Search NASA⌕ Search

SEARCH · Search NASA

Results for “data gaps”

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.

Quote a phrase for an exact phrase match. Source license links do not imply unrestricted reuse.

At least 37 records · Page 2
All sourcesNASA NTRSDOE OSTI
DOE OSTI2022

A Comparison of Time-Series Gap-Filling Methods to Impute Solar Radiation Data: Preprint

Complete solar resource data sets play a critical role at every stage of solar energy projects; however, measured or modeled solar resource data come with significant uncertainties and usually suffer from several issues, including, but not limited to, data gaps and data quality issues. To mitigate these issues, an appropriate data imputation method should be implemented to build a complete and reliable temporal (and spatial) database. Motivated by this, in this study, we extensively compare the performance of eight different gap-filling methods by creating random and artificial data gaps in (i) hourly irradiance data for 1 year using a few locations of the National Solar Radiation Database (NSRDB) and (ii) 1-minute ground measurement data sets from the Surface Radiation Budget Network (SURFRAD) and the National Renewable Energy Laboratory (NREL) stations.

clearness index↗
DOE OSTI2021

Evaluation of Time-Series Gap-Filling Methods for Solar Irradiance Applications

A complete solar resource data set is essential for any stage of a solar energy project - from feasibility studies to daily operations. But measured or modeled solar resource data are prone to data gaps and data quality issues. To mitigate these issues, a data imputation process should be implemented to obtain a complete and reliable temporal and spatial data series. This study focused on imputing temporal scales by applying random and artificial data gaps and then implementing eight imputation methods, including the Kalman filtering and smoothing and stine interpolations. These methods were implemented on 1-minute to half hourly irradiance data for 1 year using a few locations from the National Solar Radiation Database (NSRDB) and ground measurement data set. The results demonstrated that some of the simpler methods, such as the stine and linear interpolation methods, were the relatively best models based on the statistical metrics for imputing NSRDB and ground measurement data, respectively.

14 SOLAR ENERGY↗
DOE OSTI2024

An Open-Source Framework for Characterizing Urban Energy Models: Integrating Top-Down and Bottom-Up Methods to Predict Residential Buildings Characteristics: Preprint

Bottom-up urban energy models are crucial for understanding current energy use patterns and informing design strategies. However, accurately characterizing these models to represent different communities remains a challenge due to the extensive data needed for simulating existing energy use behavior. This data includes information related to human activities and building characteristics, all of which correlate with socioeconomic factors. To overcome this challenge, we developed an automated framework that utilizes both top-down and bottom-up data, to predict unknown building and occupant characteristics that are needed for more accurate and equitable modeling and analytics. Our framework, integrated into the URBANopt district energy modeling platform, uses statistical data models from ResStock. URBANopt models co-located buildings and neighborhoods. At this scale there are data gaps in building characteristic data, such as materials, insulation, occupancy, income, and energy usage of the buildings. To address this data gap, we use ResStock data, representative at the census tract scale, and develop machine-learning and deeplearning techniques to disaggregate it to individual buildings. By mapping unique occupant, building and economic properties to URBANopt energy models, we gain detailed insights into the variability of building energy use across different neighborhoods. This insight helps deploy technologies for co-located buildings and supports targeted upgrades for communities with unique economic and demographic characteristics, ensuring energy equity. Accurate characterization of energy models allows us to develop equitable strategies tailored to diverse neighborhoods, whether underserved or affluent. Our automated framework streamlines energy modeling and provides a reliable tool for building energy characterization.

