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The Materials Provenance Store

Abstract We present a database resulting from high throughput experimentation, primarily on metal oxide solid state materials. The central relational database, the Materials Provenance Store (MPS), manages the metadata and experimental provenance from acquisition of raw materials, through synthesis, to a broad range of materials characterization techniques. Given the primary research goal of materials discovery of solar fuels materials, many of the characterization experiments involve electrochemistry, along with optical, structural, and compositional characterizations. The MPS is populated with all information required for executing common data queries, which typically do not involve direct query of raw data. The result is a database file that can be distributed to users so that they can independently execute queries and subsequently download the data of interest. We propose this strategy as an approach to manage the highly heterogeneous and distributed data that arises from materials science experiments, as demonstrated by the management of over 30 million experiments run on over 12 million samples in the present MPS release.

36 MATERIALS SCIENCE↗

ASK Talks with Dennis Grounds

Dennis Grounds recently finished a one-year assignment at NASA Headquarters in the Office of Bioastronautics as the Acting Flight Program Manager He has returned to Johnson Space Center (JSC), where he is Director of the International Space Station Bioastronautics Research Program Office with the NASA Life Sciences Projects Division. Under his management, the Human Research Facility (HRF) was developed to support a broad range of scientific investigations pertaining to human adaptation to the spaceflight environment and issues of human space exploration. The HRF rack was developed to international standards in order to be compatible with payloads developed anywhere in the world, thereby streamlining the process of getting payloads on the Space Station. Grounds has worked with NASA for more than 15 years. Prior to joining ISS, he worked with General Electric as a manager of payloads and analysis in support of the NASA Life Science Projects Division at JSC. ASK spoke with Grounds in Washington, D.C., during his Headquarters assignment.

Source record↗

S&TR April/May 2024 EMDEC Issue

At Lawrence Livermore National Laboratory, we focus on science and technology research to ensure our nation's security. We also apply that expertise to solve other important national problems in energy, bioscience, and the environment. Science & Technology Review is published eight times a year to communicate, to a broad audience, the Laboratory's scientific and technological accomplishments in fulfilling its primary missions. The publication's goal is to help readers understand these accomplishments and appreciate their value to the individual citizen, the nation, and the world.

99 GENERAL AND MISCELLANEOUS↗

Observation of Hydrological Processes Using Remote Sensing: Volume 2: The Science of Hydrology - Chapter 2.14

Improving water management can make a significant contribution to achieving most of the Millennium Development Goals established by the UN General Assembly in 2000, especially those related to poverty, hunger, and major diseases. The World Summit on Sustainable Development (WSSD) in 2002 recognized this need. Water and sanitation in particular received great attention from the Summit. The Johannesburg Plan of Implementation recommended to improve water resources management and scientific understanding of the water cycle through joint cooperation and research. For this purpose, it is recommended to promote knowledge sharing, provide capacity building, and facilitate the transfer of technology including remote-sensing (RS) and satellite technologies, especially to developing countries and countries with economies in transition, and to support these countries in their efforts to monitor and assess the quantity and quality of water resources, for example, by establishing and/or further developing national monitoring networks and water resources databases and by developing relevant national indicators. The Johannesburg Plan also adopted integrated water resources management as the overarching concept in addressing and solving water-related issues. As a result of the commitments made in the Johannesburg Plan of Implementation, several global and regional initiatives have emerged. Current international initiatives such as the Global Monitoring for Environment and Security (GMES) program of the European Commission and the European Space Agency (ESA), and the Global Earth Observation System of Systems (GEOSS) 10-Year Implementation Plan, have all identified Earth observation (EO) of the water cycle as the key in helping to solve the world s water problems. The availability of spatial information on water quantity and quality will also enable closure of the water budget at river basin and continental scales to the point where effective water management is essential (e.g., as requested by the European Union s Water Framework Directive (WFD), as well as national policies). Geo-information science and EO are vital in achieving a better understanding of the water cycle and better monitoring, analysis, prediction, and management of the world s water resources. The major components of the water cycle of the Earth system and their possible observations are presented. Such observations are essential to understand the global water cycle and its variability, both spatially and temporally, and can only be achieved consistently by means of EOs. Additionally, such observations are essential to advance our understanding of coupling between the terrestrial, atmospheric, and oceanic branches of the water cycle, and how this coupling may influence climate variability and predictability. Water resources management directly interferes with the natural water cycle in the forms of building dams, reservoirs, water transfer systems, and irrigation systems that divert and redistribute part of the water storages and fluxes on land. The water cycle is mainly driven and coupled to the energy cycle in terms of phase changes of water (changes among liquid, water vapor, and solid phases) and transport of water by winds in addition to gravity and diffusion processes. The water-cycle components can be observed with in situ sensors as well as airborne and satellite sensors in terms of radiative quantities. Processing and conversion of these radiative signals are necessary to retrieve the water-cycle components.

