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Methods for Delivery and Distribution of Amendments for Subsurface Remediation: A Critical Review

The ability to reliably deliver and widely distribute remedial amendments through the subsurface environment is of paramount importance to achieve clean-up objectives for contaminated sediments and groundwater for protection of sensitive environmental habitats and natural resources. A wide range of amendment types, delivery techniques, and subsurface access methods are available. However, the applicability of these approaches is dependent on a multitude of site-specific factors and conditions. In this review, an overview of amendment types (i.e., liquid, gas, and solids) and access/distribution methods is provided, along with discussion of the maturity level (low, medium, or high), advantages, and limitations that relate to the potential effectiveness of each approach in the context of site-specific factors (subsurface geology, geochemistry, contaminant properties, etc.). Each amendment type and delivery approach are further evaluated for applicability to the following subsurface target zones: saturated, unsaturated, and perched water, with specific focus on high and low permeability variants of each zone. The review highlights a critical need for field-tested approaches targeting unsaturated and perched water zones, as well as low-permeability regions within all subsurface regions. The intent of this review is to provide critical information and insight into how amendments can be delivered, emplaced, and/or distributed effectively in the subsurface environment to effectively manage subsurface contamination.

Muller, Katherine A.↗

Single rhenium atoms on nanomagnetite: Probing the recharge process that controls the fate of rhenium in the environment

Understanding the redox transitions that control rhenium geochemistry is central to paleoredox and geochronology studies, as well as predicting the fate of chemically similar hazardous oxyanions in the environment such as pertechnetate. However, detailed mechanistic information regarding rhenium redox transitions in anoxic systems is scarce. Here, we performed a comprehensive laboratory study of rhenium redox transitions on variably oxidized magnetite nanoparticle surfaces. Through high-end spectroscopic and microscopic tools, we propose an abiotic transition pathway in which aqueous iron(II) ions in the presence of pure or preoxidized magnetite serve as an electron source to reduce rhenium(VII) to individual rhenium(IV) atoms or small polynuclear species on nanoparticle surfaces. Notably, iron(II) ions recharged preoxidized magnetite nanoparticles exhibit a maghemite core and a magnetite shell, challenging the traditional core-shell magnetite-maghemite model. This study provides a fundamental understanding of redox processes governing rhenium fate and transport in the environment and enables an improved basis for predicting its speciation in geochemical systems.

Science & Technology - Other Topics↗

Gallionellaceae in rice root plaque: metabolic roles in iron oxidation, nutrient cycling, and plant interactions

On the roots of wetland plants such as rice, Fe(II) oxidation forms Fe(III) oxyhydroxide-rich plaques that modulate plant nutrient and metal uptake. The microbial roles in catalyzing this oxidation have been debated and it is unclear if these iron-oxidizers mediate other important biogeochemical and plant interactions. To investigate this, we studied the microbial communities, metagenomes, and geochemistry of iron plaque on field-grown rice, plus the surrounding rhizosphere and bulk soil. Plaque iron content (per mass root) increased over the growing season, showing continuous deposition. Analysis of 16S rRNA genes showed abundant Fe(II)-oxidizing and Fe(III)-reducing bacteria (FeOB and FeRB) in plaque, rhizosphere, and bulk soil. FeOB were enriched in relative abundance in plaque, suggesting FeOB affinity for the root surface. Gallionellaceae FeOB Sideroxydans were enriched during vegetative and early reproductive rice growth stages, while a Gallionella was enriched during reproduction through grain maturity, suggesting distinct FeOB niches over the rice life cycle. FeRB Anaeromyxobacter and Geobacter increased in plaque later, during reproduction and grain ripening, corresponding to increased plaque iron. Metagenome-assembled genomes revealed that Gallionellaceae may grow mixotrophically using both Fe(II) and organics. The Sideroxydans are facultative, able to use non-Fe substrates, which may allow colonization of rice roots early in the season. FeOB genomes suggest adaptations for interacting with plants, including colonization, plant immunity defense, utilization of plant organics, and nitrogen fixation. Taken together, our results strongly suggest that rhizoplane and rhizosphere FeOB can specifically associate with rice roots, catalyzing iron plaque formation, with the potential to contribute to plant growth.

