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All sourcesNASA NTRSDOE OSTI
NASA NTRS2021

One- and Two-Band Sensors and Algorithms to Derive aCDOM(440) from Global Above- and In-Water Optical Observations

The colored (or chromophoric, depending on the literature) dissolved organic matter (CDOM) spectral absorption coefficient, aCDOM(λ), is a variable of global interest that has broad application in the study of biogeochemical processes. Within the funding for scientific research, there is an overarching trend towards increasing the scale of observations both temporally and spatially, while simultaneously reducing the cost per sample, driving a systemic shift towards autonomous sensors and observations. Legacy aCDOM(λ) measurement techniques can be cost-prohibitive and do not lend themselves toward autonomous systems. Spectrally rich datasets carefully collected with advanced optical systems in diverse locations that span a global range of water bodies, in conjunction with appropriate quality assurance and processing, allow for the analysis of methods and algorithms to estimate aCDOM(440) from spectrally constrained one- and two-band subsets of the data. The resulting algorithms were evaluated with respect to established fit-for-purpose criteria as well as quality assured archival data. Existing and proposed optical sensors capable of exploiting the algorithms and intended for autonomous platforms are identified and discussed. One-band in-water algorithms and two-band above-water algorithms showed the most promise for practical use (accuracy of 3.0% and 6.5%, respectively), with the latter demonstrated for an airborne dataset.

ocean color↗
NASA NTRS2021

Jobos Bay Water Resources: Using Earth Observations to Analyze Shoreline Changes and Understand the Effects of Sea Level Rise in Southern Puerto Rico

Jobos Bay is located on the southern coast of Puerto Rico, which is known for intense hurricane seasons and increased seasonal storm surge. Scientists at Jobos Bay National Estuarine Research Reserve (JBNERR) are concerned that sea level rise will exacerbate coastal damage from these weather events. Using NASA Earth observations, our team analyzed coastal change, land use land cover change (LULC), mangrove forest extent, and water quality of Jobos Bay. Using Google Earth Engine, we evaluated coastal change and mangrove forest habitat within the study region by classifying NASA Earth observation imagery. We created historic LULC composite images to observe how land use changes over time and improve understanding of urbanization in the watershed. Leveraging previous water quality studies, our team compared water quality datasets generated by the Optical Reef and Coastal Area Assessment (ORCAA) tool to in situ sensors provided by JBNERR partners to understand the overall quality of water in the study area with respect to turbidity, chlorophyll-a, sea surface temperature, and colored dissolved organic matter (CDOM) concentrations. We discovered that 17% of the reserve has shifted from land to water since 1997 and lost 4.85 square kilometers of mangrove habitat over the past decade. Results from this study will inform the scientists of JBNERR and community members of the regional impacts of sea level rise. Being the first comprehensive study done in the estuary in nearly a decade, this serves as a baseline for future conservation efforts and research in the estuary.

Olivia Spencer↗
NASA NTRSDate not supplied

Using Earth Observations to Analyze Shoreline Changes and Understand the Effects of Sea Level Rise in Southern Puerto Rico

This summer, the Jobos Bay National Estuarine Research Reserve (JBNERR) partnered with NASA DEVELOP to evaluate water quality, mangrove forest extent, sea level rise, and land cover changes in Jobos Bay. DEVELOP is a national capacity building program that connects satellite data with early career scientists and decision makers. Through ten-week feasibility studies, DEVELOP partners with organizations that have the power to enact policy within their communities. Jobos Bay, in the southeast coast of Puerto Rico, has experienced intense hurricane seasons with increased seasonal storm surge, near-shore land use changes, and strong variations in precipitation and runoff. Through proposals, bi-weekly meetings, and frequent email communication, this cross-sector initiative provided valuable results for management decisions within the reserve. Using satellite observations to measure land use change, the team found that 17% of the reserve has shifted from land to water along the coast since 1997. Using Sentinel-2 the team was able to visualize turbidity, chlorophyll-a, and colored dissolved organic matter (CDOM) for Jobos Bay. While some large events such as Hurricane Maria were reflected in the turbidity analysis, chlorophyll-a and CDOM visualizations were limited by the influence of shallow-water bottom reflectance, particularly around reefs and within the Bay. The team also found that Jobos Bay lost 4.9 square kilometers of mangrove habitat over the past decade, calculated using Landsat 7 and 8 within Google Earth Engine. The results from this study will inform JBNERR and its community members on the regional impacts of sea level rise as well as serve as a baseline for future conservation efforts and research in the estuary.

