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DOE OSTI2024

Disentangling the effects of sulfate and other seawater ions on microbial communities and greenhouse gas emissions in a coastal forested wetland

Seawater intrusion into freshwater wetlands causes changes in microbial communities and biogeochemistry, but the exact mechanisms driving these changes remain unclear. Here we use a manipulative laboratory microcosm experiment, combined with DNA sequencing and biogeochemical measurements, to tease apart the effects of sulfate from other seawater ions. We examined changes in microbial taxonomy and function as well as emissions of carbon dioxide, methane, and nitrous oxide in response to changes in ion concentrations. Greenhouse gas emissions and microbial richness and composition were altered by artificial seawater regardless of whether sulfate was present, whereas sulfate alone did not alter emissions or communities. Surprisingly, addition of sulfate alone did not lead to increases in the abundance of sulfate reducing bacteria or sulfur cycling genes. Similarly, genes involved in carbon, nitrogen, and phosphorus cycling responded more strongly to artificial seawater than to sulfate. These results suggest that other ions present in seawater, not sulfate, drive ecological and biogeochemical responses to seawater intrusion and may be drivers of increased methane emissions in soils that received artificial seawater addition. A better understanding of how the different components of salt water alter microbial community composition and function is necessary to forecast the consequences of coastal wetland salinization.

54 ENVIRONMENTAL SCIENCES↗

DOE OSTI2020

Local-scale Arctic tundra heterogeneity affects regional-scale carbon dynamics

In northern Alaska nearly 65% of the terrestrial surface is composed of polygonal ground, where geomorphic tundra landforms disproportionately influence carbon and nutrient cycling over fine spatial scales. Process-based biogeochemical models used for local to Pan-Arctic projections of ecological responses to climate change typically operate at coarse-scales (1km 2 –0.5°) at which fine-scale (<1km 2 ) tundra heterogeneity is often aggregated to the dominant land cover unit. Here, we evaluate the importance of tundra heterogeneity for representing soil carbon dynamics at fine to coarse spatial scales. We leveraged the legacy of data collected near Utqiagvik, Alaska between 1973 and 2016 for model initiation, parameterization, and validation. Simulation uncertainty increased with a reduced representation of tundra heterogeneity and coarsening of spatial scale. Hierarchical cluster analysis of an ensemble of 21 st -century simulations reveals that a minimum of two tundra landforms (dry and wet) and a maximum of 4km 2 spatial scale is necessary for minimizing uncertainties (<10%) in regional to Pan-Arctic modeling applications.

54 ENVIRONMENTAL SCIENCES↗

DOE OSTI2025

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

18-O↗

DOE OSTI2021

Regional environmental controllers influence continental scale soil carbon stocks and future carbon dynamics

Abstract Understanding the influence of environmental factors on soil organic carbon (SOC) is critical for quantifying and reducing the uncertainty in carbon climate feedback projections under changing environmental conditions. We explored the effect of climatic variables, land cover types, topographic attributes, soil types and bedrock geology on SOC stocks of top 1 m depth across conterminous United States (US) ecoregions. Using 4559 soil profile observations and high-resolution data of environmental factors, we identified dominant environmental controllers of SOC stocks in 21 US ecoregions using geographically weighted regression. We used projected climatic data of SSP126 and SSP585 scenarios from GFDL-ESM 4 Earth System Model of Coupled Model Intercomparison Project phase 6 to predict SOC stock changes across continental US between 2030 and 2100. Both baseline and predicted changes in SOC stocks were compared with SOC stocks represented in GFDL-ESM4 projections. Among 56 environmental predictors, we found 12 as dominant controllers across all ecoregions. The adjusted geospatial model with the 12 environmental controllers showed an R 2 of 0.48 in testing dataset. Higher precipitation and lower temperatures were associated with higher levels of SOC stocks in majority of ecoregions. Changes in land cover types (vegetation properties) was important in drier ecosystem as North American deserts, whereas soil types and topography were more important in American prairies. Wetlands of the Everglades was highly sensitive to projected temperature changes. The SOC stocks did not change under SSP126 until 2100, however SOC stocks decreased up to 21% under SSP585. Our results, based on environmental controllers of SOC stocks, help to predict impacts of changing environmental conditions on SOC stocks more reliably and may reduce uncertainties found in both, geospatial and Earth System Models. In addition, the description of different environmental controllers for US ecoregions can help to describe the scope and importance of global and local models.