59 BASIC BIOLOGICAL SCIENCES↗

The Indian Ocean, its supra-subduction history, and implications for ophiolites

We report Ophiolite complexes represent fragments of ocean crust and mantle formed at spreading centers and emplaced on land. The setting of their origin, whether at mid-ocean ridges, back-arc basins, or forearc basins has been debated. Geochemical classification of many ophiolite extrusive rocks reflect an approach interpreting their tectonic environment as the same as rocks with similar compositions formed in various modern oceanic settings. This approach has pointed to the formation of many ophiolitic extrusive rocks in a supra-subduction zone (SSZ) environment. Paradoxically, structural and stratigraphic evidence suggests that many apparent SSZ-produced ophiolite complexes are more consistent with mid-ocean ridge settings. Compositions of lavas in the southeastern Indian Ocean resemble those of modern SSZ environments and SSZ ophiolites, although Indian Ocean lavas clearly formed in a mid-ocean ridge setting. These facts suggest that an interpretation of the tectonic environment of ophiolite formation based solely on their geochemistry may be unwarranted. New seismic images revealing extensive Mesozoic subduction zones beneath the southern Indian Ocean provide one mechanism to explain this apparent paradox. Cenozoic mid-ocean-ridge–derived ocean floor throughout the southern Indian Ocean apparently formed above former sites of subduction. Compositional remnants of previously subducted mantle in the upper mantle were involved in generation of mid-ocean ridge lavas. The concept of historical contingency may help resolve the ambiguity on understanding the environment of origin of ophiolites. Many ophiolites with “SSZ” compositions may have formed in a mid-ocean ridge setting such as the southeastern Indian Ocean.

58 GEOSCIENCES↗

WHONDRS Surface Water and Sediment Non-Purgeable Organic Carbon and FTICR-MS across Glacial Features in Svalbard 2021 (v3)

This dataset supports a broader study examining land-atmosphere gas exchange associated with permafrost and glaciers in Svalbard. The dataset provides geochemistry and organic matter characterization data generated from surface water and sediment. Samples were collected from 8 spatially diverse sites across central Svalbard and also from a more comprehensive temporal and spatial study within one glacial catchment area throughout one summer melt season. Related data were collected and will be published separately in collaboration with Yde and Kleber.This data package was originally published in September 2022. It was updated in March 2023 (v2; new and modified files), and July 2025 (v3; modified files). See the change history section in the readme for details.For details on how to navigate data packages generated by this project, see https://data.ess-dive.lbl.gov/portals/PNNLRiverCorridorSFA/About. This dataset is comprised of one main data folder containing (1) file-level metadata; (2) data dictionary; (3) field metadata; (4) dissolved organic carbon (DOC; measure as non-purgeable organic carbon; NPOC); (5) surface water sampling protocol; (6) sediment extraction protocol; (7) readme; (8) methods codes; (9) international generic sample number (IGSN) mapping file; and (10) folder of high resolution characterization of organic matter via 7 and 12 Tesla (7T and 12T) Fourier transform ion cyclotron resonance mass spectrometry (FTICR-MS) generated through the Environmental Molecular Sciences Laboratory (EMSL; https://www.pnnl.gov/environmental-molecular-sciences-laboratory). The FTICR folder contains two subfolders containing the 7T and 12T .xml data files and another subfolder containing instructions for using Formularity (https://omics.pnl.gov/software/formularity) and an R script to process the data based on the user's specific needs. All files are .csv, .pdf, .R, .ref, or .xml.

