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Diacylglycerol enantiomer selectivity of diacylglycerol acyltransferases highlights metabolic specialization in triacylglycerol synthesis across the tree of life

Triacylglycerols are the major energy storage lipids in plants, animals, and microorganisms, and are predominantly produced by acyl-CoA:diacylglycerol (DAG) acyltransferases (DGATs). Two enantiomers of the DAG substrate, sn -1,2 and sn -2,3, can be produced by different biological mechanisms; however, little is known about which species produce each enantiomer, the selectivity of DGAT isoforms for either enantiomer, or whether DGAT enantiomer selectivity varies across organisms. Here, DAG enantiomer selectivity of DGAT1 and DGAT2 was measured from eight seed plants, two mammals, one oleaginous yeast, and one photosynthetic microalga using enantiomer-specific in vitro DGAT assays. Across most plants, DGAT1 favored sn -1,2-DAG, whereas DGAT2 preferentially utilized sn -2,3-DAG. However, there were several exceptions. Mammalian DGAT1, DGAT2, and microbial DGAT1s efficiently used both DAG enantiomers, while microbial DGAT2s had unique selectivity. The selectivity of several DGATs for combined acyl-CoA and DAG enantiomer molecular species were also evaluated for biotechnical applications. Therefore, DGAT DAG enantiomer selectivity is common yet strongly dependent on lineage and isoform and likely shaped in part by species-specific metabolic context of triacylglycerol synthesis, turnover, and remodeling. This work expands our understanding of DGAT function and establishes a foundation for leveraging enantiomer-selective acyltransferases in metabolic engineering of tailored lipid products.

Arabidopsis thaliana

High-rate magnetron sputter deposition of low-stress boron carbide films on tilted substrates

Boron carbide is attractive for several applications, including nuclear fuel capsules for inertial confinement fusion (ICF). The fabrication of ICF capsules involves the deposition of ultrathick coatings with density and thickness uniformity on submicron length scales on non-planar (spherical) substrates. Such a deposition requires control of the deposition rate, residual stress, and film microstructure. Here, we systematically study the direct-current magnetron sputter deposition of B 4 C coatings with a full-face-erosion magnetron source as a function of substrate tilt and Ar working gas pressure. Film properties are correlated with results of plasma diagnostics and predictions of Monte Carlo simulations of ballistic sputtering and gas-phase transport. The fabrication of low-stress amorphous B 4 C films with deposition rates of 7μm/h is demonstrated.

Kawasaki, K. [Lawrence Livermore National Laborato

Leaky ribosomal scanning enables tunable translation of bicistronic ORFs in green algae

Advances in sequencing technology have unveiled examples of nucleus-encoded polycistrons, once considered rare. Exclusively polycistronic transcripts are prevalent in green algae, although the mechanism by which multiple polypeptides are translated from a single transcript is unknown. Here, we used bioinformatic and in vivo mutational analyses to evaluate competing mechanistic models for translation of bicistronic mRNAs in green algae. High-confidence manually curated datasets of bicistronic loci from two divergent green algae, Chlamydomonas reinhardtii and Auxenochlorella protothecoides, revealed a preference for weak Kozak-like sequences for ORF 1 and an underrepresentation of potential initiation codons before the ORF 2 start codon, which are suitable conditions for leaky ribosome scanning to allow ORF 2 translation. We used mutational analysis in A. protothecoides to test the mechanism. In vivo manipulation of the ORF 1 Kozak-like sequence and start codon altered reporter expression at ORF 2, with a weaker Kozak-like sequence enhancing expression and a stronger one diminishing it. A synthetic bicistronic dual reporter demonstrated inversely adjustable activity of green fluorescent protein expressed from ORF 1 and luciferase from ORF 2, depending on the strength of the ORF 1 Kozak-like sequence. Our findings demonstrate that translation of multiple ORFs in green algal bicistronic transcripts is consistent with episodic leaky scanning of ORF 1 to allow translation at ORF 2. This work has implications for the potential functionality of upstream open reading frames (uORFs) found across eukaryotic genomes and for transgene expression in synthetic biology applications.