58 GEOSCIENCES↗

DOE OSTI2025

WHONDRS River Corridor Sediment and Water Geochemistry and In Situ Sensor Data from 7 Perennial and 7 Intermittent Streams across San Antonio, Texas (v3)

This dataset supports a broader study examining the effects of intermittency on sediment respiration. The dataset provides sediment and surface water geochemistry and in situ sensor data from 7 perennial and 7 intermittent streams in San Antonio, Texas. Each stream/site was visited both in summer during base flow (July-September 2023) and winter during peak flow (January-February 2024). Related data were collected and will be published separately in collaboration with A. Veach. The data package was originally published in April 2025. It was updated in June 2025 (v2; modified and new files) and September 2025 (v3; 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 two folders of field photos and videos, one folder of raw Fourier transform ion cyclotron resonance mass spectrometry (FTICR-MS) data and one main data folder containing (1) file-level metadata; (2) data dictionary; (3) field metadata; (4) readme; (5) international generic sample number (IGSN) mapping file; (6) field protocol; (7) a subfolder with sample data; and (8) a subfolder with sensor data. The sample data subfolder contains (1) surface water and sediment dissolved organic carbon (DOC, measured as non-purgeable organic carbon, NPOC) data and averages; (2) surface water and sediment total nitrogen data and averages; (3) sediment grain size data; (4) sediment iron (II) data and averages; (5) wet sediment mass, dry sediment mass, water mass, and wet sediment volume in incubation and sediment ICR vials; (7) sediment incubation respiration rate data and averages; (8) normalized respiration rate data and averages; (9) methods codes; (10) sediment percent carbon and nitrogen; (11) sediment X-ray diffraction (XRD) data; (12) gravimetric moisture and averages; (13) a subfolder with sediment incubation respiration data, scripts, and plots; (14) surface water and sediment FTICR methods; and (15) a subfolder of 9.4 Tesla (9.4T) FTICR-MS data. This folder contains five subfolders, one containing the sediment .xml data files, one containing the water .xml files, one containing the sediment CoreMS output files, one containing the water CoreMS output files, and the other containing instructions and scripts for processing the files in CoreMS (https://github.com/EMSL-Computing/CoreMS). The sensor data subfolder contains (1) a subfolder with miniDOT dissolved oxygen and temperature data and plots; (2) miniDOT dissolved oxygen and temperature summary data; and (3) miniDOT installation methods. All files are .csv, .pdf, .R, .xml, .d, .html, .Rmd, .py, .cal, .json, .jpg, .jpeg, .png, .mov, or .mp4. CORRECTION: The data processing methods for FTICR described in “v3_WHONDRS_AV1_Methods_Codes.csv” mistakenly indicate that users should process the data in Formultitude. The corrected description should read: “Both unprocessed and processed data are provided to allow users flexibility in data processing. Instructions and scripts for processing the data using CoreMS are included.” CORRECTION: Carbon and nitrogen content are reported as percentages. The current column headers "01395_C_percent_per_mg" and "01397_N_percent_per_mg" are incorrect. These should read "01395_C_percent" and "01397_N_percent" and will be corrected in the next version of this data package.