ENERGY CONSERVATION, CONSUMPTION, AND UTILIZATION↗
DOE OSTI2025

An Integrated ML/AI Framework for Digitizing, Structuring and Searching DOE U-TRU-Fuels Data with Gap Analysis of Non-DOE Records

The U.S. Department of Energy (DOE) Advanced Fuels Campaign (AFC) is advancing transmutation fuel technologies to reduce long-lived radioactive waste by converting minor actinides into shorter-lived or stable elements through irradiation in sodium-cooled fast reactors. Key experiments such as AFC-1, AFC-2, FUels for the transmutation of Trans-URanium elements In phéniX (FUTURIX)-Fortes Teneurs en Actinides (FTA), and Experimental Breeder Reactor-II (EBR-II) X501 have provided fuel fabrication, irradiation, and performance data on various transuranic-bearing fuel forms. This report documents the creation of an artificial-intelligence assisted database, which has consolidated all DOE-owned data related to Transuranic (TRU)-bearing fuel experiments and stored across it across both the Idaho National Laboratory (INL) Nuclear Data Management and Analysis System and the INL high performance computing (HPC) infrastructure. A dedicated webpage, hosted on the INL HPC system, has been developed to support role-based access and data interaction. The database architecture allows researchers to navigate large, heterogeneous archives with far greater speed and accuracy than manual search and lays the foundation for future expansion into multimodal nuclear materials analysis environments. The database represents a major step towards a nationally integrated fuels database utilizing artificial intelligence tools.

11 - NUCLEAR FUEL CYCLE AND FUEL MATERIALS↗
DOE OSTI2025

Bridging the Gap on Data and Analysis for Distribution System Planning: Information That Utilities Can Provide Regulators, State Energy Offices and Other Stakeholders

Electric utilities conduct planning annually to ensure their distribution system meets technical standards, policies, and regulations; addresses forecasted grid conditions; satisfies customer needs; and advances utility priorities. The plan identifies grid deficiencies, analyzes potential solutions, and prioritizes capital investments and other expenditures. About 20 U.S. states and jurisdictions require regulated utilities to file some type of distribution system plan with the public utility commission for review. Requirements for sharing distribution system data and analyses vary widely, from few specific requirements to a detailed list of information that must be provided. While utilities conduct extensive analysis to develop distribution system plans, in most jurisdictions regulators and stakeholders do not know what data are available and how the utility uses the data in planning and investing. This report aims to bridge the gap by increasing understanding of the types of data and analyses utilities employ to develop distribution system plans and how the information affects their decision-making. The report describes information that states and stakeholders can ask for related to 11 data categories: -Forecasting loads and distributed energy resources (DERs) -Scenario analysis -Worst-performing circuits -Asset management strategy -Hosting capacity analysis -Value of DERs -Grid needs assessment -Cost-effectiveness framework for investments -Distribution system investment strategy and implementation -Geotargeted programs -Non-wires alternatives procurements.

24 POWER TRANSMISSION AND DISTRIBUTION↗
DOE OSTI2020

Deterministic and Statistical Modeling of a New Thermal Breakout Technology for Measuring the Maximum Horizontal In-Situ Stress

The current state-of-the-art technology for in-situ stress measurements involves an integrated approach that combines borehole breakout observations, drilling-induced tensile fractures, and hydraulic fracturing tests (i.e., “mini-fracs”). This methodology has achieved wide application in the oil and gas industry but has several limitations that often prevent successful in-situ stress measurements. One major limitation is that breakouts do not appear in all boreholes and are generally only a natural occurrence that cannot easily be controlled. Because borehole breakouts are used to directly measure the maximum horizontal in-situ stress magnitude, the absence of borehole breakouts presents a major data gap for in-situ stress measurements. In response to this data gap, a new US Department of Energy (US DOE)-sponsored thermal breakout technology that will provide a method for thermally inducing borehole breakouts and allow the consistent measurement of the maximum horizontal stress magnitude is currently in development. This thermal breakout technology involves heating the borehole and increasing the thermoelastic compressive stress in the rock until a breakout develops, which can be directly correlated to the maximum horizontal stress magnitude. The first step in this project was an analytical modeling study of the thermal breakout process. Based on the Kirsch solution (Kirsch 1898), a deterministic and statistical analysis was performed on the pertinent parameters that influence the maximum horizontal stress calculation. As a result of the analysis, the findings indicate that the thermal breakout technology is feasible and provides improved accuracy and/or an enhanced ability to measure the maximum horizontal stress. Future work as part of this US DOE-sponsored project includes additional validation through more detailed numerical modeling, laboratory testing, and field testing of the thermal breakout technology.