Olivia Spencer↗
NASA NTRS2022

A Radiative Transfer Simulator for PACE: Theory and Applications

A radiative transfer simulator was developed to compute the synthetic data of all three instruments onboard NASA’s Plankton Aerosol, Cloud, ocean Ecosystem (PACE) observatory, at the top of the atmosphere (TOA). The instrument suite includes the ocean color instrument (OCI), the HyperAngular Rainbow Polarimeter 2 (HARP2), and the Spectro-Polarimeter for Planetary Exploration 1 (SPEXone). The PACE simulator is wrapped around a monochromatic radiative transfer model based on the successive order of scattering (RTSOS), which accounts for atmosphere and ocean coupling, polarization, and gas absorption. Inelastic scattering, including Raman scattering from pure ocean water, fluorescence due to chlorophyll, and colored dissolved organic matter (CDOM), is also simulated. This PACE simulator can be used to explore the sensitivity of the hyperspectral and polarized reflectance of the Earth system with tunable atmosphere and ocean parameters, which include aerosol and cloud number concentration, refractive indices, and size distribution, ocean particle microphysical parameters, and solar and sensor-viewing geometry. The PACE simulator is used to study two important case studies. One is the impact of the significant uncertainty in pure ocean water absorption coefficient to the radiance field in the ultraviolet (UV) spectral region, which can be as much as 6%. The other is the influence of different amounts of brown carbon aerosols and CDOM on the polarized radiance field at TOA. The percentage variation of the radiance field due to CDOM is mostly for wavelengths smaller than 600 nm, while brown aerosols affect the whole spectrum from 350 to 890 nm, primarily due to covaried soot aerosols. Both case studies are important for aerosol and ocean color remote sensing and have not been previously reported in the literature.

PACE↗
NASA NTRS2022

Simultaneous Retrieval of Selected Optical Water Quality Indicators From Landsat-8, Sentinel-2, and Sentinel-3

Constructing multi-source satellite-derived water quality (WQ) products in inland and nearshore coastal waters from the past, present, and future missions is a long-standing challenge. Despite inherent differences in sensors’ spectral capability, spatial sampling, and radiometric performance, research efforts focused on formulating, implementing, and validating universal WQ algorithms continue to evolve. This research extends a recently developed machine-learning (ML) model, i.e., Mixture Density Networks (MDNs) (Pahlevan et al., 2020; Smith et al., 2021), to the inverse problem of simultaneously retrieving WQ indicators, including chlorophyll-a (Chla), Total Suspended Solids (TSS), and the absorption by Colored Dissolved Organic Matter at 440 nm (a cdom (440)), across a wide array of aquatic ecosystems. We use a database of in situ measurements to train and optimize MDN models developed for the relevant spectral measurements (400–800 nm) of the Operational Land Imager (OLI), MultiSpectral Instrument (MSI), and Ocean and Land Color Instrument (OLCI) aboard the Landsat-8, Sentinel-2, and Sentinel-3 missions, respectively. Our two performance assessment approaches, namely hold-out and leave-one-out, suggest significant, albeit varying degrees of improvements with respect to second-best algorithms, depending on the sensor and WQ indicator (e.g., 68%, 75%, 117% improvements based on the hold-out method for Chla, TSS, and a cdom (440), respectively from MSI-like spectra). Using these two assessment methods, we provide theoretical upper and lower bounds on model performance when evaluating similar and/or out-of-sample datasets. To evaluate multi-mission product consistency across broad spatial scales, map products are demonstrated for three near-concurrent OLI, MSI, and OLCI acquisitions. Overall, estimated TSS and a cdom (440) from these three missions are consistent within the uncertainty of the model, but Chla maps from MSI and OLCI achieve greater accuracy than those from OLI. By applying two different atmospheric correction processors to OLI and MSI images, we also conduct matchup analyses to quantify the sensitivity of the MDN model and best-practice algorithms to uncertainties in reflectance products. Our model is less or equally sensitive to these uncertainties compared to other algorithms. Recognizing their uncertainties, MDN models can be applied as a global algorithm to enable harmonized retrievals of Chla, TSS, and a cdom (440) in various aquatic ecosystems from multi-source satellite imagery. Local and/or regional ML models tuned with an apt data distribution (e.g., a subset of our dataset) should nevertheless be expected to outperform our global model.

