metrics for different simulation configurations, provide a fixed-area carbon-model scaling table, and summarize mapped geologic units within the East River study domain, including geologic code, formation name, lithologic description, mapped area, and lithologic class grouping. Model outputs and geologic summaries support interpretation of transient landscape behavior and its relation to the mapped distribution of shale, intrusive, sedimentary, and surficial units. A third group of tables reports hydrologic and hydrochemical information used to quantify dissolved export from the watershed. Included files provide site-level values for drainage area, mean annual solute export, standard error of annual export, area-normalized solute yield, and equivalent weathering rate for five East River monitoring sites, along with metadata describing the number, sampling cadence, and date range of discharge records and partial and full total dissolved solids observations used in the solute-yield analyses. The package also contains a supplementary daily ion-load time series with daily mean discharge, discharge observation counts, dissolved concentrations, and daily loads for calcium, magnesium, sodium, potassium, chloride, sulfate, nitrate, fluoride, dissolved silica, charge-balance bicarbonate, and total dissolved solids. The package contains GIS files, comma-separated value files (.csv), CSV data dictionaries, a file-level metadata table, a package-tree text file, and a readme text file.

10Be↗

Historic climate, cosmogenic 10Be, denudation-rate, and geospatial datasets from the Pikes Peak region, Colorado, USA

This data package contains geographic information system (GIS) layers and tabular datasets associated with the study of elevation-dependent denudation rates on Pikes Peak in the Front Range of the Rocky Mountains, Colorado, USA. The package includes GIS layers used to produce the study-area map, including sample locations, sample watershed boundaries, the Pikes Peak batholith, Pleistocene glacier extent, weather station locations, and elevation and hillshade rasters, together with comma-separated value (CSV) tables and matching CSV data dictionaries. These mapped layers provide the geographic framework for interpreting denudation patterns across the Pikes Peak region and for relating sample locations to watershed geometry, bedrock setting, glacial history, and nearby climate stations. The first group of tables reports climate and geospatial context for the study area. These files include station-based temperature and precipitation data used to characterize elevational gradients in mean annual climate and monthly climate seasonality, sample locations, denudation-rate and topographic metrics, fixed frost-cracking model parameters, frost-cracking intensity and precipitation-frequency metrics, and stream-power inversion results. Together, these data provide the basis for evaluating how denudation varies with elevation, climate, and landscape form across sampled catchments on Pikes Peak. The second group of tables reports cosmogenic nuclide and erosion-model results used in the denudation analysis. Included files contain accelerator mass spectrometry (AMS) measurements for in situ-produced cosmogenic beryllium-10 (10Be), including sample identifiers, measured 10Be:9Be ratios, analytical uncertainties, carrier mass, quartz mass, blank corrections, blank-group statistics, and calculated 10Be concentrations and uncertainties. Additional tables summarize stream-power-law inversion results for sampled catchments, including optimized model parameters, predicted erosion rates, residual metrics, channel-pixel counts, and convergence status, as well as regression equations and summary statistics used to evaluate relationships among elevation, climate, frost cracking, precipitation forcing, and denudation rate. The package contains GIS files, comma-separated value files (.csv), Microsoft Excel files (.xlsx), CSV data dictionaries, a file-level metadata table, and a readme text file.

10Be cosmogenic nuclides↗

Data from: "Towards CONUS-Wide ML-Augmented Conceptually-Interpretable Modeling of Catchment-Scale Precipitation-Storage-Runoff Dynamics"