59 BASIC BIOLOGICAL SCIENCES

Probing the limits of cosmological information from the Lyman- α forest 2-point correlation functions

The standard cosmological analysis with the Lyα forest relies on a continuum fitting procedure that suppresses information on large scales and distorts the three-dimensional correlation function on all scales. In this work, we present the first cosmological forecasts without continuum fitting distortion in the Lyα forest, focusing on the recovery of large-scale information. Using idealized synthetic data, we compare the constraining power of the full shape of the Lyα forest auto-correlation and its cross-correlation with quasars using the baseline continuum fitting analysis versus the true continuum. We find that knowledge of the true continuum enables a ∼ 10% reduction in uncertainties on the Alcock-Paczyński (AP) parameter and the matter density, Ω m . We also explore the impact of large-scale information by extending the analysis up to separations of 240 h -1 Mpc along and across the line of sight. The combination of these analysis choices can recover significant large-scale information, yielding up to a ∼ 15% improvement in AP constraints. This improvement is analogous to extending the Lyα forest survey area by ∼ 40%.

Lyman alpha forest

Factors influencing quantum evaporation of helium from polar semiconductors from first principles

While there is much indirect evidence for the existence of dark matter (DM), to date it has evaded detection. Current efforts focus on DM masses over ~GeV—to push the sensitivity of DM searches to lower masses, new DM targets and detection schemes are needed. In this work, we focus on the latter—a novel detection scheme recently proposed to detect 10–100 meV phonons in polar target materials. Previous work showed that well-motivated models of DM can interact with polar semiconductors to produce an athermal population of phonons. This new sensing scheme proposes that these phonons then facilitate quantum evaporation of 3 He from a van der Waals film deposited on the target material. However, a fundamental understanding of the underlying process is still unclear, with several uncertainties related to the precise rate of evaporation and how it can be controlled. In this work, we use ab initio density functional theory calculations to compare the adsorption energies of helium atoms on a polar target material, sodium iodide, to understand the underlying evaporation physics. We explore the role of surface termination, monolayer coverage, and elemental species on the rate of He evaporation from the target material. Using this, we discuss the optimal target features for He-evaporation experiments and their range of tunability through chemical and physical modifications such as applied field and surface termination.

36 MATERIALS SCIENCE

Feynman path integrals for discrete-variable systems: Walks on Hamiltonian graphs

We propose a natural, parameter-free, discrete-variable formulation of Feynman path integrals. We show that for discrete-variable quantum systems, Feynman path integrals take the form of walks on the graph whose weighted adjacency matrix is the Hamiltonian. By working out expressions for the partition function and transition amplitudes of discretized versions of continuous-variable quantum systems, and then taking the continuum limit, we explicitly recover Feynman's continuous-variable path integrals. We also discuss the implications of our result.

Feynman diagrams

Validated ligand geometries for macromolecular refinement restraints and molecular-mechanics force fields

In macromolecular structure refinement, the low observation-to-parameter ratio and the lack of high-resolution data are countered by using a priori information in the form of restraints. Having accurate geometries of the chemical entities in the sample is paramount for generating accurate chemical restraints and, therefore, accurate macromolecular structures. In particular, it is desirable to have accurate restraints for known and novel ligand entities. Quantum mechanics (QM) can minimize the energy of a ligand by adjusting its geometry, and these geometries can be used to generate restraints for macromolecular refinement. This article describes a library of approximately 37 000 small molecules extracted from the Chemical Component Dictionary in the Protein Data Bank and minimized by density-functional QM. The library includes restraint files for use in crystallography or cryo-EM refinement, along with files suitable for molecular-dynamics simulation. Because the geometries are validated using the Cambridge Structural Database, the restraints library provides users with both functional restraints and minimized geometries. This work also provides procedures for generating new and accurate restraints.

Amber

Accelerating Bilevel Optimization With Hierarchical Many-Threaded Parallel Differential Evolution

Bilevel optimization is encountered in many relevant real-world applications. The main feature of this type of problem is that an upper-level optimization problem is constrained by a nested lower-level optimization problem. Because of this nested structure, bilevel problems (BLPs) are usually computationally expensive to solve. Differential evolution (DE) has demonstrated promising results in solving BLPs of relatively small scales. As the problem scale increases, the decision space becomes intrinsically larger, requiring a growing number of function evaluations for the method to work properly. In this context, heavy parallelization and high-performance computing techniques are indispensable to enable the resolution of more complex and challenging optimization problems. Hence, we propose a hierarchical many-threaded parallel DE approach for BLPs, where both levels are parallelized. The computational experiments demonstrate that the parallel implementation achieved runtime speeds ranging from 44 to 2559 times faster than the sequential version on a well-known scalable SMD benchmark test problem when executed on an NVIDIA A100 GPU. The findings indicate that the algorithm’s convergence is strongly influenced by the number of both upper- and lower-level generations. Moreover, the success of experiments with large-scale problems is closely linked to the choice of small population sizes.

