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Search indexed NASA NTRS and DOE OSTI research on propulsion, heat transfer, battery materials and energy systems. Follow report and document links to the original sources.

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At least 361 records · Page 20
All sourcesNASA NTRSDOE OSTI
NASA NTRS2005

Constraining Oceanic Sources and Sinks of CO2 by Inverse Modeling: A First Step Toward Assimilation of In Situ and Remote Data

The primary goal of this collaborative project, lead by Nicholas Gruber at UCLA, is to better quantify the air-sea fluxes of pre-industrial and anthropogenic carbon dioxide CO2 for the global ocean with a newly developed inverse method. The method involves using ocean general circulation models (OGCMs) to characterize the subsurface distribution of tracers injected for different regions of the ocean surface. By linearly combining a series of these basis (or Greens) functions, one should be able to recreate any arbitrary ocean tracer field. In our case, we are using the global database of ocean dissolved inorganic carbon (DIC) from the WOCE/JGOFS global CO2 survey from the 1990s. The observed DIC field has been partitioned into pre-industrial and anthropogenic components using the empirical C* technique. We then solve for an optimal combination of the regional basis functions that best match the two sets observations in a least-squares sense with singular value decomposition. This in turn provides solutions for the regional air-sea CO2 fluxes (pre-industrial and anthropogenic) that are independent of more traditional estimates derived from surface water disequilibria in the partial pressure of CO2 and wind speed gas exchange parameterizations. We are apply the method to a suite of nine different OGCMs to test the robustness of the derived surface fluxes fields to differences in ocean circulation. Together with a collegue Keith Lindsay at NCAR, S. Doney's role in this project was to create the appropriate steady-state and temporally evolving basis functions from the NCAR CSM-1 ocean circulation model. Because of a slow start across the project in defining a common set of experimental protocols, we requested and were given a one year, no cost extension. Both the steady-state and temporally evolving basis functions were delivered to the UCLA group for further analysis. Additional information is included in the original extended abstract.

Doney, Scott↗
NASA NTRS2009

Measurement of Satellite Impact Test Fragments for Modeling Orbital Debris

There are over 13,000 pieces of catalogued objects 10cm and larger in orbit around Earth [ODQN, January 2009, p12]. More than 6000 of these objects are fragments from explosions and collisions. As the earth-orbiting object count increases, debris-generating collisions in the future become a statistical inevitability. To aid in understanding this collision risk, the NASA Orbital Debris Program Office has developed computer models that calculate quantity and orbits of debris both currently in orbit and in future epochs. In order to create a reasonable computer model of the orbital debris environment, it is important to understand the mechanics of creation of debris as a result of a collision. The measurement of the physical characteristics of debris resulting from ground-based, hypervelocity impact testing aids in understanding the sizes and shapes of debris produced from potential impacts in orbit. To advance the accuracy of fragment shape/size determination, the NASA Orbital Debris Program Office recently implemented a computerized measurement system. The goal of this system is to improve knowledge and understanding of the relation between commonly used dimensions and overall shape. The technique developed involves scanning a single fragment with a hand-held laser device, measuring its size properties using a sophisticated software tool, and creating a three-dimensional computer model to demonstrate how the object might appear in orbit. This information is used to aid optical techniques in shape determination. This more automated and repeatable method provides higher accuracy in the size and shape determination of debris.

Hill, Nicole M.↗
NASA NTRSDate not supplied

TPSAS-NF1676L-16833-DND

Semantic Infrastructure is central to realizing the first goal of the ASDC's Strategic Plan: expanding the ASDC's customer base by improving access to ASDC data. ASDC data comprises a widely heterogeneous set of complex products which presents two significant challenges in data access: Helping customers discover, among many available options, the most suitable data products for their purpose; and Guiding customers to easily and appropriately use products. Data products differ significantly in terms of how the data was collected and processed, even with similar subject matter. Understanding differences is critical to using data effectively. To reach a broader customer range, the ASDC must provide prospective users with enough information to quickly and meaningfully compare and evaluate data products. Data formats and structures also differ among products. Applications displaying and analyzing data need access to federated and semantically disambiguated data. Semantic technologies offer functionality for addressing this issue. Ontologies can provide robust, stable domain models serving as common schema for discovering, evaluating, comparing, and integrating data from disparate products. Reasoning engines and triple stores can leverage ontologies to support intelligent search applications allowing users to discover, query, retrieve, and easily reformat data from a broad spectrum of sources.