This data package was generated to support the manuscript “Towards CONUS-Wide Machine Learning-Augmented Conceptually Interpretable Modeling of Catchment-Scale Precipitation-Storage-Runoff Dynamics.” It provides input files, model outputs, plotting data, scripts, notebooks, and documentation used to develop, evaluate, and reproduce Mass-Conserving Perceptron (MCP)-based hydrologic modeling experiments across 513 selected Catchment Attributes and Meteorology for Large-sample Studies in the United States (CAMELS-US) basins. The files are organized by modeling component and analysis purpose, including rainfall–runoff experiments, snow module experiments, coupled hydrologic-snow experiments, Long Short-Term Memory (LSTM) benchmark results, model skill metrics, initialization and epoch records, cell-state normalization files, Akaike Information Criterion (AIC)-based model comparison files, and data used to generate manuscript figures. Tabular files can be opened using standard spreadsheet software or Python/R data-analysis tools. Python scripts, Jupyter notebooks, and selected MATLAB scripts are included for model execution, postprocessing, plotting, and statistical analysis. Quality assurance and quality control were conducted through the source-data selection and modeling workflow. Meteorological forcing, streamflow, and static catchment attributes were derived from the CAMELS-US dataset, and snow water equivalent data were derived from the University of Arizona (UA) Snow Water Equivalent dataset. Selected basins and time periods were screened during the associated research workflow to avoid missing observations or poor-quality cases. Static geospatial features were processed primarily using Quantum Geographic Information System (QGIS) and Geospatial Data Abstraction Library (GDAL) workflows. Additional details are provided in the associated manuscript and documentation.

ESS-DIVE CSV File Formatting Guidelines Reporting ↗

Leaf spectral reflectance and transmittance, San Lorenzo, Panama, 2020

This data package contains full-range (350 – 2500 nm) leaf reflectance and transmittance spectra of leaves collected at the San Lorenzo forest canopy crane site in Panama (PA-SLZ) from January to March 2020. Around 1000 leaves were measured from 50 species and various leaf phenological stages. Leaves were sampled from both the top of the canopy and multiple heights within the canopy from 10 vertical profiles and for six core species, from the top of the canopy. This data package includes processed leaf spectra (*.csv), and raw data from the spectroradiometer (compressed as .zip). Metadata files include data descriptions (_dd.csv) for tabular data and sample information and a description of the field campaign protocol (PA-SLZ_2020_Protocol.pdf). In addition to the leaf spectral measurements included here, these samples were also used for measurement of leaf gas exchange, carbon and nitrogen content and leaf mass per unit leaf area (LMA) contained in related data packages.

54 ENVIRONMENTAL SCIENCES↗

G-LiHT Campaign Leaf Carbon and Nitrogen Content, Mar2017: Puerto Rico

Measurements of leaf carbon and nitrogen content collected from 68 tropical tree species. Data includes leaves collected from fully sunlit and shaded canopy strata as well as leaves for young, mature, old and senescent leaf ages. Data for each sample includes the relative age estimate, leaf canopy position and sample number. This data was collected as part of the 2017 NGEE-Tropics / NASA G-LiHT airborne campaign. This data package includes processed data for leaf carbon and nitrogen content (*.csv). Metadata files include data description (_dd.csv) for tabular data, site information (*.csv), sampling protocol (*.pdf) and the NGEE-Tropics FRAMES e-field log and file submission metadata (*.xlsx). See related datasets for sample details including photographs, leaf-level reflectance and transmittance spectra, leaf mass per area (LMA) and water content.

54 ENVIRONMENTAL SCIENCES↗

Leaf structural and chemical traits, and BNL field campaign sample details, San Lorenzo, Panama, 2020

This data package includes leaf traits, canopy traits and sample details for leaves from 71 species sampled from the San Lorenzo forest canopy crane site, Panama (PA-SLZ) during the BNL field campaign in January to March 2020. Each leaf sample is described with species, phenological stage and location within vertical canopy profiles. Leaf area index (LAI) and height is presented for each canopy profile location. Leaf mass per area (LMA), leaf water content (LWC) and leaf carbon and nitrogen content are included for a subset of the samples. This data package includes sample details, processed data for leaf traits and LAI (*.csv), LAI raw data (compressed as *.zip) and digital camera images (*.jpg, compressed as *.zip) of the leaf samples. Metadata files include data descriptions (_dd.csv) for tabular data, a list of all species sampled during the campaign (*.csv) and a detailed description of the field campaign protocol and methods (*.pdf). See related datasets for leaf gas exchange, leaf water potential and leaf spectral measurements made on the samples described here.

