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DOE OSTI2024

Adaptable SEC‐SAXS data collection for higher quality structure analysis in solution

Abstract The two major challenges in synchrotron size‐exclusion chromatography coupled in‐line with small‐angle x‐ray scattering (SEC‐SAXS) experiments are the overlapping peaks in the elution profile and the fouling of radiation‐damaged materials on the walls of the sample cell. In recent years, many post‐experimental analyses techniques have been developed and applied to extract scattering profiles from these problematic SEC‐SAXS data. Here, we present three modes of data collection at the BioSAXS Beamline 4–2 of the Stanford Synchrotron Radiation Lightsource (SSRL BL4‐2). The first mode, the High‐Resolution mode, enables SEC‐SAXS data collection with excellent sample separation and virtually no additional peak broadening from the UHPLC UV detector to the x‐ray position by taking advantage of the low system dispersion of the UHPLC. The small bed volume of the analytical SEC column minimizes sample dilution in the column and facilitates data collection at higher sample concentrations with excellent sample economy equal to or even less than that of the conventional equilibrium SAXS method. Radiation damage problems during SEC‐SAXS data collection are evaded by additional cleaning of the sample cell after buffer data collection and avoidance of unnecessary exposures through the use of the x‐ray shutter control options, allowing sample data collection with a clean sample cell. Therefore, accurate background subtraction can be performed at a level equivalent to the conventional equilibrium SAXS method without requiring baseline correction, thereby leading to more reliable downstream structural analysis and quicker access to new science. The two other data collection modes, the High‐Throughput mode and the Co‐Flow mode, add agility to the planning and execution of experiments to efficiently achieve the user's scientific objectives at the SSRL BL4‐2.

Matsui, Tsutomu↗

NASA NTRS2014

Magnetospheric Multiscale Science Mission Profile and Operations

The Magnetospheric Multiscale (MMS) mission and operations are designed to provide the maximum reconnection science. The mission phases are chosen to investigate reconnection at the dayside magnetopause and in the magnetotail. At the dayside, the MMS orbits are chosen to maximize encounters with the magnetopause in regions where the probability of encountering the reconnection diffusion region is high. In the magnetotail, the orbits are chosen to maximize encounters with the neutral sheet, where reconnection is known to occur episodically. Although this targeting is limited by engineering constraints such as total available fuel, high science return orbits exist for launch dates over most of the year. The tetrahedral spacecraft formation has variable spacing to determine the optimum separations for the reconnection regions at the magnetopause and in the magnetotail. In the specific science regions of interest, the spacecraft are operated in a fast survey mode with continuous acquisition of burst mode data. Later, burst mode triggers and a ground-based scientist in the loop are used to determine the highest quality data to downlink for analysis. This operations scheme maximizes the science return for the mission.

Mission Design↗

NASA NTRS2001

Center for Aerosol Research (AEROCENTER)

The newly established Center for Aerosol Research (AEROCENTER) located at the NASA/Goddard Space Flight Center in Greenbelt MD is dedicated to fostering interdisciplinary research in all aspects of aerosol science. AEROCENTER will be an incubator for innovative new analysis of existing data and ideas for new space missions. The plan is to tap and harvest ideas from a broad international and interdisciplinary science community and to incorporate these ideas into NASA's aerosol research effort for understanding and predicting the aerosol effect on climate and the environment. In order to achieve this goal the center aims to host several established and developing scientists for a period of 3-6 months each year. AEROCENTER will also develop a new technical infrastructure that will integrate the present aerosol research activities and data resources of GSFC/Greenbelt and GSFC/GISS, increase efficiency in the use of NASA remote sensing data, and increase the involvement of a larger national and international scientific community. The center aims to institutionalize and extend the present knowledge base within NASA into a national resource for the education and research communities.

