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At least 343 records · Page 19
All sourcesNASA NTRSDOE OSTI
DOE OSTI2023

Probing corrosion using a simple and versatile in situ multimodal corrosion measurement system

In this work, we have developed a unique in situ multimodal corrosion system that is capable of acquiring electrochemical data, sample imaging/visualization and hydrogen collection, simultaneously. Each of these modalities yield valuable information pertaining to the ongoing corrosion process. Combining them can yield holistic information on the role of microstructure, processing history, presence of coatings, etc., on the sequence of steps occurring during the corrosion process, and how they correlate with the acquired electrochemical data. Four materials systems, namely AA6061-T6 aluminum alloy, AZ91 magnesium alloy, galvanized DP590 steel, and pure Zn, were investigated under open circuit potential and under potentiodynamic polarization. The multimodal corrosion system was utilized to observe processes such as surface passivation and dissolution, pit and filiform corrosion initiation and propagation, and was correlated with location and magnitude of hydrogen evolution. This approach is shown to yield a truly multimodal understanding of the ongoing corrosion processes.

36 MATERIALS SCIENCE↗
NASA NTRS2008

Quantitative Morphologic Analysis of Boulder Shape and Surface Texture to Infer Environmental History: A Case Study of Rock Breakdown at the Ephrata Fan, Channeled Scabland, Washington

Boulder morphology reflects both lithology and climate and is dictated by the combined effects of erosion, transport, and weathering. At present, morphologic information at the boulder scale is underutilized as a recorder of environmental processes, partly because of the lack of a systematic quantitative parameter set for reporting and comparing data sets. We develop such a parameter set, incorporating a range of measures of boulder form and surface texture. We use standard shape metrics measured in the field and fractal and morphometric classification methods borrowed from landscape analysis and applied to laser-scanned molds. The parameter set was pilot tested on three populations of basalt boulders with distinct breakdown histories in the Channeled Scabland, Washington: (1) basalt outcrop talus; (2) flood-transported boulders recently excavated from a quarry; and (3) flood-transported boulders, extensively weathered in situ on the Ephrata Fan surface. Size and shape data were found to distinguish between flood-transported and untransported boulders. Size and edge angles (approximately 120 degrees) of flood-transported boulders suggest removal by preferential fracturing along preexisting columnar joints, and curvature data indicate rounding relative to outcrop boulders. Surface textural data show that boulders which have been exposed at the surface are significantly rougher than those buried by fan sediments. Past signatures diagnostic of flood transport still persist on surface boulders, despite ongoing overprinting by processes in the present breakdown environment through roughening and fracturing in situ. Further use of this quantitative boulder parameter set at other terrestrial and planetary sites will aid in cataloging and understanding morphologic signatures of environmental processes.

Ehlmann, Bethany L.↗
DOE OSTI2024

Earth System Reanalysis in Support of Climate Model Improvements

Recent climate model developments, established through increased model resolution, have led to substantial improvements in model simulations of the time-evolving, coupled Earth system and its subcomponents. However, regardless of resolution, climate models will always produce climate features and variability that differ from the real world and will be prone to biases. This is due to many remaining uncertainties, such as in parametric and structural model uncertainty, in the initial conditions prescribed, and in the prescribed (scenario) forcing which varies on decadal to centennial timescales. Further model improvements are expected to arise specifically from improved representation of physical processes realized through model-data fusion. This will create an unprecedented opportunity to better exploit a large array of Earth observations, from in situ measurements to weather radars and satellite observations, as the resolved scales of the models approach those of the observations. For this, climate DA will be the central tool to bring models and observations into consistency, by improving initial conditions, inferring uncertain model parameters and structure, and quantifying uncertainty. Generally, there will be advantages and complementarities of adjoint-based smoother approaches, ensemble-based filter approaches, or new ML-inspired approaches. Yet, the ever-increasing model resolution will present growing challenges arising from computational cost, calling for new ways of performing data assimilation and model optimization. Using the complementarity in a hybrid approach, blending tools and concepts from variational, ensemble and ML methods might be what is required in the future. In this context ML could be important to handle non-linear responses, and to better approximate non-Gaussian distributions.

