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At least 541 records · Page 30

High-performance computing leadership to enable advances in artificial intelligence and a thriving compute ecosystem

The past three decades have witnessed the widespread adoption of high-performance computing (HPC) as an essential tool in the advancement of science. From accelerating critical research in the wake of a global pandemic to climate modelling and national security, HPC has become integral to the most cutting-edge scientific research around the world and across application domains. The global competition to debut the next fastest supercomputer keeps pushing the field forward. Meanwhile, increasing capabilities are bringing hallmarks of science fiction, such as artificial intelligence (AI), into daily life. However, the tremendous power of new computing systems comes with an increased concern about equitable access to these resources and their impact on supporting a thriving workforce.

Tourassi, Georgia↗

Assessing the Effectiveness of Large-Scale Environmental Restoration: Challenges and Opportunities

A recent National Academies consensus report addresses monitoring and assessment of cumulative effects of large-scale and multiple restoration projects within the context of long-term environmental change. Fines and penalties from the Deepwater Horizon oil spill in the Gulf of Mexico (GoM) have supported hundreds of restoration projects at spatial scales not often possible in the past. Here, in this paper, the report committee members and staff provide personal reflections from our time working on the study. We found that gaps in data collection, issues with data accessibility, and a lack of synthesis and analysis are hindering the ability to answer a basic question: What are the impacts of these many restoration efforts on improving ecosystem health and productivity in the GoM at the regional and Gulf wide scale? Restoration efforts are occurring in environments where many trends are changing and exhibiting higher variability than in the past, suggesting that previously successful restoration practices may no longer be adequate to compensate for the effects of environmental changes and variability. Our proposed approach to these challenges includes employing emerging monitoring technologies; using conceptual models; devising an adaptive management framework; rethinking restoration outcome goals; assessing cumulative effects; and undertaking rigorous synthesis and analysis of existing information on long-term environmental trends and restoration efforts. Restoration scientists and practitioners working in the GoM have an unprecedented opportunity to demonstrate large-scale environmental recovery if advances in monitoring, synthesis, assessment, and action are taken quickly. We are cautiously optimistic that, with mid-course adjustments, continued progress toward large-scale environmental recovery is possible.

54 ENVIRONMENTAL SCIENCES↗

Invasive wild pig ( Sus scrofa ) diets on barrier islands in the southeastern United States

BACKGROUND: Biological invasions are a leading cause of reductions in global biodiversity. Islands are particularly sensitive to invasions, which often result in cascading impacts throughout island communities. Wild pigs (Sus scrofa) are globally invasive and pose threats to numerous taxa and ecosystems, particularly for islands where they have contributed to declines of many endemic species. However, the impacts of wild pig diet on the flora and fauna remain understudied in many island systems. RESULTS: We used DNA metabarcoding of wild pig fecal samples to quantify the seasonal diet composition of wild pigs on three barrier islands in the southeastern United States. Wild pigs exhibited a diverse diet dominated by plants, but also including marine and terrestrial animals. The diet composition of plants varied seasonally and between islands. Consumption of invertebrates also changed seasonally, with a shift to coastal invertebrates, particularly crabs, in spring and summer. Vertebrates were found in <10% of samples, but spanned broad taxa including amphibians, fish, mammals, and reptiles. Species consumed by wild pigs indicate that wild pigs use a variety of habitats within barrier islands for foraging, including maritime forests, saltmarshes, and beaches. CONCLUSIONS: An observed shift to beach foraging during sea turtle nesting season suggests wild pigs have potential to hinder nesting success on islands without established management programs. These findings provide insight into the diverse diets of wild pigs on barrier islands and highlight the need for removal of wild pigs from sensitive island ecosystems because of their potential impacts to native plant and animal communities. © 2024 The Authors. Pest Management Science published by John Wiley & Sons Ltd on behalf of Society of Chemical Industry.