58 GEOSCIENCES↗
DOE OSTI2020

Initial Field Testing in the Deep Subsurface for the Thermal Breakout Project for Measuring In Situ Stress

The current state-of-the-art technology for in situ stress measurements involves an integrated approach that combines borehole breakout observations, drilling-induced tensile fractures, and hydraulic fracturing tests (i.e., mini-fracs); however, this methodology has several limitations that often prevent successful in situ stress measurements. One major limitation is that breakouts do not appear in every borehole and are generally a natural occurrence that cannot easily be controlled. Because borehole breakouts are used to measure the maximum horizontal in situ stress magnitude, the absence of borehole breakouts presents a major data gap for in situ stress measurements. As a response to this data gap a new thermal breakout technology is being developed that will provide a method for thermally inducing borehole breakouts and obtaining consistent measurements of the maximum horizontal stress magnitude. This thermal breakout technology involves heating the borehole and increasing the thermoelastic compressive stress in the rock until a breakout develops, which is directly correlated to the maximum horizontal stress magnitude. An initial component of the thermal breakout project involves developing a prototype downhole tool and performing field testing in the deep subsurface. The primary objective of the initial tool development and field testing is to provide a physical proof of concept for the thermal breakout technology. Three thermal breakout field tests were performed at approximately 4850 feet deep in the Sanford Underground Research Facility. Each test was performed in a borehole that had been previously used for overcoring stress measurements. The third and final test successfully created two diametrically opposed breakouts after deploying the thermal breakout tool for approximately 3 hours of continuous heating. Post-analysis of the thermally induced breakouts confirmed that the thermal breakout orientation directly corresponds to the known in situ stress orientation and magnitude.

Voegeli, Sam↗
DOE OSTI2026

RHOD Site - NOAA PSL Wind Retrievals WINDoe / Derived Data

This dataset contains daily NetCDF files with horizontal wind profiles retrieved with the WINDoe retrieval (Gebauer and Bell 2024) at Rhode Island (RHOD). WINDoe retrievals datasets are also available at Nantucket Island (NANT, nant.windoe.z01.c1) and Block Island (BLOC, bloc.windoe.z01.c1). WINDoe is an optimal estimation algorithm to retrieve wind profiles combining multiple instruments. The code is available in this github repository (https://github.com/OAR-atmospheric-observations/WINDoe/tree/main) and the retrieval is described by Gebauer and Bell (2024). WINDoe allows combining the individual datasets and outputs into one profile taking into account the information and uncertainties of each dataset. The use of WINDoe minimizes data gaps and maximizes data availability, compared to using wind profiles from only one of the instruments. The regular height grid eases comparisons to numerical weather prediction models. Code modifications have been made that include reading in WFIP3 specific instruments, averaging Doppler lidar radial velocities at various azimuth angles to avoid overfitting, and allowing the user to define a height grid by the user in the vipfile. The instruments used as input to the retrieval are a radar wind profiler (low- and high resolution mode) providing data in and above the boundary layer, a scanning Doppler lidar usually providing data throughout the boundary layer, a profiling lidar providing data from 50 to 200 m at BLOC and NANT, and from 10 to 280 m at Rhode Island, and a surface tower (4 m at NANT and RHOD and 10 m at BLOC). From the scanning lidars, we used radial velocity measurements at 60 deg elevation angle at six different azimuth angles with a resolution of approximately 30 m along the line of sight and the lowest range gate at approximately 70 m. The wind profiles are retrieved with WINDoe up to 3.74 km with 10 m vertical resolution. The profiles are retrieved every 15 min at BLOC and NANT and every 60 min at RHOD.