54 ENVIRONMENTAL SCIENCES↗
NASA NTRS1990

An assessment of the conditions for critical velocity ionization at the weakly magnetized planets

It has been proposed that critical velocity ionization (CVI) may occur in the magnetosheaths of weakly magnetized planets where the solar wind flows through the planets' upper atmospheres. One can examine this possibility for Venus and Mars by using magnetosheath flow and exosphere models to determine whether the criteria for CVI are met. These criteria include Brenning's empirical condition on the cross-field flow velocity (it must not exceed the local magnetosonic velocity) and the 'Townsend condition' requiring that the integrated probability of impact ionization by a hot electron be greater than 1 along a streamline past the planet. Application of the Spreiter-Stahara gas dynamic flow model and the Nagy and coworkers' models for the exospheres lead to the conclusion that the conditions can be met in a limited region near Venus. However, evidence for CVI has not been identified in in-situ data. Since key details of the planet-solar wind interaction can be explained in terms of photoionization alone, other signatures of the process must be sought in the observations if the presence of CVI is to be positively inferred.

Luhmann, J. G.↗
NASA NTRS2000

The Interaction Between Dynamics and Chemistry of Ozone in the Set-Up Phase of the Northern Hemisphere Polar Vortex

Understanding stratospheric ozone loss to the point of accurately predicting ozone in the future requires correctly distinguishing chemical from transport-induced changes in ozone. For example, evaluating the impact of chlorine reduction in controlling stratospheric ozone loss requires estimating the amount of ozone lost in chemical reactions in the polar winter and spring. The Northern Hemisphere winter polar region is a particularly crucial and interesting area because it appears that the Northern vortex may currently be poised near the threshold of extreme ozone destruction such as that which now occurs annually in the Antarctic ozone "hole." In this presentation we explore the interaction of ozone transport and chemistry through the Northern late summer and fall seasons as the vortex circulation becomes established. This phase of the seasonal cycle determines the starting point for heterogeneous processes and chlorine-driven loss that take control in the winter vortex. Using a combination of profile data from POAM, HALOE, and in situ measurements, we show that relatively low ozone at high latitudes in the middle stratosphere is associated with vortex airmasses and that these ozone abundances evolve photochemically from characteristically higher values at the end of the summer. The zonal variance of ozone mixing ratio also increases greatly at this time consistent with increasing wave-driven transport. Comparison with a three-dimensional chemistry-transport model is used to generalize the findings from the limited set of observations and quantify the relative roles of transport and chemistry in determining the ozone mixing ratio distributions.

Kawa, S.R.↗
NASA NTRS1996

Spectroscopic Measurement of the Flows in an Arc-Jet Facility

To provide the proper test conditions for various applications, the characteristics of arcjet test facilities should be known. To determine the operational characteristics of an arcjet facility, emission spectroscopy measurements have been performed and analyzed in a previous study. As an extension of the study, radiation from the free stream and the shock layer of 15 cm diameter blunt-body test articles is measured under different test conditions in the NASA Ames 20 MW Arcjet Facility. The test gas is a mixture of argon and air or N2 and argon. To capture the spatially resolved emission spectra along the stagnation streamline of the blunt-body, a CCD camera (1024 x 256 array) with .275 m Czerny-Turner spectrograph is used. The optical system is calibrated in situ using tungsten and deuterium radiation sources. The emission measurements supplement the existing data base and will help provide better understanding of the equilibration processes in the shock layer region.

Park, C. S.↗
DOE OSTI2025

CryoDRGN-AI: neural ab initio reconstruction of challenging cryo-EM and cryo-ET datasets

Proteins and other biomolecules form dynamic macromolecular machines that are tightly orchestrated to move, bind, and perform chemistry. Cryo-electron microscopy (cryo-EM) and cryo-electron tomography (cryo-ET) can access the intrinsic heterogeneity of these complexes and are therefore key tools for understanding their function. However, 3D reconstruction of the collected imaging data presents a challenging computational problem, especially without any starting information, a setting termed ab initio reconstruction. Here, in this study, we introduce cryoDRGN-AI, a method leveraging an expressive neural representation and combining an exhaustive search strategy with gradient-based optimization to process challenging heterogeneous datasets. Using cryoDRGN-AI, we reveal new conformational states in large datasets, reconstruct previously unresolved motions from unfiltered datasets, and demonstrate ab initio reconstruction of biomolecular complexes from in situ data. With this expressive and scalable model for structure determination, we hope to unlock the full potential of cryo-EM and cryo-ET as a high-throughput tool for structural biology and discovery.