Dufek, Amanda S

Electrical Resistivity Tomography data from 2016 to 2018 at the Lower Montane site in the East River Watershed, Colorado

This dataset contains time-lapse Electrical Resistivity Tomography (ERT) data along a transect located on the northeast-facing hillslope at the lower montane site (Pumphouse site) in the upper East River Watershed. The monitoring dataset covers the period from November 2, 2016, to August 6, 2018. In addition, the archive also contains a baseline dataset from October 9, 2016. The ERT transect consisted of 128 electrodes with an electrode spacing of 1.25 m. The acquisition system was located in the middle of the transect, about 50 m on one side, and included an MPT (Multi-Phase Technologies) ERT system, a mini computer, and batteries with solar panels. Acquisition occurred daily under normal circumstances. The first 16 electrodes (from the upper end of the transect) could not be used after the cable was damaged during the 2017–2018 winter. Also, due to multiple failures in the power system, the temporal resolution of the data is much lower in 2018 compared to 2016 and 2017. The data have been processed and used in Dafflon et al., 2023, and the baseline dataset was used in Falco et al., 2019 (see reference list). This archive contains the measurements (ER.zip containing csv files) for each of the 326 acquisition times and a filtered version where only electrodes 17 to 128 are included (ERT_sm.zip containing csv files). The archive also contains the baseline dataset and two acquisitions with full reciprocals (ERT_RB.zip containing csv files), as well as all the raw MPT files (ERT_raw_MTP.zip). The geometry (electrode position and elevation) is provided in Universal Transverse Mercator (UTM) 13N Geoid2012AB in the file named ERT_Location.csv. The archive contains 1 *.csv data files, four *.zip files, and three metadata *.csv files. This work was supported by the Watershed Function Science Focus Area at Lawrence Berkeley National Laboratory funded by the US Department of Energy, Office of Science, Biological and Environmental Research under Contract No. DE-AC02-05CH11231.

54 ENVIRONMENTAL SCIENCES

Multiple RGB ortho-mosaics and digital surface models in 2017 and 2018 across the Lower Montane site in the East River Watershed, Colorado

Aerial imagery was collected at the Lower Montane site (Pumphouse) in the East River Watershed, Colorado during the spring, summer, and fall seasons of 2017 and 2018 to improve the understanding of seasonal vegetation dynamics and their drivers. The datasets include Red-Green-Blue (RGB) ortho-mosaics and digital surface models (DSMs) inferred from the Unoccupied Aerial System (UAS) acquired aerial RGB imagery for June 3, June 19, July 7, and August 14, 2017, and for March 14, April 26, June 1, June 18, July 6, and August 7, 2018. Real-Time Kinematic Global Positioning System (RTK-GPS) surveyed Ground control points (GCPs) were used to increase the reconstruction accuracy. The reconstructed RGB mosaics and DSMs have been trimmed to cover a similar spatial domain. The accuracy of the RGB mosaics is considered high (~10 cm). DSM accuracy is highest (~10 cm) where sufficient GCPS are available, and more difficult to assess elsewhere (see reconstruction reports for uncertainty estimates). The dataset includes a total of 20 GeoTIFF (.tif) files, 10 PDF (.pdf) files, 3 data CSV (.csv) files, and 2 metadata CSV (.csv) files. Feel free to contact the authors with any questions or collaboration interests.This work was supported by the Watershed Function Science Focus Area at Lawrence Berkeley National Laboratory funded by the US Department of Energy, Office of Science, Biological and Environmental Research under Contract No. DE-AC02-05CH11231.

54 ENVIRONMENTAL SCIENCES

Time-lapse imagery in 2017 and 2018 at the Lower Montane site in the East River Watershed, Colorado

Time-lapse imagery was collected using an automated RGB camera mounted on a pole at the base of the northeast-facing hillslope at the Lower Montane site in the East River Watershed, Colorado. The imagery was intended to support a better understanding of plant dynamics and their controls during the growing season. The dataset includes RGB images archived in four zip files (containing imagery in JPEG format), corresponding to photos taken from the hillslope and the adjacent floodplain during 2017 and 2018. A fifth zip file contains a few AVI movies that compare imagery between the two years. The AVI files can be read with most media players applications. The archive contains a total of five *.zip files and three csv metadata files (flmd.csv, dd.csv, and locations.csv).This work was supported by the Watershed Function Science Focus Area at Lawrence Berkeley National Laboratory funded by the US Department of Energy, Office of Science, Biological and Environmental Research under Contract No. DE-AC02-05CH11231.