Beth Huffer↗
NASA NTRS2020

Data Science for Weather Impacts on Crop Yield

Private businesses in sectors, such as food, energy, and retail, as well as public sector and federal agencies are interested in the predictive understanding of weather impacts on crop yield, which is an important aspect of food security. Scientific literature has mainly examined how crop yield is impacted by growing season-averaged weather indices. Although a few studies did consider weather extremes in their analysis, their scope was either restricted to measuring their conditional relationship with yield or the extreme event types considered were limited. Selection of regression models, whether the more commonly used linear approaches or nonlinear methods, have not been appropriately justified in this context. Here, we develop data-driven methods to examine two inter-related hypotheses for improved scientific understanding and enhanced predictive modeling. The first hypothesis, that extreme weather indices have a statistically significant information content in them is found to be valid based on linear and nonlinear methods for pairwise dependence. The second hypothesis, examines the value addition of nonlinear regression methods, and suggests that linear approaches may not alone be adequate. The results of this study can inform scientific understanding, generation and relevance of indices and end-to-end risk assessment systems in the context of climate impacts on crop yield. An immediate application may be in the context of NASA Earth Exchange (NEX) which facilitates the generation and dissemination of impacts relevant weather data and indices using a multitude of satellite-derived data sets and model outputs.

Data mining, food security, weather impacts↗
NASA NTRS2022

Vertical Structure in Phytoplankton Growth and Productivity Inferred From Biogeochemical-Argo Floats and the Carbon-Based Productivity Model

Estimates of marine net primary production (NPP) commonly rely on limited in situ 14C incubations or satellite-based algorithms mainly constrained to the surface ocean. Here we combine data from biogeochemical Argo floats with a carbon-based productivity model (CbPM) to compute vertically-resolved estimates of NPP. Inferred NPP profiles derived by informing the CbPM with float-based, depth-resolved, bio-optical data are able to qualitatively reproduce the vertical structure in NPP inferred from in situ 14C incubations at various ocean regions. At station ALOHA, float-based estimates agree within uncertainty with productivity observations at depth, but underestimate surface NPP. We test the ability of the CbPM to infer the depth-resolved structure in NPP from bio-optical properties in the mixed layer, in similar fashion as how remote sensing algorithms of ocean productivity operate. In Southern Ocean waters, the depth-reconstructing implementation of the CbPM overestimates phytoplankton division rates and Chl:C below the mixed layer, resulting in artificially high subsurface NPP when compared with the fully float-informed implementation of the model. The CbPM subsurface extrapolation of phytoplankton Chl, Chl:C division rates, and NPP improves by accounting for deep nutrient (iron) stress impacts on photoacclimation in the Southern Ocean. This improvement is also observed in vertically- integrated NPP, where the mean bias between model implementations in depth-integrated productivity south of 30◦S is reduced by 62 % when account for deep iron limitation. Our results demonstrate that profiling data from biogeochemical Argo floats can serve to inform regional adjustments that lead to the improvement of marine productivity algorithms.

NPP↗
NASA NTRSDate not supplied

Simplifying Analysis of Hierarchical HDF5 and NetCDF4 Files with Xarray-Datatree

NASA’s Earth Observing System Data and Information System (EOSDIS) contains thousands of Earth science datasets from satellites, models, and field campaigns. EOSDIS data are stored in formats that are well supported by the Earth Science community. These formats include the Hierarchical Data Format (HDF), with derivative flavors such as HDF-5 and the Network Common Data Format (NetCDF-4). The HDF specification allows for a directory-like hierarchy within a single file, known as "groups". Observational data and associated metadata within a single file can be distributed amongst multiple internal groups, which can also be nested to multiple levels. Working with datasets that have a group hierarchical structure can be difficult because of the nested structure of groups. Widely used packages, such as xarray, have data models that do not accommodate the hierarchical structure within HDF files, requiring users to traverse the file and open different HDF groups as separate, unrelated objects. Xarray-datatree is a Python package developed to solve the difficulty of traversing HDFs with a hierarchical group structure by creating a tree-like hierarchical data structure in xarray. The tree-like structure allows each group to be accessed once a DataTree object is instantiated. The migration of xarray-datatree into the xarray core library will reduce barriers to accessing Earth science data by eliminating the need to understand and traverse the specific hierarchy of a grouped HDF file.