Levy, Axel [Stanford Univ., CA (United States); SL↗
NASA NTRS1999

Satellite Data Assimilation

Satellite altimetry provides the only routine observation of a dynamic variable of the global ocean. For instance, measurements from the TOPEX/POSEIDON altimeter have provided dramatic basin-wide images of the space-time evolution of sea level associated with the 1997-98 El Nino event. The nature of large-scale ocean circulation is being studied that underlies such sea level changes measured by satellite altimetry. To first approximation, properties of large-scale (order 1000 km and larger) sea level variability is latitudinally dependent. An analysis using a general circulation model shows that sea level changes are largely due to wind-driven baroclinic (depth dependent) circulation in the tropics (within 20 degrees of the equator), but are primarily due to the expansion and contraction of near surface water in temperate latitudes (between 20 deg. and 40 deg.) forced by seasonal heating and cooling. In contrast, wind-driven barotropic (depth independent) circulation dominates sea level variability in high latitudes (40 deg. and higher) characterized by periods that are as short as a few days. The presence of such inhomogeneity and the significance of high-frequency, large-scale sea level changes had not been fully recognized prior to this study, and are summarized in Fukumori et al. Numerical models provide theoretical relationships among properties that can be inverted using observations so as to estimate the entire state of the ocean, including properties that are otherwise difficult to measure remotely. The process is data assimilation. An approximate Kalman filter and smoother have been devised to assimilate three years of TOPEX/POSEIDON sea level data into a global ocean general circulation model. The figure below demonstrates the skill of the assimilation, and shows the altimeter assimilated estimate being in closer agreement than the simulation is with independent in situ measurements of subsur ace temperature and velocity, consistent with formal uncertainty estimates. Results from this study have been summarized and submitted for publication. The study demonstrates the feasibility of global ocean data assimilation and illustrates applications in monitoring and understanding of processes controlling the evolution of the ocean. Additional information is contained in the original.

Fukumori, Ichiro↗
NASA NTRS2010

Impact of Atmospheric Infrared Sounder (AIRS) Thermodynamic Profiles on Regional Precipitation Forecasting

In data sparse regions, remotely-sensed observations can be used to improve analyses and lead to better forecasts. One such source comes from the Atmospheric Infrared Sounder (AIRS), which together with the Advanced Microwave Sounding Unit (AMSU), provides temperature and moisture profiles in clear and cloudy regions with accuracy which approaches that of radiosondes. The purpose of this paper is to describe an approach to assimilate AIRS thermodynamic profile data into a regional configuration of the Advanced Research WRF (ARW) model using WRF-Var. Quality indicators are used to select only the highest quality temperature and moisture profiles for assimilation in clear and partly cloudy regions, and uncontaminated portions of retrievals above clouds in overcast regions. Separate error characteristics for land and water profiles are also used in the assimilation process. Assimilation results indicate that AIRS profiles produce an analysis closer to in situ observations than the background field. Forecasts from a 37-day case study period in the winter of 2007 show that AIRS profile data can lead to improvements in 6-h cumulative precipitation forecasts resulting from improved thermodynamic fields. Additionally, in a convective heavy rainfall event from February 2007, assimilation of AIRS profiles produces a more unstable boundary layer resulting in enhanced updrafts in the model. These updrafts produce a squall line and precipitation totals that more closely reflect ground-based observations than a no AIRS control forecast. The location of available high-quality AIRS profiles ahead of approaching storm systems is found to be of paramount importance to the amount of impact the observations will have on the resulting forecasts.

Chou, S.-H.↗
NASA NTRS1975

In situ spectroradiometric quantification of ERTS data

The author has identified the following significant results. Analyses of ERTS-1 photographic data were made to quantitatively relate ground reflectance measurements to photometric characteristics of the images. Digital image processing of photographic data resulted in a nomograph to correct for atmospheric effects over arid terrain. Optimum processing techniques to derive maximum geologic information from desert areas were established. Additive color techniques to provide quantitative measurements of surface water between different orbits were developed which were accepted as the standard flood mapping techniques using ERTS.