54 ENVIRONMENTAL SCIENCES↗

G-LiHT Campaign Leaf Carbon and Nitrogen Content, Mar2017: Puerto Rico

Measurements of leaf carbon and nitrogen content collected from 68 tropical tree species. Data includes leaves collected from fully sunlit and shaded canopy strata as well as leaves for young, mature, old and senescent leaf ages. Data for each sample includes the relative age estimate, leaf canopy position and sample number. This data was collected as part of the 2017 NGEE-Tropics / NASA G-LiHT airborne campaign. This data package includes processed data for leaf carbon and nitrogen content (*.csv). Metadata files include data description (_dd.csv) for tabular data, site information (*.csv), sampling protocol (*.pdf) and the NGEE-Tropics FRAMES e-field log and file submission metadata (*.xlsx). See related datasets for sample details including photographs, leaf-level reflectance and transmittance spectra, leaf mass per area (LMA) and water content.

54 ENVIRONMENTAL SCIENCES↗

Pennsylvania Department of Environmental Protection (PA DEP) 26r Detailed Produced Water Compositions (version 1.0)

A database of geochemical compositions of aqueous species in produced water reported to the PA DEP. Samples were collected between mid-2012 to early-2020. Data from publicly-available PA DEP 26r reports were scraped from pdf files and cumulated into tabular spreadsheet format for >1000 produced water streams from Marcellus wells in Pennsylvania. In addition to providing the original values, the NETL NEWTS team has reformatted the dataset to allow sample streams to be easily copied into OLI Studio and Geochemist WorkBench (GWB) software for modeling the geochemistry and the recovery of critical minerals, such as lithium, from these produced water streams. In addition, a version of the dataset has been included with predictions for some missing values in the original dataset using machine learning techniques within CoDaRT software, a public ML software developed by the Nation Energy Technology Laboratory. We have made the Input into CoDaRT and one example output from CoDaRT available in this dataset.

Aqueous Chemistry↗

Pennsylvania Department of Environmental Protection (PA DEP) 26r Detailed Produced Water Compositions (version 2.0)

A database of geochemical compositions of aqueous species in produced water reported to the PA Department of Environmental Protection (PA DEP). Samples were collected between late-2010 to late-2024. Data from publicly available PA DEP 26r reports were scraped from pdf files and cumulated into tabular spreadsheet format for >3,000 produced water streams from Marcellus Shale wells in Pennsylvania. In addition to providing the original values, the NETL NEWTS team has reformatted the dataset to allow sample streams to be easily copied into OLI Studio and Geochemist WorkBench (GWB) software for modeling the geochemistry and the recovery of critical minerals, such as lithium, from these produced water streams. ***This dataset is an updated version of the PA DEP 26r Detailed Produced Water Compositions (version 1.0) dataset, providing expanded spatial and temporal coverage.***

Aqueous Chemistry↗

Metaheuristic Optimization Tool

The metaheuristic optimization tool (MOT) is a generic python module for solving a real value, multiobjective, multidimensional optimization problem. Users design their optimization problem by defining search variables, simulations, evaluation metric functions, and constraints. Search variables and constraints are straightforwardly added via python object methods, while simulations and metric functions used for search variable set evaluation must be implemented as a python class. Final optimum result(s) are provided in a tabular text file, as well as search history if needed.

97 MATHEMATICS AND COMPUTING↗

The ENDF/B-VIII.0 Compendium Volume IV: Radioactive Decay Rank-Order Analyses

Version 8 of the Evaluated Nuclear Data File (ENDF/B-VIII.0) contains a wealth of nuclear data representing the most recent collection of evaluated neutron cross section measurements, isotopic radioactive decay, and much more. This Compendium has been prepared as a easily-navigable reference of the contents of the ENDF/B-VIII.0 library, while making no statement regarding the accuracy of those contents. The Compendium is split into four volumes. In Volume IV, radioactive decay properties are presented in tabular form, sorted by isotope, energy, element-then- energy, and probability of emission.