Wilder, Peter↗

What matters the most? Understanding individual tornado preparedness using machine learning

Scholars from various disciplines have long attempted to identify the variables most closely associated with individual preparedness. Therefore, we now have much more knowledge regarding these factors and their association with individual preparedness behaviors. However, it has not been sufficiently discussed how decisive many of these factors are in encouraging preparedness. In this article, we seek to examine what factors, among the many examined in previous studies, are most central to engendering emergency preparedness in individuals particularly for tornadoes by utilizing a relatively uncommon machine learning technique in disaster management literature. Using unique survey data, we find that in the case of tornado preparedness the most decisive variables are related to personal experiences and economic circumstances rather than basic demographics. Our findings contribute to scholarly endeavors to understand and promote individual tornado preparedness behaviors by highlighting the variables most likely to shape tornado preparedness at an individual level.

54 ENVIRONMENTAL SCIENCES↗

The Kepler DB, a Database Management System for Arrays, Sparse Arrays and Binary Data

The Kepler Science Operations Center stores pixel values on approximately six million pixels collected every 30-minutes, as well as data products that are generated as a result of running the Kepler science processing pipeline. The Kepler Database (Kepler DB) management system was created to act as the repository of this information. After one year of ight usage, Kepler DB is managing 3 TiB of data and is expected to grow to over 10 TiB over the course of the mission. Kepler DB is a non-relational, transactional database where data are represented as one dimensional arrays, sparse arrays or binary large objects. We will discuss Kepler DB's APIs, implementation, usage and deployment at the Kepler Science Operations Center.

McCauliff, Sean↗

Thresholds of Temperature and Time for Mars Sample Return: Final Report of The Mars Sample Return Temperature-Time Tiger Team

The time-temperature tiger team (T4) was chartered by NASA and ESA to evaluate the risks to the scientific return of the MSR samples if they are exposed to temperatures between +30 and +60 ⁰C for different amounts of time. This team consists of 13 scientists, who were selected based on their scientific background to represent the scientific disciplines that are expected to be the ones that will be the most affected if such heating were to happen. The expertise of the team will help to understand whether exposing the MSR samples to temperatures between +30 and +60 ⁰C will pose any risk to the sample integrity and therefore, to future scientific investigations. Key processes identified by the T4 were: the release of volatiles by desorption and sublimation and release from condensed phases (interiors, decomposition, dehydration); chemical reactions including gas-gas and gas-solid; deliquescence of hygroscopic salts; acid/base interactions (potential for extreme pH conditions); aqueous redox reactions, isotopic exchange (aqueous phases, minerals, gasses, organic phases); condensation and freezing (in the after-heating cooling phase) and interactions with the sample tube materials. There is potential for multiple interactions and overlapping effects. For inorganic materials and the records they represent, over both long time scales (hours to days) and short time scales (minutes to hours) no temperature excursion above +30 °C could be accommodated without loss of science (Figure 1.1). While there will be some robust constituents (feldspars, quartz, pyroxenes, etc.) that are unaffected, there will also be some less robust constituents (salts, phyllosilicates, radicals, etc.) that are affected across all temperature ranges ≤60 °C. For organic materials, in particular organic biosignatures, the risks reflect that preservation is reliant on a number of processes, and a change in one component within a sample tube can affect another. For organic materials, over long timescales of hours to days no temperature excursion above +30 °C could be accommodated without loss of science, but over shorter time scales (minutes to hours), raising the temperature to 40 °C could be manageable without major disruption to science, whereas temperatures above 40 °C would lead to significant losses. The consideration of these findings by the MSR team will help to maintain the fidelity of samples returned from Mars in the future and maximize scientific return when analyzed in Earth laboratories.

