WHONDRS River Corridor Surface Water Metabolites and Geochemistry from Global Sites

Dataset · Thu Jan 01 00:00:00 EST 2026

DOI:https://doi.org/10.15485/3024129· OSTI ID:3024129

Goldman, Amy E. ^[1]; Chu, Rosalie ^[1]; Danczak, Robert E. ^[1]; Forbes, Brieanne ^[1]; Garayburu-Caruso, Vanessa A. ^[1]; Hager, Jacqueline R. ^[1]; McKever, Sophia A. ^[1]; Morad, Joseph W. ^[2]; Renteria, Lupita ^[1]; Tolic, Nikola ^[1]; Torgeson, Joshua M. ^[1]; Toyoda, Jason G. ^[1]; Stegen, James C. ^[1]; WHONDRS Consortium, The

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1. Pacific Northwest National Laboratory
2. New Jersey Department of Environmental Protection

This dataset supports a broader study examining the character of organic matter that may be delivered to subsurface sediments via hydrologic exchange. To implement the global survey, free stream sampling kits were provided to interested volunteers throughout the world. Samples were collected with minimal constraints in terms of location, but following strict protocols, and shipped for metabolomic analysis via Fourier transform ion cyclotron resonance mass spectrometry (FTICR-MS). In addition, basic geochemistry analyses (e.g., dissolved organic matter concentration) were conducted, standardized photos of each field system were taken, and extensive metadata were captured. Sampling began in 2018 and is ongoing as of 2025. This dataset is comprised of one folders of field photos, 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; and (7) a subfolder with sample data. The sample data subfolder contains (1) surface water dissolved organic carbon (DOC, measured as non-purgeable organic carbon, NPOC) data and averages; (2) methods codes; (3) surface water FTICR methods; and (4) a subfolder of 12 Tesla (12T) FTICR-MS data. This folder contains three subfolders, one containing the.xml files, one containing the CoreMS output files, and the other containing instructions and scripts for processing the files in CoreMS (https://github.com/EMSL-Computing/CoreMS). All files are .csv, .pdf, .R, .xml, .html, .Rmd, .py, .cal, .json, .jpg, .jpeg, or .png. For details on how to navigate data packages generated by this project, see https://data.ess-dive.lbl.gov/portals/PNNLRiverCorridorSFA/About.

• Research Organization: River Corridor Hydro-biogeochemistry from Molecular to Multi-Basin Scales SFA
• Sponsoring Organization: ESS-DIVE; U.S. DOE > Office of Science > Biological and Environmental Research (BER)
• DOE Contract Number: AC02-05CH11231
• Other Award/Contract Number: DOE Award #54737
• OSTI ID: 3024129
• Country of Publication: United States
• Language: English

Related Subjects

Biogeochemistry
Catchment
Dissolved organic carbon
Distributed data generation
DOC
ESS-DIVE CSV File Formatting Guidelines Reporting Format
ESS-DIVE File Level Metadata Reporting Format
ESS-DIVE Location Metadata Reporting Format
ESS-DIVE Sample ID and Metadata Reporting Format
ESS-DIVE Water-Soil-Sediment Chemistry Reporting Format
Fourier transform ion cyclotron resonance mass spectrometry
Freshwater
FTICR-MS
Hydraulic exchange
Hydrobiogeochemical function
Hydrology
Non-purgeable organic carbon
NPOC
Organic matter
Perennial
River
River corridor
Stream
Surface water
Watershed