54 ENVIRONMENTAL SCIENCES

Metagenome-assembled genomes measured at 3 depths during snowmelt period in East River, CO (March, May, and June, September 2017)

Snowmelt is a critical biogeochemical period that accounts for large nitrogen (N) export events from high-elevation watersheds. Soil microbial populations bloom and immobilize N during snowmelt, yet the population size crashes in spring, which releases a pulse of soil N. We sought to discover the N sources fueling this microbial bloom and determine the fate of N following microbial die-off. Here, focusing on the snowmelt period within a headwater catchment of the Upper Colorado River Basin (East River, CO), we deployed strain-resolved metagenomics to identify the metabolic pathways and processes that mobilize soil N during and after snowmelt. Soil metagenome samples were taken from 6 snowpits from 3 depths (0-5cm, 5-15cm, >15cm) at 4 time points during snowmelt period (March 2017, May 2017, and June 2017, September 2017) generating 48 metagenomes. We reconstructed 474 metagenome-assembled genomes (MAGs) across all metagenomes.All 48 metagenomes were sequenced at JGI and raw data can be found under JGI (Joint Genome Institute) GOLD Study Gs0135149. Metagenome assemblies from IMG under the same study were used for genome binning. This dataset (1) a zip file of 474 MAGs (as fasta files, Gs0135149_bins_tar.gz), (2) sample metadata file with sample IGSNs (International Generic Sample Numbers) (samples.csv), (3) bounding box coordinates for the sampled locations (Gs0135149.kml), (4) metagenome metadata file listing IMG/M (Integrated Microbial Genomes/Metagenomes) metagenome accessions linking samples to metagenomes (metagenomes.csv), (5) location metadata file (locations.csv), (6) file-level metadata file (flmd.csv) and (7) data dictionary (dd.csv) file.This work was supported by the Watershed Function Science Focus Area at Lawrence Berkeley National Laboratory funded by the US Department of Energy, Office of Science, Biological and Environmental Research under Contract No. DE-AC02-05CH11231.

54 ENVIRONMENTAL SCIENCES

Groundwater elevation data for monitoring wells within the East and Taylor River basins, Colorado (USA)

This dataset is comprised of temporal variations in groundwater elevation data for the 24 monitoring wells located throughout the East River watershed. Seasonal to annual variations in groundwater elevations are a critical property of mountainous watersheds needed to understand both hydrological and below ground biogeochemical processes. Such data serve as a critical constraint for numerical models describing coupled groundwater-surface water behavior within the watershed. Additionally, the offset between the maximum and minimum groundwater elevations defines the extent of the bedrock weathering zone, with annual excursions in the groundwater hydrographic (i.e., the rising and falling hydrographic limbs) imposing primary controls on bedrock saturation state and redox conditions that govern biogeochemical reactions impacting nitrogen, carbon, and metals cycling. Manufacturer-specific software is used to download pressure data from each transducer, with broadly available spreadsheet software (e.g. Microsoft Excel) used to convert temporal variations in water pressure to elevations in units of meters above mean sea level. As additional monitoring wells are installed within the East River watershed and new groundwater monitoring wells are installed in the Taylor River watershed, temporal groundwater elevation data will be included as a part of this master dataset. Details regarding the metadata associated with each monitoring well location, including well depths, screened intervals, well location coordinates, and bedrock type, are included, as is a standard operating procedure for generating groundwater elevation data from water pressure values recorded by the pressure transducers. This dataset includes: (1) a zip file (East_River_Watershed_Compiled_Groundwater_Elevation_Data_Plots.zip), containing (a) PNG of groundwater hydrographs, (b) a CSV file with groundwater elevation data, and (c) CSV file containing metadata organized by location; (2) an Excel file (East_River_Watershed_Compiled_Groundwater_Elevation_Data_Plots.xlsx) with the groundwater elevation data, groundwater hydrographs, and metadata organized by location; (3) a Word file (Groundwater_elevation_data_protocols.docx) and a PDF file version (Groundwater_elevation_data_protocols.pdf) containing field protocols and methods; (4) a location metadata (locations.csv) file; (5) a file level metadata (flmd.csv); and (6) data dictionary (dd.csv) file.This work was supported by the Watershed Function Science Focus Area at Lawrence Berkeley National Laboratory funded by the US Department of Energy, Office of Science, Biological and Environmental Research under Contract No. DE-AC02-05CH11231.

