Laura T. Leonard Colorado School of Mines lleonard@mines.edu https://orcid.org/0000-0002-3309-9110 Curtis A. Beutler Rocky Mountain Biological Laboratory Curtis.Beutler@colorado.edu https://orcid.org/0000-0003-0740-3112 Rosalie Chu Pacific Northwest National Laboratory Rosalie.Chu@pnnl.gov https://orcid.org/0000-0001-7428-7647 Robert E. Danczak Pacific Northwest National Laboratory robert.danczak@pnnl.gov https://orcid.org/0000-0003-1396-192X Brieanne Forbes Pacific Northwest National Laboratory brieanne.forbes@pnnl.gov https://orcid.org/0000-0001-9240-9687 Vanessa A. Garayburu-Caruso Pacific Northwest National Laboratory vanessa.garayburu-caruso@pnnl.gov https://orcid.org/0000-0003-3383-6237 Amy E. Goldman Pacific Northwest National Laboratory amy.goldman@pnnl.gov https://orcid.org/0000-0003-0490-6451 Stephanie S. Lau Stanford University stephanielau@stanford.edu https://orcid.org/0000-0001-9082-7324 Sophia A. McKever Pacific Northwest National Laboratory sophia.mckever@pnnl.gov William A. Mitch wamitch@stanford.edu https://orcid.org/0000-0002-4917-0938 Alexander W. Newman Rocky Mountain Biological Laboratory alexnewman760@gmail.com https://orcid.org/0000-0002-1574-8754 Lupita Renteria Pacific Northwest National Laboratory lupita.renteria@pnnl.gov https://orcid.org/0000-0001-5035-5924 Jason G. Toyoda Pacific Northwest National Laboratory Jason.Toyoda@pnnl.gov https://orcid.org/0000-0001-6299-2146 James C. Stegen Pacific Northwest National Laboratory James.Stegen@pnnl.gov https://orcid.org/0000-0001-9135-7424 Gary F. Vanzin gvanzin@mines.edu https://orcid.org/0000-0002-2433-799X Kenneth H. Williams Lawrence Berkeley National Laboratory khwilliams@lbl.gov https://orcid.org/0000-0002-3568-1155 Jonathon O. Sharp Colorado School of Mines jsharp@mines.edu https://orcid.org/0000-0002-2942-1066 U.S. DOE > Office of Science > Biological and Environmental Research (BER) http://dx.doi.org/10.13039/100006206 fundingOrganization 2023-04-05 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 Freshwater River Stream Watershed Biogeochemistry Hydrobiogeochemical function Organic matter Hyporheic zone Metabolite Metabolomics Mass spectrometry Disinfection byproducts Water treatment Water quality WHONDRS CATEGORICAL:NONE EARTH SCIENCE > TERRESTRIAL HYDROSPHERE > SURFACE WATER EARTH SCIENCE > TERRESTRIAL HYDROSPHERE > WATER QUALITY/WATER CHEMISTRY CATEGORICAL:GCMD Dissolved organic carbon DOC Non-purgeable organic carbon NPOC Fourier-transform ion cyclotron resonance mass spectroscopy FTICR-MS Disinfection byproduct formation potential DBP-FS EEMs Excitation-emission matrix spectroscopy Ultraviolet absorbance at 254 nanometers UV254 Total nitrogen TN Specific ultraviolet absorbance SUVA VARIABLE:NONE EARTH SCIENCE > TERRESTRIAL HYDROSPHERE > WATER QUALITY/WATER CHEMISTRY > NUTRIENTS > NITROGEN COMPOUNDS EARTH SCIENCE > TERRESTRIAL HYDROSPHERE > WATER QUALITY/WATER CHEMISTRY > NUTRIENTS > NITROGEN EARTH SCIENCE > TERRESTRIAL HYDROSPHERE > WATER QUALITY/WATER CHEMISTRY > WATER CHARACTERISTICS > NITROGEN COMPOUNDS VARIABLE:GCMD