54 ENVIRONMENTAL SCIENCES↗

DOE OSTI2021

Phosphorus availability and leaching losses in annual and perennial cropping systems in an upper US Midwest landscape

Abstract Excessive phosphorus (P) applications to croplands can contribute to eutrophication of surface waters through surface runoff and subsurface (leaching) losses. We analyzed leaching losses of total dissolved P (TDP) from no-till corn, hybrid poplar ( Populus nigra X P. maximowiczii ), switchgrass ( Panicum virgatum ), miscanthus ( Miscanthus giganteus ), native grasses, and restored prairie, all planted in 2008 on former cropland in Michigan, USA. All crops except corn (13 kg P ha −1 year −1 ) were grown without P fertilization. Biomass was harvested at the end of each growing season except for poplar. Soil water at 1.2 m depth was sampled weekly to biweekly for TDP determination during March–November 2009–2016 using tension lysimeters. Soil test P (0–25 cm depth) was measured every autumn. Soil water TDP concentrations were usually below levels where eutrophication of surface waters is frequently observed (> 0.02 mg L −1 ) but often higher than in deep groundwater or nearby streams and lakes. Rates of P leaching, estimated from measured concentrations and modeled drainage, did not differ statistically among cropping systems across years; 7-year cropping system means ranged from 0.035 to 0.072 kg P ha −1 year −1 with large interannual variation. Leached P was positively related to STP, which decreased over the 7 years in all systems. These results indicate that both P-fertilized and unfertilized cropping systems may leach legacy P from past cropland management.

54 ENVIRONMENTAL SCIENCES↗

DOE OSTI2023

Surface Water Disinfection Byproducts and Organic Matter Characterization Data Associated with: “Disinfection byproducts formed during drinking water treatment reveal an export control point for dissolved organic matter in a subalpine headwater stream”

This dataset is associated with the publication “Disinfection byproducts formed during drinking water treatment reveal an export control point for dissolved organic matter in a subalpine headwater stream” published in Water Research X (Leonard et al. 2022; https://doi.org/10.1016/j.wroa.2022.100144). The associated study analyzed temporal trends from the Town of Crested Butte water treatment facility and synoptic sampling at Coal Creek in Crested Butte, Colorado, US. This work demonstrates how drinking water quality archives combined with synoptic sampling and targeted analyses can be used to identify and understand export control points for dissolved organic matter. This dataset is comprised of one main data folder containing (1) file-level metadata; (2) data dictionary; (3) metadata and international geo-sample number (IGSN) mapping file; (4) dissolved organic carbon (DOC), ultraviolet absorbance at 254 nanometers (UV254), total nitrogen (TN), and specific ultraviolet absorbance (SUVA) data; (5) disinfection bioproduct formation potential (DBP-FP) data; (6) readme; (7) methods codes; (8) water collection protocol; (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); and (10) folder of excitation emissions matrix (EEM) spectra. The FTICR folder contains a file of DOC (measured as non-purgeable organic carbon; NPOC) used for FTICR sample preparation. The FTICR folder also contains three subfolders: one subfolder containing the raw .xml data files, one containing the processed data, 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, .dat, .R, .ref, or .xml

54 ENVIRONMENTAL SCIENCES↗

DOE OSTI2023

How does Mercury Methylation Respond to Intensive Forest Management and the Creation of Anoxia in Floodplain Soils

