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All sources NASA NTRS DOE OSTI

DOE OSTI2022

Open Reproducible Electron Microscopy Data Analysis

Electron microscopy (EM) is a cornerstone technique in the materials and biological sciences capable of imaging structures at nano- to atomic-scale resolution. Advances in technologies mean that one acquires datasets at increasing data rates and sizes. These advancements present enormous opportunities for researchers to understand complex systems. However, processing the resulting large-scale, complex data in a reproducible and shareable way is a real challenge for researchers. The building, managing, and maintaining complex workflows in a reproducible manner requires extensive knowledge in several areas outside the researchers’ core skill sets, such as software engineering, data science, and high-performance computing (HPC). Our work demonstrates an innovative approach to solving these problems, enabling reproducible EM data analysis through container encapsulated pipelines. Using modern container technologies, we encapsulate processing elements and connect them using shared memory. We expose user-friendly, advanced algorithms and tools to allow end users to utilize without expert programming skills. The platform enables reproducible, scalable, shareable pipelines for the analysis and visualization of EM data. Focusing on interoperability, we leverage the DOE and other agencies’ existing investments to provide a powerful software platform for EM data analysis.

Harris, Christopher↗

NASA NTRS2006

Standard Lunar Regolith Simulants for Space Resource Utilization Technologies Development: Effects of Materials Choices

As NASA turns its exploration ambitions towards the Moon once again, the research and development of new technologies for lunar operations face the challenge of meeting the milestones of a fastpace schedule, reminiscent of the 1960's Apollo program. While the lunar samples returned by the Apollo and Luna missions have revealed much about the Moon, these priceless materials exist in too scarce quantities to be used for technology development and testing. The need for mineral materials chosen to simulate the characteristics of lunar regoliths is a pressing issue that is being addressed today through the collaboration of scientists, engineers and NASA program managers. The issue of reproducing the properties of lunar regolith for research and technology development purposes was addressed by the recently held 2005 Workshop on Lunar Regolith Simulant Materials at Marshall Space Flight Center. The recommendation of the workshop of establishing standard simulant materials to be used in lunar technology development and testing will be discussed here with an emphasis on space resource utilization. The variety of techniques and the complexity of functional interfaces make these simulant choices critical in space resource utilization.

Sibille, Laurent↗

NASA NTRS2005

Toward a Suite of Standard Lunar Regolith Simulants for NASA's Lunar Missions: Recommendations of the 2005 Workshop of Lunar Regolith Simulant Materials

As NASA turns its exploration ambitions towards the Moon once again, the research and development of new technologies for lunar operations face the challenge of meeting the milestones of a fast-pace schedule, reminiscent of the 1960's Apollo program. While the lunar samples returned by the Apollo and Luna missions have revealed much about the Moon, these priceless materials exist in too scarce quantities to be used for technology development and testing. The need for mineral materials chosen to simulate the characteristics of lunar regoliths is a pressing issue that is being addressed today through the collaboration of scientists, engineers and NASA program managers. The issue of reproducing the properties of lunar regolith for research and technology development purposes was addressed by the recently held Workshop on Lunar Regolith Simulant Materials at Marshall Space Flight Center. The conclusions from the workshop and considerations concerning the feasibility (both technical and programmatic) of producing such materials will be presented here.

Schlagheck, R. A.↗

NASA NTRS2005

Simulant Materials of Lunar Dust: Requirements and feasibility

As NASA turns its exploration ambitions towards the Moon once again, the research and development of new technologies for lunar operations face the challenge of meeting the milestones of a fast-pace schedule, reminiscent of the 1960 s Apollo program. While the lunar samples returned by the Apollo and Luna missions have revealed much about the Moon, these priceless materials exist in too scarce quantities to be used for technology development and testing. The need for mineral materials chosen to simulate the characteristics of lunar regoliths is a pressing issue that must be addressed today through the collaboration of scientists, engineers and program managers. While the larger size fraction of the lunar regolith has been reproduced in several simulants in the past, little attention has been paid to the fines fraction, commonly refered to as lunar dust. As reported by McKay, this fraction of the lunar regolith below 20 microns can represent upto 30% by mass of the total regolith mass. The issue of reproducing the properties of these fines for research and technology development purposes was addressed by the recently held Workshop on Lunar Regolith Simulant Materials at Marshall Space Flight Center. Preliminary conclusions from the workshop and con- side-rations concerning the feasibility of producing such materials will be presented here.