Machine learning↗
NASA NTRS2022

QWIP: A Quantitative Metric for Quality Control of Aquatic Reflectance Spectral Shape using the Apparent Visible Wavelength

The colors of the ocean and inland waters span clear blue to turbid brown, and the corresponding spectral shapes of the waterleaving signal are diverse depending on the various types and concentrations of phytoplankton, sediment, detritus and colored dissolved organic matter. Here we present a simple metric developed from a global dataset spanning blue, green and brown water types to assess the quality of a measured or derived aquatic spectrum. The Quality Water Index Polynomial (QWIP) is founded on the Apparent Visible Wavelength (AVW), a one-dimensional geophysical metric of color that is inherently correlated to spectral shape calculated as a weighted harmonic mean across visible wavelengths. The QWIP represents a polynomial relationship between the hyperspectral AVW and a Normalized Difference Index (NDI) using red and green wavelengths. The QWIP score represents the difference between a spectrum’s AVW and NDI and the QWIP polynomial. The approach is tested extensively with both raw and quality controlled field data to identify spectra that fall outside the general trends observed in aquatic optics. For example, QWIP scores less than or greater than 0.2 would fail an initial screening and be subject to additional quality control. Common outliers tend to have spectral features related to: 1) incorrect removal of surface reflected skylight or 2) optically shallow water. The approach was applied to hyperspectral imagery from the Hyperspectral Imager for the Coastal Ocean (HICO), as well as to multispectral imagery from the Visual Infrared Imaging Radiometer Suite (VIIRS) using sensor-specific extrapolations to approximate AVW. This simple approach can be rapidly implemented in ocean color processing chains to provide a level of uncertainty about a measured or retrieved spectrum and flag questionable or unusual spectra for further analysis.

remote sensing reflectance↗
NASA NTRS2022

Verification and Validation of Hybridspectral Radiometry Obtained from an Unmanned Surface Vessel (USV) in the Open and Coastal Oceans

The hardware and software capabilities of the compact-profiling hybrid instrumentation for radiometry and ecology (C-PHIRE) instruments on an unmanned surface vessel (USV) are evaluated. Both the radiometers and USV are commercial-off-the-shelf (COTS) products, with the latter being only minimally modified to deploy the C-PHIRE instruments. The hybridspectral C-PHIRE instruments consist of an array of 18 multispectral microradiometers with 10 nm wavebands spanning 320–875 nm plus a hyperspectral compact grating spectrometer (CGS) with 2048 pixels spanning 190–1000 nm. The C-PHIRE data were acquired and processed using two architecturally linked software packages, thereby allowing lessons learned in one to be applied to the other. Using standard data products and unbiased statistics, the C-PHIRE data were validated with those from the well-established compact-optical profiling system (C-OPS) and verified with the marine optical buoy (MOBY). Agreement between algorithm variables used to estimate colored dissolved organic matter (CDOM) absorption and chlorophyll a concentration were also validated. Developing and operating novel technologies, such as the C-PHIRE series of instruments, deployed on a USV increase the frequency and coverage of optical observations, which are required to fully support the present and next-generation validation exercises in radiometric remote sensing of aquatic ecosystems.