54 ENVIRONMENTAL SCIENCES

Groundwater and river water elevations and temperature from 2017 to 2022 across Meander Z in the East River Watershed, Colorado

This dataset includes groundwater and river water elevations and temperature data collected in the East River watershed located in the Upper Colorado River Basin. The data were collected in order to investigate the coupling between hydrology and biogeochemical processes in the floodplain. Data was collected at ten groundwater locations in Meander Z (MZ), located just upstream of the confluence with Brush Creek and two river locations directly adjacent to Meander Z from 2017-2019. From 2019-2022, data was collected at five groundwater locations in Meander Z. Note that location names, not location identifiers (IDs), are used in the related publication Dewey et al. (2022). Both location IDs and names are included in data files. Files in this dataset include the main data files for each location zipped into a single folder (waterlevel_data.zip), an installation methods file describing sensor installation (InstallationMethods.csv), a file containing field metadata including GPS (Global Positioning System) coordinates and ground surface elevations (transducers_locations.csv). This dataset also includes a file-level metadata (flmd.csv) file that lists each file contained in the dataset with associated metadata and a data dictionary (dd.csv) file that contains column/row headers used throughout the files along with a definition, units, and data type. This dataset conforms to the ESS-DIVE hydrological reporting format. 2026-04-27 Update: The river water elevation data files (ER-MZR1.csv and ER-MZR2.csv) were corrected. The data for these two locations were inadvertently swapped in the original published data. This work was supported by the Watershed Function Science Focus Area at Lawrence Berkeley National Laboratory funded by the US Department of Energy, Office of Science, Biological and Environmental Research under Contract No. DE-AC02-05CH11231.

54 ENVIRONMENTAL SCIENCES

Mountain Basin Controls on the Snow-to-Streamflow Signal: An AIC-Weighted Multiple Linear Regression Framework

A regression-based analysis quantifies how basin characteristics modulate the snow-to-streamflow signal. First, we use the ERA5-Land reanalysis gridded product (European Centre for Medium Range Weather Forecasts reanalysis 5 -Land component) for 4,655 hydrologic unit code - 10 (HUC10) mountain basins across the western United States (US) for water years 1987–2024. Linear regressions are performed for peak snow water equivalent (SWE) and annual streamflow for each mountain basin. Models use ordinary least squares in Python’s statsmodels package. After which, an Akaike Information Criterion (AIC)–weighted ensemble multiple linear regression (MLR) framework with 47 watershed traits is used to predict the linear regression coefficient of determination (r-squared) defining the ability of peak SWE to predict annual streamflow across all mountain basin. Predictor sets are constrained to avoid multicollinearity by excluding models with variance inflation factors (VIF) greater than 5. Mountain basin traits included in the MLR include seasonal climate, topography, vegetation type and structure, and bedrock geology. Accepted models are considered if their AIC is within 2.0 of the model with the minimum AIC, or best model. To compare predictor influence across acceptable models, we computed standardized regression coefficients. To evaluate structural redundancy among models, we constructed binary inclusion vectors for each acceptable model, denoting whether a predictor was present (1) or absent (0). Core predictor variables are defined as occurring in at least 67% of the acceptable models. For this regional analysis, only one model was found acceptable, with higher snow-to-streamflow translation (higher r-squared) occurring in colder mountain basins with higher relative winter precipitation, more snow accumulation and a lower fraction of annual precipitation that falls in the spring and summer. The second component of the data package uses previously published, high-resolution output from an integrated hydrological model of the East River watershed using the U.S. Geological Survey Groundwater and Surface water Flow model (GSFLOW, doi:10.15485/1998576). East River MLR expands upon the approach described above to explore the response of five streamflow metrics—annual streamflow, runoff efficiency, 7-day minimum flow, low-flow duration, and non-perennial stream fraction to snow system indicators including peak SWE, snow-covered area, snow disappearance date, and the fraction of basin area characterized by low-to-no snow, as well as seasonal precipitation and temperature, and annual hydrologic variables representing soil moisture, evapotranspiration (ET), the partitioning of incoming precipitation to evapotranspiration (ET/P), groundwater storage, and groundwater inflow to streams. MLR was done on all water years (P0: 1987-2024) and for each period as determined in the split analysis using pooled regression techniques (P1: 1987-2011 and P2: 2012-2024) to evaluate shifting predictor variable emphasis on streamflow generation. Results indicate that since 2012, peak SWE has lost statistical strength in its prediction of annual streamflow and runoff efficiency, and the indirect influence of spring temperature has emerged as critically important. Low-flow metrics remain largely influenced by soil moisture, vegetation water use and groundwater inflows with summer precipitation becoming a direct influence on minimum summer flow. Together, these data and Python-based analysis tools provide a framework for identifying the key watershed characteristics that control how streamflow responds to snow from year to year. The package also helps quantify uncertainty in statistical models and assess how snow–streamflow relationships vary across regions and over time. This dataset contains comma-separated values files (.csv), text files (.txt), python code files (.py), figure files (.png), and shapefiles (.cpg, .dbf, .prj, .sbn, .sbx, .shp, .xml). Further details on file contents and MLR execution can be found in the readme file and the FLMD files. Work was supported by the Watershed Function Science Focus Area at Lawrence Berkeley National Laboratory funded by the US Department of Energy, Office of Science, Biological and Environmental Research under Contract No. DE-AC02-05CH11231.