This research endeavor, entitled “How does Mercury Methylation Respond to Intensive Forest Management and the Creation of Anoxia in Floodplain Soils?” represents a collaborative effort undertaken by the University of North Carolina at Greensboro, led by Principal Investigator Dr. James S. Coleman, the United States Forest Service Santee Experimental Forest (SEF) Station Director Dr. Carl C. Trettin as Co-Principal Investigator, and The Chinese University of Hong Kong Dr. Martin Tsz-Ki Tsui and Dr. Alex T. Chow serving as Co-Principal Investigators. The overarching objective of this proposed project was to capture and elucidate the immediate and short-term effects of forest disturbances, namely clear-cutting and thinning, on the biogeochemical cycling of mercury (Hg) within the SEF in Huger, South Carolina. To accomplish this objective, a two-year exploratory study was proposed to conduct soil sampling and measurements of Hg and toxic methylmercury (MeHg), and soil physiochemical data within the experimental watershed (WS77) at SEF, following the clear-cutting process initiated for the preparation of the native longleaf pine restoration project by the USFS. Based on our mercury and hydrological data assessment, we concluded that the implementation of forest management practices, particularly mechanical thinning and clear-cutting, appears to enhance the potential for Hg methylation. Furthermore, these forest management practices may disrupt and alter the storage, mobility, and transformations of atmospherically deposited Hg in these lowland forests. We advocate for further research to comprehensively evaluate the impact of forest management on Hg cycling within forest ecosystems.

54 ENVIRONMENTAL SCIENCES↗

DOE OSTI2020

Representing the function and sensitivity of coastal interfaces in Earth system models

Not Available

54 ENVIRONMENTAL SCIENCES↗

DOE OSTI2021

Specific conductivity, pH, dissolved oxygen, water temperature and alkalinity in-situ data; Slate River floodplain, Crested Butte, CO; March 2021-October 2021

This data package includes a time-series of field measurements from March to October 2021 in groundwater and surface water from the Slate River floodplain in Crested Butte, CO, a focus field site for the SLAC Floodplain Hydro-Biogeochemistry SFA. The data was generated as part of the work targeting the overarching research question for the SLAC SFA: How do ubiquitous subsurface interfaces mediate molecular-scale biogeochemical processes and groundwater quality in floodplains and watersheds? The data package includes 5 data files, one for each measured variable: specific conductivity, pH, dissolved oxygen, water temperature and alkalinity. All measurements were recorded in the field immediately after water sampling. Groundwater samples were extracted from a network of installed rhizons (Rhizosphere Research Products, part no. 19.60.21F, 0.6 micrometer mesh size) and piezometer wells within the floodplain. In addition to the data files, there is a terminology file explaining the terms used, a file level metadata file, and a sensor file with metadata about the sensors used.All files are in csv format.

54 ENVIRONMENTAL SCIENCES↗

DOE OSTI2022

In-situ electrochemical and water quality data; Slate River and East River floodplains, Crested Butte, CO; May 2022-September 2022

This data package includes a time-series of field measurements from May to September 2022 in groundwater and surface water from the Slate River and East River floodplains in Crested Butte, CO, a focus field site for the SLAC Floodplain Hydro-Biogeochemistry SFA. The data was generated as part of the work targeting the overarching research question for the SLAC SFA: How do ubiquitous subsurface interfaces mediate molecular-scale biogeochemical processes and groundwater quality in floodplains and watersheds? The data package includes 5 data files, one for each measured variable: specific conductivity, pH, dissolved oxygen, water temperature and alkalinity. All measurements were recorded in the field immediately after water sampling. Groundwater samples were extracted from a network of installed rhizons (Rhizosphere Research Products, part no. 19.60.21F, 0.6 micrometer mesh size) and piezometer wells within the floodplain. In addition to the data files, there is a terminology file explaining the terms used, a file level metadata file, and a sensor file with metadata about the sensors used.All files are in csv format.

54 ENVIRONMENTAL SCIENCES↗

DOE OSTI2021

Specific conductivity, pH, dissolved oxygen, water temperature, alkalinity and sulfide in-situ data; Slate River floodplain, Crested Butte, CO; May 2020-October 2020

This data package includes a time-series of field measurements from May to October 2020 in groundwater and surface water from the Slate River floodplain in Crested Butte, CO, a focus field site for the SLAC Floodplain Hydro-Biogeochemistry SFA. The data was generated as part of the work targeting the overarching research question for the SLAC SFA: How do ubiquitous subsurface interfaces mediate molecular-scale biogeochemical processes and groundwater quality in floodplains and watersheds? The data packade includes 6 data files, one for each measured variable: specific conductivity, pH, dissolved oxygen, water temperature, alkalinity and sulfide. All measurements were recorded in the field immediately after water sampling. Groundwater samples were extracted from a network of installed rhizons (Rhizosphere Research Products, part no. 19.60.21F, 0.6 micrometer mesh size) and piezometer wells within the floodplain. In addition to the data files, there is a terminology file explaining the terms used, a file level metadata file, and a sensor file with metadata about the sensors used.All files are in csv format.