07 ISOTOPE AND RADIATION SOURCES↗

UNR ETI Computational Investigation (Year 2)

The LANL ASC Arbitrary Lagrange/Eulerian (ALE) code, FLAG, is being used to model experiments conducted under this grant in order to understand the physics limiting high-current conduction and thermal plasma production. This includes the effects of nonlinear magnetic diffusion (NLMD), the magnetic Rayleigh-Taylor (MRT) instability, and the electro-thermal instability (ETI). FLAG is a multi-dimensional, unstructured-grid, multi-material, multi-temperature, shockphysics code with a single-fluid, resistive magnetohydrodynamics (MHD) package. Equations-ofstate (EOS), conductivity, material-strength, and melt can be treated with a variety of analytic or tabular models.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗

Hugoniot model for Fe from L260

In this document, we provide the Hugoniot for iron from LEOS table L260. The Hugoniot pressures are supplied for temperatures between 290.1 and 1.16 x 10 9 Kelvin and densities of 7.877 and 31.70 g/cc. This EOS model was developed by the quotidian EOS methodology, which is a widely used and robust method for producing tabular EOS data. Table lists the included quantities and units of those data.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗

Oak Ridge Response to Versatile Test Reactor Environmental Impact Statement Data Request

The Versatile Test Reactor (VTR) is a fast-spectrum test reactor being developed in the United States under the direction of the US Department of Energy Office of Nuclear Energy (DOE-NE). The VTR mission is to enable accelerated testing of advanced reactor fuels and materials required for advanced reactor technologies. The conceptual design of the 300 MWth sodium-cooled metallic-fueled pool-type fast reactor has been led by the US National Laboratories in collaboration with General Electric–Hitachi and Bechtel National, Inc. In support of the VTR project, DOE issued a Notice of Intent (NOI) in the Federal Register on August 5, 2019, announcing the intent to prepare an Environmental Impact Statement (EIS) in accordance with the National Environmental Policy Act (NEPA) and its implementing regulations. The EIS will evaluate alternatives for a versatile reactor–based fast-neutron source facility and associated facilities for the preparation, irradiation, and post-irradiation examination (PIE) of test/experimental fuels and materials. Specifically, the NOI identified two siting alternatives for the VTR reactor facility: Idaho National Laboratory (INL) or Oak Ridge National Laboratory (ORNL). In addition, the NOI also specified two siting alternatives for VTR fuel fabrication: INL and the Savannah River Site (SRS). This report provides information in response to data requests made to ORNL to fill in site-specific knowledge gaps to develop a high-quality EIS. The responses provided are not required to provide full details in every aspect; instead, they adequately bound possible environmental impacts or provide sufficient information to adequately assess likely environmental impacts. This work is being performed under a subcontract from INL to ORNL using DOE-NE funds and is directed by DOE-NE and DOE-ID. Leidos has been contracted by DOE-NE to write the VTR EIS, so most data requests have come from Leidos but were often routed through INL or DOE-ID. DOE-ID is overseeing the NEPA and EIS processes for the VTR project. Leidos will use the information provided in this report to inform the VTR EIS and will also cite this document to establish a clear, publicly available source of the information. Section 2 of this report briefly describes the proposed ORNL VTR Alternative and illustrates the location of the proposed site for the ORNL VTR Alternative. Sections 3 through 7 provide direct responses to data requests received by ORNL. These sections use a tabular format in which data requests are divided into separate items to be addressed; the items are numbered, the data requests are restated with more topical information included, and then the responses are provided. Initial data requests and follow-on requests for additional information (RAIs) are combined under the original data request fields. Finally, Section 8 presents summarized conclusions and describes future work.