Sibille, L.↗

NASA NTRS2005

The Status of Simulant Materials of Lunar Regolith: Requirements, Feasibility, and Recommendations

Introduction: As NASA turns its exploration ambitions towards the Moon once again, the research and development of new technologies for lunar operations face the challenge of meeting the milestones of a fast-pace schedule, reminiscent of the 1960 s Apollo program. While the lunar samples returned by the Apollo and Luna missions have revealed much about the Moon, these priceless materials exist in too scarce quantities to be used for technology development and testing. The need for mineral materials chosen to simulate the characteristics of lunar regoliths is a pressing issue that is being addressed today through the collaboration of scientists, engineers and NASA program managers. While the larger size fraction of the lunar regolith has been reproduced in several simulants in the past, little attention has been paid to the fines fraction, commonly refered to as lunar dust. As reported by McKay and Carrier, this fraction of the lunar regolith below 20 microns can represent up to 30% by mass of the total regolith. The issue of reproducing the properties of lunar regolith for research and technology development purposes was addressed by the recently held Workshop on Lunar Regolith Simulant Materials at Marshall Space Flight Center. Preliminary conclusions from the workshop and considerations concerning the feasibility of producing such materials will be presented here.

Sibille, Laurent↗

DOE OSTI2024

Predictive Phenomics Initiative Project Dataset Catalog Collection

The Predictive Phenomics Science & Technology Initiative (PPI) at Pacific Northwest National Laboratory are tackling the grand challenge of understanding and predicting phenotype by identifying the molecular basis of function and enable function-driven design and control of biological systems. Research projects within this initiative are divided into three Thrust Areas (TAs): TA1) Enhancing Multi-Scale Phenomics Measurements, TA2) Identifying Molecular Patterns of Biological Function, and TA3) Computational Methods - Phenotypic Signatures. In efforts to enable discovery, reproducibility, and reuse of PPI-funded digital research data generated or used through the course of the proposed research-funded lifecycles, all corresponding digital data assets conducted under the Laboratory Directed Research and Development Program at PNNL are linked to this PPI dataset catalog collection.

59 BASIC BIOLOGICAL SCIENCES↗

DOE OSTI2024

Predictive Phenomics Initiative Project Dataset Catalog Collection

59 BASIC BIOLOGICAL SCIENCES↗

DOE OSTI2021

MemXCT: Design, Optimization, Scaling, and Reproducibility of X-Ray Tomography Imaging

Here, this work extends our previous research entitled "MemXCT: Memory-centric X-ray CT Reconstruction with Massive Parallelization" that was originally published at SC19 conference (Hidayetoglu et al., 2019) with reproducibility of the computational imaging performance. X-ray computed tomography (XCT) is regularly used at synchrotron light sources to study the internal morphology of materials at high resolution. However, experimental constraints, such as radiation sensitivity, can result in noisy or undersampled measurements. Further, depending on the resolution, sample size and data acquisition rates, the resulting noisy dataset can be in the order of terabytes. Advanced iterative reconstruction techniques can produce high-quality images from noisy measurements, but their computational requirements have made their use an exception rather than the rule. We propose a novel memory-centric approach that avoids redundant computations at the expense of additional memory complexity. We develop a memory-centric iterative reconstruction system, MemXCT, that uses an optimized SpMV implementation with two-level pseudo-Hilbert ordering and multi-stage input buffering. We evaluate MemXCT on various supercomputer architectures involving KNL and GPU. MemXCT can reconstruct a large (11Kx11K) mouse brain tomogram in 10 seconds using 4096 KNL nodes (256K cores). The results presented in our original article at the SC19 were based on large-scale supercomputing resources. The MemXCT application was selected for the Student Cluster Competition (SCC) Reproducibility Challenge and evaluated on a variety of cloud computing resources by universities around the world in the SC20 conference. We summarize the results of the top-ranked SCC Reproducibility Challenge teams and identify the most pertinent measures for ensuring the reproducibility of our experiments in this article.