Kleidman, Richard↗

NASA NTRS2004

Superposed Epoch Analysis of Ring Current Geoeffectiveness Related to Solar Wind and Plasma Sheet Drivers

The goal of that proposal was to examine the relationship between solar wind drivers and ring current dynamics through data analysis and numerical simulations. The data analysis study was a statistical examination (via superposed epoch analyses) of a solar cycle's worth of storm data. Solar wind data, geophysical indices, and geosynchronous plasma data were collected for every time period with Dst< -50 nT from 1989 through 2002, and the storm list now exceeds 400 entries. This work was first conducted by a summer undergraduate student, Mr. John Vann (University of Kansas), with funding from the NSF Research Experience for Undergraduates program. It was then continued by a University of Michigan graduate student, Mr. Jichun Zhang. Mr. Zhang is now in his fourth year at U-M and is progressing very well toward a PhD in space science. His dissertation will be based on his data analysis and modeling efforts using this geomagnetic storm database. The results of the data analysis study have been the focus of several conference presentations, and the first manuscript has just been published. Two additional papers are presently being prepared, one on average (superposed) solar wind features for various storm subsets (e.g., intense storms at solar maximum), and another on geosynchronous plasma features for these same storm subsets. The latter result was highlighted by the TR&T program director in his presentation at the COSPAR meeting this summer.

Liemohm, M. W.↗

NASA NTRS2011

Post-Launch Calibration Support for VIIRS Onboard NASA NPP Spacecraft

The NPP Instrument Calibration Support Element (NICSE) is one of the elements within the NASA NPP Science Data Segment (SDS). The primary responsibility of NICSE is to independently monitor and evaluate on-orbit radiometric and geometric performance of the Visible Infrared Imaging Radiometer Suite (VIIRS) instrument and to validate its Sensor Data Record (SDR) [1]. The NICSE interacts and works closely with other SDS Product Evaluation and Analysis Tools Elements (PEATE) and the NPP Science Team (ST) and supports their on-orbit data product calibration and validation efforts. The NICSE also works closely with the NPP Instrument Calibration Support Team (NICST) during sensor pre-launch testing in ambient and thermal vacuum environment [2]. This paper provides an overview of NICSE VIIRS sensor post-launch calibration support with a focus on the use of sensor on-board calibrators (OBC) for the radiometric calibration and characterization. It presents the current status of NICSE post-launch radiometric calibration tool development effort based on its design requirements

Xiong, Xiaoxion↗

NASA NTRS2018

GES DISC Long-Term Data Analysis Services Using AIRS and CMS Methane Data as an Example

NASA Goddard Earth Sciences Data and Information Services Center (GES DISC) archives and distributes rich collections of data on atmospheric greenhouse gases from multiple satellite missions and model results. Among those greenhouse gases, atmospheric methane is a powerful greenhouse gas contributing ~0.5 (W/m^2) to total radiative forcing, and its concentration has increased by about 150% since 1750. Observations or estimates of methane emissions typically have sparse spatial and temporal coverage. The lack of comprehensive spatial and temporal coverage of methane source and sink observations has made analyzing atmospheric methane trends challenging. In this study the GES DISC aims to provide the community with the resources to better understand changes in atmospheric methane concentrations and the underlying causes. We will utilize methane datasets from Atmospheric Infrared Sounder (AIRS) retrieved methane concentration and three Carbon Monitoring System (CMS) methane emission datasets (in regions of North America, Canada, and Mexico) to compare AIRS methane growth with corresponding CMS regional methane emissions. Comparisons of AIRS methane growth rates and CMS methane emissions suggests wetland emissions may impact methane growth rate trends over North America. As the record for CMS methane data is extended, both datasets can be used in conjunction to better understand impacts on atmospheric methane trends. GES DISCs new anomaly tool can also be used on select datasets to further quantify trends in atmospheric greenhouse gases.

long-term data analysis↗

NASA NTRS1992

Earth observing system. Output data products and input requirements, version 2.0. Volume 2: Analysis of IDS input requirements

On 18 Jan. 1991, NASA confirmed 29 Inter-Disciplinary Science (IDS) teams, each involving a group of investigators, to conduct interdisciplinary research using data products from Earth Observing System (EOS) instruments. These studies are multi-disciplinary and require output data products from multiple EOS instruments, including both FI and PI instruments. The purpose of this volume is to provide information on output products expected from IDS investigators, required input data, and retrieval algorithms. Also included in this volume is the revised analysis of the 'best' and 'alternative' match data products for IDS input requirements. The original analysis presented in the August 1991 release of the SPSO Report was revised to incorporate the restructuring of the EOS platform. As a result of the reduced EOS payload, some of EOS instruments were deselected and their data products would not be available for IDS research. Information on these data products is also presented.