54 ENVIRONMENTAL SCIENCES↗

DOE OSTI2021

CO2 partial pressure and fluxes in the Amazon River Plume using in situ and remote sensing data

Estimations of the global carbon budget include a quantitative understanding of the evolving processes that occur along river-to-ocean gradients. However, high spatiotemporal resolution observations of these processes are limited. Here we present in situ measurements of the partial pressure of CO2 (pCO2) made through the Amazon River plume (ARP) during different discharge seasons, from 2010-2012. We evaluated the spatiotemporal distribution of pCO2 using Soil Moisture and Ocean Salinity (SMOS) satellite observations for each hydrologic period in the ARP. Regression models were used to estimate pCO2 at the ARP for the period of 2010-2014. From these distributions we calculated sea-air gas exchange of CO2 between the plume waters and the atmosphere (F_co2^sea). Intra-annual variability of F_co2^sea was related to discharge at the river mouth and ocean currents as well as trade winds in the plume. Climatic events during the study period had a significant impact on the F_co2^sea. Including the plume area closer to the river mouth makes the ARP a net source of CO2 with an annual net sea-air flux of 8.6 ±7.1 Tg C y-1 from 2011-2014.

Amazon↗

DOE OSTI2022

Organic matter concentration and composition of experimentally burned open air and muffle furnace vegetation chars across differing burn severity and feedstock types from Pacific Northwest, USA (v4).

This dataset represents results from an experimental study designed to compare how the chemical composition of organic matter changes across different burn conditions and feedstock materials. The dataset provides both solid and dissolved phase bulk concentration and organic matter characterization data from experimentally generated chars. Chars were created in a closed muffle furnace or on an open burn table from four different feedstock species representing vegetation commonly impacted by fire regimes across the Pacific Northwest, USA. This data can be used to compare how different burn conditions may influence resultant organic matter chemistry and help further our understanding of potential biogeochemical impacts on river corridors post-fire. This dataset is comprised of one data package readme, one data dictionary (dd), one file level metadata (flmd), fourteen burn table videos, burn table video metadata and three folders containing (A) data; (B) metadata and protocols; and (C) photos. The folder names and the file name of the data package readme include a version number which will be updated with future iterations of this data package. The data folder includes (1) solid carbon and solid nitrogen; (2) dissolved organic carbon (DOC, measured as non-purgeable organic carbon, NPOC) and total dissolved nitrogen (TN); (3) pH; (4) thermocouple time series temperature; (5) methods codes; (6) installation methods; (7) excitation emissions matrix (EEM) methods information; (8) a folder of excitation emissions matrix (EEM) fluorescence and absorbance spectra in dissolved organic matter and EEMs processing instructions; (9) solid state carbon-13 and solution state phosphorus nuclear magnetic resonance (13-C NMR and 31-P NMR) data and methods; (10) benzene polycarboxylic acid (BPCA) concentration and stable isotope data; (11) FTICR-MS methods; (12) Inductively coupled plasma (ICP) data for total calcium, magnesium, iron, aluminum, potassium, phosphorus, sodium, and sulfur along with sodium hydroxide-ethylenediaminetetraacetic acid (sodium hydroxide-EDTA) extractable calcium, magnesium, iron, aluminum, potassium, phosphorus, and sulfur; (13) a folder of phosphorus, carbon, and nitrogen X-ray absorption near edge structure (P-XANES, N-XANES, C-XANES) data for samples and standards; (14) P-XANES, N-XANES, C-XANES methods; (15) molybdate reactive phosphorus; and (16) folder of high resolution characterization of organic matter via 21 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 .txt data files and a subfolder containing instruments for using Formularity (https://omics.pnl.gov/software/formularity) and an R script to process the data based on the user's specific needs. The metadata and protocols folder includes (1) international geo-sample number (IGSN) mapping file (2) burn and laboratory metadata; (3) burn protocol; (4) laboratory protocol; (5) vegetation collection metadata; and (6) vegetation collection protocol. The folder contains photos of the solid chars. All files are .csv, .txt, .pdf, .jpg, .jpeg, .R, .ref, or .mp4. The data package was originally published October 2022 (v1). It was updated April 2023 (v2; new data files), September 2023 (v3; new and corrected data files), and September 2024 (v4; new and added/updated files). Metadata files were also updated to reflect these changes. See the change history section in the readme for more details.

