KevinRyanUS Geological Surveykaryan@usgs.gov https://orcid.org/0000-0003-1202-3616 Vanessa A.Garayburu-CarusoPacific Northwest National Laboratory (PNNL)vanessa.garayburu-caruso@pnnl.gov https://orcid.org/0000-0003-3383-6237 ByronCrumpOregon State Universitybyron.crump@oregonstate.edu https://orcid.org/0000-0001-7062-1273 TedBambakidisOregon State Universitybambakit@oregonstate.edu https://orcid.org/0000-0001-8452-3500 PeterRaymondYale Universitypeter.raymond@yale.edu https://orcid.org/0000-0002-8564-7860 ShaodaLiuBeijing Normal Universityliushaoda@bnu.edu.cn https://orcid.org/0000-0002-0836-5085 BeckPowers-McCormackPacific Northwest National Laboratory (PNNL)bibi.powers-mccormack@pnnl.gov https://orcid.org/0009-0005-2125-1268 BrieanneForbesPacific Northwest National Laboratory (PNNL)brieanne.forbes@pnnl.gov https://orcid.org/0000-0001-9240-9687 JamesStegenPacific Northwest National Laboratory (PNNL)James.Stegen@pnnl.gov https://orcid.org/0000-0001-9135-7424 U.S. DOE > Office of Science > Biological and Environmental Research (BER) http://dx.doi.org/10.13039/100006206 fundingOrganization 2024 This data package is associated with the publication “Riverine dissolved organic matter transformations increase with watershed area, water residence time, and Damköhler numbers in nested watersheds” submitted to Biogeochemistry by Ryan et al., 2024 (DOI: https://doi.org/10.1007/s10533-024-01169-5). This study aims to investigate fundamental and transferable drivers of dissolved organic matter (DOM) diversity across five nested watersheds within the contiguous United States. DOM diversity was explored using ultrahigh-resolution Fourier transform ion cyclotron resonance mass spectrometry (FTICR-MS). The samples and the unprocessed FTICR-MS data used in this study are publicly available on the Environmental System Science Data Infrastructure for a Virtual Ecosystem (ESS-DIVE) data repository (see DOIs below). The data for the Willamette, Gunnison, Connecticut, and Deschutes basins were collected as part of a collaboration between the Watershed Rules of Life (WROL) project and Worldwide Hydrobiogeochemistry Observation Network for Dynamic River Systems (WHONDRS). The data for the Yakima River basin (YRB) was collected by the PNNL River Corridor SFA. The raw, unprocessed FTICR-MS data with additional (meta)data can be found at doi:10.15485/1895159 for WROL samples and doi:10.15485/1898912 for YRB samples. This data package contains the processed data used in the associated manuscript. This package also contains ancillary geospatial, hydrological, and geochemical information that supports the interpretation of the FTICR-MS data within Ryan et al., 2024.This data package is associated with the GitHub repository found at https://github.com/WHONDRS-Hub/rcsfa-RC4-WROL-YRB_DOM_Diversity.This data package was originally published August 2024. It was updated January 2025 (modified files). See the change history in the readme more details. At the directory level, the data package is comprised of three folders: (1) data, (2) output, and (3) src; and five additional files including the data dictionary (file ending in "_dd.csv”) and file-level metadata (file ending in “_flmd.csv”). The “src” folder contains the scripts used to process the FTICR data, conduct the analyses, and produce the manuscript figures. The inputs for these scripts are in the “data” folder and the returned outputs in the “output” folder. Inputs include temporal and spatial metadata associated with the sampling efforts, processed FTICR data, and total and normalized putative biochemical transformations per sample. Outputs include cleaned and combined data presented as tables, descriptive statistics, and plots. The file-level metadata file lists all files contained in this data package and descriptions for each. The data dictionary describes the units and definitions for each tabular data column or row header.River corridorWatershedsStreamOrganic matterOMDissolved organic matterDOMMass spectrometryESS-DIVE CSV File Formatting Guidelines Reporting Format ESS-DIVE File Level Metadata Reporting Format CATEGORICAL:NONEEARTH SCIENCE > TERRESTRIAL HYDROSPHERE > SURFACE WATERCATEGORICAL:GCMDFTICR-MSFourier transform ion cyclotron resonance mass spectrometryPutative biochemical transformationsWatershed areasWater residence timeDamköhler numbersLand useLand coverDissolved organic carbonDOCCVARIABLE:NONEEARTH SCIENCE > LAND SURFACE > LAND USE/LAND COVER > LAND USE/LAND COVER CLASSIFICATIONEARTH SCIENCE > AGRICULTURE > SOILS > CARBONVARIABLE:GCMD

