FTICR-MS Data from Multi-continent River Water and Sediment and from Coastal River Fresh and Saline Sediment Associated with: “Dissolved Organic Matter Functional Trait Relationships are Conserved Across Rivers”

Garayburu-Caruso, Vanessa A.; Goldman, Amy E.; Toyoda, Jason G.; Chu, Rosalie; Renteria, Lupita; Stegen, James C.; Sengupta, Aditi; Torgeson, Joshua M.; Willi, Kathryn; Ross, Matthew

doi:10.15485/1824222

Title: FTICR-MS Data from Multi-continent River Water and Sediment and from Coastal River Fresh and Saline Sediment Associated with: “Dissolved Organic Matter Functional Trait Relationships are Conserved Across Rivers”

Dataset
Other Related Research

Abstract

This data package is associated with the publication “Dissolved Organic Matter Functional Trait Relationships are Conserved Across Rivers” submitted to PNAS (Stegen et al., 2023). The study aims to understand large-scale spatial structure of the dissolved organic matter (DOM) thermodynamic traits and inter-trait relationships by investigating (1) river water and sediments collected along 97 rivers spanning 3 continents and (2) coastal sediment collected from fresh and saline locations in Pacific and Gulf/Atlantic rivers. Sediment extracts and water samples were analyzed using ultrahigh resolution Fourier transform ion cyclotron resonance mass spectrometry (FTICR-MS). This dataset is comprised of three folders (1) Coastal, (2) WHONDR_S19S, and (3) Data_Dictionaries. Coastal contains (1) a subfolder with processed FTICR-MS data as csv files and sample collection metadata, (2) a subfolder with R scripts used to process the data and create associated figures, (3) a subfolder with the raw, unprocessed FTICR-MS data as .xml files, and (4) a readme file with more information about the dataset and instructions for using Formularity (https://omics.pnl.gov/software/formularity). WHONDRS_S19S contains (1) a csv file with processed FTICR data, (2) a csv with sample collection metadata, (3) a csv with sample geospatial data, (4) a csv with simulated lambda model outputs, (5) a subfoldermore »« less

Authors:

;

Pacific Northwest National Laboratory; Pacific Northwest National Laboratory
Pacific Northwest National Laboratory
California Lutheran University
Colorado State University

Publication Date:: Sat Jan 01 04:00:00 UTC 2022

Research Org.:: Environmental System Science Data Infrastructure for a Virtual Ecosystem; Early Career Research Program: Watershed Perturbation-Response Traits Derived Through Ecological Theory

Sponsoring Org.:: U.S. DOE > Office of Science > Biological and Environmental Research (BER); U.S. DOE > Office of Science > Early Career Research Program

Subject:: 54 ENVIRONMENTAL SCIENCES; Coastal; EARTH SCIENCE > TERRESTRIAL HYDROSPHERE > SURFACE WATER; ESS-DIVE File Level Metadata Reporting Format; FTICR-MS; Fourier transform ion cyclotron resonance mass spectrometry; Mass spectrometry; Metabolite; Metabolomics; OM thermodynamic traits (Gibbs free energy and thermodynamic efficiency); Organic matter; River; River corridor; Sediments; Stream; Thermodynamics; Tidal; stream

OSTI Identifier:: 1824222

DOI:: https://doi.org/10.15485/1824222

Citation Formats


                    Garayburu-Caruso, Vanessa A., Goldman, Amy E., Toyoda, Jason G., Chu, Rosalie, Renteria, Lupita, Stegen, James C., Sengupta, Aditi, Torgeson, Joshua M., Willi, Kathryn, and Ross, Matthew. FTICR-MS Data from Multi-continent River Water and Sediment and from Coastal River Fresh and Saline Sediment Associated with: “Dissolved Organic Matter Functional Trait Relationships are Conserved Across Rivers”.  United States: N. p., 2022. 
        Web.  doi:10.15485/1824222.

Copy to clipboard


                    Garayburu-Caruso, Vanessa A., Goldman, Amy E., Toyoda, Jason G., Chu, Rosalie, Renteria, Lupita, Stegen, James C., Sengupta, Aditi, Torgeson, Joshua M., Willi, Kathryn, & Ross, Matthew. FTICR-MS Data from Multi-continent River Water and Sediment and from Coastal River Fresh and Saline Sediment Associated with: “Dissolved Organic Matter Functional Trait Relationships are Conserved Across Rivers”.  United States.  doi:https://doi.org/10.15485/1824222

Copy to clipboard


                    Garayburu-Caruso, Vanessa A., Goldman, Amy E., Toyoda, Jason G., Chu, Rosalie, Renteria, Lupita, Stegen, James C., Sengupta, Aditi, Torgeson, Joshua M., Willi, Kathryn, and Ross, Matthew. 2022.  
"FTICR-MS Data from Multi-continent River Water and Sediment and from Coastal River Fresh and Saline Sediment Associated with: “Dissolved Organic Matter Functional Trait Relationships are Conserved Across Rivers”".  United States.  doi:https://doi.org/10.15485/1824222.  https://www.osti.gov/servlets/purl/1824222. Pub date:Sat Jan 01 04:00:00 UTC 2022

