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DOE OSTI2021

Five key aspects of metaproteomics as a tool to understand functional interactions in host-associated microbiomes

Host-associated microbial communities (microbiomes) play critical roles in human, animal, and plant health and development. However, interactions between the host, members of the microbiome, and invading pathogens are in most cases still poorly understood. Such interactions are multidimensional and can alter the taxonomic composition and/or the functional metabolic activities of the microbiome in response to disease or treatment conditions. For example, after 2 days of antibiotic treatment, the mouse gut microbiome is altered and more susceptible to invasion by the pathogen Clostridioides difficile. Studies of these multidimensional interactions have been fueled by the ability to use high-throughput sequencing of phylogenetic marker genes to profile microbial community composition and shotgun metagenomics to profile functional potential. However, many protein-coding genes predicted from metagenomes are not necessarily expressed under a given condition, and thus, it is difficult to assess the activities and functional interactions in microbial communities based on DNA sequencing data alone. The physiological and pathological processes expressed in these communities under specific conditions are better reflected by the abundances of transcripts or proteins. In this Pearl, we provide a brief introduction to metaproteomics, which is a tool for the large-scale analysis of proteins in microbiomes that allows researchers to address a diversity of questions related to functions and interactions in microbiomes. The term “metaproteomics” was first used in 2004 for “the large-scale characterization of the entire protein complement of environmental microbiota at a given point in time”, and since then, a large array of metaproteomics approaches have been developed. Our objective in this Pearl is to highlight what we feel are 5 essential elements to be considered for a metaproteomics research campaign and to introduce nonexpert readers to the topic without going into too much technical detail.

59 BASIC BIOLOGICAL SCIENCES↗

NASA NTRS2019

NASA GIBS and Worldview: Visualizing NASA's Earth Science Data for All to Explore

For more than 20 years, the NASA Earth Observing System (EOS) has operated dozens of remote sensing satellites collecting nearly 15 Petabytes of data that span thousands of science parameters. Within these observations are keys the Earth Scientists have used to unlock many discoveries that we now understand about our planet. Also contained within these observations are a myriad of opportunities for learning and education. The challenge is making them accessible to educators and students in intuitive and simple ways so that effort can be spent on lesson enrichment and not overcoming technical hurdles.The NASA Global Imagery Browse Services (GIBS) system and NASA Worldview interactive mapping site provide a unique view into EOS data through daily full resolution visualizations of hundreds of Earth science parameters. For many of these parameters, visualizations are available within hours of acquisition from the satellite. For others, visualizations are available for the entire mission of the satellite. Accompanying the visualizations are visual aids such as color legends, place names, and orbit tracks. By using these visualizations, educators and students can observe natural phenomena that enrich a scientific education.This presentation will provide an overview of the visualizations available in NASA GIBS and Worldview and how they are accessed. Specific attention will be given to the newer capabilities and accomplishments, including: Support for geostationary sub-daily visualizations, Enhanced support for vector-based visualizations, Improved Worldview tour and snapshot capabilities, New imagery products across a growing set of scientific areas.

Cechini, Matthew↗

DOE OSTI2023

RCSB Protein Data Bank: visualizing groups of experimentally determined PDB structures alongside computed structure models of proteins

Recent advances in Artificial Intelligence and Machine Learning (e.g., AlphaFold, RosettaFold, and ESMFold) enable prediction of three-dimensional (3D) protein structures from amino acid sequences alone at accuracies comparable to lower-resolution experimental methods. These tools have been employed to predict structures across entire proteomes and the results of large-scale metagenomic sequence studies, yielding an exponential increase in available biomolecular 3D structural information. Given the enormous volume of this newly computed biostructure data, there is an urgent need for robust tools to manage, search, cluster, and visualize large collections of structures. Equally important is the capability to efficiently summarize and visualize metadata, biological/biochemical annotations, and structural features, particularly when working with vast numbers of protein structures of both experimental origin from the Protein Data Bank (PDB) and computationally-predicted models. Moreover, researchers require advanced visualization techniques that support interactive exploration of multiple sequences and structural alignments. This paper introduces a suite of tools provided on the RCSB PDB research-focused web portal RCSB. org, tailor-made for efficient management, search, organization, and visualization of this burgeoning corpus of 3D macromolecular structure data.