54 ENVIRONMENTAL SCIENCES↗

WHONDRS Surface Water Dissolved Organic Carbon and FTICR-MS across Stream Orders in Four United States Watersheds in 2019 and 2020 (v3)

This dataset supports the broader Watershed Rules of Life (WROL) study examining spatial and temporal biogeochemical and microbial relationships across the Connecticut River, Deschutes River, Gunnison River, and Willamette River watersheds. The dataset provides geochemistry and organic matter characterization data generated from surface water collected from August 2019 to September 2020 in Colorado, Connecticut, Oregon, and Vermont. Related data were collected and will be published separately in collaboration with P. A. Raymond and B. C. Crump as part of WROL. This dataset is comprised of one folder containing (1) file-level metadata; (2) data dictionary; (3) readme; (4) field metadata; (5) dissolved organic carbon (DOC, measured as non-purgeable organic carbon, NPOC) data and averages; (6) surface water sampling protocol; (7) methods codes; (8) international generic sample number (IGSN) mapping file; and (9) a folder of high resolution characterization of organic matter via 12 Tesla Fourier transform ion cyclotron resonance mass spectrometry (FTICR-MS) generated through the Environmental Molecular Sciences Laboratory (EMSL; https://www.pnnl.gov/environmental-molecular-sciences-laboratory). The FTICR folder contains two subfolders, one containing the .xml data files and the other containing instructions for using Formularity (https://omics.pnl.gov/software/formularity) and an R script to process the data based on the user's specific needs. All files are .csv, .pdf, .R, .ref, or .xml. This data package was originally published in October 2022. It was updated in July 2023 (v2) and again in November 2023 (v3). See the change history section in the readme for more details.

54 ENVIRONMENTAL SCIENCES↗

Temporal Study 2021-2022: Sample-Based Surface Water Chemistry and Organic Matter Characterization across Watersheds in the Yakima River Basin, Washington, USA (v3)

This dataset supports a broader study examining the drivers of temporal variability in sediment respiration rates in the Yakima River Basin. The dataset provides geochemistry and organic matter characterization data generated from samples collected at weekly or bi-weekly intervals at six sites across the Yakima River Basin in Washington, USA. Related sensor data will be published separately and can be used to link sediment respiration rates to biogeochemical processing rates. The data package was originally published in November 2022. It was updated in November 2023 (v2; modified files) and April 2025 (new and modified files). See the change history section in readme for more details. For details on how to navigate data packages generated by this project, see https://data.ess-dive.lbl.gov/portals/PNNLRiverCorridorSFA/About. This dataset is comprised of one main data folder containing (1) file-level metadata; (2) data dictionary; (3) field metadata; (4) dissolved inorganic carbon (DIC), dissolved organic carbon (DOC; reported as non-purgeable organic carbon; NPOC), total nitrogen (TN), total suspended solids (TSS), and ions; (5) averaged values from water chemistry data; (6) surface water sampling protocol; (7) sensor protocol; (8) readme; (9) methods codes; (10) international generic sample number (IGSN) mapping file; and (11) folder of high resolution characterization of organic via 12 Tesla Fourier transform ion cyclotron resonance mass spectrometry (FTICR-MS) through the Environmental Molecular Sciences Laboratory (EMSL; https://www.pnnl.gov/environmental-molecular-sciences-laboratory). This folder contains two subfolders, one containing the .xml data files and the other containing instructions for using Formularity (https://omics.pnl.gov/software/formularity) and an R script to process the data based on the user's specific needs. All files are .csv, .pdf, .R, .ref, or .xml. We acknowledge the Yakama Nation as owners and caretakers of the lands where we collected our data. We thank the Confederated Tribes and Bands of 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.

54 ENVIRONMENTAL SCIENCES↗

WHONDRS Surface Water Chemistry and Organic Matter Characterization along the St. Lawrence River's Inland to Coastal Gradient, Eastern North America (v2)