17 WIND ENERGY↗
DOE OSTI2026

BLOC Site - NOAA PSL Wind Retrievals WINDoe / Derived Data

This dataset contains daily netcdf files with horizontal wind profiles retrieved with the WINDoe retrieval (Gebauer and Bell 2024) at Block Island (BLOC). WINDoe retrievals datasets are also available at Nantucket Island (NANT, nant.windoe.z01.c1) and Rhode Island (RHOD, rhod.windoe.z01.c1). WINDoe is an optimal estimation algorithm to retrieve wind profiles combining multiple instruments. The code is available in this github repository (https://github.com/OAR-atmospheric-observations/WINDoe/tree/main), and the retrieval is described by Gebauer and Bell (2024). WINDoe allows combining the individual datasets and outputs into one profile taking into account the information and uncertainties of each dataset. The use of WINDoe minimizes data gaps and maximizes data availability, compared to using wind profiles from only one of the instruments. The regular height grid eases comparisons to numerical weather prediction models. Code modifications have been made that include reading in WFIP3 specific instruments, averaging Doppler lidar radial velocities at various azimuth angles to avoid overfitting, and allowing the user to define a height grid by the user in the vipfile. The instruments used as input to the retrieval are a radar wind profiler (low- and high resolution mode) providing data in and above the boundary layer, a scanning Doppler lidar usually providing data throughout the boundary layer, a profiling lidar providing data from 50 to 200 m at BLOC and NANT, and from 10 to 280 m at Rhode Island, and a surface tower (4 m at NANT and RHOD and 10 m at BLOC). From the scanning lidars, we used radial velocity measurements at 60 deg elevation angle at six different azimuth angles with a resolution of approximately 30 m along the line of sight and the lowest range gate at approximately 70 m. The wind profiles are retrieved with WINDoe up to 3.74 km with 10 m vertical resolution. The profiles are retrieved every 15 min at BLOC and NANT and every 60 min at RHOD.

17 WIND ENERGY↗
DOE OSTI2026

NANT Site - NOAA PSL Wind Retrievals WINDoe / Derived Data

This dataset contains daily NetCDF files with horizontal wind profiles retrieved with the WINDoe retrieval (Gebauer and Bell 2024) at Nantucket Island (NANT). WINDoe retrievals datasets are also available at Block Island (BLOC, bloc.windoe.z01.c1) and Rhode Island (RHOD, rhod.windoe.z01.c1). WINDoe is an optimal estimation algorithm to retrieve wind profiles combining multiple instruments. The code is available in this github repository (https://github.com/OAR-atmospheric-observations/WINDoe/tree/main), and the retrieval is described by Gebauer and Bell (2024). WINDoe allows combining the individual datasets and outputs into one profile taking into account the information and uncertainties of each dataset. The use of WINDoe minimizes data gaps and maximizes data availability, compared to using wind profiles from only one of the instruments. The regular height grid eases comparisons to numerical weather prediction models. Code modifications have been made that include reading in WFIP3 specific instruments, averaging Doppler lidar radial velocities at various azimuth angles to avoid overfitting, and allowing the user to define a height grid by the user in the vipfile. The instruments used as input to the retrieval are a radar wind profiler (low- and high resolution mode) providing data in and above the boundary layer, a scanning Doppler lidar usually providing data throughout the boundary layer, a profiling lidar providing data from 50 to 200 m at BLOC and NANT, and from 10 to 280 m at Rhode Island, and a surface tower (4 m at NANT and RHOD and 10 m at BLOC). From the scanning lidars, we used radial velocity measurements at 60 deg elevation angle at six different azimuth angles with a resolution of approximately 30 m along the line of sight and the lowest range gate at approximately 70 m. The wind profiles are retrieved with WINDoe up to 3.74 km with 10 m vertical resolution. The profiles are retrieved every 15 min at BLOC and NANT and every 60 min at RHOD.