54 ENVIRONMENTAL SCIENCES↗

DOE OSTI2023

Tellurium Goes for a Ride on the “Ferrous” Wheel: Interactions of Te(VI) and Te(IV) with Fe(II)-Bearing Minerals

Compared to more abundant metalloids (e.g., As, Se, and Sb), little is known regarding the biogeochemistry of tellurium (Te), a critical metal whose use in CdTe photovoltaic solar cells is driving increasing global demand for this element. In this study, to understand the redox behavior of Te under ferrugenic/sulfidogenic conditions, we examined the potential for reduction of Te(VI) and Te(IV) in aqueous suspensions containing Fe(II) as siderite, vivianite, green rust, magnetite, or mackinawite; Fe(II)-bearing minerals which are often formed during microbial reduction of Fe(III) oxides. In the mackinawite systems, complete reduction of Te(VI) or Te(IV) to Te(0) was observed within 12 h, and near complete reduction (>90% Te(0)) was observed within 2.5 days in the green rust systems. In the presence of siderite, complete reduction of Te(VI) or Te(IV) to Te(0) occurred within 60 days. We observed >60% reduction of Te(VI) to Te(IV) within 2.5 days in the magnetite system, but Te(0) did not form until 120 days; however, complete reduction to Te(0) was observed within 120 days when starting with Te(IV). With vivianite there was >80% reduction of Te(VI) to Te(IV) within 12 h, without further reduction to Te(0) over the duration of the experiment (120 days); in the Te(IV)-vivianite system, there was no evidence of Te(IV) reduction within 120 days. The reduction of Te(VI) and Te(IV) in soils and sediments has been largely attributed to direct reduction by microbes; however, the reduction of Te(VI) and Te(IV) by Fe(II)-bearing minerals suggests that abiotic or coupled biotic-abiotic processes may also play a critical role in Te redox chemistry in natural and engineered environments.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2025

A continental scale analysis reveals widespread root bimodality

An improved understanding of root vertical distribution is crucial for assessing plant-soil-atmosphere interactions and their influence on the land carbon sink. Here, we analyze a continental-scale dataset of fine roots reaching 2 meters depth, spanning from Alaskan tundra to Puerto Rican forests. Contrary to the expectation that fine root abundance decays exponentially with depth, we found root bimodality at ~20% of 44 sites, with secondary biomass peaks often below 1m. Root bimodality was more likely in areas with low total fine root biomass and was more frequent in shrublands than grasslands. Notably, secondary peaks coincided with high soil nitrogen content at depth. Our analyses suggest that deep soil nutrients tend to be underexploited, while root bimodality offers plants a mechanism to tap into deep soil resources. Our findings add to the growing recognition that deep soil dynamics are systematically overlooked, and calls for more research attention to this deep frontier in the face of global environmental change.

59 BASIC BIOLOGICAL SCIENCES↗

DOE OSTI2022

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↗

DOE OSTI2022

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↗