This dataset supports a broader study examining the inland (Lake Ontario) to coastal (North Atlantic Ocean) geochemistry gradient along the St. Lawrence River in Canada and the United States. The St. Lawrence River is unique in that it contains the convergence of multiple water masses with distinct water signatures that mix only slightly as the river flows downstream. The dataset provides dissolved organic carbon (DOC) and organic matter characterization data generated from surface water. Samples were collected by researchers on board the Lampsilis research vessel (l’Université du Québec à Trois-Rivières) and small boats (St. Lawrence River Institute of Environmental Sciences, Cornwall) at 94 locations across and along the St. Lawrence River to capture longitudinal and transverse variation. Related data were collected and will be published separately in collaboration with the MicrEAU Laboratory (François Guillemette; l’Université du Québec à Trois-Rivières) and the Exploration of Coastal Hydrobiogeochemistry Across a Network of Gradients and Experiments (EXCHANGE) program. This dataset is comprised of one main data folder containing (1) file-level metadata; (2) data dictionary; (3) field metadata; (4) dissolved organic carbon (DOC, measured as non-purgeable organic carbon, NPOC) data (5) surface water sampling protocol; (6) readme; (7) methods codes; (8) international geo-sample number (IGSN) mapping file; and (9) folder of high resolution characterization of organic matter via 12 Tesla Fourier transform ion cyclotron resonance mass spectrometry (FTICR-MS) through the Environmental Molecular Sciences Laboratory (EMSL; https://www.pnnl.gov/environmental-molecular-sciences-laboratory). The FTICR folder contains two subfolders, one containing the .xml data files and the other containing instructions for using Formularity (https://omics.pnl.gov/software/formularity) and an R script to process the data based on the user's specific needs. All files are .csv, .pdf, .R, .ref, or .xml. The data package was originally published in November 202. It was updated in April 2025 (v2; modified files). See the change history section in the readme for details.

54 ENVIRONMENTAL SCIENCES↗

Spatial Study 2021: Sample-Based Surface Water Chemistry and Organic Matter Characterization across Watersheds in the Yakima River Basin, Washington, USA (v3)

This dataset supports a broader study examining the drivers of spatial variability in sediment respiration rates in the Yakima River Basin. The dataset provides geochemistry and organic matter characterization data generated from samples collected during the same two-week period at 47 sites within multiple rivers throughout the Yakima River Basin in Washington, USA. Related sensor data are published at https://data.ess-dive.lbl.gov/datasets/doi:10.15485/1892054. This data package was originally published September 2022. It was updated May 2023 (modified files) and November 2024 (new and modified files). See the change history section in the readme for more details. This dataset is comprised of one main data folder containing (1) file-level metadata; (2) data dictionary; (3) field metadata; (4) dissolved inorganic carbon (DIC), dissolved organic carbon (DOC; reported as non-purgeable organic carbon; NPOC), total nitrogen (TN), total suspended solids (TSS), ions, and benzene polycarboxylic acid (BPCA) concentration and stable isotope data; (5) averaged values from water chemistry data; (6) surface water sampling protocol; (7) sensor protocol (8) readme; (9) methods codes; (10) international generic-sample number (IGSN) mapping file; and (11) folder of high resolution characterization of organic matter via 12 Tesla Fourier transform ion cyclotron resonance mass spectrometry (FTICR-MS) through the Environmental Molecular Sciences Laboratory (EMSL; https://www.pnnl.gov/environmental-molecular-sciences-laboratory). This folder contains two subfolders, one containing the .xml data files and the other containing instructions for using Formultitude (https://github.com/PNNL-Comp-Mass-Spec/Formultitude) and an R script to process the data based on the user's specific needs. All files are .csv, .pdf, .R, .ref, or .xml. We thank the United States Forest Service, Washington Department of Natural Resources, Washington Department of Fish and Wildlife, Washington State Parks, Confederated Tribes and Bands of the Yakama Nation, and Cowiche Canyon Conservancy for access to field locations where these samples 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.