Lu, Yun-Chi↗

NASA NTRS2018

Analysis of Observed Contamination Through SAGE III's First Year on Orbit

SAGE III is a payload on the International Space Station that conducts measurements of ozone and other atmospheric constituents through the use of a moderate resolution spectrometer with an operating wavelength range of 290 nm to 1550 nm. Because of the optically sensitive nature of the payload, a suite of eight Thermoelectric Quartz Crystal Microbalances (TQCMs) were included to monitor the operating environment. During the rst year of operation, the SAGE III TQCMs were instrumental in detecting several periods of higher contamination and localizing their sources. A clear window made from quartz crystal covers the instrument assembly's aperture. Under nominal operating conditions, this window is only open during science gathering activities. However, if the rates of contamination accumulation are detected to be above the background rate, the window will be kept closed during science gathering to protect the optically sensitive instrument mirror. An analysis of the signal transmissions through the window for the wavelengths of 290 nm to 1550 nm has been conducted to determine any possible degradation of the window and potential in uence on science data collected to date, and established a baseline for future analysis.

Thompson, Michael P.↗

NASA NTRSDate not supplied

RadLab: A Comprehensive Database and Analysis Toolkit for Space Radiation Measurements Relevant to Space Radiation Biology

RadLab, a new addition to the NASA Open Science Data Repository (OSDR), is a public platform for space radiation data relevant to human space exploration. RadLab consists of a database, a submission portal, and user-friendly visualization and data analysis tools, including a graphical user interface (GUI) and an application programming interface (API). Investigators from ISS partners including Germany, Italy, Canada, Hungary, the Czech Republic, Russia, Japan have committed to providing data from their instruments. RadLab will also include data from other spacecraft in LEO: the Space Shuttle, the Mir space station, biosatellites; and beyond LEO: the lunar and the Martian surface, the heliocentric orbit at 1 AU, Mars orbit, and Earth-Mars space. Once fully operational, RadLab will provide open, centralized access to space radiation physics data relevant to human space exploration; a platform for submission of data by agencies and research institutions responsible for radiation detectors deployed in space; analysis tools to facilitate detector and dataset intercomparison to better understand space habitat radiation environments; capabilities for space biology investigators to determine the radiation environment to which samples were exposed. A RadLab Working Group (RLWG) has been formed, modeled on the GeneLab Analysis Working Groups and comprised of data contributors and users. RLWG tasks include identifying data sources, normalizing data from diverse detectors, expanding the analysis toolkit and, perhaps most importantly, sharing ideas for research exploiting capabilities of RadLab. We will provide an overview of RadLab data and capabilities and discuss examples of its potential as a resource for open science.

radiation↗

NASA NTRS2006

LDCM Grid Prototype (LGP)

The LGP successfully demonstrated that grid technology could be used to create a collaboration among research scientists, their science development machines, and distributed data to create a science production system in a nationally distributed environment. Grid technology provides a low cost and effective method of enabling production of science products by the science community. To demonstrate this, the LGP partnered with NASA GSFC scientists and used their existing science algorithms to generate virtual Landsat-like data products using distributed data resources. LGP created 48 output composite scenes with 4 input scenes each for a total of 192 scienes processed in parallel. The demonstration took 12 hours, which beat the requirement by almost 50 percent, well within the LDCM requirement to process 250 scenes per day. The LGP project also showed the successful use of workflow tools to automate the processing. Investing in this technology has led to funding for a ROSES ACCESS proposal. The proposal intends to enable an expert science user to produce products from a number of similar distributed instrument data sets using the Land Cover Change Community-based Processing and Analysis System (LC-ComPS) Toolbox. The LC-ComPS Toolbox is a collection of science algorithms that enable the generation of data with ground resolution on the order of Landsat-class instruments.