Yost, E. F.↗
DOE OSTI2026

Model Data Archive for Manuscript Titled "Evaluation of a Coupled Surface–Subsurface Hydrologic Model Using Dense Water‑Level Sensors in a Mixed Urban–Rural Watershed"

This archive provides scripts, input files, and datasets used for the implementation and evaluation of a fully coupled surface–subsurface hydrologic model in the Neches River Basin, southeast Texas. The study uses the Advanced Terrestrial Simulator (ATS) to simulate coupled surface–subsurface hydrologic processes over a mixed urban–rural watershed and evaluates model performance using a dense network of 136 in situ water-level sensors, nine U.S. Geological Survey (USGS) stream gauges, and SSEBop-derived evapotranspiration estimates during the period October 2014–June 2024. The workflow is implemented primarily in Python 3 using the Watershed Workflow package. The Jupyter notebooks can be executed using open-source software such as Anaconda JupyterLab or Visual Studio Code. Other data files include TXT, CSV, XML, SHP, TIF, NetCDF, HDF5, and ExodusII files, which can be processed using the provided Python scripts. ATS input files are provided in XML format and can be edited using any commonly used text editor. This archive contains: *Scripts and input files used to generate the ATS model setup, including watershed discretization, mesh generation, parameter mapping, and model configuration. *Jupyter notebooks used for preprocessing observational data, evaluating streamflow, water levels, and evapotranspiration, computing performance metrics, and generating the figures presented in the manuscript. *ATS simulation outputs and processed observational datasets, including OneRain and DD6 water-level sensors, USGS streamflow observations, GIS data, and supporting spatial datasets used throughout the study.

Dense water-level sensor network↗
NASA NTRS2012

Earth System Modeling and Field Experiments in the Arctic-Boreal Zone - Report from a NASA Workshop

Early climate modeling studies predicted that the Arctic Ocean and surrounding circumpolar land masses would heat up earlier and faster than other parts of the planet as a result of greenhouse gas-induced climate change, augmented by the sea-ice albedo feedback effect. These predictions have been largely borne out by observations over the last thirty years. However, despite constant improvement, global climate models have greater difficulty in reproducing the current climate in the Arctic than elsewhere and the scatter between projections from different climate models is much larger in the Arctic than for other regions. Biogeochemical cycle (BGC) models indicate that the warming in the Arctic-Boreal Zone (ABZ) could lead to widespread thawing of the permafrost, along with massive releases of CO2 and CH4, and large-scale changes in the vegetation cover in the ABZ. However, the uncertainties associated with these BGC model predictions are even larger than those associated with the physical climate system models used to describe climate change. These deficiencies in climate and BGC models reflect, at least in part, an incomplete understanding of the Arctic climate system and can be related to inadequate observational data or analyses of existing data. A workshop was held at NASA/GSFC, May 22-24 2012, to assess the predictive capability of the models, prioritize the critical science questions; and make recommendations regarding new field experiments needed to improve model subcomponents. This presentation will summarize the findings and recommendations of the workshop, including the need for aircraft and flux tower measurements and extension of existing in-situ measurements to improve process modeling of both the physical climate and biogeochemical cycle systems. Studies should be directly linked to remote sensing investigations with a view to scaling up the improved process models to the Earth System Model scale. Data assimilation and observing system simulation studies should be used to guide the deployment pattern and schedule for inversion studies as well. Synthesis and integration of previously funded Arctic-Boreal projects (e.g., ABLE, BOREAS, ICESCAPE, ICEBRIDGE, ARCTAS) should also be undertaken. Such an effort would include the integration of multiple remotely sensed products from the EOS satellites and other resources.

Sellers, Piers↗
NASA NTRS2014

SWIM: A Semi-Analytical Ocean Color Inversion Algorithm for Optically Shallow Waters

Ocean color remote sensing provides synoptic-scale, near-daily observations of marine inherent optical properties (IOPs). Whilst contemporary ocean color algorithms are known to perform well in deep oceanic waters, they have difficulty operating in optically clear, shallow marine environments where light reflected from the seafloor contributes to the water-leaving radiance. The effect of benthic reflectance in optically shallow waters is known to adversely affect algorithms developed for optically deep waters [1, 2]. Whilst adapted versions of optically deep ocean color algorithms have been applied to optically shallow regions with reasonable success [3], there is presently no approach that directly corrects for bottom reflectance using existing knowledge of bathymetry and benthic albedo.To address the issue of optically shallow waters, we have developed a semi-analytical ocean color inversion algorithm: the Shallow Water Inversion Model (SWIM). SWIM uses existing bathymetry and a derived benthic albedo map to correct for bottom reflectance using the semi-analytical model of Lee et al [4]. The algorithm was incorporated into the NASA Ocean Biology Processing Groups L2GEN program and tested in optically shallow waters of the Great Barrier Reef, Australia. In-lieu of readily available in situ matchup data, we present a comparison between SWIM and two contemporary ocean color algorithms, the Generalized Inherent Optical Property Algorithm (GIOP) and the Quasi-Analytical Algorithm (QAA).