Hybridspectral↗
NASA NTRSDate not supplied

The PACE-MAPP Polarized Ocean Bio-optical Model

The MAPP polarimeter retrieval algorithm, originally developed for the airborne NASA GISS Research Scanning Polarimeter, is being adapted to the PACE observing system to allow for a simultaneous retrieval of aerosol, thin cirrus, and ocean products using both PACE polarimeters and the OCI shortwave infrared channels. Here, we describe the polarized ocean bio-optical model we have developed for PACE-MAPP, which is designed to use a combination of homogenous and coated spheres to more accurately model the absorption and backscattering properties of algal and non-algal particles, and which also includes absorption by colored dissolved organic matter. We first use Lorenz-Mie computations to create lookup tables to accurately and efficiently characterize the optical properties of homogeneous and coated spheres embedded in water for PACE. We then use these lookup tables to develop a bio-optical model that consists of an external mixture of homogeneous (non-algal) and coated (algal) spheres. Lastly, we use the bio-optical model in forward radiative transfer computations to perform inversions of MODIS remote sensing reflectance for a variety of ocean regions. We explore the sensitivity of these inversions to ocean constituent inherent optical properties.

James Allen↗
NASA NTRS2022

San Diego Water Resources: Monitoring Pollution Plumes due to Storm and Wastewater Runoff in the San Diego Bay and Tijuana River Estuary to Inform Water Quality Management

Stormwater and wastewater runoff are a large source of pollutant discharge along the southern California coast and are a major concern to the health of local communities and ecosystems. In partnership with the Tijuana River National Estuarine Research Reserve and the California Department of Environmental Quality, NASA DEVELOP utilized satellite imagery to visualize and analyze the water quality of the Tijuana Estuary and southern California coast after major storm and wastewater events. Using Landsat 8 Operational Land Imager (OLI) and Sentinel-2 Multispectral Instrument (MSI), we estimated the extent and severity of plumes released from the Tijuana River Estuary. We used remotely sensed turbidity to map the extent of plumes, and used remotely sensed turbidity, Chlorophyll-a (chl-a), and colored dissolved organic matter (CDOM) to quantify and visualize stormwater, wastewater, and mixed plumes from 2013 to 2022. Furthermore, remotely sensed CDOM, turbidity, and chl-a were validated with in-situ data from NOAA and the San Diego Public Utilities in the San Diego coastal area to evaluate the accuracy of water quality data derived from satellite imagery. End products of this project include maps of stormwater, wastewater, and mixed plumes, tables illustrating the average area, CDOM, turbidity, and chl-a of each plume type, and validation graphs between satellite and in-situ data sources. These end products informed the environmental management of the Tijuana River National Estuarine Research Reserve and the public beaches in San Diego.

Ethan Gates↗
NASA NTRS2022

The Transformation and Export of Organic Carbon Across an Arctic River-Delta-Ocean Continuum

The Arctic Ocean is surrounded by land that feeds highly seasonal rivers with water enriched in high concentrations of dissolved and particulate organic carbon (DOC and POC). Explicit estimates of the flux of organic carbon across the land-ocean interface are difficult to quantify and many interdependent processes makes source attribution difficult. A high-resolution 3-D biogeochemical model was built for the lower Yukon River and coastal ocean to estimate biogeochemical cycling across the land-ocean continuum. The model solves for complex reactions related to organic carbon transformation, including mechanistic photodegradation and multi-reactivity microbial processing, DOC to POC flocculation, and phytoplankton dynamics. The baseline DOC and POC flux out of the delta from April to September 2019, was 977 and 536 Gg C (~80% of the annual total), but only 50% of the DOC and 25% of the POC exited the plume across the 10 m isobath. Microbial breakdown of DOC accounted for a net loss of 168 Gg C (17% of delta export) within the plume and photodegradation accounted for a net loss of 46.6 Gg C DOC (5% of delta export) in 2019. Flocculation decreased the total organic carbon flux by only 6.4 Gg C (~1%), while POC sinking accounted for 63.3 Gg C (10%) settling in the plume. The loss of chromophoric dissolved organic matter (CDOM) due to photodegradation increased the light available for phytoplankton growth throughout the coastal ocean, demonstrating the secondary effects that organic carbon reactions can have on biological processes and the net coastal carbon flux.