Eni Awowale↗
DOE OSTI2021

Guided Resilience Self Assessment Application

Reliable electricity access is vital for everything from hospitals to national security. When grid disturbances occur, it is crucial to minimize the amount of time it takes to recover. Grid resiliency considers both the preparation for and recovery from high-impact low-frequency disturbances (HILF) such as weather events and cyber attacks. The Department of Energy (DOE) Wind Energy Technologies Office (WETO) funds the multi-laboratory Microgrids, Infrastructure Resilience, and Advanced Control Launchpad (MIRACL) project to investigate technologies to support and grow distributed wind. Researchers at Idaho National Laboratory (INL) contribute to resilience and cybersecurity efforts for the project, and have produced a resilience framework to evaluate system resilience based on individual system specifications. In order to make this framework easy for anyone to apply, I have coded a web application that allows users to input their power system qualities, goals, and perceived risks and then receive suggestions on how to improve their grid resiliency. The web application follows the seven steps in the planning stage of the framework process, allowing the user to input information about their grid and select from common goals, metrics, and hazards, as well as add their own. The application currently provides information about how to complete each step, requiring minimal prior knowledge of the framework. Future work for this application will include allowing the user to submit line drawings of their system and incorporate modeling tools so that the hazard simulations of applying the framework is completed for the user.

97 MATHEMATICS AND COMPUTING↗
NASA NTRS2014

The Importance of Data Visualization: Incorporating Storytelling into the Scientific Presentation

From its inception in 2000, one of the primary tasks of the Biomedical Data Reduction Analysis (BDRA) group has been translation of large amounts of data into information that is relevant to the audience receiving it. BDRA helps translate data into an integrated model that supports both operational and research activities. This data integrated model and subsequent visual data presentations have contributed to BDRA's success in delivering the message (i.e., the story) that its customers have needed to communicate. This success has led to additional collaborations among groups that had previously not felt they had much in common until they worked together to develop solutions in an integrated fashion. As more emphasis is placed on working with "big data" and on showing how NASA's efforts contribute to the greater good of the American people and of the world, it becomes imperative to visualize the story of our data to communicate the greater message we need to share. METHODS To create and expand its data integrated model, BDRA has incorporated data from many different collaborating partner labs and other sources. Data are compiled from the repositories of the Lifetime Surveillance of Astronaut Health and the Life Sciences Data Archive, and from the individual laboratories at Johnson Space Center that support collection of data from medical testing, environmental monitoring, and countermeasures, as designated in the Medical Requirements Integration Documents. Ongoing communication with the participating collaborators is maintained to ensure that the message and story of the data are retained as data are translated into information and visual data presentations are delivered in different venues and to different audiences. RESULTS We will describe the importance of storytelling through an integrated model and of subsequent data visualizations in today's scientific presentations and discuss the collaborative methods used. We will illustrate the discussion with examples of graphs from BDRA's past work supporting operations and/or research efforts.

Babiak-Vazquez, A.↗
DOE OSTI2021

A new era of observationally-infused E3SM: GANs for unifying imagery archives

This paper presents an idea to develop a “Rosetta Stone” for unifying observations from various satellite or remote sensors into a common format that would vastly advance our ability to exploit existing datasets for improving predictability within Earth System Models (ESMs). While the applications of such a unified archive are broad, we believe it will be a critical step toward ushering in a new generation of ESMs that are richly informed, guided by, and validated by extensive observational data. With the vast quantity of both remotely-sensed and in-situ data streams available and coming online, new approaches are needed that can harmonize and thus fully exploit these expensive datasets. While we present the broader idea, we point to examples of applications that impact the water cycle and its representation in ESMs.

58 GEOSCIENCES↗
NASA NTRS1980

Numerical trials of HISSE

The mathematical description and implementation of the statistical estimation procedure known as the Houston integrated spatial/spectral estimator (HISSE) is discussed. HISSE is based on a normal mixture model and is designed to take advantage of spectral and spatial information of LANDSAT data pixels, utilizing the initial classification and clustering information provided by the AMOEBA algorithm. The HISSE calculates parametric estimates of class proportions which reduce the error inherent in estimates derived from typical classify and count procedures common to nonparametric clustering algorithms. It also singles out spatial groupings of pixels which are most suitable for labeling classes. These calculations are designed to aid the analyst/interpreter in labeling patches with a crop class label. Finally, HISSE's initial performance on an actual LANDSAT agricultural ground truth data set is reported.