QAA↗
DOE OSTI2021

X-composer: enabling cross-environments in-situ workflows between HPC and cloud

As large-scale scientific simulations and big data analyses become more popular, it is increasingly more expensive to store huge amounts of raw simulation results to perform post-analysis. To minimize the expensive data I/O, "in-situ" analysis is a promising approach, where data analysis applications analyze the simulation generated data on the fly without storing it first. However, it is challenging to organize, transform, and transport data at scales between two semantically different ecosystems due to the distinct software and hardware difference. To tackle these challenges, we design and implement the X-Composer framework. X-Composer connects cross-ecosystem applications to form an "in-situ" scientific workflow, and provides a unified approach and recipe for supporting such hybrid in-situ workflows on distributed heterogeneous resources. X-Composer reorganizes simulation data as continuous data streams and feeds them seamlessly into the Cloud-based stream processing services to minimize I/O overheads. For evaluation, we use X-Composer to set up and execute a cross-ecosystem workflow, which consists of a parallel Computational Fluid Dynamics simulation running on HPC, and a distributed Dynamic Mode Decomposition analysis application running on Cloud. Our experimental results show that X-Composer can seamlessly couple HPC and Big Data jobs in their own native environments, achieve good scalability, and provide high-fidelity analytics for ongoing simulations in real-time.

Wang, Dali↗
NASA NTRS2010

Impact of Atmospheric Infrared Sounder (AIRS) Thermodynamic Profiles on Regional Weather Forecasting

In data sparse regions, remotely-sensed observations can be used to improve analyses and lead to better forecasts. One such source comes from the Atmospheric Infrared Sounder (AIRS), which together with the Advanced Microwave Sounding Unit (AMSU), provides temperature and moisture profiles with accuracy comparable to that of radiosondes. The purpose of this paper is to describe a procedure to assimilate AIRS thermodynamic profile data into a regional configuration of the Advanced Research Weather Research and Forecasting (WRF-ARW) model using its three-dimension variational (3DVAR) analysis component (WRF-Var). Quality indicators are used to select only the highest quality temperature and moisture profiles for assimilation in both clear and partly cloudy regions. Separate error characteristics for land and water profiles are also used in the assimilation process. Assimilation results indicate that AIRS profiles produce an analysis closer to in situ observations than the background field. Forecasts from a 37-day case study period in the winter of 2007 show that AIRS profile data can lead to improvements in 6-h cumulative precipitation forecasts due to instability added in the forecast soundings by the AIRS profiles. Additionally, in a convective heavy rainfall event from February 2007, assimilation of AIRS profiles produces a more unstable boundary layer resulting in enhanced updrafts in the model. These updrafts produce a squall line and precipitation totals that more closely reflect ground-based observations than a no AIRS control forecast. The location of available high-quality AIRS profiles ahead of approaching storm systems is found to be of paramount importance to the amount of impact the observations will have on the resulting forecasts.

Chou, Shih-Hung↗
NASA NTRS2005

In-situ Resources In Space

This tutorial is a primer on the motivational and materials science basis for utilizing space resources to lower the cost and increase the safety and reliability of human systems beyond Earth's orbit. Past research in materials processing in orbit will be briefly reviewed to emphasize the challenges and advantages inherent in processing materials in space. Data on resource availability from human Lunar and robotic/sensor missions beyond the Moon will be overviewed for resource relevance to human exploration and development of space. Specific scenarios such as propellant production on the Moon and Mars, and lunar photovoltaic power production from in-situ materials will be discussed in relation to exploration and commercialization of space. A conclusion will cover some of the visionary proposals for the use of space resources to extend human society and prosperity beyond Earth.