60 APPLIED LIFE SCIENCES↗

US Department of Energy, Office of Science High Performance Computing Facility Operational Assessment 2021: Oak Ridge Leadership Computing Facility

Oak Ridge National Laboratory’s (ORNL’s) Leadership Computing Facility (OLCF) continues to surpass its operational target goals of supporting users; delivering fast, reliable computational ecosystems; creating innovative solutions for high-performance computing (HPC) needs; contributing to the community to build the next generation HPC workforce, and managing risks, safety, and security associated with operating some of the most powerful computers in the world. The results can be seen in the cutting-edge science conducted by users and the praise from the research community. Calendar year (CY) 2021 saw continued excellence in research supported by the OLCF’s leadership-class computing resources, including Summit (the nation’s most powerful supercomputer), the global scratch file system Alpine, the Scalable Protected Infrastructure (SPI), the Exploratory Visualization Environment for Research in Science and Technology (EVEREST), and the archival mass-storage resource High-Performance Storage System (HPSS). While maintaining access and exceptional user support for Summit, the OLCF continued to make progress on the installation and deployment of Frontier, which will be the nation’s first exascale system when it comes online at the start of CY 2023. Users have already begun running and optimizing scientific codes on Crusher, the OLCF test and development system equipped with Frontier’s architecture. Throughout the year, the OLCF maintained a strong culture of operational excellence, including risk management, workplace safety, and cybersecurity. The OLCF’s rigorous risk management strategy anticipated and mitigated risks, and at this time there are no high-priority operational risks. Similarly, ORNL and the OLCF were committed to operating under the US Department of Energy’s (DOE’s) safety regulations that ensure a safe workplace. Technical staff tracked and monitored existing threats and vulnerabilities within the OLCF while continually developing tools and practices to enhance operations without increasing the facility’s risk. CY 2021 was filled with outstanding results and accomplishments, including a very high rating from users on overall satisfaction for the eighth consecutive year; a tremendous number of node hours delivered to 1,671 researchers on Summit; and the successful delivery of the allocation split of roughly 60%, 20%, and 20% of core-hours offered for the Innovative and Novel Computational Impact on Theory and Experiment (INCITE), Advanced Scientific Computing Research Leadership Computing Challenge (ALCC), and Director’s Discretionary (DD) programs, respectively (Section 2). COVID-19 research remained a focus in 2021, and the ALCC and DD programs allocated over 1 million Summit hours to the COVID-19 High Performance Computing Consortium. These accomplishments, coupled with the high utilization rates (i.e., overall and capability usage), represent the fulfillment of the promise of leadership class machines: efficient facilitation of leadership-class computational applications.

97 MATHEMATICS AND COMPUTING↗

Data and scripts associated with "Coupled primary production and respiration in a large river contrasts with smaller rivers and streams."

This data package is associated with the publication "Coupled primary production and respiration in a large river contrasts with smaller rivers and streams." in review at Limnology and Oceanography (Roley et al. 2023). This study focuses on understanding ecosystem metabolism for the Hanford Reach of the Columbia River in Washington state, a free-flowing stretch with a substantial discharge. Large rivers have been overlooked compared to small and medium rivers due to the challenges associated with measurements. Our study presents novel ways to address these challenges and highlights that metabolism patterns in large rivers differ from those observed in small-medium rivers and requires the application of knowledge and tools beyond those implemented for smaller rivers.This data package includes the data and R scripts for the analyses described in Roley et al. 2023. It includes dissolved oxygen and temperature data from a dissolved oxygen HOBO sensor, light data collected from the National Solar Radiation Database (https://nsrdb.nrel.gov/) and hydrologic variables estimated from the MASS-1 model (Niehus et al.; 2014). It also includes metabolism estimates (gross primary production, ecosystem respiration, and net ecosystem production) estimated via streamMetabolizer (Appling et al.; 2018). All analyses in the paper can be replicated with these data and scripts.The data package is comprised of one main data folder. The folder includes (1) file-level metadata (flmd); (2) a data dictionary (dd) for each data file; (3) data files; and (4) R scripts for metabolism estimates and data analysis. All files are .R, .csv, or .pdf.