54 ENVIRONMENTAL SCIENCES↗

Biogeochemistry of Pond B (Savannah River Site, South Carolina, USA): Water column and Sediments

Pond B at Savannah River Site (SRS, South Carolina) is a monomictic reservoir that received SRS R reactor cooling water from 1961–1964. Previous studies conducted between the 1980s–1990s on the water column and sediments of Pond B measured trace amounts of Pu (33 MBq 238Pu and 430 MBq 239,240Pu), 241Am, and 137Cs. Since then, the pond has been relatively isolated and the radionuclide concentrations have not been monitored over time. Herein, about 30 years after the last publication on Pond B, we are re-evaluating the geochemistry and radionuclide distribution within Pond B at five locations along a horizontal transect from the inlet to outlet. In addition, we are conducting the first analysis of the microbial community composition. This data package consists of water column measurements (1) using a multi-probe sonde, (2) plutonium isotopes and total concentrations, (3) total organic/inorganic carbon concentrations, (4) trace metals and major ions concentrations, and (6) microbial community composition. Sediment measurements include (1) plutonium isotopes and total concentrations and (2) microbial community composition.For sediment core and porewater, please see other Pond B data package (ess-dive-60d2352a4495472-20200615T203925174).The data in this package will be submitted for peer review in 2023.

54 ENVIRONMENTAL SCIENCES↗

WHONDRS Surface Water Dissolved Organic Carbon and FTICR-MS across Glacial Features in Svalbard 2022

This dataset supports a broader study examining climatic forcing of terrestrial greenhouse gas emission through permafrost and glaciers in Svalbard. The dataset provides geochemistry and organic matter characterization data generated from surface water collected from 11 sites across central Svalbard. Data were also collected in 2021 and can be found at https://data.ess-dive.lbl.gov/view/doi:10.15485/1888571. Additional related data were collected and will be published separately in collaboration with Yde and Kleber.This dataset is comprised of one main data folder containing (1) file-level metadata; (2) data dictionary; (3) field metadata; (4) dissolved organic carbon (DOC; measured as non-purgeable organic carbon; NPOC); (5) surface water sampling protocol; (6) readme; (7) methods codes; (8) international geo-sample number (IGSN) mapping file; (9) a folder of field photos; and (10) folder of high resolution characterization of organic matter via 7 Tesla Fourier transform ion cyclotron resonance mass spectrometry (FTICR-MS) generated through the Environmental Molecular Sciences Laboratory (EMSL; https://www.pnnl.gov/environmental-molecular-sciences-laboratory). The FTICR folder contains two subfolders, one containing the .xml data files and the other containing instructions for using Formularity (https://omics.pnl.gov/software/formularity) and an R script to process the data based on the user's specific needs. All files are .csv, .pdf, .R, .ref, or .xml.

54 ENVIRONMENTAL SCIENCES↗

Spatial Study 2022: Surface Water Samples, Cotton Strip Degradation, and Hydrologic Sensor Data across the Yakima River Basin, Washington, USA (v3)

This dataset supports a broader study examining the drivers of spatial variability in sediment respiration rates in the Yakima River Basin. The dataset provides data and photos generated from sample collection during the same one-week period at 48 sites within multiple rivers throughout the Yakima River Basin in Washington, USA. The contents include surface water geochemistry data; river substrate grain size photos; stream depth data; manual chamber open channel respiration data; and field metadata (including qualitative information on instream and river corridor characteristics). Grain size photos can be used to improve estimates of channel substrate D50 data. The dataset also includes tensile strength and photos from cotton strip field degradation experiments; five-week sensor time series temperature, dissolved oxygen, pressure, pH, specific conductance, chlorophyll A, and turbidity data; plots of the sensor data; and R scripts used to generate the plots. Samples collected during this study were labeled as “Second Spatial Study” or “SSS.” A subset of data from the SSS samples were published in the contiguous United States (CONUS)-Scale Model-Sample (CM) study data package available at https://data.ess-dive.lbl.gov/view/doi:10.15485/1923689 that presents data from across the CONUS. SSS data published in the CM data package were not included in this data package. They include dissolved organic carbon (DOC, measured as non-purgeable organic carbon, NPOC), total nitrogen (TN), grain size, aerobic sediment respiration, dissolved oxygen (DO), and temperature. Parent IDs and Site IDs are consistent between the SSS and CM data packages, and they can be mapped directly so data across packages can be used together. Additionally, sensor data from a similar 2021 spatial study can be found at https://data.ess-dive.lbl.gov/view/doi:10.15485/1892052 and 2021 sample data can be found at https://data.ess-dive.lbl.gov/view/doi:10.15485/1898914. The 2021 spatial study had some sites in common with this 2022 spatial study. This dataset is comprised of three photo folders and one main data folder with six subfolders. The photo folders contain photographs and videos of cotton strip retrieval and sediment quadrats. The main data folder consists of (1) file-level metadata; (2) data dictionary; (3) field metadata; (4) total suspended solids (TSS) data and cotton strip tensile strength data and averages; (5) field protocol; (6) readme; (7) methods codes; (8) international generic sample number (IGSN) mapping file; (9) sensor installation methods summary; (10) stream depth and averages; and (11) Ultrameter data and averages. The Sonar subfolder consists of Sonar time-series depth data and a processing script. The BarotrollAtm, DepthHOBO, MantaRiver, miniDOT, and miniDOTManualChamber subfolders contain time-series data, plots, and summary files. All files are .csv, .pdf, .txt, .R, .Rmd, .jpg, .jpeg, .AVI, .mp4, or .mov. The data package was originally published in April 2023. It was updated in August 2023 (v2; modified files) and September 2024 (v3; modified files). See the change history section in the readme for details. We acknowledge the Yakama Nation as owners and caretakers of the lands where we collected these data. We thank the Confederated Tribes and Bands of 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.