Land-Ocean Continuum↗
NASA NTRSDate not supplied

PACE UV-VIS Polarimetric Remote Sensing of Atmosphere-Ocean Systems: Sensitivity to Variations in Brown Carbon

The NASA Plankton, Aerosol, Cloud, and ocean Ecosystem (PACE) mission, scheduled for launch in 2024, will carry two instruments that measure ultraviolet (UV) radiance emerging from the top of the atmosphere: the Ocean Color Instrument (OCI) and the Spectro-Polarimeter for Planetary Exploration (SPEXone) instrument. OCI will provide single-view, hyperspectral radiometric data, whereas SPEXone will provide multi-angle, multispectral polarimetric data. Together, these instruments will be the most advanced in NASA’s history for the combined observation of ocean color and atmospheric aerosols in the UV, and they will therefore provide unprecedented research opportunities for the ocean color and atmospheric aerosol communities. In particular, UV observations are best suited to retrieve properties of Colored Dissolved Organic Matter (CDOM) in the ocean, and of Brown Carbon (BrC) aerosols in the atmosphere. However, both CDOM and BrC exhibit very similar absorption spectra in the UV and the visible (VIS) spectrum; hence, care must be taken in accurately modeling these spectra for analyses of OCI and SPEXone measurements. In this presentation, we summarize a simple but highly accurate three-parameter model for complex refractive index spectra of BrC in the UV and VIS. We apply this model to simulations of PACE-like total and polarized multiangle radiance in the UV, and demonstrate that the impact of BrC and CDOM variations can be similar in total radiance, but is easy to distinguish in polarized radiance.

PACE↗
NASA NTRS2023

A Hyperspectral Inversion Framework for Estimating Absorbing Inherent Optical Properties and Biogeochemical Parameters in Inland and Coastal Waters

The simultaneous remote estimation of biogeochemical parameters (BPs) and inherent optical properties (IOPs) from hyperspectral satellite imagery of globally distributed optically distinct inland and coastal waters is a complex, unsolved, non-unique inverse problem. To tackle this problem, we leverage a machine-learning model termed Mixture Density Networks (MDNs). MDNs outperform operational algorithms by calculating the covariance between the simultaneously estimated products. We train the MDNs on a large ( N = 8237) dataset of co-aligned, in situ measured, hyperspectral remote sensing reflectance (R rs ), BPs, and absorbing IOPs from globally representative optically distinct inland and coastal waters. The estimated IOPs include absorption due to phytoplankton (a ph ), chromophoric dissolved organic matter (a cdom ), and non-algal particles (a nap ). The estimated BPs include chlorophyll-a, total suspended solids, and phycocyanin (PC). MDNs dramatically reduce uncertainty in the retrievals, relative to operational algorithms, when using a 50/50 dataset split, where the MDNs are trained on a randomly selected half of the in situ dataset and validated on the other half. Our model is shown to have higher, or equivalent, generalization performance than the calculated operational algorithms available for all BPs and IOPs (except PC) via a leave-one-out cross-validation assessment. The MDNs are sensitive to uncertainties in the hyperspectral satellite R rs , resulting from instrument noise and atmospheric correction; there is a difference of ~37.4–62.8% (using median symmetric accuracy) between the MDNs’ estimates derived from co-located satellite-derived R rs and in situ R rs . Of the IOPs, a cdom and a nap are less sensitive to uncertainties in hyperspectral satellite imagery relative to a ph , with remote estimates of a ph exhibiting incorrect spectral shape and magnitude relative to in situ measured IOPs. Despite the uncertainties in satellite derived R rs , the spatial distributions of BPs and IOPs in MDN-derived product maps of Lake Erie and the Curonian Lagoon, based on imagery taken with the Hyperspectral Imager for the Coastal Ocean (HICO) and PRecursore Iper-Spettrale della Missione Applicativa (PRISMA), are confirmed via co-aligned in situ measurements and agree with the literature’s understanding of these well-studied regions. The consistency and accuracy of the model on HICO and PRISMA imagery, despite radiometric uncertainties, demonstrate its applicability to future hyperspectral missions, such as the Plankton, Aerosol, Cloud, ocean Ecosystem (PACE) mission, where the simultaneous estimation model will serve as a key part of phytoplankton community composition analysis.