54 ENVIRONMENTAL SCIENCES↗

Science Capsule: Towards Sharing and Reproducibility of Scientific Workflows

Workflows are increasingly processing large volumes of data from scientific instruments, experiments and sensors. These workflows often consist of complex data processing and analysis steps that might include a diverse ecosystem of tools and also often involve human-in-the-loop steps. Sharing and reproducing these workflows with collaborators and the larger community is critical but hard to do without the entire context of the workflow including user notes and execution environment. In this paper, we describe Science Capsule, which is a framework to capture, share, and reproduce scientific workflows. Science Capsule captures, manages and represents both computational and human elements of a workflow. It automatically captures and processes events associated with the execution and data life cycle of workflows, and lets users add other types and forms of scientific artifacts. Science Capsule also allows users to create `workflow snapshots' that keep track of the different versions of a workflow and their lineage, allowing scientists to incrementally share and extend workflows between users. Our results show that Science Capsule is capable of processing and organizing events in near real-time for high-throughput experimental and data analysis workflows without incurring any significant performance overheads.

Ghoshal, Devarshi↗

Large emissions of CO2 and CH4 due to active-layer warming in Arctic tundra: Supporting Data

Climate warming may accelerate decomposition of Arctic soil carbon, but few controlled experiments have manipulated the entire active layer. To determine surface-atmosphere fluxes of carbon dioxide and methane under anticipated end-of-century warming, we used heating rods to warm soil (by 3.8 °C) to the depth of permafrost in polygonal tundra over two growing seasons at the Barrow Environmental Observatory in Utqiaġvik (formerly Barrow), Alaska. This data product includes supporting data for the companion paper entitled "Large emissions of CO2 and CH4 due to active-layer warming in Arctic tundra", published in Nature Communications by Torn et al. This data package contains seven data files in csv format with corresponding data dictionaries and file-level metadata, describing vegetation biomass dry weight ("Utqiagvik_Vegetation_Biomass_2014.csv"), radiocarbon measurements of respired carbon dioxide ("Utqiagvik_Radiocarbon_2015_2016.csv"), surface-atmosphere fluxes of carbon dioxide and methane and associated soil temperature ("Utqiagvik_Fluxes_Temperature_2015_2016.csv"), and soil temperature measurements averaged every 15-min and 1-hr for 2015 and 2016 ("Utqiagvik_Temperature_15min_2015.csv", "Utqiagvik_Temperature_15min_2016.csv", "Utqiagvik_Temperature_1hr_2015.csv", "Utqiagvik_Temperature_1hr_2016.csv"). There are no specific software requirements to use these data. UIC Science Native Corporation facilitated our scientific research on the Barrow Environmental Observatory, which is Iñupiat land.The Next-Generation Ecosystem Experiments: Arctic (NGEE Arctic), was a research effort to reduce uncertainty in Earth System Models by developing a predictive understanding of carbon-rich Arctic ecosystems and feedbacks to climate. NGEE Arctic was supported by the Department of Energy's Office of Biological and Environmental Research. The NGEE Arctic project had two field research sites: 1) located within the Arctic polygonal tundra coastal region on the Barrow Environmental Observatory (BEO) and the North Slope near Utqiagvik (Barrow), Alaska and 2) multiple areas on the discontinuous permafrost region of the Seward Peninsula north of Nome, Alaska. Through observations, experiments, and synthesis with existing datasets, NGEE Arctic provided an enhanced knowledge base for multi-scale modeling and contributed to improved process representation at global pan-Arctic scales within the Department of Energy's Earth system Model (the Energy Exascale Earth System Model, or E3SM), and specifically within the E3SM Land Model component (ELM).