54 ENVIRONMENTAL SCIENCES↗

Schneider Springs Fire Study 2023 for Ecosystem Respiration Rates: Surface Water Chemistry and Hydrologic Sensor Data across the Yakima River Basin, Washington, USA (v2)

This dataset supports a broader study examining the drivers of spatial variability in wildfire impacts across the Yakima River Basin. Data provided within this dataset were generated from sample collection across 17 total sites (8 sites affected by a recent wildfire, 9 sites unaffected by a recent wildfire) within multiple rivers throughout the Yakima River Basin in Washington, USA from May-July 2023. Fire affected sites are defined as those affected by the 2021 Schneider Springs Fire, based on the drainage area of the streams being within the 2021 Schneider Springs Fire burn perimeter or not (Figure 1, below). The contents include surface water geochemistry data (dissolved organic carbon; total dissolved nitrogen; total suspended solids); short-term sonde data (specific conductivity; turbidity; pH; chlorophyll A; temperature); stream depth data; stream velocity; manual chamber open channel respiration data; sensor time-series data (oxygen; water pressure; barometric pressure); field metadata (including qualitative information on in stream and river corridor characteristics); and environmental context photos taken in the field. The dataset also includes a summary file of the sensor data and plots of the sensor data. Sensors were only recovered at 15 out of the 17 sites, and not all sensors were recovered at all 15 sites (see Methods section for more details), therefore all data does not exist at all sites. Data from a 2022 study at the same sites, as well as additional sites, can be found at https://data.ess-dive.lbl.gov/view/doi:10.15485/1969566. The data package was originally published in November 2023. It was updated in June 2025 (v2; modified files). See the change history section in the readme for more details. For details on how to navigate data packages generated by this project, see https://data.ess-dive.lbl.gov/portals/PNNLRiverCorridorSFA/About. This dataset is comprised of one folder with field photos and one main data folder with two subfolders. The main data folder consists of (1) file-level metadata; (2) data dictionary; (3) field metadata; (4) field protocol; (5) readme; (6) international generic sample number (IGSN) mapping file; and (7) stream depth and averages. The sensor data subfolder consists of (1) sensor installation methods summary; (2) stream velocity; and (3) six subfolders. The BarotrollAtm (barometric pressure; temperature), DepthHOBO (water pressure; temperature), MantaRiver (specific conductivity; turbidity; pH; chlorophyll A; temperature), EXO (specific conductivity; pH; temperature), miniDOT (dissolved oxygen; temperature), and miniDOTManualChamber (dissolved oxygen; temperature) contain time-series data, plots, and summary files. The sample data subfolder consists of (1) total suspended solids (TSS) data; (2) dissolved organic carbon (DOC, measured as non-purgeable organic carbon, NPOC) data and averages; (3) total dissolved nitrogen (TN) data and averages; and (4) methods codes. All files are .csv, .pdf, .jpg, .jpeg, or .mov.