Peters, C.↗
NASA NTRS1994

Constraints on Neural Mechanisms Underlying the Spatial Integration of Speed Information

We measured human ability to integrate speed information presented simultaneously at multiple locations in the visual field. Observers did a two-interval forced-choice speed discrimination task with n grating patches in each interval at 4' eccentricity from fixation. In the first (integration) paradigm, all gratings in each interval moved at the same speed and observers were asked to pick the interval containing the faster gratings. Speed discrimination improved as the number of gratings in each interval increased. The observed decrease in threshold is not due simply to an increase in the effective area because performance with a single grating two, four, or six times the area of the original grating showed no such improvement. Furthermore, the improvement with n was still observed even when the speeds of the individual gratings in each interval were independent samples from a Gaussian distribution and the grating directions were balanced (i.e. equal numbers of gratings moved to the left and right). These results indicate that the neural mechanisms responsible for the integration of speed information act as if each patch provides an independent sample of speed, independent of grating direction. The results are not consistent with simple summation across space by a directionally selective mechanism with a large receptive field. In the second (search) paradigm, only one of the gratings in an interval moved faster and observers were asked to pick this interval. In this case, thresholds increased with the number of distractor gratings. The decrease in performance with increased n is common in search tasks and is often attributed to a bottleneck in the information that observers can process simultaneously. However, the results in the integration paradigm show that subjects indeed have access to and can use additional information with increasing n, at least up to 4 patches. Finally, simple detection models predict the trends in both the search and integration paradigms without invoking an input bottleneck.

Verghese, Preeti↗
NASA NTRS1994

Constraints on Neural Mechanisms Underlying the Spatial Integration of Speed Information

We measured human ability to integrate speed information presented simultaneously at multiple locations in the visual field. Observers did a two-interval forced-choice speed discrimination task with n grating patches in each interval at 4deg eccentricity from fixation. In the first (integration) paradigm, all gratings in each interval moved at the same speed and observers were asked to pick the interval containing the faster gratings. Speed discrimination improved as the number of gratings in each interval increased. The observed decrease in threshold is not due simply to an increase in the effective area because performance with a single grating two, four, or six times the area of the original grating showed no such improvement. Furthermore, the improvement with n was still observed even when the speeds of the individual gratings in each interval were independent samples from a Gaussian distribution and the grating directions were balanced (i.e. equal numbers of gratings moved to the left and right). These results indicate that the neural mechanisms responsible for the integration of speed information act as if each patch provides an independent sample of speed, independent of grating direction. The results are not consistent with simple summation across space by a directionally selective mechanism with a large receptive field. in the second (search) paradigm, only one of the gratings in an interval moved faster and observers were asked to pick this interval. In this case, thresholds increased with the number of distractor gratings. The decrease in performance with increased n is common in search tasks and is often attributed to a bottleneck in the information that observers can process simultaneously. However, the results in the integration paradigm show that subjects indeed have access to and can use additional information with increasing n, at least up to 4 patches. Finally, simple detection models predict the trends in both the search and integration paradigms without invoking an input bottleneck.

Verghese, Preeti↗
NASA NTRS2018

Dynamic Adjustment of Simulation Parameters for Efficient Vehicle Prognostics

Model-based diagnostics and prognostics rely on state estimation and uncertainty management algorithms to produce useful information for system operators and maintainers. This information enables more informed operational decisions, condition-based maintenance, and overall mission safety assurance. Typically, uncertainty is associated with vehicle state-of-health estimation and prediction results because of modeling errors, internal or external sources of noise, and sensor inaccuracy. Probabilistic uncertainty management methods including Sequential Monte Carlo simulation are commonly used to reason about state-of-health estimates and predictions in the presence of these sources of uncertainty. However, such algorithms can be computationally expensive as they require a very large number of samples to obtain a sufficiently accurate quantification of the end of life probability distribution. As a result, highly mobile autonomous systems that leverage the prognostic results for mission-level replanning are often constrained in their processing capability because of these computationally expensive simulation approaches. Therefore, in this paper, we investigate algorithmic methods for dynamically adjusting simulation time step as well as number of samples to achieve highly efficient prognostic results while maintaining results accuracy. Results obtained from simulated flight experiments of an electric unmanned aerial vehicle are presented to verify the efficacy of such algorithms.