54 ENVIRONMENTAL SCIENCES↗

Impact of Drought on Ecohydrology of Southern California Grassland and Shrubland

Abstract Through their rooting profiles and water demands, plants affect the distribution of water in the soil profile. Simultaneously, soil water content controls plant development and interactions within and between plant communities. These plant-soil water feedbacks might vary across plant communities with different rooting depths and species composition. In semiarid environments, understanding these differences will be essential to predict how ecosystems will respond to drought, which may become more frequent and severe with climate change. In this study, we tested how plant-soil water feedbacks responded to drought in two contrasting ecosystem types—grassland and shrubland—in the coastal foothills of southern California. During years 5–8 of an ongoing precipitation manipulation experiment, we measured changes in plant communities and soil moisture up to 2 m depth. We observed different water use patterns in grassland and shrubland communities with distinct plant functional types and water use strategies. Drought treatment did not affect perennial, deep-rooted shrubs because they could access deep soil water pools. However, mid-rooted shrubs were sensitive to drought and experienced decreased productivity and die-off. As a result, water content actually increased with drought at soil depths from 50–150 cm. In grassland, biomass production by annual species, including annual grasses and forbs, declined with drought, resulting in lower water uptake from the surface soil layer. An opportunistic “live fast, die young“ life strategy allowed these species to recover quickly once water availability increased. Our results show how drought interacts with plant community composition to affect the soil water balance of semiarid ecosystems, information that could be integrated into global scale models.

54 ENVIRONMENTAL SCIENCES↗

Lower soil moisture and deep soil temperatures in thermokarst features increase old soil carbon loss after 10 years of experimental permafrost warming

Almost half of the global terrestrial soil carbon (C) is stored in the northern circumpolar permafrost region, where air temperatures are increasing two times faster than the global average. As climate warms, permafrost thaws and soil organic matter becomes vulnerable to greater microbial decomposition. Long-term soil warming of ice-rich permafrost can result in thermokarst formation that creates variability in environmental conditions. Consequently, plant and microbial proportional contributions to ecosystem respiration may change in response to long-term soil warming. Natural abundance δ 13 C and Δ 14 C of aboveground and belowground plant material, and of young and old soil respiration were used to inform a mixing model to partition the contribution of each source to ecosystem respiration fluxes. We employed a hierarchical Bayesian approach that incorporated gross primary productivity and environmental drivers to constrain source contributions. We found that long-term experimental permafrost warming introduced a soil hydrology component that interacted with temperature to affect old soil C respiration. Old soil C loss was suppressed in plots with warmer deep soil temperatures because they tended to be wetter. When soil volumetric water content significantly decreased in 2018 relative to 2016 and 2017, the dominant respiration sources shifted from plant aboveground and young soil respiration to old soil respiration. The proportion of ecosystem respiration from old soil C accounted for up to 39% of ecosystem respiration and represented a 30-fold increase compared to the wet-year average. Our findings show that thermokarst formation may act to moderate microbial decomposition of old soil C when soil is highly saturated. However, when soil moisture decreases, a higher proportion of old soil C is vulnerable to decomposition and can become a large flux to the atmosphere. Furthermore, as permafrost systems continue to change with climate, we must understand the thresholds that may propel these systems from a C sink to a source.

permafrost↗

Simulated Biomass Sorghum GHG Reduction Potential is Similar to Maize

Policy support for cellulosic biofuels is contingent on their achieving much greater reductions in life-cycle greenhouse gas emissions than corn starch ethanol. Biomass sorghum has been suggested as a genetically and agronomically tractable feedstock species to augment near-term cellulosic feedstock production. This study used DayCent modeling to investigate biomass sorghum production emissions relative to corn with and without stover utilization at 3,265 across the rainfed United States. Sorghum produced greater average feedstock dry matter (15.6±1.4 vs. 14.8±2.2 Mg ha -1 yr -1 ) and slightly lower estimated ethanol energy yields (10.6±1.0 vs. 11.8±2.9 MJ m -2 yr -1 ) as corn grain with 75% stover collection. The high biomass removals in both the sorghum and corn stover scenarios led to soil organic carbon losses on 90% and 100% of sites, respectively. Average feedstock production emissions intensities were similar between sorghum and corn with 75% stover removal (17.6±2.8 vs. 18.8±3.0 g CO 2 e MJ -1 ), but were notably lower under sorghum for sites in the southwestern study region (13.6±3.0 vs. 22.5±3.1 g CO 2 e MJ -1 ). Futhermore, these results suggest that biomass sorghum produces cellulosic feedstock with similar emissions to corn grain and at current yield levels is unlikely to meet the Renewable Fuel Standard emissions reduction threshold for cellulosic biofuels.