47 OTHER INSTRUMENTATION↗

DOE OSTI2026

The need for standardization and improved open (meta)data practices in metaproteomics

Metaproteomics enables functional insight into microbial communities by identifying and quantifying proteins in complex samples. Yet, heterogeneous analytical workflows and the lack of standardization across experimental and bioinformatics stages hinder reproducibility and comparability, limiting integration with other omics data. We here present a community-developed reporting checklist tailored to the specific needs of metaproteomics. We also outline current efforts to enable structured and interoperable metadata capture, drawing on standards from proteomics and microbiome research wherever possible. By promoting transparent reporting and advancing metadata practices, our recommendations aim to align metaproteomics more closely with FAIR principles and support reproducible and interoperable research practices.

Armengaud, Jean [Universite Paris-Saclay, France]↗

DOE OSTI2020

Standardized Architecture for a Mega-Biobank Phenomic Library: The Million Veteran Program (MVP)

Electronic health records (EHRs) provide a wealth of data for phenotype development in population health studies, and researchers invest considerable time to curate data elements and validate disease definitions. The ability to reproduce well-defined phenotypes increases data quality, comparability of results and expedites research. In this paper, we present a standardized approach to organize and capture phenotype definitions, resulting in the creation of an open, online repository of phenotypes. This resource captures phenotype development, provenance and process from the Million Veteran Program, a national mega-biobank embedded in the Veterans Health Administration (VHA). To ensure that the repository is searchable, extendable, and sustainable, it is necessary to develop both a proper digital catalog architecture and underlying metadata infrastructure to enable effective management of the data fields required to define each phenotype. Our methods provide a resource for VHA investigators and a roadmap for researchers interested in standardizing their phenotype definitions to increase portability.

Knight, Kathryn↗

DOE OSTI2020

Standardized Architecture for a Mega-Biobank Phenomic Library: The Million Veteran Program (MVP)

Knight, Kathryn↗

DOE OSTI2025

Enhancing occupant behavior representation for interoperability between building information modeling and building energy modeling

Building Performance Simulation (BPS) has been adopted as an essential tool for designing, operating, and retrofitting buildings to optimize energy efficiency throughout the building life cycle. The Green Building XML (gbXML) schema facilitates seamless data exchange between Building Information Modeling (BIM) and Building Energy Modeling (BEM) software tools. However, limited occupant behavior (OB) representation in BIM often leads to inconsistent and inaccurate energy simulation in BEM software. This paper presents 154 systematic enhancements to the existing occupant behavior XML (obXML) schema v1.3.4, initially developed for standardizing OB representation for BEM, to address existing limitations and improve interoperability with BIM models. The enhancements encompass improved integration with BIM models through extended building representations and system operations, expanded support for advanced OB models with additional environmental parameters and mathematical capabilities, and implementation of a standardized model documentation framework. To facilitate seamless data transformation between gbXML and obXML schemas, we developed a publicly available gb-obXML Schema Converter. Three case studies demonstrate the enhanced schema’s capabilities: representation of building information using a two-story office building model, documentation of a window operation behavior model, and validation of the schema converter’s functionality. The enhanced obXML schema v1.4 enables sophisticated modeling of occupant-building interactions while maintaining consistency with industry-standard BIM schemas. The standardized documentation framework facilitates reproducibility and knowledge sharing in the OB research community, while the schema converter automates the integration of building information into OB simulation workflows. These enhancements establish a foundation for more accurate building performance simulation by supporting sophisticated representation of occupant behavior within the BIM-to-BEM simulation workflows.