54 ENVIRONMENTAL SCIENCES

Data for "Depth of nutrient uptake by deep-rooted plants is regulated by water availability"

The data set consists of strontium (Sr) isotope ratios (87Sr/86Sr), water isotopes, soil cation concentrations, soil water potential sensor data, and results of 87Sr/86Sr mixing model. The plant canopy size files include the dataset of canopy dimension of sagebrush, lupine, and sunflower. The soil and plant ICPMS (Inductively Coupled Plasma Mass Spectrometry) data file includes both of 87Sr/86Sr, and cation concentration dataset from soil exchangeable pool, apatite pool, silicate extract, atmospheric rain deposition, and plant leaf and stem tissues. The plant dendrochronology file includes the dendrochronogical ring width of several sagebrush, and dendrochemical sample data includes the 87Sr/86Sr for each separated growth ring. The modeling result gives the proportion of nutrient sources of each plants (based on their 87Sr/86Sr in leaf tissues and growth rings) from atmospheric deposition and mineral weathering. Soil water potential data includes continuous collection of soil water potential dataset at 2 depths (30 cm and 60 cm, from Nov 24 - Jun 25) of the sampling site. All the samples were collected from 2 sampling campaign June and July 2023, and rain water is a separate sampling from Aug - Sept 2023, at north-facing hillslope near pumphouse site. The data showed that the depth of cation nutrient acquisition is thus tightly coupled with, and likely determined by, water availability in soil, saprolite and bedrock. The enhanced uptake of cations and water from regions of mineral weathering could confer plant and ecosystem resilience during low water years and may impact the rate of bedrock weathering and watershed chemistry during drought. This dataset includes a file-level metadata (flmd.csv) file that lists each file contained in the dataset with associated metadata; a data dictionary (dd.csv) file that contains column/row headers used throughout the files along with a definition, units, and data type; a location metadata file (locations.csv); and a samples metadata file (samples.csv). All files are provided as comma-separated values (CSV) files (.csv). This work was supported by the Watershed Function Science Focus Area at Lawrence Berkeley National Laboratory funded by the US Department of Energy, Office of Science, Biological and Environmental Research under Contract No. DE-AC02-05CH11231.

54 ENVIRONMENTAL SCIENCES

2D reactive transport model of shale chemical weathering and biogeochemical fluxes along a mountainous hillslope, East River Watershed, Colorado: Input files and simulation results