54 ENVIRONMENTAL SCIENCES↗

The Sensitivity of Hyporheic Exchange to Fractal Properties of Riverbeds

Hyporheic exchange in riverbeds is driven by current-bed topography interactions. Because riverbeds exhibit topographic roughness across scales, from individual grains to bedforms and bars, they can exhibit fractal patterns. This study analyzed the influence of fractal properties of riverbed topography on hyporheic exchange. A set of synthetic fractal riverbeds with different scaling statistics was used as inputs to sequentially coupled numerical simulations of turbulent channel flow and hyporheic flow. In the analysis, the maximum power spectrum (dune size) and the fractal dimension (topographic complexity) were considered as independent variables and we then investigated how interfacial fluxes and hyporheic travel times are functionally related to these variables. As the maximum power spectrum increases (i.e., dune height to flow depth ratio), the average interfacial flux increases logarithmically whereas it increases exponentially with an increase in fractal dimension. Hyporheic exchange is more sensitive to additional roughness (larger fractal dimensions) than to bedform size (larger maximum power). Our results imply that fractal properties of riverbeds are crucial to predicting hyporheic exchange. The predictive relationships we propose could be integrated with reduced complexity, large-scale models. Further, they can also be used to design artificial topographies that target hyporheic ecosystem services.

54 ENVIRONMENTAL SCIENCES↗

Non-additive microbial community responses to environmental complexity

Environmental composition is a major, though poorly understood, determinant of microbiome dynamics. Here we ask whether general principles govern how microbial community growth yield and diversity scale with an increasing number of environmental molecules. By assembling hundreds of synthetic consortia in vitro, we find that growth yield can remain constant or increase in a non-additive manner with environmental complexity. Conversely, taxonomic diversity is often much lower than expected. To better understand these deviations, we formulate metrics for epistatic interactions between environments and use them to compare our results to communities simulated with experimentally-parametrized consumer resource models. We find that key metabolic and ecological factors, including species similarity, degree of specialization, and metabolic interactions, modulate the observed non-additivity and govern the response of communities to combinations of resource pools. Our results demonstrate that environmental complexity alone is not sufficient for maintaining community diversity, and provide practical guidance for designing and controlling microbial ecosystems.

59 BASIC BIOLOGICAL SCIENCES↗

Microorganisms, climate change, and the Sustainable Development Goals: progress and challenges

The forthcoming UN summit marks the halfway point to 2030 and presents an important milestone in global efforts to address various challenges, including those related to climate change and environmental preservation. The UN SDGs include several related to microorganisms and climate change. Importantly, microbiology research is key to understanding and mitigating climate change, and in maintaining the health of terrestrial and aquatic ecosystems (SDGs 13, 14 and 15).

59 BASIC BIOLOGICAL SCIENCES↗

Integrated Modeling Driven Evaluation of Opportunities for Climate‐Resilient Perennial Biomass Crop Plantings in Flood‐Prone Agricultural Landscapes