Agarwal, D., Cholia, S., Hendrix, V. C., Crystal-Ornelas, R., Snavely, C., Damerow, J., & Varadharajan. (2022). ESS-DIVE Reporting Format for Dataset Metadata. Environmental Systems Science Data Infrastructure for a Virtual Ecosystem (ESS-DIVE), ESS-DIVE repository. https://doi.org/10.15485/1866026Garayburu-Caruso, V. A., Danczak, R. E., Stegen, J. C., Renteria, L., Mccall, M., Goldman, A. E., ... & Graham, E. B. (2020). Using community science to reveal the global chemogeography of river metabolomes. Metabolites, 10(12), 518.Otenburg O ; Barnes M ; Borton M A ; Chen X ; Chu R ; Farris Y ; Forbes B ; Fulton S G ; Garayburu-Caruso V A ; Goldman A E ; Gonzalez B I ; Grieger S ; Kaufman M H ; McKever S A ; Myers-Pigg A ; Pelly A ; Renteria L ; Scheibe T D ; Son K ; Torgeson J M ; Toyoda J G ; Stegen J C (2022): Temporal Study 2021-2022: Sample-Based Surface Water Chemistry and Organic Matter Characterization across Watersheds in the Yakima River Basin, Washington, USA (v2). River Corridor and Watershed Biogeochemistry SFA, ESS-DIVE repository. Dataset. doi:10.15485/1898912 accessed via https://data.ess-dive.lbl.gov/datasets/doi:10.15485/1898912 on 2024-02-23Ryan, K.A., Garayburu-Caruso, V.A., Crump, B.C. et al. Riverine dissolved organic matter transformations increase with watershed area, water residence time, and Damköhler numbers in nested watersheds. Biogeochemistry (2024). https://doi.org/10.1007/s10533-024-01169-5Torgeson J M ; Bambakidis T ; Bates T L ; Chu R ; Crump B C ; Danczak R E ; Forbes B ; Garayburu-Caruso V A ; Goldman A E ; Logozzo L ; Maavara T ; Martin E W ; McKever S A ; Powers-McCormack B ; Raymond P A ; Renteria L ; Toyoda J G ; Stegen J C (2022): WHONDRS Surface Water Dissolved Organic Carbon and FTICR-MS across Stream Orders in Four United States Watersheds in 2019 and 2020 (v3). River Corridor and Watershed Biogeochemistry SFA, ESS-DIVE repository. Dataset. doi:10.15485/1895159 accessed via https://data.ess-dive.lbl.gov/datasets/doi:10.15485/1895159 on 2024-02-23Velliquette, T., Welch, J., Crow, M., Devarakonda, R., Heinz, S., Crystal-Ornelas, R. (2021). ESS-DIVE Reporting Format for Comma-separated Values (CSV) File Structure. Environmental Systems Science Data Infrastructure for a Virtual Ecosystem (ESS-DIVE), ESS-DIVE Repository. https://doi.org/10.15485/1734841Velliquette, T., Welch, J., Crow, M., Devarakonda, R., Heinz, S., Crystal-Ornelas, R. (2021). ESS-DIVE Reporting Format for File-level Metadata. Environmental Systems Science Data Infrastructure for a Virtual Ecosystem (ESS-DIVE), ESS-DIVE Repository. https://doi.org/10.15485/1734840

This work is licensed under the Creative Commons Attribution 4.0 International License. To view a copy of this license, visit http://creativecommons.org/licenses/by/4.0/. 20192022 BLU-BLU: Blue River, Oregon, United States -122.332-122.33244.162344.1623 BLU-TID: Blue River below Tidbits Creek, Oregon, United States -122.265-122.26544.217944.2179 BRO-LAP: Brown Creek, Oregon, United States -121.796-121.79643.723643.7236 CT-BUNN: Bunnell Brook, Connecticut, United States -72.965-72.96541.786241.7862 CT-EBRA: East Branch Passumpsic River, Vermont, United States -71.8981-71.898144.633944.6339 CT-FARM: Farmington River, Connecticut, United States -72.7594-72.759441.908341.9083 CT-MOOS: Moose River, Vermont, United States -71.8378-71.837844.511744.5117 CT-NEPA: Nepaug River, Connecticut, United States -72.9701-72.970141.820741.8207 CT-PASS: Passumpsic River, Vermont, United States -72.0393-72.039344.365644.3656 CT-PHEL: Phelps Brook, Connecticut, United States -72.9649-72.964941.799841.7998 CT-POPE: Pope Brook, Vermont, United States -72.125-72.12544.476144.4761 CT-SLPR: Sleepers River, Vermont, United States -72.0389-72.038944.435344.4353 CT-STIL: Still River, Connecticut, United States -73.0334-73.033441.967941.9679 CT-THOM: Connecticut River, Connecticut, United States -72.6058-72.605841.987241.9872 CT-UNIO: Farmington River at Unionville, Connecticut, United States -72.887-72.88741.755541.7555 CT-W9: W-9, Pope Brook Tributary, Vermont, United States -72.1622-72.162244.490644.4906 CUL-LAP: Cultus River, Oregon, United States -121.7977-121.797743.822843.8228 DES-BFA: Deschutes River at Benham Falls, Oregon, United States -121.412-121.41243.930543.9305 DES-LAP: Deschutes River at La Pine, Oregon, United States -121.7772-121.777243.81443.814 DES-MAD: Deschutes River near Madras, Oregon, United States -121.2297-121.229744.742844.7428 DES-MOO: Deschutes River near Biggs, Oregon, United States -120.9044-120.904445.622245.6222 DES-WIC: Deschutes River below Wikiup Reservoir, Oregon, United States -121.6873-121.687343.686243.6862 EAS-ALM: East River at Almont, Colorado, United States -106.8475-106.847538.664438.6644 EAS-BRA: Bradley Creek tributary of East River, Colorado, United States -107.0028-107.002838.985838.9858 EAS-PUM: East River pump house, Colorado, United States -106.9509-106.950938.922638.9226 EAS-ROC: Rock Creek tributary of East River, Colorado, United States -107.0051-107.005138.982738.9827 EAS-RUS: Rustlers Creek tributary of East River, Colorado, United States -107.0065-107.006538.990538.9905 GUN-GRJ: Gunnison River near Grand Junction, Colorado, United States -108.45-108.4538.983338.9833 GUN-GUN: Gunnison River near Gunnison, Colorado, United States -106.9561-106.956138.529238.5292 GUN-R32: Gunnison River at Road 32, Colorado, United States -106.9956-106.995638.517238.5172 GUN-TUN: Gunnison River below Gunnison Tunnel, Colorado, United States -107.6483-107.648338.529238.5292 HJA-WS1: HJ Andrews watershed 1, Oregon, United States -122.2568-122.256844.208544.2085 HJA-WS2: HJ Andrews watershed 2, Oregon, United States -122.244-122.24444.213444.2134 LDS-LAP: Little Deschutes River near La Pine, Oregon, United States -121.503-121.50343.689243.6892 LOO-BLU: Lookout Creek near Blue River, Oregon, United States -122.257-122.25744.209744.2097 MCK-WAL: McKenzie River near Walterville, Oregon, United States -122.7723-122.772344.069644.0696 T02: Yakima at Mabton, Washington, United States -119.9999-119.999946.232146.2321 T03: Yakima at Union Gap, Washington, United States -120.4703-120.470346.530846.5308 T05P: Little Naches at Nile, Washington, United States -121.0992-121.099246.98946.989 T06: American River, Washington, United States -121.1695-121.169546.977846.9778 T07: Yakima at Kiona, Washington, United States -119.4741-119.474146.255346.2553 T41: Naches River Craig Road 1, Washington, United States -120.7004-120.700446.724146.7241 T42: Naches River Craig Road 2, Washington, United States -120.7143-120.714346.728946.7289 TAY-RES: Taylor River below reservoir, Colorado, United States -106.6086-106.608638.818338.8183 TAY-TAY: Taylor River at Taylor Park, Colorado, United States -106.567-106.56738.860438.8604 TRO-GAT: Trout Creek, Oregon, United States -121.066-121.06644.801244.8012 WHY-SIS: Whychus Creek, Oregon, United States -121.5441-121.544144.287944.2879 WIL-COR: Willamette River at Corvallis, Oregon, United States -123.2568-123.256844.566444.5664 WIL-GOS: Coast Fork Willamette River, Oregon, United States -122.9653-122.965343.980643.9806 WIL-HAR: Willamette River at Harrisburg, Oregon, United States -123.1748-123.174844.270144.2701 WIL-JAS: Middle Fork Willamette River, Oregon, United States -122.905-122.90543.998343.9983 WIL-POR: Willamette River at Portland, Oregon, United States -122.6692-122.669245.517545.5175 Vanessa A.Garayburu-CarusoPacific Northwest National Laboratory (PNNL)vanessa.garayburu-caruso@pnnl.gov https://orcid.org/0000-0003-3383-6237 River Corridor and Watershed Biogeochemistry SFA For a full description of the methods, see the methods section in Ryan et al., 2024. Briefly, water samples were collected at 52 sites within five nested watersheds located in the contiguous United States. Samples were analyzed for dissolved organic carbon (DOC) and dissolved organic matter (DOM) chemistry via ultrahigh-resolution Fourier transform ion cyclotron resonance mass spectrometry (FTICR-MS). DOM data were used to infer putative biochemical transformations following methods previously published in Garayburu-Caruso et al., 2020. Patterns in DOM molecular diversity and putative biochemical transformations were assessed across gradients of explanatory variables associated with watershed characteristics (e.g., watershed area, water residence time, land cover) to investigate fundamental and transferable drivers of DOM diversity across watersheds. Approach to change history and versioning:Updates to data package version: When any file within a data package is updated, the data package version number is updated. The data package version number is indicated in the title of the data package, the data package folder name, and in the change history table below. You can access previous versions of the data package by sending a request to ESS-DIVE. Timothy Scheibe Pacific Northwest National Laboratory tim.scheibe@pnnl.gov principalInvestigator DOE:DOE Award #54737 v2_Ryan_2024_WROL_YRB_DOM_Diversity_Manuscript_Data_Package.zipapplication/x-zip-compressed