Copy to clipboard


                    
@article{osti_1824222,

  title        = {FTICR-MS Data from Multi-continent River Water and Sediment and from Coastal River Fresh and Saline Sediment Associated with: “Dissolved Organic Matter Functional Trait Relationships are Conserved Across Rivers”},

  author       = {Garayburu-Caruso, Vanessa A. and Goldman, Amy E. and Toyoda, Jason G. and Chu, Rosalie and Renteria, Lupita and Stegen, James C. and Sengupta, Aditi and Torgeson, Joshua M. and Willi, Kathryn and Ross, Matthew},

  abstractNote = {This data package is associated with the publication “Dissolved Organic Matter Functional Trait Relationships are Conserved Across Rivers” submitted to PNAS (Stegen et al., 2023). The study aims to understand large-scale spatial structure of the dissolved organic matter (DOM) thermodynamic traits and inter-trait relationships by investigating (1) river water and sediments collected along 97 rivers spanning 3 continents and (2) coastal sediment collected from fresh and saline locations in Pacific and Gulf/Atlantic rivers. Sediment extracts and water samples were analyzed using ultrahigh resolution Fourier transform ion cyclotron resonance mass spectrometry (FTICR-MS). This dataset is comprised of three folders (1) Coastal, (2) WHONDR_S19S, and (3) Data_Dictionaries. Coastal contains (1) a subfolder with processed FTICR-MS data as csv files and sample collection metadata, (2) a subfolder with R scripts used to process the data and create associated figures, (3) a subfolder with the raw, unprocessed FTICR-MS data as .xml files, and (4) a readme file with more information about the dataset and instructions for using Formularity (https://omics.pnl.gov/software/formularity). WHONDRS_S19S contains (1) a csv file with processed FTICR data, (2) a csv with sample collection metadata, (3) a csv with sample geospatial data, (4) a csv with simulated lambda model outputs, (5) a subfolder with R scripts used to process the data and create associated figures, and (6) a readme file with more information regarding WHONDRS raw FTICR data and processing scripts. Data_Dictionaries contains data dictionaries for each csv file in the data package. The 97 global river corridors were part of a WHONDRS (https://whondrs.pnnl.gov) study. The raw, unprocessed FTICR-MS data with additional data can be found at doi:10.15485/1729719 for sediments and doi:10.15485/1603775 for water. This data package contains the processed data used in the associated manuscript. The coastal data has not been previously published, and this data package contains both the raw and processed data. Version 3 of this data package published February 2023 includes updates to the title of the manuscript, additional data and data dictionary and updated scripts linked to new analysis.},

  doi          = {10.15485/1824222},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {Sat Jan 01 04:00:00 UTC 2022},

  month        = {Sat Jan 01 04:00:00 UTC 2022}

}

Copy to clipboard

Dataset:

View Dataset

DOI: https://doi.org/10.15485/1824222

Save / Share:

Export Metadata

Save to My Library

Similar records in DOE Data Explorer and OSTI.GOV collections:

FTICR-MS and Biochemical Transformation Data from Global Inland River Water and Sediment Associated with: "Organic Matter Transformations are Disconnected Between Surface Water and the Hyporheic Zone"

Dataset Stegen, James C. ; Fansler, Sarah J. ; Tfaily, Malak M. ; ...

This data package is associated with the publication "Organic Matter Transformations are Disconnected Between Surface Water and the Hyporheic Zone" submitted to Biogeosciences (Stegen et al., 2022). The study aims to understand how the diversity of OM transformations varies across surface and subsurface components of river corridors using inland surface water and sediments collected along river corridors across the contiguous United States. Sediment extracts and water samples were analyzed using ultrahigh resolution Fourier transform ion cyclotron resonance mass spectrometry (FTICR-MS). This dataset is comprised of one folder (WHONDR_S19S) which contains (1) a subfolder with R scripts used to process themore »« less
WHONDRS Surface Water Dissolved Organic Carbon and FTICR-MS across Glacial Features in Svalbard 2022

Dataset Renteria, Lupita ; Chu, Rosalie ; Danczak, Robert E. ; ...

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 watermore »« less
Data for Roebuck et al. (2025), "Differences in dissolved organic matter composition between rivers and estuaries is conserved across freshwater and saltwater coastal regions"

Dataset Roebuck, J. Alan ; Myers-Pigg, Allison ; Regier, Peter ; ...

Dissolved organic matter (DOM) in coastal surface waters influences local water quality and is an important component of biogeochemical cycling in coastal systems, but the processes that alter DOM composition along lower reaches of rivers and estuarine waters are poorly understood. Roebuck et al. (2025) leveraged a spatially distributed community sampling effort in coastal ecosystems across two regions to identify broad spatial drivers of surface water DOM composition and identify transferable trends between saltwater and freshwater coastal systems. Samples were collected by community members from 47 locations within the mid-Atlantic and Great Lakes coastal regions.This dataset includes:* A selection ofmore »« less
WHONDRS Surface Water and Sediment Non-Purgeable Organic Carbon and FTICR-MS across Glacial Features in Svalbard 2021 (v3)

Dataset McKever, Sophia A. ; Chu, Rosalie ; Danczak, Robert E ; ...

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 2025more »« less
Scripts and data associated with a manuscript linking soil and sediment elemental composition with dissolved organic matter chemistry across CONUS

Dataset Roebuck, Alan ; Forbes, Brieanne ; Rod, Kenton A ; ...

This data package provides scripts and geochemical data for a manuscript titled “Linkages between mineral element composition of soils and sediments with hyporheic zone dissolved organic matter chemistry across the contiguous United States” (preprint: doi: 10.22541/essoar.169447343.31694990/v1). This data is associated with the Worldwide Hydrobiogeochemistry Observation Network for Dynamic River Systems (WHONDRS, https://whondrs.pnnl.gov) and is an extension of the Summer 2019 Sampling campaign which crowdsourced samples from rivers and sediment across the continental United States. Data from this study can be found at https://data.ess-dive.lbl.gov/datasets/doi:10.15485/1603775 and https://data.ess-dive.lbl.gov/datasets/doi:10.15485/1729719. The main objective of this manuscript was to couple sediment water extractable dissolved organic mattermore »« less

Similar Records