Mark A Sephton↗

The design of a petabyte archive and distribution system for the NASA ECS project

The NASA EOS Data and Information System (EOSDIS) Core System (ECS) will contain one of the largest data management systems ever built - the ECS Science and Data Processing System (SDPS). SDPS is designed to support long term Global Change Research by acquiring, producing, and storing earth science data, and by providing efficient means for accessing and manipulating that data. The first two releases of SDPS, Release A and Release B, will be operational in 1997 and 1998, respectively. Release B will be deployed at eight Distributed Active Archiving Centers (DAAC's). Individual DAAC's will archive different collections of earth science data, and will vary in archive capacity. The storage and management of these data collections is the responsibility of the SDPS Data Server subsystem. It is anticipated that by the year 2001, the Data Server subsystem at the Goddard DAAC must support a near-line data storage capacity of one petabyte. The development of SDPS is a system integration effort in which COTS products will be used in favor of custom components in very possible way. Some software and hardware capabilities required to meet ECS data volume and storage management requirements beyond 1999 are not yet supported by available COTS products. The ECS project will not undertake major custom development efforts to provide these capabilities. Instead, SDPS and its Data Server subsystem are designed to support initial implementations with current products, and provide an evolutionary framework that facilitates the introduction of advanced COTS products as they become available. This paper provides a high-level description of the Data Server subsystem design from a COTS integration standpoint, and discussed some of the major issues driving the design. The paper focuses on features of the design that will make the system scalable and adaptable to changing technologies.

Caulk, Parris M.↗

Portable Electron Microscopy for ISS and Beyond

Advances in space exploration have evolved in lockstep with key technology advances in diverse fields such as materials science, biological science, and engineering risk management. Research in these areas, where structure and physical processes come together, can proceed rapidly in part due to sophisticated ground-based analytical tools that help re-searchers develop technologies and engineering processes that push frontiers of human space exploration. Electron microscopes (EM) are an example of such a workhorse tool, lending a unique blend of strong optical scattering, high native resolution, large depth of focus, and spectroscopy via characteristic X-ray emission, providing exquisite high-magnification structural imaging and chemical analysis. Ground-based EM’s have been essential in NASA research for many years. In particular, in mineralogy and petrology, EM is used to understand the origin and evolution of the solar system, particularly rocky bodies. In microbiology, EM has helped visualize the architecture of tissues and cells. In engineering/materials science, EM has been used to characterize particulate debris in air and water samples, determine pore sizes in ceramics/catalysts, understand the nature of fibers, determine composition and morphology of new and existing materials, and characterize micro-textures of vapor deposited films. EM is highly effective at investigating a wide variety of nanoscale materials/biomaterials at the core of many of NASA’s inquiries. Despite exquisite optical performance and versatility, EM’s are traditionally large, heavy, and have high power consumption. They are also expensive so they tend to be housed at universities and large research institutions, or at major industrial laboratory sites with support staff, supplies, and skilled operators. Since most organizations cannot support their own EM, samples are often sent to these large institutions and service centers to be imaged, at great expense and of-ten with delay of weeks to months for complex analyses. Complexity, high cost, and maintenance associated with collecting EM image data has until now severely limited fields in which EM is used. Making EM accessible outside constrained terrestrial laboratory environments will bring EM’s performance and versatility to a much broader range of scientific and engineering endeavors, including in space.