3D visualization↗

DOE OSTI2025

Immersive Scientific Visualization of Molten-Salt Reactor Waste Characteristics Using Virtual Reality

Immersive visualization is changing how we explore, communicate, and understand complex scientific systems. In nuclear energy, an area in which data are often multidimensional, time-dependent, and difficult to interpret, virtual reality (VR) represents a powerful and intuitive informational medium. This work introduces a VR-based platform that visualizes the post-shutdown behavior and waste management lifecycle of molten-salt reactors (MSRs), a next-generation reactor type with unique operational and safety characteristics. The platform, built in Unity, is streamed on the Meta Quest 3 headset. It transforms high-fidelity simulation data into an interactive, immersive experience. Users can explore time-dependent reactor characteristics such as nuclide decay, which is a key factor for evaluating reactor waste strategies. The datasets were generated using the MOOSE (Multiphysics Object-Oriented Simulation Environment) framework and then processed through ParaView scripting for smooth integration into Unity. From a visualization standpoint, the platform emphasizes spatial storytelling, temporal exploration, and user-centered interaction. Users can navigate 3D reactor geometries, slice through volumetric data, and manipulate time to observe how physical phenomena evolve. Real-scale rendering and embodied interaction make the experience feel tangible. The interface is designed to be accessible, even to those without nuclear or simulation expertise. This lowers the barrier for stakeholders, policymakers, and the general public, while still supporting expert analysis and collaborative decision-making. This work shows how immersive visualization can function as both a scientific tool and a communication interface. By integrating simulation, processing, and visualization into a cohesive workflow, we offer a scalable framework for immersive scientific storytelling. The modular design supports future extensions to other reactor types and lifecycle stages, from shutdown to long-term storage, making the platform adaptable for both research and outreach.

99 - GENERAL AND MISCELLANEOUS↗

NASA NTRS1989

Visualization of three-dimensional CFD solutions

The implementation is described of the FLOWVIS flow visualization package on a graphics supercomputer that provides real-time interactive investigation of three-dimensional CFD solutions on structured and unstructured meshes. The data structures are briefly described and the methods of visualizing flow fields are examined, including surface plots, particle paths, and planar displays in the flow field. Preliminary results using the package and work in progress are discussed.

Modiano, David L.↗

NASA NTRS1992

SAVS: A Space Analysis and Visualization System

We propose to develop, test, demonstrate, and deliver to NASA a powerful and versatile data acquisition, manipulation, analysis and visualization system which will enhance scientific capabilities in the display and interpretation of diverse and distributed data within an integrated user-friendly environment. Our approach exploits existing technologies and combines three major elements into an easy-to-use interactive package: (1) innovative visualization software; (2) advanced database techniques; and (3) a rich set of mathematical and image processing tools. Visualization capabilities will include one-, two-, and three-dimensional displays, along with animation, compression, warping and slicing functions. Analysis tools will include generic mathematical and statistical techniques along with the ability to use large scale models for interactive interpretation of large volume data sets. Our system will be implemented on Sun and DEC UNIX workstations and on the Stardent Graphics Super computer. Our final deliverable will include complete documentation and a NASA/NSF-CDAW/SUNDIAL campaign demonstration.

Szuszczewicz, Edward P.↗

NASA NTRS1993

SAVS: A Space Analysis and Visualization System

We propose to develop, test, demonstrate, and deliver to NASA a powerful and versatile data acquisition, manipulation, analysis and visualization system which will enhance scientific capabilities in the display and interpretation of diverse and distributed data within an integrated user-friendly environment. Our approach exploits existing technologies and combines three major elements into an easy-to-use interactive package: (1) innovative visualization software; (2) advanced database techniques; and (3) a rich set of mathematical and image processing tools. Visualization capabilities will include one-, two-, and three-dimensinal displays, along with animation, compression, warping and slicing functions. Analysis tools will include generic mathematical and statistical techniques along with the ability to use large scale models for interactive interpretation of large volume data sets. Our system will be implemented on Sun and EC UNIX workstations and on the Stardent Graphics Supercomputer. Our final deliverable will include complete documentation and a NASA/NSF-CDAW/SUNDIAL campaign demonstration.

