DOI: 10.5061/dryad.ksn02v7gp
title: Identifying wastewater chemicals in coastal aerosols

description: This dataset accompanies our Science Advances manuscript investigating the
 aerosolization of wastewater-derived contaminants from the Tijuana River
 along the U.S.–Mexico border. It includes raw and processed data used to
 assess the spatial distribution and atmospheric transport of contaminants
 from coastal waters into the air. Files include: (1) Data tables with air
 mass origin assignments and quantified contaminant concentrations; (2) raw
 mass spectrometry data files and (3) links to external repositories
 hosting pre-processed MS and MS/MS data, as well as Global Natural
 Products Social Molecular Networking (GNPS) visualizations. These data
 support the spatial and chemical analyses presented in the manuscript and
 are intended to facilitate transparency, reproducibility, and further
 research on coastal aerosol pollution.
description: # Identifying Wastewater Chemicals in Coastal Aerosols Dataset DOI:
 [10.5061/dryad.ksn02v7gp](10.5061/dryad.ksn02v7gp) ## Description of the
 data and file structure This dataset accompanies our *Science Advances*
 manuscript investigating the aerosolization of wastewater-derived
 contaminants from the Tijuana River along the U.S.–Mexico border. It
 includes raw and processed data used to assess the spatial distribution
 and atmospheric transport of contaminants from coastal waters into the
 air. Files include: Data tables in .csv format of (1) calibration curve
 data, (2) mass spectral intensities and concentrations of field sample
 data, (3) concentration metadata, (4) air mass origin assignments, and (5)
 raw mass spectrometry data files that may be viewed or processed in mzmine
 or similar software packages available externally. These data support the
 spatial and chemical analyses presented in the manuscript and are intended
 to facilitate transparency, reproducibility, and further research on
 coastal aerosol pollution. ### Files and variables #### File: Calibration
 Curves.csv **Description:** Table of spike amount of external calibration
 curve with associated compound intensities. ##### Variables * "Spike
 amount" refers to the amount in nanograms per sample (ng/sample)
 spiked onto the sample media used for calibration. * Variables for 12
 compounds are labelled by compound name. The data underneath each compound
 name are mass spectral intensity data in units of ions. #### File:
 Compound Intensities and Concentrations.csv **Description:** Table of
 compound intensities and concentrations for each data file. #####
 Variables * "File" shows the file name. * Variables for 12
 compounds are labelled by compound name and where listed, all compound
 intensities are provided in units of ions. * Variables for 12 compounds
 are labelled by compound name and where listed, provided in units of
 "ppt" (parts per trillion) for water samples (i.e.,
 "DOM" in file name) or "pg m^-3" (picogram per cubic
 meter) for aerosol samples (i.e., "SSA" in file name.) ####
 File: Compound Concentrations and Metadata.csv **Description:** Table of
 file metadata and compound concentrations for each data file. #####
 Variables * "File" shows the file name based on the attributes
 provided below. * "ATTRIBUTE_Date" shows date in YYYYMMDD format
 * "ATTRIBUTE_Sample_Type" shows sample type. "DOM"
 refers to water samples; "SSA" refers to aerosol samples *
 "ATTRIBUTE_Location" shows sample location. "SIO" is
 Scripps Institution of Oceanography. "BF" is Borderfield State
 Park. "IB" is Imperial beach pier. "SS" is Silver
 Strand State Park. "Holl" is the Tijuana River at Hollister
 bridge, "Blank" is a laboratory blank. *
 "ATTRIBUTE*_*Sample” shows the sample type.* *“Sample" refers to
 field samples. "Blank" refers to field sample aerosol filter
 blanks. "PPL_Blank" refers to water sample blanks.  * Variables
 for 12 compounds are labelled by compound name, and all data are provided
 in units of either parts per trillion "ppt" for water samples
 (i.e., "DOM" in file name) or picograms per cubic meter "pg
 m^-3" for aerosol samples (i.e., "SSA" in file name.) ####
 File: Air Mass origin assignments.csv **Description:** Table where air
 mass origins and precipitation labels were assigned based on wind
 direction, back trajectories and precipitation. ##### Variables *
 "Date" shows date of sample collection in DD-Month * "Air
 Mass origin - Southern sites" refers to the air mass origin for the
 southern sampling sites (Borderfield, Silver Strand, Imperial Beach).
 "Land" refers to air masses that originated primarily over the
 land. "Sea" refers to air masses that originated primarily over
 the sea. "Mixed" refers to air masses that originated from a
 mixture of both land and sea origin. * "Air Mass origin - SIO"
 refers to the air mass origin for the SIO sampling site. "Land"
 refers to air masses that originated primarily over the land.
 "Sea" refers to air masses that originated primarily over the
 sea. "Mixed" refers to air masses that originated from a mixture
 of both land and sea origin. * "Precip" lists precipitation
 occurring in the 24 hr collection window. "dry" means no
 precipitation occurred. "wet" means precipitation occurred. ####
 File: raw\.zip **Description:** Condensed raw data files. Subfolders
 separate positive from negative data file from each other, as well as
 quality control (QC) and blank files (labelled as blank-QC-raw) from
 sample and standard files (labelled as raw.) File names are the same as
 the files listed in "Compound Intensities and
 Concentrations.csv" and "Compound Concentrations and
 Metadata.csv". ## Code/software mzmine or a similar software may be
 used to view ".raw" mass spectral files. The ion intensities
 provided in "Compound Intensities and Concentrations.csv" were
 converted to concentrations using Microsoft Excel from the calibration
 curve data provided in "Calibration Curves.csv". Microsoft Excel
 and other similar data analysis programs may be used to re-generate the
 calibration curves to calculate concentrations or to visualize other
 datasets in this repository that have been provided in ".csv"
 format. All figures accompanying the manuscript and supporting information
 files were visualized in Igor Pro from the provided data tables. ## Access
 information Other publicly accessible locations of the data: *
 [https://osf.io/ut7cg/](https://osf.io/ut7cg/) Data was derived from the
 following sources: * Ultra-high resolution hybrid linear ion trap-Orbitrap
 mass spectrometer (Obritrap Elite)