54 ENVIRONMENTAL SCIENCES↗

Data and scripts associated with a manuscript on a meta-analysis synthesizing stream biogeochemical response to wildfires across space and time (v2)

This data package is associated with the publication “Catchment characteristics modulate the influence of wildfires on nitrate and dissolved organic carbon in lotic systems across space and time: A meta-analysis” submitted to Global Biogeochemical Cycles (Cavaiani et al. 2025). This study uses meta-analytical techniques to evaluate the effect of wildfire on in-stream responses in burned and unburned watersheds. The study aims to provide additional insight into the range of responses and net influences that wildfires have on hydro-biogeochemistry across broad spatial scales, burn extents, and the persistence of water-quality change. This study compiles data and metadata from 18 total publications that includes 1) surface water geochemistry data (dissolved organic carbon; nitrate), 2) climate classifications, 3) year of the wildfire, 4) the time lag between when the fire occurred and when the sampling occurred, and 5) study design of the publication. In total, this meta-analysis draws data that spans 8 climate guilds, 3 biomes, 62 watersheds, and 20 unique wildfires. See Sites_meta_data.csv for citations of the papers used in this meta-analysis. All R scripts and the associated data can also be found on GitHub at This data package was originally published in March 2024. It was updated in April 2025 (v2; new and modified files). See the change history section in the readme for more details. This data package contains five primary folders that include the following: (1) inputs; (2) output for analysis; (3) initial plots; (4) R scripts; and (5) GIS data. The data package also contains a data dictionary (dd) that provides column header definitions and a file-level metadata (flmd) file that describes every file. The “inputs” folder contains a list of all publications identified during the formal web search and an indication of whether each publication was included in the final analysis. Additionally, it includes site-level metadata, catchment characteristics, and GIS data for all publications included in the final analysis. The “Output_for_analysis” folder contains all data frames and figures generated from each R script used for additional data analysis. The “initial_plots” folder includes all exploratory figures that will be included in a supplemental and figures that will be submitted with the manuscript for publication. The “R_scripts” folder contains the scripts that perform all the data manipulations, statistical analyses, and plots. The “gis_data” folder includes shape files for each fire included in this meta-analysis. This data package contains the following file types: csv, pdf, jpeg, cpg, dbf, prj, shp, shp.ea.iso.xml, shp.iso.xml, shx.

54 ENVIRONMENTAL SCIENCES↗

Temporal Study 2022-2024: Sample-Based Surface Water Dissolved Inorganic Carbon, Dissolved Organic Carbon, Total Nitrogen, Stable Isotopes, and Total Suspended Solids from across Multiple Watersheds in the Yakima River Basin, Washington, USA

This dataset supports a broader study examining the drivers of temporal variability in sediment respiration rates in the Yakima River Basin. The dataset provides geochemistry data generated from samples collected at bi-weekly or monthly intervals at six sites across the Yakima River Basin in Washington, USA. Sample and sensor data from previous years (2021-2022) can be found at https://data.ess-dive.lbl.gov/datasets/doi:10.15485/1898912 and https://data.ess-dive.lbl.gov/datasets/doi:10.15485/1892054, respectively. Related sensor data from 2022-2024 will be published separately. This dataset is comprised of one main data folder containing (1) file-level metadata; (2) data dictionary; (3) readme; (4) field metadata; (5) dissolved inorganic carbon (DIC) and averages; (6) dissolved organic carbon (DOC; reported as non-purgeable organic carbon; NPOC) and averages; (7) total dissolved nitrogen (TN) and averages; (8) total suspended solids (TSS); (9) stable isotopes; (10) surface water sampling protocol; (11) sensor protocol; (12) methods codes; and (13) international generic sample number (IGSN) mapping file. All files are .csv or .pdf. For details on how to navigate data packages generated by this project, see https://data.ess-dive.lbl.gov/portals/PNNLRiverCorridorSFA/About. For data and scripts associated with "Shifts in rain-snow partitioning drive faster water transit times in the US Pacific Northwest" (Butler et al., 2026), go to https://data.ess-dive.lbl.gov/datasets/doi:10.15485/3025481