17 WIND ENERGY↗
DOE OSTI2023

Air Source Heat Pumps in Very Cold Climates

Air source heat pumps (ASHPs) in heating mode use a refrigeration cycle to remove heat from the outside air and transfer it into a building. Therefore, ASHPs have the potential to save energy compared to conventional heat sources that create the heat as opposed to transferring it from outside. Many cold climate ASHPs available on the market today can operate at outside temperatures of -25 degrees C (-13 degrees F) or even lower. As a result of technological advances and other factors, there is growing interest in ASHPs in cold climates, including very cold regions such as Alaska. However, guidance on the selection, installation, and operation of ASHPs in these very cold climates is limited, as significant data gaps exist regarding the performance of ASHPs in very cold environments. To address these data gaps and guide future innovations, our research team has studied the field performance of several ASHP installations in Alaska and done lab evaluations of several ASHP models using a cold chamber. While a cold chamber cannot fully reflect field conditions, it allowed for changing one variable at a time and gaining additional understanding of the behavior of ASHPs that would be difficult to gain from field studies only. This study focused on two main variables: the temperature in the chamber (representing the outdoor temperature) and the level of thermal loading of the ASHP. The results from the field as well as the lab show that ASHPs can operate with relatively high efficiency even in very cold climates if used in appropriate situations and in an appropriate way. It was found that not only the outside temperature, but also the level of thermal loading is a significant factor affecting the ASHP efficiency and needs to be carefully considered when sizing and operating ASHPs in very cold climates.

air source heat pump↗
DOE OSTI2022

Application of Multi-Criteria Decision Analysis Techniques for Informing Select Agent Designation and Decision Making

The Centers for Disease Control and Prevention (CDC) Select Agent Program establishes a list of biological agents and toxins that potentially threaten public health and safety, the procedures governing the possession, utilization, and transfer of those agents, and training requirements for entities working with them. Every 2 years the Program reviews the select agent list, utilizing subject matter expert (SME) assessments to rank the agents. In this study, we explore the applicability of multi-criteria decision analysis (MCDA) techniques and logic tree analysis to support the CDC Select Agent Program biennial review process, applying the approach broadly to include non-select agents to evaluate its generality. We conducted a literature search for over 70 pathogens against 15 criteria for assessing public health and bioterrorism risk and documented the findings for archiving. The most prominent data gaps were found for aerosol stability and human infectious dose by inhalation and ingestion routes. Technical review of published data and associated scoring recommendations by pathogen-specific SMEs was found to be critical for accuracy, particularly for pathogens with very few known cases, or where proxy data (e.g., from animal models or similar organisms) were used to address data gaps. Analysis of results obtained from a two-dimensional plot of weighted scores for difficulty of attack (i.e., exposure and production criteria) vs. consequences of an attack (i.e., consequence and mitigation criteria) provided greater fidelity for understanding agent placement compared to a 1-to-n ranking and was used to define a region in the upper right-hand quadrant for identifying pathogens for consideration as select agents. A sensitivity analysis varied the numerical weights attributed to various properties of the pathogens to identify potential quantitative (x and y) thresholds for classifying select agents. The results indicate while there is some clustering of agent scores to suggest thresholds, there are still pathogens that score close to any threshold, suggesting that thresholding “by eye” may not be sufficient. The sensitivity analysis indicates quantitative thresholds are plausible, and there is good agreement of the analytical results with select agent designations. A second analytical approach that applied the data using a logic tree format to rule out pathogens for consideration as select agents arrived at similar conclusions.

60 APPLIED LIFE SCIENCES↗
DOE OSTI2023

Application of multi-criteria decision analysis techniques and decision support framework for informing select agent designation for agricultural animal pathogens

The United States Department of Agriculture (USDA), Division of Agricultural Select Agents and Toxins (DASAT) established a list of biological agents and toxins (Select Agent List) that potentially threaten agricultural health and safety, the procedures governing the transfer of those agents, and training requirements for entities working with them. Every 2 years the USDA DASAT reviews the Select Agent List, using subject matter experts (SMEs) to perform an assessment and rank the agents. To assist the USDA DASAT biennial review process, we explored the applicability of multi-criteria decision analysis (MCDA) techniques and a Decision Support Framework (DSF) in a logic tree format to identify pathogens for consideration as select agents, applying the approach broadly to include non-select agents to evaluate its robustness and generality. We conducted a literature review of 41 pathogens against 21 criteria for assessing agricultural threat, economic impact, and bioterrorism risk and documented the findings to support this assessment. The most prominent data gaps were those for aerosol stability and animal infectious dose by inhalation and ingestion routes. Technical review of published data and associated scoring recommendations by pathogen-specific SMEs was found to be critical for accuracy, particularly for pathogens with very few known cases, or where proxy data (e.g., from animal models or similar organisms) were used to address data gaps. The MCDA analysis supported the intuitive sense that select agents should rank high on the relative risk scale when considering agricultural health consequences of a bioterrorism attack. However, comparing select agents with non-select agents indicated that there was not a clean break in scores to suggest thresholds for designating select agents, requiring subject matter expertise collectively to establish which analytical results were in good agreement to support the intended purpose in designating select agents. The DSF utilized a logic tree approach to identify pathogens that are of sufficiently low concern that they can be ruled out from consideration as a select agent. In contrast to the MCDA approach, the DSF rules out a pathogen if it fails to meet even one criteria threshold. Both the MCDA and DSF approaches arrived at similar conclusions, suggesting the value of employing the two analytical approaches to add robustness for decision making.