Adapting to future climate change in flood-prone landscapes will require climate-resilient agricultural systems. Planting perennial crops, like switchgrass and willow, along river corridors can mitigate future flooding while supporting bioenergy markets. We developed an integrated assessment linking climate, hydrologic, and inundation model results to assess future flood risk to river-adjacent agricultural lands in the Mid-Atlantic Region (MAR) and explore this opportunity. We produced ensemble streamflow projections for every MAR stream using a hydrologic model driven by a suite of downscaled and bias-corrected Coupled Model Intercomparison Project Phase 6 climate projections. We then conducted high-resolution inundation mapping based on projected flood frequencies for baseline and future periods. Results show that in the near-term future, at least two-thirds of the streams will experience 100-year floods more severe than the baseline 200-year floods. Riparian zones are projected to face a median rise of inundation by 9.5%–24.1%. Results show that there is an opportunity to mitigate flooding in over half of MAR's counties with the quantities of switchgrass and willow plantings anticipated for mature bioenergy markets, even under the most extreme (200-year) flood events. Our integrated modeling framework can guide similar regions to evaluate opportunities for flood-resilient agricultural systems under climate change.

60 APPLIED LIFE SCIENCES↗

MetaboDirect: an analytical pipeline for the processing of FT-ICR MS-based metabolomic data

Background: Microbiomes are now recognized as the main drivers of ecosystem function ranging from the oceans and soils to humans and bioreactors. However, a grand challenge in microbiome science is to characterize and quantify the chemical currencies of organic matter (i.e., metabolites) that microbes respond to and alter. Critical to this has been the development of Fourier transform ion cyclotron resonance mass spectrometry (FT-ICR MS), which has drastically increased molecular characterization of complex organic matter samples, but challenges users with hundreds of millions of data points where readily available, user-friendly, and customizable software tools are lacking. Results: Here, we build on years of analytical experience with diverse sample types to develop MetaboDirect, an open-source, command-line-based pipeline for the analysis (e.g., chemodiversity analysis, multivariate statistics), visualization (e.g., Van Krevelen diagrams, elemental and molecular class composition plots), and presentation of direct injection high-resolution FT-ICR MS data sets after molecular formula assignment has been performed. When compared to other available FT-ICR MS software, MetaboDirect is superior in that it requires a single line of code to launch a fully automated framework for the generation and visualization of a wide range of plots, with minimal coding experience required. Among the tools evaluated, MetaboDirect is also uniquely able to automatically generate biochemical transformation networks (ab initio) based on mass differences (mass difference network-based approach) that provide an experimental assessment of metabolite connections within a given sample or a complex metabolic system, thereby providing important information about the nature of the samples and the set of microbial reactions or pathways that gave rise to them. Finally, for more experienced users, MetaboDirect allows users to customize plots, outputs, and analyses. Conclusion: Application of MetaboDirect to FT-ICR MS-based metabolomic data sets from a marine phage-bacterial infection experiment and a Sphagnum leachate microbiome incubation experiment showcase the exploration capabilities of the pipeline that will enable the research community to evaluate and interpret their data in greater depth and in less time. It will further advance our knowledge of how microbial communities influence and are influenced by the chemical makeup of the surrounding system. The source code and User’s guide of MetaboDirect are freely available through (https://github.com/Coayala/MetaboDirect) and (https://metabodirect.readthedocs.io/en/latest/), respectively.