Own, C. S.↗

Oh, Develop

In a mature view of the subject, career development is not simply four years of college or a week at training, culminating in a diploma or a certificate to hang on an office wall. That's why we wanted to take a broad look at career development in this issue of ASK. Take for example, Dr. Gerald Mulenburg s contribution, Fly on the Wall. When Mulenburg and other members of a knowledge-sharing group at Ames were invited to observe an upcoming project review, Mulenburg thought it would be interesting to learn how another project does its reviews. Note that Mulenburg is no fresh out who's never attended a NASA project review. Not only has he been through a fair share of them as the reviewed, he has also been on the other side of the table as a reviewer. This experienced project manager recognizes that at any stage of a career there is room to grow and develop one's repertoire. Too often people associate career development with textbooks and role classroom training, far removed from project life. But classroom training need not be like this, as you'll find in our Special Feature, The Enterprise Project by Wendy Dolci, which sprung out of an APPL Advanced Project Management class in July 2003 at Ames Research Center. In addition to Dolci, some of her classmates contribute to the story. Mike Sander of the Jet Propulsion Laboratory, project manager for the Mars Science Laboratory mission, who provided the assignment on which the story is based, also has a cameo in the story. We think Dolci's story is an inspiring example of what classroom training can be if it's approached imaginatively and made to serve a practical purpose. Another story from Ames, by Frank Larsen, takes a different twist on career development. At the annual Experimental Aircraft Association Fly-in in Oshkosh, Wisconsin, Larsen represented Ames at a NASA booth. While there, Larsen met a colleague from Glenn Research Center. Months later on a project with a quick turnaround, he remembered his colleague from Glenn who had equipment that might help Larsen save time and money on his project. Although they had never worked together and they had to unravel a lot of red tape before they could collaborate, they managed a way to get the job done. There are other stories in this issue that deal directly with this theme of career development. Then there are others in which it is less explicit. But if you take the view that career development happens all the time, and is as necessary to your survival as breathing, then you can read almost any story in ASK with your career development in mind. In that case, all the best, and so then-start developing.

Post, Todd↗

NASA's Earth Science Data Systems Standards Process Experiences

NASA has impaneled several internal working groups to provide recommendations to NASA management on ways to evolve and improve Earth Science Data Systems. One of these working groups is the Standards Process Group (SPC). The SPG is drawn from NASA-funded Earth Science Data Systems stakeholders, and it directs a process of community review and evaluation of proposed NASA standards. The working group's goal is to promote interoperability and interuse of NASA Earth Science data through broader use of standards that have proven implementation and operational benefit to NASA Earth science by facilitating the NASA management endorsement of proposed standards. The SPC now has two years of experience with this approach to identification of standards. We will discuss real examples of the different types of candidate standards that have been proposed to NASA's Standards Process Group such as OPeNDAP's Data Access Protocol, the Hierarchical Data Format, and Open Geospatial Consortium's Web Map Server. Each of the three types of proposals requires a different sort of criteria for understanding the broad concepts of "proven implementation" and "operational benefit" in the context of NASA Earth Science data systems. We will discuss how our Standards Process has evolved with our experiences with the three candidate standards.

Ullman, Richard E.↗

NASA Lewis' Telescience Support Center Supports Orbiting Microgravity Experiments

The Telescience Support Center (TSC) at the NASA Lewis Research Center was developed to enable Lewis-based science teams and principal investigators to monitor and control experimental and operational payloads onboard the International Space Station. The TSC is a remote operations hub that can interface with other remote facilities, such as universities and industrial laboratories. As a pathfinder for International Space Station telescience operations, the TSC has incrementally developed an operational capability by supporting space shuttle missions. The TSC has evolved into an environment where experimenters and scientists can control and monitor the health and status of their experiments in near real time. Remote operations (or telescience) allow local scientists and their experiment teams to minimize their travel and maintain a local complement of expertise for hardware and software troubleshooting and data analysis. The TSC was designed, developed, and is operated by Lewis' Engineering and Technical Services Directorate and its support contractors, Analex Corporation and White's Information System, Inc. It is managed by Lewis' Microgravity Science Division. The TSC provides operational support in conjunction with the NASA Marshall Space Flight Center and NASA Johnson Space Center. It enables its customers to command, receive, and view telemetry; monitor the science video from their on-orbit experiments; and communicate over mission-support voice loops. Data can be received and routed to experimenter-supplied ground support equipment and/or to the TSC data system for display. Video teleconferencing capability and other video sources, such as NASA TV, are also available. The TSC has a full complement of standard services to aid experimenters in telemetry operations.