60 APPLIED LIFE SCIENCES↗
DOE OSTI2025

Filling the Gaps: A Bayesian Mixture Model for Imputing Missing Soil Water Content Data

ABSTRACT Soil water content (SWC) data are central to evaluating how soil moisture varies over time and space and influences critical plant and ecosystem functions, especially in water‐limited drylands. However, sensors that record SWC at high frequencies often malfunction, leading to incomplete timeseries and limiting our understanding of dryland ecosystem dynamics. We developed an analytical approach to impute missing SWC data, which we tested at six eddy flux tower sites along an elevation gradient in the southwestern United States. We impute missing data as a mixture of linearly interpolated SWC between the observed endpoints of a missing data gap and SWC simulated by an ecosystem water balance model (SOILWAT2). Within a Bayesian framework, we allowed the relative utility (mixture weight) of each component (linearly interpolated vs. SOILWAT2) to vary by depth, site and gap characteristics. We explored “fixed” weights versus “dynamic” weights that vary as a function of cumulative precipitation, average temperature, and time since the start of the gap. Both models estimated missing SWC data well ( R 2 = 0.70–0.88 vs. 0.75–0.91 for fixed vs. dynamic weights, respectively), but the utility of linearly interpolated versus SOILWAT2 values depended on site and depth. SOILWAT2 was more useful for more arid sites, shallower depths, longer and warmer gaps and gaps that received greater precipitation. Overall, the mixture model reliably gap‐fills SWC, while lending insight into processes governing SWC dynamics. This approach to impute missing data could be adapted to accommodate more than two mixture components and other types of environmental timeseries.

Ogle, Kiona [School of Informatics, Computing, and↗
DOE OSTI2024

Identifying Controlling Variables for Mercury Vapors in Alpha-4 at Y-12: Two Year Data Collection Update

Multiple sensor packages were deployed at Alpha-4 by SRNL, in collaboration with United Cleanup Oak Ridge LLC (UCOR), to monitor mercury vapor concentrations and meteorological parameters. These sensors collected data, inside and outside of the legacy-use facility, for approximately two years. Though data gaps still exist, particularly in colder months, several controlling variables were identified that govern mercury vapor concentrations within Alpha-4. Temperature, barometric pressure gradients, humidity, and wind speed have been identified as controlling variables. A strong positive correlation was seen between mercury vapor concentrations and temperature which generally followed diurnal fluctuations. Temperatures below approximately 10 degrees Celsius did not show any spikes above the PEL, indicating more work can be performed at any time during the winter months – more data should be collected to confirm consistency in this finding. Additionally, spikes in mercury vapor concentrations above that of the permissible exposure limit (PEL; 100 µg/m 3 ) occurred primarily in late afternoon or evening/overnight hours (between 3 PM and 6 AM), which suggests D&D operations might be best scheduled during morning or daytime hours prior to the late afternoon. However, a limited number of spikes did occur outside of the identified window, although this may be attributed to disturbances in air flow and mercury vapor release from work activities performed inside of the Alpha-4 building. The analysis conducted allows for a strong predictive capability for estimating mercury vapor concentrations based upon accurate meteorological parameters. Still, additional data collection, particularly in the winter months, could help to strengthen the predictive power and validate the identified data trends. Further, increased temporal resolution could also help to better characterize the incipient stages of the increases and decreases in the mercury vapor concentration. Continued monitoring support by SRNL at Y-12 is underway at Alpha-4 to further close remaining data gaps and support deactivation and decommissioning work. Within a collaborative effort with UCOR, the SRNL team is collecting mercury vapor data to study the efficacy of a novel mercury suppressant, FerroBlack® which was recently deployed at Alpha-4. In addition, modifications to the current monitoring setup to increase measurement resolution is also being investigated.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2025