Prognostics↗
DOE OSTI2020

ChIMES: A Machine-Learned Interatomic Model Targeting Improved Description of Condensed Phase Chemistry in Energetic Materials

In this report we detail completion of a Physics and Engineering Model Level Two Milestone targeting improved reactive interatomic potentials (IAPs) for energetic materials (EM) through machine learning. The specific goals of this milestone were to develop, validate, and document a new reactive molecular dynamics method for EM, based on machine learning by (1) generating databases of first-principles-derived forces, stresses, and energies for HN3 and 3,4-bis(3-nitrofurazan- 4-yl)furoxan (DNTF) (2) generate atomistic force fields from these databases via ML, and (3) benchmark model performance against first principles calculations. These goals were achieved by (1) further developing a machine learned reactive IAP and generation approach (i.e. the Chebyshev Interaction Model for Efficient Simulation or “ChIMES”), for which resulting IAPs can approach the predictive power of quantum-mechanical approaches at a fraction of the computational expense, and (2) applying the ChIMES framework to develop models for HN3 and DNTF. We find that for simple energetic materials like HN3, high accuracy ChIMES models can be obtained through application of a fitting approach that does not use active machine learning. We demonstrate the suitability of ChIMES models for simulations involving EM by using the HN3 model in multiscale shock technique simulations to predict the HN3 Chapman-Jouguet detonation state and investigate chemical evolution out to 1 ns following shock compression. This model is then used in larger direct shock (DS) simulations for a preliminary investigation of how bubbles (i.e. voids) influence material response under shock compression. We find that more complex EM (i.e. DNTF) necessitate a more sophisticated fitting approach, and develop a new active learning method and python tool to meet this challenge. We demonstrate that this fitting approach yields ChIMES models that out-perform commonly used standard reactive IAPs as well as semi-empirical quantum methods, and discuss the systematic improvability of these actively learned ChIMES models. We also describe challenges related to model development for EM such as DNTF, for which few experimental or previous simulation data are available (e.g. which could otherwise inform generation of training data). To overcome this issue, we establish a semi-empirical quantum ChIMES capability which can be used to efficiently map out relevant thermodynamic and configurational space, and generate ChIMES-IAP training data in a multiscale manner. We also show that these semi-empirical quantum ChIMES models can be used to generate predictions for the shock Hugoniot (the Hugoniot is the locus of thermodynamic states found in a shocked material) equation of state, investigate related thermochemistry, and explore carbon condensation following shock compression. This work represents a substantial advance in our atomistic modeling capability for EM that will provide much needed information on the chemistry of detonation for continued development of continuum models based on the Cheetah thermochemical code.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2024

A Reduced-form Cost Model for Prefeasibility Analysis of Hydropower at Non-Powered Dams

This study presents a reduced-form model to support a better understanding of the capacity potential and drivers of costs for hydropower development at U.S. non-powered dams (NPD), which are existing dams that are not currently used for hydropower. With information on nineteen reference sites, a set of reduced-form design and cost equations were estimated to enable rapid assessments of aggregate costs and their components for a large number of NPD sites. The model was then applied to 36,000+ potential U.S. NPD sites using the limited data commonly available. Although the cost estimates span a wide range, there exists a significant amount of U.S. NPD hydropower capacity potential, which are considered cost-competitive in the current market using baseline technologies.