Curreri, Peter A.↗
DOE OSTI2026

Soil Water Retention and Hydraulic Conductivity Data and Model at Pump House in East River Watershed, Colorado 2019-2024

This data package includes soil water retention and hydraulic conductivity data and model fitting results from measurements of ex-situ soil samples and in-situ soil sensors near Pump House at Mount Crested Butte in the East River Watershed. Soil water retention curves (SWRC) characterize soil water content as a function of soil water potential. SWRC depends on soil texture and pore structure and can be used to describe the constraints on biogeochemical processes in terms of soil water availability. In this data package, the sample identification follows the format ER-X-Y, where ER refers to East River, X is the location identifier, and Y is the depth identifier at the same X (shallow Y=1). Specifically, ER-PHS, ER-LMC, ER-LMF, and ER-SMN are associated with ecohydrology sites under the East-Taylor Watershed Community Observatory Sites directory, and ER-RBTn (upslope n=1) are sampling transects during the 2019 Rootball Campaign. The sample and location information can be found in metadata.csv. Sampling and Measurements Each sample falls into one of the three sampling methods – (1) intact cores, (2) repacked samples, or (3) soil sensors – and one of the two measurement methods – (a) laboratory or (b) in-situ. Both intact cores and repacked samples were measured using the laboratory methods, which include measurements of soil water potential (HYPROP & WP4C, METER), saturated (KSAT, METER) and unsaturated hydraulic conductivity (HYPROP). The in-situ method uses a pair of co-located soil sensors to measure volumetric water content (TEROS12, METER) and soil water potential (TEROS21, METER), and the hydraulic conductivity was not measured. In comparison, the laboratory methods progress from full saturation to dry conditions, and the in-situ method includes both dry-to-wet and wet-to-dry cycles. The sampling and measurement methods for each sample can be found in metadata.csv, and more information about the measurements is detailed in the Methods section below. Models Retention and hydraulic conductivity data were fitted with four van-Genuchten-type models (specified by “model_name” column in the files): (1) traditional constrained van Genuchten model (“vG_constrained”), (2) traditional unconstrained van Genuchten model (“vG_unconstrained”), (3) PDI-variant of the constrained van Genuchten model (“vG_constrained_PDI”), and (4) PDI-variant of the unconstrained van Genuchten model (“vG_unconstrained_PDI”). The difference between the constrained (1: n) and the unconstrained (2: n, m) van Genuchten models is the number of pore-size distribution parameters in the model equations, giving the unconstrained model more degrees of freedom when fitting the data. Between the traditional and the PDI-variant models, model fitting differs the most at the dry end of the measurements. The traditional models allow infinite suction at the residual water content (water content does not drop below residual water content), and the PDI-variant models enforce a soil water potential value of pF=6.8 (~ -630 MPa) at oven-dryness (water content reaches 0). The inclusion of the van-Genuchten-type models is due to their common application. If other retention models are required, users can access the data in data.csv for further data fitting. More information about the models can be found in the Methods section below. Fitting Tasks The model fitting can be categorized into three levels of tasks (specified by “fitting_task” column in the files). Level 1 (“fit_retention”) only includes retention data fitting (the only level available for the in-situ method). Level 2 (“fit_retention_conductivity”) includes both retention and hydraulic conductivity data fitting, and the saturated hydraulic conductivity (Ks, a parameter of the hydraulic conductivity functions) is fixed by the measurements from KSAT. Level 3 (“fit_retention_conductivity_Ks”) also includes both retention and hydraulic conductivity data fitting, but Ks is a fitted parameter without the constraints from KSAT measurements. Among the same retention models (e.g. vG_constrained models of the same sample), level 1 should produce the best retention data fitting. Level 2 should have the highest misfit of the retention and hydraulic conductivity data, because the retention and hydraulic conductivity functions share common model parameters, and the unsaturated hydraulic conductivity (HYPROP) data fitting is subject to Ks measured independently by KSAT. Level 3 should have mid-level misfits of the retention and hydraulic conductivity data. While level 3 fits the hydraulic conductivity data better than level 2, the fitted Ks value might be unreasonable due to the lack of constraints at the wet end of the measurements. General recommendation when using this data package: (1) Choice of sampling methods: Intact cores and in-situ soil sensors could be prioritized because these sampling methods are less destructive. While the repacked samples were packed to the target bulk density (estimated post-sampling, when sample volume was known), these samples had altered pore structures. Nevertheless, intact cores might suffer from sample gaps that would lead to overestimation of Ks (sample gaps can be inferred from the “soil_sample_volume” column in metadata.csv when the value is < 249). In-situ method also has higher uncertainty in characterizing the wet end of the SWRC because of sensor limitations and the difficulty in reaching full saturation under natural conditions. (2) Choice of fitting tasks: When only retention data is needed, level 1 (“fit_retention”) should be prioritized. When both retention and hydraulic conductivity data are needed, level 2 (“fit_retention_conductivity”) could be prioritized. (3) Choice of models: This could depend on what the downstream models call for. If no specific model is required, model misfit could be used as a ranking criterion. Model misfit values in terms of RMSE can be found in model_parameters.csv. The following files are included in this data package: (1) metadata.csv – This file includes the general information of each sample, including location (description, geocoordinates, elevation), sampling and measurements details (method, depth, time or period, volume, instruments), and soil physical properties (bulk density, saturated hydraulic conductivity, only applicable to physical soil samples). (2) data.csv – This file includes soil water potential, volumetric water content, and unsaturated hydraulic conductivity data of each sample. Column “instrument” specifies the instrument (HYPROP, WP4C, or TEROS) used to perform the measurements. (3) model_fit.csv – This file includes soil water potential, volumetric water content, and unsaturated hydraulic conductivity fitted from the four models and three fitting tasks. Column “model_name” specifies the retention model used, and “fitting_task” specifies the level of data fitting. Missing values indicate that the variable does not apply to that fitting task. (4) model_parameters.csv – This file includes the fitted model parameters, model misfits, and conventional water content thresholds (field capacity and wilting point) from the four models and three fitting tasks. Column “model_name” specifies the retention model used, and “fitting_task” specifies the level of data fitting. Missing values indicate that the parameter does not apply to that model and/or that fitting task. (5) data_Ks.csv – This file includes the saturated hydraulic conductivity measurements from KSAT. (6) /figure/*.png – This folder includes three quick visualizations of the data, retention model fitting results and misfits, and hydraulic conductivity model fitting results, misfits, and parameters. The model fitting results are separated by samples and fitting tasks and colored by models. Zoom-in required. (7) /hyprop/*.bdhx – This folder includes proprietary hyprop files that require the free Labros SoilView-Analysis (METER) to open. Users can explore data fitting using other retention models (i.e. Brooks-Corey, Fredlund-Xing, Kosugi, bimodal models). Be aware that Ks value is pre-entered under “Fitting tab, Conductivity functions parameters” for level 2 fitting. If the value is lost, please refer to metadata.csv under “Ks” column. (8) Six file-level metadata that summarize file, header, column, and variable information of all 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.