18-O↗

Metagenome-assembled genomes from Wind River Basin floodplain sediments Riverton, Wyoming site (May to September 2017)

Microorganisms play a key role in cycling nutrients and contaminants in the terrestrial environment depending on their genetic potential. Here we present metagenome-assembled genomes (MAGs) for the bacterial and archaeal community in floodplain sediment samples taken roughly every month in the period May 18 to September 13 in 2017 at a location (Pit2) close to DOE Legacy Management well 855 at the Riverton, Wyoming floodplain site in the Wind River Basin (WRB). The groundwater at this site exhibits persistent U, Mo, and sulfate plumes and is one of the field sites in focus for the SLAC Groundwater Quality SFA program. Cores were taken with a hand-auger and separated into 5-20 cm segments based on soil horizonation down to 150 cm depth below surface. Each segment was subsampled for microbial analyses. Corresponding 16S rRNA gene amplicon data is available at the NCBI Single Read Archive (SRA) Database BioProject ID PRJNA626616, and soil geochemistry data at doi:10.15485/1631972. 40 metagenomes were sequenced through JGI and can be found under Gold sequencing project: Gs0142591. Metagenomes were assembled, binned, and refined using metawrap to generate MAGs (>50% complete and < 10% contamination based on checkM scores). This dataset includes a zip file of 6993 MAG fasta files and a csv file with quality, taxonomic classification (GTDB RS220), and metagenome accessions for MAGs generated from the Wind River Basin (WRB). This dataset also 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.

54 ENVIRONMENTAL SCIENCES↗

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.

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Model Data Archive Associated with Manuscript "Fire-altered Carbon Pools Create Disturbance Memory in Stream Dissolved Organic Carbon"

This data package supports the publication “Fire-altered Carbon Pools Create Disturbance Memory in Stream Dissolved Organic Carbon” by Li et al. (2026). The package contains processed model inputs, configuration files, restart files, simulation outputs, scripts, and visualization products used to evaluate post-fire dissolved organic carbon (DOC) dynamics in the Naches River Watershed, Washington, USA, following the 2021 Schneider Springs Fire. The modeling workflow couples ELM-BGC, the biogeochemistry-enabled Energy Exascale Earth System Model Land Model; ATS, the Advanced Terrestrial Simulator for integrated surface-subsurface hydrology; and PFLOTRAN, a reactive transport model for multicomponent aqueous geochemistry. Together, these models simulate how wildfire-induced changes in vegetation, litter, coarse woody debris, and soil organic matter influence DOC production, transport, and reaction from burned hillslopes to stream networks. The archive includes preprocessed meteorological, geospatial, hydrologic, and biogeochemical forcing data; ELM-BGC-derived DOC source terms; ATS mesh files; PFLOTRAN reactive-transport inputs; model configuration files; spin-up and transient restart files; watershed-scale diagnostic outputs; stream concentration time series; and figures or visualization files used to inspect and reproduce key results. File types include Hierarchical Data Format 5 (HDF5) files for gridded forcing and model-coupling data, model input and configuration files for ELM-BGC, ATS, and PFLOTRAN, restart and simulation-output files generated by the modeling workflow, tabular or time-series diagnostic outputs, scripts for post-processing and figure generation, and image or visualization products associated with the manuscript. Use of the package depends on the intended task. Re-running the simulations requires the relevant modeling software, including ELM-BGC, ATS, and PFLOTRAN as ATS's geochemical engine. Inspecting outputs and reproducing figures requires Python with scientific plotting libraries such as Matplotlib, and three-dimensional model outputs may be viewed with ParaView. Geographic information system files or maps may be inspected with ArcGIS Pro or comparable GIS software. The data package is intended to enable traceability, reuse, and partial reproduction of the coupled land-to-watershed hydro-biogeochemical modeling workflow used to test how wildfire disturbance affects terrestrial carbon pools and downstream DOC dynamics.

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