Chung, Jihoon↗

DOE OSTI2025

Scaled-up fabrication of durable and porous adsorbent-coated minichannels on aluminum for CO 2 separation

A method was developed to fabricate zeolite 13X adsorbent-coated minichannels on aluminum for CO₂ adsorption applications in this study. It emphasizes the innovative use of aluminum as a substrate, which offers airtight assembly, paving the way for highly efficient adsorption systems. An optimized coating process was developed using a slurry of Zeolite 13X, yeast, sugar, and xanthan gum, resulting in durable and highly porous layers that enhance CO₂ capture performance. A PETG peeler was designed to remove the top layer of the yeast-engineered adsorbent coatings, revealing a super porous and foamy structure. The teeth of the peeler were designed and fabricated for high repeatability and rapid prototyping. Breakthrough experiments were conducted on the scaled-up adsorbent bed using gas mixtures of 80% CO₂, 20% N₂, and 20% CO₂, 80% N₂ to represent different industrial scenarios. The performance of the bed was evaluated at flow rates of 160 and 190 cm³ min -1 using a Raman Laser Gas Analyzer (RLGA), demonstrating stable adsorption without degradation across multiple cycles. Computational modeling of integral transport phenomena under the chosen experimental conditions was pursued using gPROMS ProcessBuilder™, and the modeling results were compared with those from the tests for adsorption time, which resulted in an error margin of 2% to 9% for the breakthrough time, confirming the easy reproducibility of the design through modeling. This research advances CO₂ capture technologies by providing an effective and scalable solution for producing aluminum-based adsorbent coated beds, supporting industrial carbon capture efforts.

CO2 capture↗

DOE OSTI2024

Challenges of open data in aquatic sciences: issues faced by data users and data providers

Free use and redistribution of data (i.e., Open Data) increases the reproducibility, transparency, and pace of aquatic sciences research. However, barriers to both data users and data providers may limit the adoption of Open Data practices. Here, we describe common Open Data challenges faced by data users and data providers within the aquatic sciences community (i.e., oceanography, limnology, hydrology, and others). These challenges were synthesized from literature, authors’ experiences, and a broad survey of 174 data users and data providers across academia, government agencies, industry, and other sectors. Through this work, we identified seven main challenges: 1) metadata shortcomings, 2) variable data quality and reusability, 3) open data inaccessibility, 4) lack of standardization, 5) authorship and acknowledgement issues 6) lack of funding, and 7) unequal barriers around the globe. Our key recommendation is to improve resources to advance Open Data practices. This includes dedicated funds for capacity building, hiring and maintaining of skilled personnel, and robust digital infrastructures for preparation, storage, and long-term maintenance of Open Data. Further, to incentivize data sharing we reinforce the need for standardized best practices to handle data acknowledgement and citations for both data users and data providers. We also highlight and discuss regional disparities in resources and research practices within a global perspective.

54 ENVIRONMENTAL SCIENCES↗

NASA NTRS2018

WRF Hindcasts of Cold Front Passages over the ARM Eastern North Atlantic Site: A Sensitivity Study

The present study explores the ability of the Weather Research and Forecasting (WRF) Model to accurately reproduce the passage of extratropical cold fronts at the DOE-ARM Eastern North Atlantic (ENA) observation site on the Azores Islands. An analysis of three case studies is performed in which the impact of the WRF domain size, position of the model boundary relative to the ENA site, grid spacing, and spectral nudging conditions are explored. The results from these case studies indicate that model biases in the timing and duration of cold front passages change with the distance between the model domain boundary and the ENA site. For these three cases, if the western model boundary is further than 1500 km from the site, the front becomes too meridional and fails to reach the site, making 1000 km or 1500 km the optimal distances. In contrast, integrations with small distances (e.g., 500 km) between the site and domain boundaries have inadequate spatial spin-up, i.e. the domain is too small for the model to properly stabilize. For all 3 cases, regardless of domain size, the model has biases in its upper-level circulation that impact the position and timing of the front. However, this issue is most serious for 4000 km2 domains and larger. For these domains, prolonged spectral nudging can correct cold front biases. As such, this analysis provides a framework to optimize the WRF model configuration necessary for a realistic hindcast of a cold front passage at a fixed location centered in a domain as large as computationally possible.