Weinstein, Beth↗

DOE OSTI2025

Towards a Robust Adaptive Digital Twin for Fusion Applications

The development of a digital twin system for fusion applications is essential for enhancing the prediction, analysis, and optimization of complex plasma processes. Machine learning (ML), particularly deep learning has demonstrated strong capabilities in modeling such highly nonlinear and intricate systems. However, two critical challenges limit the deployment of deep learning-based digital twins: Uncertainty Quantification (UQ) and data drift. UQ is vital for ensuring trustworthy predictions, especially in decision-support scenarios. Additionally, data-driven models are often sensitive to changes in the underlying data distribution, such as shot-to-shot variations in fusion experiments, which can lead to performance degradation over time. To address these challenges, we are developing an uncertainty-aware, adaptive digital twin framework. Our approach incorporates deep learning models enhanced with Gaussian Process approximations for predictive uncertainty estimation, coupled with an online learning mechanism that enables continuous model adaptation to new experimental data. This adaptive capability allows the data driven models to respond effectively to evolving plasma behaviors and equipment conditions. Specifically, to mitigate the effects of shot-to-shot drift, our system updates itself incrementally as new data becomes available, improving both robustness and fidelity. Our vision is to evolve this data driven model into a self-sustaining digital twin system that leverages UQ based feedback to continuously refine itself and potentially support real-time decision making. This presentation will cover a brief background on uncertainty quantification for ML, our ongoing effort on development of UQ capabilities for ML, our data science pipeline from data collection to model development and analysis and online learning framework for modeling coil deflection at DIII-D. I will also briefly touch upon opportunities and challenges in development of digital twin framework.

Sammuli, Brian [General Atomics]↗

NASA NTRS2010

Influence of Averaging Method on the Evaluation of a Coastal Ocean Color Event on the U.S. Northeast Coast

Application of appropriate spatial averaging techniques is crucial to correct evaluation of ocean color radiometric data, due to the common log-normal or mixed log-normal distribution of these data. Averaging method is particularly crucial for data acquired in coastal regions. The effect of averaging method was markedly demonstrated for a precipitation-driven event on the U.S. Northeast coast in October-November 2005, which resulted in export of high concentrations of riverine colored dissolved organic matter (CDOM) to New York and New Jersey coastal waters over a period of several days. Use of the arithmetic mean averaging method created an inaccurate representation of the magnitude of this event in SeaWiFS global mapped chl a data, causing it to be visualized as a very large chl a anomaly. The apparent chl a anomaly was enhanced by the known incomplete discrimination of CDOM and phytoplankton chlorophyll in SeaWiFS data; other data sources enable an improved characterization. Analysis using the geometric mean averaging method did not indicate this event to be statistically anomalous. Our results predicate the necessity of providing the geometric mean averaging method for ocean color radiometric data in the Goddard Earth Sciences DISC Interactive Online Visualization ANd aNalysis Infrastructure (Giovanni).

Acker, James G.↗

NASA NTRS2016

Exploring Climatology and Long-Term Variations of Aerosols from NASA Reanalysis MERRA-2 with Giovanni

Dust plays important roles in energy cycle and climate variations. The dust deposition is the major source of iron in the open ocean, which is an essential micronutrient for phytoplankton growth and therefore may influence the ocean uptake of atmospheric CO2. Mineral dust can also act as fertilizer for forests over long time periods. Over 35 years of simulated global aerosol products from NASA atmospheric reanalysis, second Modern-Era Retrospective analysis for Research and Applications (MERRA-2) are available from NASA Goddard Earth Science Data and Information Services Center (GES DISC). The MERRA-2 covers the period 1980-present, continuing as an ongoing climate analysis. Aerosol assimilation is included throughout the period, using MODIS, MISR, AERONET, and AVHRR (in the pre-EOS period). The aerosols are assimilated by using MERRA-2 aerosol model, which interact directly with the radiation parameterization, and radiatively coupled with atmospheric model dynamics in the Goddard Earth Observing System Model, Version 5 (GEOS-5). Dust deposition data along with other major aerosol compositions (e.g. black carbon, sea salt, and sulfate, etc.) are simulated as dry and wet deposition, respectively. The hourly and monthly data are available at spatial resolution of 0.5ox0.625o (latitude x longitude). Quick data exploration of climatology and interannual variations of MERRA-2 aerosol can be done through the online visualization and analysis tool, Giovanni. This presentation, using dust deposition as an example, demonstrates a number of MERRA-2 data services at GES DISC. Global distributions of dust depositions, and their seasonal and inter-annual variations are investigated from MERRA-2 monthly aerosol products.

data services↗

NASA NTRS2019

Fire Analysis of the Thomas Fire in California Using NASA Data in a GIS

These maps are an analysis of the Thomas Fire that occurred in California during December 2017. Using a variety of NASA Earth science data from five National Aeronautics and Space Administration (NASA) sources (including four Earth Observing System Data and Information System Distributed Active Archive Centers and NASA Fire Information for Resource Management System), as well as ancillary data from Ventura County, Santa Barbara County, and the Department of Homeland Security, this analysis sought to identify forest fire risk zones, create a fire occurrence density map, examine the vegetation and subsequent burn scar, capture the affected parcels, and capture the affected vegetation.