21 SPECIFIC NUCLEAR REACTORS AND ASSOCIATED PLANTS↗

Retaining Systems Engineering Model Meaning Through Transformation: Demo 2

Digital engineering strategies typically assume that digital engineering models interoperate seamlessly across the multiple different engineering modeling software applications involved, such as model- based systems engineering (MBSE), mechanical computer-aided design (MCAD), electrical computer-aided design (ECAD), and other engineering modeling applications. The presumption is that the data schema in these modeling software applications are structured in the familiar flat- tabular schema like any other software application. Engineering domain-specific applications (e.g., systems, mechanical, electrical, simulation) are typically designed to solve domain-specific problems, necessarily excluding explicit representations of non-domain information to help the engineer focus on the domain problems (system definition, design, simulation). Such exclusions become problematic in inter-domain information exchange. The obvious assumptions of one domain might not be so obvious to experts in another domain. Ambiguity in domain-specific language can erode the ability to enable different domain modeling applications to interoperate, unless the underlying language is understood and used as the basis for translation from one application to another. The engineering modeling software application industry has struggled for decades to enable these applications to interoperate. Industry standards have been developed, but they have not unified the industry. Why is this? The authors assert that the industry has relied on traditional database integration methods. The basic issue prohibiting successful application integration then is that traditional database-driven integration does not consider the distinct languages of each domain. An engineering models meaning is expressed through the underlying language of that engineering domain. In essence, traditional integration methods do not retain the semantic context (meaning) of the model. The basis of this research stems from the widely held assumption that systems engineering models are (or can be) structured according to the underlying semantic ontology of the model. This assumption can be imagined from two thoughts. 1) Digital systems engineering models are often represented using graph theory (the graph of a complex systems model can contain millions of nodes and edges). When examining the nodes one at a time and following the outbound edges of each node one by one, one can end up with rudimentary statements about the model (i.e., node A relates to node B), as in a semantic graph. 2) Likewise, from the study of natural languages, a sentence can be structured into unambiguous triples of subject-predicate-object within formal and highly expressive semantic ontologies. The rudimentary statements about a systems model discerned with graph theory closely mimic the triples used in the ontologies that try to structure natural languages. In other words, a systems models semantic graph can be (or is) structured into an ontology. Additionally, it is well established in industry that through natural language processing (NLP), which provides the means to create language structures, that computers can interpret ontological graphs. Therefore, the authors hypothesized that if the integrity of the underlying semantic structure of a systems model is retained, the contextual meaning of the model is retained. By structuring system models into the triples of the underlying ontology during the transformation from one MBSE application to another, the authors have provided a proof of the concept that the meaning of a system model can be retained during transformation. The authors assert that this is the missing ingredient in effective systems model-to-model interoperability. ACKNOWLEDGEMENTS The authors would like to thank the FY19 Model Interoperability team members who provided a solid foundation for the FY20 team to leverage: John McCloud, for the work he did to guide us toward the right use of technology that will appropriately discover and manipulate ontologies. Carlos Tafoya, for the work he did to develop an application programming interface (API)/Adapter that would export ontology-based data from GENESYS. Peter Chandler, for the work he did to architect our overall integration solution, with an eye toward the future that would influence a large-scale federated production-level systems engineering digital model ecosystem.

42 ENGINEERING↗

OpenSesame tutorial

OpenSesame is a program for generating tabular equations of state (EOS), with capabilities for multiphase EOS construction. In this tutorial, we provide an overview of how to run OpenSesame to construct a multiphase EOS. We discuss some general features of OpenSesame, followed by a description of sample input files required for multiphase EOS construction. We also discuss how to extract data from EOS tables in order to compare to experimental data, with an example using the OpenSesame GUI. Lastly, we provide a description of how to generate ASCII-formatted EOS tables most often used by hydro code users.

97 MATHEMATICS AND COMPUTING↗

Test Information Management System (Report FY 2020 and FY 2021)

Delivery Environments supported work in Fiscal Years 2020 and 2021 to develop the Test Information Management System (TIMS). This effort involved creating a suite of tools consisting of a database and the uploading and downloading scripts. It has been demonstrated that the TIMS database is suitable for archiving raw measurements performed on various measured test articles. The TIMS database has been populated with data from the TRUST projects in FY 20 and FY 21. This included the functional data in the Sensors records as well as metadata stored in records in several other tables. The performed work demonstrated that a database archiving validation test data and integrating it with engineering analysis simulations has a great potential to increase the efficiency, responsiveness, and confidence in the modeling, simulation, and validation efforts for future (and current) weapon systems and assemblies in normal and abnormal environments. In this report, we also discuss how the records belonging to the same project should be arranged, what are the minimum requirements for linking the records using the tabular links, and we provide several recommendations to the projects engineers and the database administrator to improve the TIMS database.

97 MATHEMATICS AND COMPUTING↗