Faycal Lamraoui↗

NASA NTRS2002

Dynamics of Planetary Atmospheres

The PI had nineteen papers either published or in press in 1999 through early 2002. Ten of these (Thomas et al. 1999, Geisler et al. 1999, Vasavada et al. 1999, Little et al. t999, Gierasch et al. 2000, Ingersoll et al. 2000, Thomas et al. 2000, Dyudina et al. 2001, Chang et al. 2001, Wang and Ingersoll 2002) were largely supported by the Mars Global Surveyor project and the Galileo project. The other nine papers were largely supported under this grant, and are listed in boldface below. Six of the nine are research papers. Their titles and abstracts are reproduced below. The New Solar System chapter and the Meteorology at the Millennium chapter are review articles, and the World Book Encyclopedia chapter is a popular article. Their title pages and abstracts are also reproduced below.

Ingersoll, Andrew P.↗

NASA NTRS2017

Time and Measurement Days

Questions in data analysis involving the concepts of time and measurement are often pushed into the background or reserved for a philosophical discussion. Some examples are: a) Is causality a consequence of the laws of physics, or can the arrow of time be reversed? b) Can we determine the arrow of time of an event? c) Do we need the continuum hypothesis for the underlying function in any measurement process? d) Can we say anything about the analyticity of the underlying process of an event? e) Would it be valid to model a non-analytical process as function of time? f) What are the implications of all these questions for classical Fourier techniques? However, in the age of big data gathered either from space missions supplying ultra-precise long time series, or e.g. LIGO data from the ground, the moment to bring these questions to the foreground seems arrived. The limitations of our understanding of some fundamental processes is emphasized by the lack of solution for problems open for more than 2 decades, such as the non-detection of solar g-modes, or the modal identification of main sequence stellar pulsators like delta Scuti stars. Flicker noise or 1/f noise, for example, attributed in solar-like stars to granulation, is analyzed mostly only to apply noise reduction techniques, neither considering the classical problem of 1/f noise that was introduced a 100 years ago, nor taking into account ergodic or non-ergodic solutions that make inapplicable spectral analysis techniques in practice. This topic was discussed by Nicholas W. Watkins during the ITISE meeting held in Granada in 2016. There he presented preliminary results of his research on Mandelbrot's related work. We reproduce here his quotation of Mandelbrot (1999) "There is a sharp contrast between a highly anomalous ("non-white") noise that proceeds in ordinary clock time and a noise whose principal anomaly is that it is restricted to fractal time", suggesting a connection with the above proposed topics that could be phrased as the following additional questions:a) Is self-organized criticality (SOC) frequent in astrophysical phenomena? b) Could all fractals in nature be considered stochastic? c) Could we establish mathematical/physical relationships between chaotic and fractal behaviors in time series? d) Could the differences between fractals and chaos in terms of analyticity be used to understand the residuals of the fitting of stellar light curves? In this meeting we would like to approximate these problems from a holistic and multidisciplinary perspective, taking into account not only technical issues but also the deeper implications. In particular the concept of connectivity (introduced in Pascual-Granado et al. A&A, 2015) could be used to implement, within the framework of ARMA processes, an "arrow of time" (see attached document), and so studying the possible implications in the concept of time as envisaged by Watkins.

data analysis↗

DOE OSTI2025

PQML: Enabling the Predictive Reproducibility on NISQ Machines for Quantum ML Applications

Quantum computing represents a groundbreaking approach to high-performance computing. In recent years, quantum computers have progressed from single-qubit processors to systems boasting over 400 qubits. The presence of such a large number of qubits offers significant advantages, including enhanced computational speed—a capability beyond classical computing methods. However, the current stage of quantum computing is referred to as the noisy intermediate-scale quantum (NISQ) era. The existence of noise in this era presents challenges in testing quantum computing applications, leading to considerable variance in application results. Furthermore, the diverse noise characteristics observed across different machines exacerbate this issue, complicating the selection of the appropriate machine for application execution. In response to these challenges, we introduce our Predictive Quantum Machine Learning (PQML) tool. This tool is designed to predict outcomes when executing identical quantum machine learning applications—specifically, a critical suite of variational quantum algorithms—across various quantum computers during the NISQ era. This effort relies on data collected over a 12-month period. To the best of our knowledge, this study represents the first attempt to ensure reproducibility across quantum computers for complex circuits. Additionally, we have developed a model capable of forecasting the accuracy of quantum computers for variational quantum algorithms, with a particular emphasis on quantum machine learning as a case study.

Senapati, Priyabrata [Kent State University]↗