Ryan E. O'Shea↗
DOE OSTI2021

Ultraviolet radiation pre-treatment of wastewater, improving its utility for algal cultivation

The present invention relates to a process of remediating wastewaters, preferably agricultural wastewaters resulting from animal production or contained animal feeding operation sites. The water is treated to promote assimilation of nutrients into algal biomass, which can be harvested and sold, and the resultant wastewater is then purified. According to the invention, short wavelength UV radiation (less than 280 nm wavelength) is used to pretreat wastewater, with the dose determined by absorbance of the water, not by bacterial load. Pretreated water exhibits changes in chromophoric dissolved organic matter that allows for improved and increased algae production by as much as 88%.

Feris, Kevin↗
NASA NTRS1974

Raw Liquid Waste Treatment System and Process

A raw sewage treatment process is disclosed in which substantially all the non-dissolved matter, suspended in the sewage water is first separated from the water, in which at least organic matter remains dissolved. The non-dissolved material is pyrolyzed to form an activated carbon and ash material without the addition of any conditioning agents. The activated carbon and ash material is added to the water from which the non-dissolved matter was removed. The activated carbon and ash material adsorbs the organic matter dissolved in the water and is thereafter supplied in a counter flow direction and combined with the incoming raw sewage to at least facilitate the separation of the non-dissolved settleable materials from the sewage water. Carbon and ash material together with the non-dissolved matter which was separated from the sewage water are pyrolyzed to form the activated carbon and ash material.

Humphrey, M. F.↗
NASA NTRS2023

Virus Infection of Phytoplankton Increases Average Molar Mass and Reduces Hygroscopicity of Aerosolized Organic Matter

Viral infection of phytoplankton is a pervasive mechanism of cell death and bloom termination, which leads to the production of dissolved and colloidal organic matter that can be aerosolized into the atmosphere. Earth-observing satellites can track the growth and death of phytoplankton blooms on weekly time scales but the impact of viral infection on the cloud forming potential of associated aerosols is largely unknown. Here, we determine the influence of viral-derived organic matter, purified viruses, and marine hydrogels on the cloud condensation nuclei activity of their aerosolized solutions, compared to organic exudates from healthy phytoplankton. Dissolved organic material derived from exponentially growing and infected cells of well-characterized eukaryotic phytoplankton host-virus systems, including viruses from diatoms, coccolithophores and chlorophytes, was concentrated, desalted, and nebulized to form aerosol particles composed of primarily of organic matter. Aerosols from infected phytoplankton cultures resulted in an increase in critical activation diameter and average molar mass in three out of five combinations evaluated, along with a decrease in organic kappa (hygroscopicity) compared to healthy cultures and seawater controls. The infected samples also displayed evidence of increased surface tension depression at realistic cloud water vapor supersaturations. Amending the samples with xanthan gum to simulate marine hydrogels increased variability in organic kappa and surface tension in aerosols with high organic to salt ratios. Our findings suggest that the pulses of increased dissolved organic matter associated with viral infection in surface waters may increase the molar mass of dissolved organic compounds relative to surface waters occupied by healthy phytoplankton or low phytoplankton biomass.