Bagwell, Ross↗

NASA NTRS2011

Provenance Challenges for Earth Science Dataset Publication

Modern science is increasingly dependent on computational analysis of very large data sets. Organizing, referencing, publishing those data has become a complex problem. Published research that depends on such data often fails to cite the data in sufficient detail to allow an independent scientist to reproduce the original experiments and analyses. This paper explores some of the challenges related to data identification, equivalence and reproducibility in the domain of data intensive scientific processing. It will use the example of Earth Science satellite data, but the challenges also apply to other domains.

Tilmes, Curt↗

NASA NTRSDate not supplied

Making NASA GES DISC Level 2 Data GIS Analysis Ready

There are many valuable data hosted by NASA Goddard Earth Sciences Data and Information Services Center (GES DISC) for GIS applications in the areas of extreme weather events, climatic anomaly, and public health. However, using NASA Earth Science Data poses some challenges for GIS users. Many of these users are not experts in Earth Observation and have little knowledge about NASA's Earth science data. In the GIS community, GeoTiff is the most widely used raster format, whereas NASA's data is primarily in complex multidimensional netCDF and HDF formats. This complexity makes it difficult for GIS users, especially those who are unfamiliar with these formats. Although GIS software like ArcGIS has made progress in processing multidimensional netCDF data, certain issues still remain, particularly with level 2 data. In this study, we use TROPSpheric Monitoring instrument (TROPOMI) level 2 data as an example to demonstrate how to make such data GIS analysis ready. The process involves: 1. Creating a feature layer from the TROPOMI level 2 data. 2. Converting the feature layer to a gridded raster dataset. 3. Mosaicking gridded raster datasets into a raster dataset covering the entire desired extent. 4. Generating a symbology with a GIBS-specific style that aligns with the visual standards and requirements of GIBS. 5. Publishing image services. By performing these preprocessing and transformation steps, NASA level 2 data can be made compatible and ready for use within GIS software for various spatial analysis and visualization tasks.

Geographic Information System↗

DOE OSTI2024

Computational synthesis of a new generation of 2D-based perovskite quantum materials

Perovskite-based optoelectronic devices have emerged as a promising energy source due to their potential for scalable production. This study introduces “perovskene,” a novel class of 2D materials derived from the ABC3-like perovskites, synthesized via a data-driven, high-throughput computational strategy. We harness machine learning and multitarget deep neural networks to systematically investigate the structure–property relations, paving the way for targeted material design and optimization in fields such as renewable energy, electronics, and catalysis. The characterization of over 1500 synthesized structures shows that more than 500 structures are stable, revealing properties such as ultra-low work function and large magnetic moment, underscoring the potential for advanced technological applications.

2D materials↗

DOE OSTI2025

Phonon second harmonic generation in NaBr studied by inelastic neutron scattering and computer simulation

The phenomenon of second harmonic generation (SHG) was found for phonons in anharmonic NaBr by inelastic neutron scattering. The temperature dependence of this phonon SHG was measured from 300 K to 650 K. At 300 K the second harmonic (SH) is seen as a high-energy branch around 33 meV, nearly independent of $\overrightarrow{Q}$. The temperature effective potential (TDEP) method and classical molecular dynamics (MD) simulation with machine learning interatomic potential were able to reproduce the SH, and showed that SHG occurs with the flat transverse optical (TO) phonon branch. A classical model of a nonlinear medium explains the intensity and lifetime of the SH, compared to those of the TO modes. Also successful was a quantum model based on the Heisenberg-Langevin equation for interacting phonons coupled to a thermal bath, which also predicts a spectral distribution of the SH. In conclusion, the measured temperature dependence of the intensity of the second harmonic showed that it follows the Planck distribution of a one-phonon quasiparticle, and not two TO phonons.

36 MATERIALS SCIENCE↗