Boye, K., Crystal-Ornelas, R., O'Ryan, D., Goldman, A. E., Damerow, J., Varadharajan, C., & Agarwal, D. (2022). ESS-DIVE Reporting Format for Sample-based Water and Soil Chemistry Measurements. Environmental Systems Science Data Infrastructure for a Virtual Ecosystem (ESS-DIVE), ESS-DIVE repository. doi:10.15485/1865731 Crystal-Ornelas R; O'Ryan D; Christianson D; Hendrix V C; Agarwal D; Varadharajan C (2022): ESS-DIVE Reporting Format for Location Metadata. ESS-DIVE repository. Dataset. doi: 10.15485/1865730 Damerow J ; Varadharajan C ; Boye K ; Brodie E ; Burrus M ; Chadwick D ; Cholia S ; Crystal-Ornelas R ; Elbashandy H ; Eloy Alves R ; Ely K ; Goldman A ; Hendrix V ; Jones C ; Jones M ; Kakalia Z ; Kemner K ; Kersting A ; Maher K ; Merino N ; O'Brien F ; Perzan Z ; Robles E ; Snavely C ; Sorensen P ; Stegen J ; Weisenhorn P ; Whitenack K ; Zavarin M ; Agarwal D (2020): Sample Identifiers and Metadata Reporting Format for Environmental Systems Science. Environmental Systems Science Data Infrastructure for a Virtual Ecosystem (ESS-DIVE), ESS-DIVE repository. Dataset. doi:10.15485/1660470 Leonard, Laura T., Gary F. Vanzin, Vanessa A. Garayburu-Caruso, Stephanie S. Lau, Curtis A. Beutler, Alexander W. Newman, William A. Mitch, James C. Stegen, Kenneth H. Williams, and Jonathan O. Sharp. “Disinfection Byproducts Formed during Drinking Water Treatment Reveal an Export Control Point for Dissolved Organic Matter in a Subalpine Headwater Stream.” Water Research X 15 (May 2022): 100144. https://doi.org/10.1016/j.wroa.2022.100144. Varadharajan C ; Kakalia Z ; Burrus M ; O'Ryan D ; Alper E ; Banfield J ; Berkelhammer M ; Beutler C ; Brodie E ; Brown W ; Carbone M S ; Carroll R ; Christianson D ; Chou C ; Crystal-Ornelas R ; Chadwick K D ; Christensen J ; Dafflon B ; Elbashandy H ; Enquist B J ; Fox P ; Gochis D ; Henderson M ; Johnson D ; Kueppers L ; Matheus Carnevali P ; Newman A ; Powell T ; Singha K ; Sorensen P ; Sprenger M ; Tokunaga T ; Versteeg R ; Wilkins M ; Williams K ; Worsham M ; Wong C ; Wu Y ; Agarwal D (2022): Location Identifiers, Metadata, and Map for Field Measurements at the East River Watershed, Colorado, USA (Version 3.0). Watershed Function SFA, ESS-DIVE repository. Dataset. doi:10.15485/1660962 Velliquette 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 repository. Dataset. doi:10.15485/1734841 Velliquette 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 repository. Dataset. doi:10.15485/1734840 https://github.com/ltleonard/Leonard-et-al.-DBP

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/. BOG00, Coal Creek Tributary, Colorado, United States -107.0448 -107.0448 38.863 38.863 BOG02, Coal Creek Tributary, Colorado, United States -107.0436 -107.0436 38.8627 38.8627 BOG03, Coal Creek Tributary, Colorado, United States -107.0432 -107.0432 38.8626 38.8626 BOG04, Coal Creek Tributary, Colorado, United States -107.0427 -107.0427 38.8627 38.8627 CC10, Coal Creek, Colorado, United States -107.0568 -107.0568 38.8563 38.8563 CC11.5, Coal Creek, Colorado, United States -107.0438 -107.0438 38.8623 38.8623 CC11, Coal Creek, Colorado, United States -107.0488 -107.0488 38.8598 38.8598 CC12, Coal Creek, Colorado, United States -107.0079 -107.0079 38.8695 38.8695 CC2, Coal Creek, Colorado, United States -107.0945 -107.0945 38.8729 38.8729 CC3, Coal Creek, Colorado, United States -107.0951 -107.0951 38.8719 38.8719 CC5, Coal Creek, Colorado, United States -107.0955 -107.0955 38.8582 38.8582 CC6, Coal Creek, Colorado, United