This data package contains input files and simulation results for a two-dimensional (2D) reactive transport model used to quantitatively analyze the coupled hydrological and biogeochemical processes governing shale weathering and associated biogeochemical fluxes under realistic environmental conditions in the high-elevation East River Watershed. These data support the conclusions presented in Stolze et al. (Water Resources Research, under review), "Model-based interpretation of solute exports and carbon partitioning during shale weathering in a mountainous hillslope". The model simulates atmospheric-subsurface gas exchange, subsurface water flow, and shale weathering processes under dynamic, year-scale conditions along a shale-underlain hillslope located in the East River watershed. The simulations were performed using the PFLOTRAN flow and reactive transport code and executed on the Perlmutter supercomputer to leverage its large-scale parallel computing capabilities. The data package contains two zipped folders, "model_input_files" and "simulation_results", and one readme.txt file. "model_input_files" contains the necessary input files to run the calibrated base-base model presented in Stolze et al. (Water Resources Research, under review). "simulation_results" contains a single hdf5 file ("Output_2D_hillslope_model.h5") which includes the results of simulation performed using the base-case model. This file can be opened with HDFView 3.1.4, Python, or MATLAB. "readme.txt" contains relevant information about the base-case model and provides guidelines on how to run the associated input files provided in the folder "model_input_files". Furthermore, readme.txt provides information regarding the model results provided in "Output_2D_hillslope_model.h5" such as matrix dimensionality and output units. Field datasets used to evaluate model performance were collected at three monitoring wells located along a hillslope transect (PLM1, PLM2, and PLM3). Dissolved ion concentration data were collected from November 2016 to October 2021 for Ca, Mg, DIC, Na, K, SO4 (Dong et al., 2025 - dic_npoc_data_2014_2024.zip - DOI:10.15485/1660459; Williams et al., 2025 - anion_data_2014_2024.zip - DOI:10.15485/1668054; Dong et al., 2025 - cation_data_2014_2024.zip - DOI:10.15485/1668055). Note that we used the files named er_PLM1_xx_yy, er_PLM2_xx_yy, and er_PLM3_xx_yy where xx stands for the name of the aqueous species and yy stands for the depth where the measurements were performed. Soil water content ([0 - 1] m) and water table depth were collected from November 2016 to October 2021 (Wan et al., 2024 - Dynamic_water_table__depthsFig2b.csv and Soil_water_content_Fig4e.csv - DOI:10.15485/2322567). Gaseous CO2 concentration were collected from October 2020 to December 2021(Wan et al., 2024 - Soil_CO2_concentrations_Fig4h.csv - DOI:10.15485/2322567) Gaseous CO2 flux from the subsurface to the atmosphere were collected in the vicinity of PLM2 from October 2019 to May 2022 (Wu et al., 2025). Soil microbial biomass concentration was measured from August 2016 to June 2017 (Sorensen et al., 2019 - 2017_East_River_Pumphouse_Microbial_Biomass__1_.csv - DOI:10.15485/1577267) All field data are published as CSV files compatible with Microsoft Excel, MATLAB, and Python, or as text files. The coordinates of the monitoring wells and the CO2(g) flux sensor in the coordinate system WGS84 are: -PLM1: [38.9197710 ; -106.9492750] -PLM2: [38.9201580 ; -106.9487170] -PLM3: [38.9207843 ; -106.9483668] -PLM4: 38.9210060 ; -106.9479528] -CO2(g) flux sensor: [38.9199180 ; -106.9489906] ------------------------------------------------------------------------------------------- This work was supported by the Watershed Function Science Focus Area at Lawrence Berkeley National Laboratory funded by the US Department of Energy, Office of Science, Biological and Environmental Research under Contract No. DE-AC02-05CH11231. This research used resources of the National Energy Research Scientific Computing Center (NERSC), a Department of Energy User Facility using NERSC award BER-ERCAP 23980, BER-ERCAP 28550, and BER-ERCAP 33789.

54 ENVIRONMENTAL SCIENCES

Synoptic NO3 in Slate River Watershed, Colorado (2022)

The synoptic nitrate (NO3) dataset in the Slate River Watershed, Colorado consists of NO3 data collected at 19 locations three times during the summer of 2022. Stream samples were collected in early summer (early July), mid summer (late August), and late summer (late September). The samples include mainstem, tributary, and point source input water samples. These data were collected to evaluate spatiotemporal variability in stream NO3 during the summer, and evaluate anthropogenic controls on stream NO3 dynamics. This data package contains: (1) a csv of all NO3 samples and (2) a csv of locations for each sampling site. The dataset additionally includes a file-level metadata (flmd.csv) file that lists each file contained in the dataset with associated metadata; and a data dictionary (dd.csv) file that contains column/row headers used throughout the files along with a definition, units, and data type. This work was supported by the Watershed Function Science Focus Area at Lawrence Berkeley National Laboratory funded by the US Department of Energy, Office of Science, Biological and Environmental Research under Contract No. DE-AC02-05CH11231.

EARTH SCIENCE > BIOSPHERE > ECOSYSTEMS > FRESHWATE