Filling data analysis gaps in time-resolved crystallography by machine learning

There is a growing understanding of the structural dynamics of biological molecules fueled by x-ray crystallography experiments. Time-resolved serial femtosecond crystallography (TR-SFX) with x-ray Free Electron Lasers allows the measurement of ultrafast structural changes in proteins. Nevertheless, this technique comes with some limitations. One major challenge is the quality of data from TR-SFX measurements, which often faces issues like data sparsity, partial recording of Bragg reflections, timing errors, and pixel noise. To overcome these difficulties, conventionally, large volumes of data are collected and grouped into a few temporal bins. The data in each bin are then averaged and paired with the mean of their corresponding jittered timestamps. This procedure provides one structure per bin, resulting in a limited number of averaged structures for the entire time interval spanned by the experiment. Therefore, the information on ultrafast structural dynamics at high temporal resolution is lost. This has initiated research for advanced methods of analyzing experimental TR-SFX data beyond the standard binning and averaging method. To address this problem, we use a machine learning algorithm called Nonlinear Laplacian Spectral Analysis (NLSA), which has emerged as a promising technique for studying the dynamics of complex systems. In this work, we demonstrate the power of this algorithm using synthetic x-ray diffraction snapshots from a protein with significant data incompleteness, timing uncertainties, and noise. Our study confirms that NLSA is a suitable approach that effectively mitigates the effects of these artifacts in TR-SFX data and recovers accurate structural dynamics information hidden in such data.

Trujillo, Justin (ORCID:0000000285505360)↗
DOE OSTI2020

Materials Data on GaP by Materials Project

GaP is Zincblende, Sphalerite structured and crystallizes in the cubic F-43m space group. The structure is three-dimensional. Ga3+ is bonded to four equivalent P3- atoms to form corner-sharing GaP4 tetrahedra. All Ga–P bond lengths are 2.38 Å. P3- is bonded to four equivalent Ga3+ atoms to form corner-sharing PGa4 tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on GaP(H2O3)2 by Materials Project

GaP(H2O3)2 crystallizes in the orthorhombic Pbca space group. The structure is three-dimensional. Ga3+ is bonded to six O2- atoms to form GaO6 octahedra that share corners with four equivalent PO4 tetrahedra. There are a spread of Ga–O bond distances ranging from 1.96–2.04 Å. P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four equivalent GaO6 octahedra. The corner-sharing octahedra tilt angles range from 42–47°. There is one shorter (1.54 Å) and three longer (1.56 Å) P–O bond length. There are four inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a distorted single-bond geometry to two O2- atoms. There is one shorter (1.01 Å) and one longer (1.65 Å) H–O bond length. In the second H1+ site, H1+ is bonded in a distorted single-bond geometry to two O2- atoms. There is one shorter (1.01 Å) and one longer (1.64 Å) H–O bond length. In the third H1+ site, H1+ is bonded in a distorted linear geometry to two O2- atoms. There is one shorter (1.01 Å) and one longer (1.57 Å) H–O bond length. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Ga3+ and one P5+ atom. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to one Ga3+, one P5+, and one H1+ atom. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to one Ga3+, one P5+, and one H1+ atom. In the fourth O2- site, O2- is bonded in a distorted water-like geometry to one Ga3+ and two H1+ atoms. In the fifth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Ga3+, one P5+, and one H1+ atom. In the sixth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Ga3+ and two H1+ atoms.

36 MATERIALS SCIENCE↗