EARTH SCIENCE > LAND SURFACE > SOILS↗
DOE OSTI2020

Analytical and Computational Advances, Opportunities, and Challenges in Marine Organic Biogeochemistry in an Era of “Omics”

Advances in sampling tools, analytical methods, and data handling capabilities have been fundamental to the growth of marine organic biogeochemistry over the past four decades. There has always been a strong feedback between analytical advances and scientific advances. However, whereas advances in analytical technology were often the driving force that made possible progress in elucidating the sources and fate of organic matter in the ocean in the first decades of marine organic biogeochemistry, today process-based scientific questions should drive analytical developments. Several paradigm shifts and challenges for the future are related to the intersection between analytical progress and scientific evolution. Untargeted “molecular headhunting” for its own sake is now being subsumed into process-driven targeted investigations that ask new questions and thus require new analytical capabilities. However, there are still major gaps in characterizing the chemical composition and biochemical behavior of macromolecules, as well as in generating reference standards for relevant types of organic matter. Field-based measurements are now routinely complemented by controlled laboratory experiments and in situ rate measurements of key biogeochemical processes. And finally, the multidisciplinary investigations that are becoming more common generate large and diverse datasets, requiring innovative computational tools to integrate often disparate data sets, including better global coverage and mapping. Here, we compile examples of developments in analytical methods that have enabled transformative scientific advances since 2004, and we project some challenges and opportunities in the near future. We believe that addressing these challenges and capitalizing on these opportunities will ensure continued progress in understanding the cycling of organic carbon in the ocean.

59 BASIC BIOLOGICAL SCIENCES↗