Atmospheric science↗
DOE OSTI2024

Organic Matter Concentration and Composition in November 2021 and April 2022 from 12 Streams Impacted by the 2020 Holiday Farm Fire (v2)

This dataset represents results from a field study aiming to understand storm induced transport of pyrogenic materials to streams impacted by varying degrees of burn severity. Time series samples were collected at 5 sites within the McKenzie River Watershed (Oregon, USA) whose catchment were each completely engulfed by the 2020 Holiday Farm Fire. An additional 7 sites were sampled once during the storm. The samples were collected during storm events in November 2020, January 2021, November 2021, and April 2022. Samples were characterized for benezenepolycarboxylic acids (BPCA), ultra-high resolution mass spectrometry, dissolved organic carbon and optics (absorbance and fluorescence). Fourier-transform ion cyclotron resonance mass spectrometry (FTICR) and dissolved organic carbon data from the November 2020 (referred to as “EWEB_2020”) sampling can be found in a separate data package (doi: 10.15485/1869708). NOTE: The 2020 samples were run on FTICR-MS in two unique instances. The first run can be found in the previous data package (EWEB_2020). The second run is included in this data package. These samples were run for a second time so that the data were more directly interoperable with the other samples in this data package. We have not done any investigation into the differences/similarities between these datasets and the previously ran/published data in the other data package. This data package was originally published in November 2024. It was updated in April 2025 (v2; new and modified files). See the change history section below for more details. For details on how to navigate data packages generated by this project, see https://data.ess-dive.lbl.gov/portals/PNNLRiverCorridorSFA/About. This dataset contains (1) file-level metadata; (2) data dictionary; (3) data package readme; (4) metadata; (5) methods information; (6) dissolved organic carbon (DOC, measured as non-purgeable organic carbon, NPOC) data; (7) excitation emission matrix (EEM) methods; and (8) a sub-folder with processed EEM data (9) benzene polycarboxylic acid (BPCA) concentration data; (10) Fourier transform ion cyclotron resonance mass spectrometry (FTICR-MS) methods; and (11) folder of high-resolution characterization of organic matter via 12 Tesla FTICR-MS generated through the Environmental Molecular Sciences Laboratory (EMSL; https://www.pnnl.gov/environmental-molecular-sciences-laboratory). The EEMs sub-folder contains two additional folders; the Absorbance and Fluorescence folders which contain the processed EEMs absorbance and fluorescence data respectively. This package contains the following file types: csv, xml, pdf.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2022

Organic matter concentration and composition of experimentally burned open air and muffle furnace vegetation chars across differing burn severity and feedstock types from Pacific Northwest, USA (v4).

This dataset represents results from an experimental study designed to compare how the chemical composition of organic matter changes across different burn conditions and feedstock materials. The dataset provides both solid and dissolved phase bulk concentration and organic matter characterization data from experimentally generated chars. Chars were created in a closed muffle furnace or on an open burn table from four different feedstock species representing vegetation commonly impacted by fire regimes across the Pacific Northwest, USA. This data can be used to compare how different burn conditions may influence resultant organic matter chemistry and help further our understanding of potential biogeochemical impacts on river corridors post-fire. This dataset is comprised of one data package readme, one data dictionary (dd), one file level metadata (flmd), fourteen burn table videos, burn table video metadata and three folders containing (A) data; (B) metadata and protocols; and (C) photos. The folder names and the file name of the data package readme include a version number which will be updated with future iterations of this data package. The data folder includes (1) solid carbon and solid nitrogen; (2) dissolved organic carbon (DOC, measured as non-purgeable organic carbon, NPOC) and total dissolved nitrogen (TN); (3) pH; (4) thermocouple time series temperature; (5) methods codes; (6) installation methods; (7) excitation emissions matrix (EEM) methods information; (8) a folder of excitation emissions matrix (EEM) fluorescence and absorbance spectra in dissolved organic matter and EEMs processing instructions; (9) solid state carbon-13 and solution state phosphorus nuclear magnetic resonance (13-C NMR and 31-P NMR) data and methods; (10) benzene polycarboxylic acid (BPCA) concentration and stable isotope data; (11) FTICR-MS methods; (12) Inductively coupled plasma (ICP) data for total calcium, magnesium, iron, aluminum, potassium, phosphorus, sodium, and sulfur along with sodium hydroxide-ethylenediaminetetraacetic acid (sodium hydroxide-EDTA) extractable calcium, magnesium, iron, aluminum, potassium, phosphorus, and sulfur; (13) a folder of phosphorus, carbon, and nitrogen X-ray absorption near edge structure (P-XANES, N-XANES, C-XANES) data for samples and standards; (14) P-XANES, N-XANES, C-XANES methods; (15) molybdate reactive phosphorus; and (16) folder of high resolution characterization of organic matter via 21 Tesla Fourier transform ion cyclotron resonance mass spectrometry (FTICR-MS) generated through the Environmental Molecular Sciences Laboratory (EMSL; https://www.pnnl.gov/environmental-molecular-sciences-laboratory). The FTICR folder contains .txt data files and a subfolder containing instruments for using Formularity (https://omics.pnl.gov/software/formularity) and an R script to process the data based on the user's specific needs. The metadata and protocols folder includes (1) international geo-sample number (IGSN) mapping file (2) burn and laboratory metadata; (3) burn protocol; (4) laboratory protocol; (5) vegetation collection metadata; and (6) vegetation collection protocol. The folder contains photos of the solid chars. All files are .csv, .txt, .pdf, .jpg, .jpeg, .R, .ref, or .mp4. The data package was originally published October 2022 (v1). It was updated April 2023 (v2; new data files), September 2023 (v3; new and corrected data files), and September 2024 (v4; new and added/updated files). Metadata files were also updated to reflect these changes. See the change history section in the readme for more details.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2024