States -107.0857 -107.0857 38.854 38.854 CC7, Coal Creek, Colorado, United States -107.0798 -107.0798 38.8544 38.8544 CC8, Coal Creek, Colorado, United States -107.073 -107.073 38.8557 38.8557 CC9, Coal Creek, Colorado, United States -107.0631 -107.0631 38.8556 38.8556 Coal11, Coal Creek, Colorado, United States -107.0336 -107.0336 38.8636 38.8636 Coal12, Coal Creek, Colorado, United States -107.0466 -107.0466 38.8617 38.8617 Coal15, Coal Creek, Colorado, United States -107.0585 -107.0585 38.8565 38.8565 Coal2, Coal Creek, Colorado, United States -106.9902 -106.9902 38.8681 38.8681 Coal20, Coal Creek, Colorado, United States -107.0598 -107.0598 38.8561 38.8561 Coal30, Coal Creek, Colorado, United States -107.0936 -107.0936 38.8668 38.8668 Coal5, Coal Creek, Colorado, United States -107.0205 -107.0205 38.8684 38.8684 Elk00, Coal Creek Tributary, Colorado, United States -107.0599 -107.0599 38.8574 38.8574 ElkEast, Coal Creek Tributary, Colorado, United States -107.0587 -107.0587 38.8575 38.8575 Evans, Coal Creek Tributary, Colorado, United States -107.0501 -107.0501 38.8606 38.8606 IR00, Coal Creek, Colorado, United States -107.1006 -107.1006 38.8752 38.8752 Keystone, Coal Creek Tributary, Colorado, United States -107.024 -107.024 38.8677 38.8677 Ohio Creek, Coal Creek Tributary, Colorado, United States -107.0926 -107.0926 38.8552 38.8552 Ohio Pass, Coal Creek Tributary, Colorado, United States -107.0987 -107.0987 38.8457 38.8457 Ohio, Coal Creek Tributary, Colorado, United States -107.0925 -107.0925 38.8552 38.8552 Ohio2, Coal Creek Tributary, Colorado, United States -107.0974 -107.0974 38.8499 38.8499 Ohio3, Coal Creek Tributary, Colorado, United States -107.0965 -107.0965 38.8518 38.8518 Ohio4, Coal Creek Tributary, Colorado, United States -107.0949 -107.0949 38.8538 38.8538 Red Lady, Coal Creek Tributary, Colorado, United States -107.0214 -107.0214 38.8684 38.8684 SPG3, Coal Creek Tributary, Colorado, United States -107.0839 -107.0839 38.8634 38.8634 Splains, Coal Creek Tributary, Colorado, United States -107.0641 -107.0641 38.8554 38.8554 Wild00, Coal Creek Tributary, Colorado, United States -107.009 -107.009 38.8695 38.8695 2020-07-30 2021-07-28 Jonathon O. Sharp Colorado School of Mines jsharp@mines.edu https://orcid.org/0000-0002-2942-1066 In this study, we analyzed temporal trends from a water treatment facility that sources water from Coal Creek in Crested Butte, Colorado. We used historical records of drinking water disinfection byproduct (DBP) monitoring to assess drivers of a hot moment combined with synoptic stream sampling to identify the source (hot spot) and quality of organic matter (OM) release. Dissolved OM (DOM) in the waters sourced from this export control point was further characterized to better understand specific properties associated with DBP formation. We focused on the Coal Creek subalpine watershed in Colorado to find localities within the landscape and temporal periods that contribute disproportionately toward higher aqueous OM flux and DBPs formed during drinking water treatment. Detailed methods are described in the associated manuscript. Timothy Scheibe Pacific Northwest National Laboratory tim.scheibe@pnnl.gov Principal Investigator WHONDRS_DBP_Data_Package.zip application/zip