13 HYDRO ENERGY↗
DOE OSTI2024

High-Resolution Frequency-Domain Spectroscopic and Modeling Studies of Photosystem I (PSI), PSI Mutants and PSI Supercomplexes

Photosystem I (PSI) is one of the two main pigment–protein complexes where the primary steps of oxygenic photosynthesis take place. This review describes low-temperature frequency-domain experiments (absorption, emission, circular dichroism, resonant and non-resonant hole-burned spectra) and modeling efforts reported for PSI in recent years. In particular, we focus on the spectral hole-burning studies, which are not as common in photosynthesis research as the time-domain spectroscopies. Experimental and modeling data obtained for trimeric cyanobacterial Photosystem I (PSI 3 ), PSI 3 mutants, and PSI 3 –IsiA 18 supercomplexes are analyzed to provide a more comprehensive understanding of their excitonic structure and excitation energy transfer (EET) processes. Detailed information on the excitonic structure of photosynthetic complexes is essential to determine the structure–function relationship. We will focus on the so-called “red antenna states” of cyanobacterial PSI, as these states play an important role in photochemical processes and EET pathways. The high-resolution data and modeling studies presented here provide additional information on the energetics of the lowest energy states and their chlorophyll (Chl) compositions, as well as the EET pathways and how they are altered by mutations. We present evidence that the low-energy traps observed in PSI are excitonically coupled states with significant charge-transfer (CT) character. The analysis presented for various optical spectra of PSI 3 and PSI 3 -IsiA 18 supercomplexes allowed us to make inferences about EET from the IsiA 18 ring to the PSI 3 core and demonstrate that the number of entry points varies between sample preparations studied by different groups. In our most recent samples, there most likely are three entry points for EET from the IsiA 18 ring per the PSI core monomer, with two of these entry points likely being located next to each other. Therefore, there are nine entry points from the IsiA 18 ring to the PSI 3 trimer. We anticipate that the data discussed below will stimulate further research in this area, providing even more insight into the structure-based models of these important cyanobacterial photosystems.

59 BASIC BIOLOGICAL SCIENCES↗
DOE OSTI2025

Post-hoc reweighting of hadron production in the Lund string model

We present a method for reweighting flavor selection in the Lund string fragmentation model. This is the process of calculating and applying event weights enabling fast and exact variation of hadronization parameters on pre-generated event samples. The procedure is post hoc, requiring only a small amount of additional information stored per event, and allowing for efficient estimation of hadronization uncertainties without repeated simulation. Weight expressions are derived from the hadronization algorithm itself, and validated against direct simulation for a wide range of observables and parameter shifts. The hadronization algorithm can be viewed as a hierarchical Markov process with stochastic rejections, a structure common to many complex simulations outside of high-energy physics. This perspective makes the method modular, extensible, and potentially transferable to other domains. We demonstrate the approach in Pythia, including both coverage considerations and timing benefits. For the purpose of this paper, our goal is to develop and demonstrate the the formalism, and we therefore exclude several model variations for baryon production (popcorn model, junction production) needed for proton collisions. These will be the topic of a future paper.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2024

Toward a Machine Learning Approach to Interpreting X-ray Spectra of Trace Impurities by Converting XANES to EXAFS

The fact that the photoabsorption spectrum of a material contains information about the atomic structure, commonly understood in terms of multiple scattering theory, is the basis of the popular extended X-ray absorption spectroscopy (EXAFS) technique. How much of the same structural information is present in other complementary spectroscopic signals is not obvious. Here we use a machine learning approach to demonstrate that within theoretical models that accurately predict the EXAFS signal, the extended near-edge region does indeed contain the EXAFS-accessible structural information. We do this by exhibiting deep operator neural networks (DeepONets) that have learned the relationship between the extended and near edge portions of the X-ray absorption spectrum to predict the former from the latter. We find that we can accurately predict the EXAFS spectrum between 6 and 14 Å –1 from the first 6 Å –1 (≈100 eV) of the absorption spectrum of Cu 2 + substitutional defects in the Fe 3+ mineral hematite (α-Fe 2 O 3 ). This surprising finding implies that theoretical analyses of X-ray absorption spectra could be implemented that extract the same conclusions as high-quality EXAFS studies from spectra collected over a much smaller range of photon energies. This relaxes a host of experimental limitations related to the X-ray source and measurement sample, including collection time, minimum dopant concentration, source brilliance, and energy range. We describe the theoretical data sets and DeepONet construction and show that the resulting DeepONets produce EXAFS that recovers linear combination fits to experimental data with accuracy approaching the original ab initio calculations. We discuss the implications of our findings for minor constituent characterization and for understanding the information content of spectroscopic data more broadly, including how this approach might be applied to measured experimental spectra. In conclusion, to encourage similar efforts, the simulated X-ray spectra, machine learning, and fitting code are publicly available.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