54 ENVIRONMENTAL SCIENCES↗

The Pan-Arctic Vegetation Cover (PAVC) database v1.1

The Pan-Arctic Vegetation Cover (PAVC) database contains synthesized field-data observations of vegetation cover from 978 Arctic Alaska plots with observations from 2010 to 2021. The cover datasets contain plot data at both the plant functional type (PFT) and species-level resolution, with standardized PFT definitions and species names. We synthesized publicly available point-intercept and visual estimate plots from the Arctic Vegetation Archive of Alaska, the Alaska Vegetation Plots Database, the North Slope Science Catalog, and the National Ecological Observatory Network; as well as previously unpublished data from the Next-Generation Ecosystem Experiments: Arctic (NGEE Arctic).Users will find four synthesized datasets, 4 associated data descriptor (dd) files, and 1 metadata file in the PAVC database:synthesized_species_fcover.csv contains fractional cover (fcover) for unique accepted species names, where names include vegetation identified at the family, genus, species, subspecies, and variety levels, as well as general functional types across all 5 data sources. The synthesized_species_fcover_dd.csv accompanies this dataset with header information.synthesized_pft_fcover.csv contains fcover for the following PFTs: non-vascular plants with lichen and bryophyte subcategories, trees with deciduous and evergreen subcategories, shrubs with deciduous and evergreen subcategories, graminoids (grasses), and forbs (herbaceous flowering plants) measured as total cover. Litter and “other” cover are also included as total cover. Additional “types” include water and bare ground, which were measured as top cover. The synthesized_pft_fcover_dd.csv accompanies this dataset with header information.species_pft_checklist.csv is a lookup table containing the translation from a dataset species name to an accepted species name and to a PFT. This table can be used to clarify our species to PFT adjudications, and to aid users in assigning their own PFTs. Any issues found in this checklist should be reported in the Issues tab of our github.survey_unit_information.csv contains auxiliary information about the plots synthesized in this database. It contains useful information for filtering plots of interest based on temporal, geospatial, and contextual information about the plot surveys.flmd.csv contains metadata information about each file in the database.This research was performed as a part of the NGEE Arctic project. The NGEE Arctic project was a research effort to reduce uncertainty in Earth System Models by developing a predictive understanding of carbon-rich Arctic ecosystems and feedbacks to climate. NGEE Arctic was supported by the Department of Energy's Office of Biological and Environmental Research.The NGEE Arctic project had two field research sites: 1) located within the Arctic polygonal tundra coastal region on the Barrow Environmental Observatory (BEO) and the North Slope near Utqiagvik (Barrow), Alaska and 2) multiple areas on the discontinuous permafrost region of the Seward Peninsula north of Nome, Alaska.Through observations, experiments, and synthesis with existing datasets, NGEE Arctic provided an enhanced knowledge base for multi-scale modeling and contributed to improved process representation at global pan-Arctic scales within the Department of Energy's Earth system Model (the Energy Exascale Earth System Model, or E3SM), and specifically within the E3SM Land Model component (ELM).

54 ENVIRONMENTAL SCIENCES↗

Data for Stetten et al. (2025), "Biogeochemical controls on iron speciation and cycling across upland to shoreline gradients in freshwater and estuarine coastal soils (Lake Erie and Chesapeake Bay, United States)"

Coastal environments are dynamic interfaces that mediate carbon and nutrient exchanges between terrestrial landscapes and open waters, but it is unclear how biogeochemical reactions, in particular iron (Fe) redox transformations, affect the understanding and prediction of coastal ecosystem functions. This dataset includes measurements from two freshwater sites in the Western and Central basins of Lake Erie (Ohio, United States) and two estuarine sites in the Chesapeake Bay (Maryland, United States); the analytical results were reported by Stetten et al. (2025) in Science of the Total Environment. It was produced as part of the COMPASS-FME project, which seeks to advance a scalable, predictive understanding of the fundamental biogeochemical processes, ecological structure, and ecosystem dynamics that distinguish coastal terrestrial-aquatic interfaces from the purely terrestrial or aquatic systems to which they are coupled. The sites were sampled in November 2022 (CRC), December 2022 (MSM), February 2023 (GCW), and March 2023 (OWC); site codes follow those used by Pennington et al. (2025).The dataset consists of the following soil data:- Solid data (Fe concentration, etc.)- Porewater data (sulfate, sulfide, etc.)- Linear combination fitting results of X-ray absorption near edge structure (XANES) spectra; i.e., quantitative results of the oxidation state of Fe, indicated as a proportion of pure Fe(III) and Fe(II) model compounds- Linear combination fitting results of EXAFS (extended X-ray absorption fine structure) spectra, indicated as proportion of of Fe-model compounds (illite, smectite, etc.)Each data type has a single file in comma-separated value (CSV) format. No special software is required to read it.

54 ENVIRONMENTAL SCIENCES↗