Manuscript Workflows from and Processed Organic Matter Composition of Experimentally Burned Open Air and Muffle Furnace Vegetation Chars across Differing Burn Severity and Feedstock Types from Pacific Northwest, USA (v3)

This dataset includes processed organic matter chemistry data from an experimental study designed to compare how the chemical composition of organic matter changes across different burn conditions and vegetation materials representative of major land cover types of the Pacific Northwest, USA. Chars were created in a closed muffle furnace or on an open burn table from four different feedstock species representing vegetation commonly impacted by fire regimes across the Pacific Northwest, USA. Source data and associated metadata (including methods and geospatial information) can be found at https://data.ess-dive.lbl.gov/datasets/doi:10.15485/1894135 (Grieger et al. 2022). This dataset provides processing scripts and processed data for both solid and dissolved phase organic matter characterization data from experimentally generated chars. These processed data can be used to compare how different burn conditions may influence resultant organic matter chemistry and help further our understanding of potential biogeochemical impacts on river corridors post-fire. The processed data were subsequently analyzed; and the results and ecological implications of the findings were published in peer-reviewed manuscripts. The scripts and workflows used to develop the manuscripts are also included in this data package.This data package was originally published June 2024. It was updated September 2024 (new and modified files) and in January 2025 (modified files). See the change history section in the readme for more details.This dataset is comprised of one data package readme, one data dictionary (dd), one file level metadata (flmd), and folders containing (A) processed data; (B) general processing scripts; and (C) additional folders with specific manuscript analysis scripts and processed data. Step-by-step instructions to assist the user in recreating the workflow used to generate the results in the manuscripts is also provided. The processed data folder includes (1) a folder of processed Parallel Factor Analysis (PARAFAC) and spectra indices outputs from excitation emissions matrix (EEM) fluorescence and absorbance data; (2) a folder of processed solid state carbon-13 (13-C NMR) integrals; (3) folder of high resolution characterization of organic matter via 21 Tesla Fourier transform ion cyclotron resonance mass spectrometry (FTICR-MS) generated through the Environmental Molecular Sciences Laboratory (EMSL; https://www.pnnl.gov/environmental-molecular-sciences-laboratory) processed data outputs from Formultitude (https://github.com/PNNL-Comp-Mass-Spec/Formultitude), blank corrections and data aggregation, and calculated molecular indices. All files are .pdf, .csv, .html, .Rmd, .R, or .RData.

54 ENVIRONMENTAL SCIENCES↗