Hawersaat, Bob W.↗

Monitoring agroecosystem productivity and phenology at a national scale: A metric assessment framework

Effective measurement of seasonal variations in the timing and amount of production is critical to managing spatially heterogeneous agroecosystems in a changing climate. Although numerous technologies for such measurements are available, their relationships to one another at a continental extent are unknown. Using data collected from across the Long-Term Agroecosystem Research (LTAR) network and other networks, we investigated correlations among key metrics representing primary production, phenology, and carbon fluxes in croplands, grazing lands, and crop-grazing integrated systems across the continental U.S. Metrics we examined included gross primary productivity (GPP) estimated from eddy covariance (EC) towers and modelled from the Landsat satellite, Landsat NDVI, and vegetation greenness (Green Chromatic Coordinate, GCC) from tower-mounted PhenoCams for 2017 and 2018. Overall, our analysis compared production dynamics estimated from three independent ground and remote platforms using data for 34 agricultural sites constituting 51 site-years of co-located time series. Pairwise sensor comparisons across all four metrics revealed stronger correlation and lower root mean square error (RMSE) between end of season (EOS) dates (Pearson R ranged from 0.6 to 0.7 and RMSE from 32.5 to 67.8) than start of season (SOS) dates (0.46 to 0.69 and 40.4 to 66.2). Overall, moderate to high correlations between SOS and EOS metrics complemented one another except at some lower productivity grazing land sites where estimating SOS can be challenging. Growing season length estimates derived from 16-day satellite GPP (179.1 days) were significantly longer than those from PhenoCam G CC (70.4 days, p adj < 0.0001) and EC GPP (79.6 days, p adj < 0.0001). Landscape heterogeneity did not explain differences in SOS and EOS estimates. Annual integrated estimates of productivity from EC GPP and PhenoCam G CC diverged from those estimated by Landsat GPP and NDVI at sites where annual production exceeds 1000 gC/m –2 yr –1 . Based on our results, we developed a “metric assessment framework” that articulates where and how metrics from satellite, eddy covariance and PhenoCams complement, diverge from, or are redundant with one another. The framework was designed to optimize instrumentation selection for monitoring, modeling, and forecasting ecosystem functioning with the ultimate goal of informing decision-making by land managers, policy-makers, and industry leaders working at multiple scales.

54 ENVIRONMENTAL SCIENCES↗

S&TR Jan/Feb 2025 Partnerships Issue

At Lawrence Livermore National Laboratory, we focus on science and technology research to ensure our nation’s security. We also apply that expertise to solve other important national problems in energy, bioscience, and the environment. Science & Technology Review is published eight times a year to communicate, to a broad audience, the Laboratory’s scientific and technological accomplishments in fulfilling its primary missions. The publication’s goal is to help readers understand these accomplishments and appreciate their value to the individual citizen, the nation, and the world

99 GENERAL AND MISCELLANEOUS↗

Using stable isotopes to inform water resource management in forested and agricultural ecosystems

Present and future climatic trends are expected to markedly alter water fluxes and stores in the hydrologic cycle. In addition, water demand continues to grow due to increased human use and a growing population. Sustainably managing water resources requires a thorough understanding of water storage and flow in natural, agricultural, and urban ecosystems. Measurements of stable isotopes of water (hydrogen and oxygen) in the water cycle (atmosphere, soils, plants, surface water, and groundwater) can provide information on the transport pathways, sourcing, dynamics, ages, and storage pools of water that is difficult to obtain with other techniques. However, the potential of these techniques for practical questions has not been fully exploited yet. Here, we outline the benefits and limitations of potential applications of stable isotope methods useful to water managers, farmers, and other stakeholders. We also describe several case studies demonstrating how stable isotopes of water can support water management decision-making. Finally, we propose a workflow that guides users through a sequence of decisions required to apply stable isotope methods to examples of water management issues. We call for ongoing dialogue and a stronger connection between water management stakeholders and water stable isotope practitioners to identify the most pressing issues and develop best-practice guidelines to apply these techniques.

54 ENVIRONMENTAL SCIENCES↗

High Performance Computing Facility Operational Assessment 2022: Oak Ridge Leadership Computing Facility

The Oak Ridge Leadership Computing Facility (OLCF) was established to accelerate scientific discovery by providing world-leading computational performance and advanced data infrastructure. As a US Department of Energy (DOE) Office of Science user facility, the OLCF has managed the successful deployment and operation of a succession of leadership-class resources dedicated to open science. In addition to these resources, the OLCF staff continually strive to develop innovative processes and technologies, improve security, and empower users through allocation management and comprehensive user support and training. These efforts support the advancement of science by the OLCF users and benefit high-performance computing (HPC) facilities around the world. In calendar year (CY) 2022, the OLCF supported 1,681 users and 570 projects and exceeded all targets for user satisfaction. The facility received an average satisfaction score of 4.6 out of 5 on the annual user survey, and 96% of respondents reported a high satisfaction rate with the OLCF overall. Of the 3,212 user tickets submitted in CY 2022, OLCF staff resolved 97% within 3 business days. The facility also introduced several new services for users this year, including weekly virtual office hours with subject matter experts from ORNL and vendor partners; new views in MyOLCF that allow users to analyze allocation and compute usage for a project; the ability to build and run containers on Summit; and improved data visualization support and training resources.

97 MATHEMATICS AND COMPUTING↗

US Department of Energy, Office of Science, High-Performance Computing Facility: 2023 Operational Assessment Oak Ridge Leadership Computing Facility

The Oak Ridge Leadership Computing Facility (OLCF) was established to accelerate scientific discovery by providing world-leading computational performance and advanced data infrastructure. As a US Department of Energy (DOE) Office of Science user facility, the OLCF has managed the successful deployment and operation of a succession of leadership-class resources dedicated to open science. In addition to these resources, the OLCF staff continually strive to develop innovative processes and technologies, improve security, and empower users through effective allocation management and comprehensive user support and training. These efforts support the advancement of science by the OLCF users and benefit high-performance computing (HPC) facilities around the world. In calendar year (CY) 2023, the OLCF supported 1,676 users and 598 projects and exceeded all targets for user satisfaction. The facility received an average satisfaction score of 4.52 out of 5 on the annual user survey, and 94% of respondents reported a high satisfaction rate with the OLCF overall. Of the 3,619 user tickets submitted in CY 2023, OLCF staff resolved 97% within 3 business days. The facility opened Frontier to full scientific operations this year. Two projects conducted on Frontier received the Association for Computing Machinery (ACM) Gordon Bell Prize and the Gordon Bell Special Prize for Climate Modeling, and a third earned a nomination as a Gordon Bell Prize finalist. The facility’s previous flagship machine, Summit, gained new life and was extended through 2024 in part to help provide resources to the Integrated Research Infrastructure (IRI) projects and the National Artificial Intelligence Research Resource (NAIRR) pilot program. The facility instantiated an Advanced Computing Ecosystem testbed in part to support IRI workflows. OLCF made interactivity easier and more accessible to users than ever through tools like Jupyter notebooks and workflows.

97 MATHEMATICS AND COMPUTING↗

US Department of Energy, Office of Science, High-Performance Computing Facility 2024 Operational Assessment Oak Ridge Leadership Computing Facility

The Oak Ridge Leadership Computing Facility (OLCF) was established to accelerate scientific discovery by providing world-leading computational performance and advanced data infrastructure to the US Department of Energy (DOE) computing community. As a DOE Office of Science user facility, the OLCF has managed the successful deployment and operation of a succession of leadership-class resources dedicated to open science. In addition to these resources, the OLCF staff continually strive to develop innovative processes and technologies, improve security, and empower users through effective allocation management and comprehensive user support and training. These efforts support the advancement of science by the OLCF users and benefit high-performance computing (HPC) facilities around the world.

97 MATHEMATICS AND COMPUTING↗