Szuszczewicz, Edward P.↗

DOE OSTI2017

CPU Volume Rendering of Adaptive Mesh Refinement Data

Adaptive Mesh Refinement (AMR) methods are widespread in scientific computing, and visualizing the resulting data with efficient and accurate rendering methods can be vital for enabling interactive data exploration. In this work, we detail a comprehensive solution for directly volume rendering block-structured (Berger-Colella) AMR data in the OSPRay interactive CPU ray tracing framework. In particular, we contribute a general method for representing and traversing AMR data using a kd-tree structure, and four different reconstruction options, one of which in particular (the basis function approach) is novel compared to existing methods. Here, we demonstrate our system on two types of block-structured AMR data and compressed scalar field data, and show how it can be easily used in existing production-ready applications through a prototypical integration in the widely used visualization program ParaView.

97 MATHEMATICS AND COMPUTING↗

DOE OSTI2018

Rejoinder to “Graphics to facilitate informative discussion and team decision-making”

We would like to thank Dr Dae-Heung Jang and Dr Jennifer Van Mullekom for their thoughtful discussions. We are encouraged that they share our vision for highlighting and expanding the role of graphics for improving team discussion and decision-making. Here we would like to respond to several comments that they made in their discussions: (1) how the availability of the third dimension in graphics can improve team members' ability to properly visualize and connect with the data, (2) the importance of developing dynamic and interactive graphics to allow exploration of questions as they emerge during the discussion, (3) the role of process and relationships in helping reach good decisions based on the developed objectives, and (4) the benefits of building a body of case studies on which those new to the methods can draw understanding.

99 GENERAL AND MISCELLANEOUS↗

DOE OSTI2025

Applications of visualization technology in the structural sciences

The structural sciences are undergoing a transformation driven by advancements in visualization technologies that aid researchers in understanding and communicating experimental data from complex molecular systems. New applications of integrative structural biological and biophysical approaches add a wide variety of complementary information from a broad range of scientific disciplines. These approaches extend structural biophysical methodologies to enable research by the incorporation of a variety of data streams and utilization of tools like molecular graphics, virtual reality, and machine learning. To redefine how structural data—particularly from cryo-electron microscopy and x-ray crystallography—are fed forward for scientific exploration and communication, the advances in tools for data visualization and interpretation have been critical. By bringing molecular systems into an interactive three-dimensional space, these novel technologies enhance research workflows, facilitate structure-based drug design, and create engaging educational experiences. Taken together, these visualization innovations are essential tools for advancing the field by making concepts more accessible and compelling.

Eng, Edward T. [New York Structural Biology Center↗

DOE OSTI2016

Visualization and Analysis for Near-Real-Time Decision Making in Distributed Workflows

Data driven science is becoming increasingly more common, complex, and is placing tremendous stresses on visualization and analysis frameworks. Data sources producing 10GB per second (and more) are becoming increasingly commonplace in both simulation, sensor and experimental sciences. These data sources, which are often distributed around the world, must be analyzed by teams of scientists that are also distributed. Enabling scientists to view, query and interact with such large volumes of data in near-real-time requires a rich fusion of visualization and analysis techniques, middleware and workflow systems. Here, this paper discusses initial research into visualization and analysis of distributed data workflows that enables scientists to make near-real-time decisions of large volumes of time varying data.

97 MATHEMATICS AND COMPUTING↗

NASA NTRS1992

Visualization of second order tensor fields and matrix data

We present a study of the visualization of 3-D second order tensor fields and matrix data. The general problem of visualizing unsymmetric real or complex Hermitian second order tensor fields can be reduced to the simultaneous visualization of a real and symmetric second order tensor field and a real vector field. As opposed to the discrete iconic techniques commonly used in multivariate data visualization, the emphasis is on exploiting the mathematical properties of tensor fields in order to facilitate their visualization and to produce a continuous representation of the data. We focus on interactively sensing and exploring real and symmetric second order tensor data by generalizing the vector notion of streamline to the tensor concept of hyperstreamline. We stress the importance of a structural analysis of the data field analogous to the techniques of vector field topology extraction in order to obtain a unique and objective representation of second order tensor fields.

Delmarcelle, Thierry↗

NASA NTRS1992

MOSAIC: Software for creating mosaics from collections of images

We have developed a powerful, versatile image processing and analysis software package called MOSAIC, designed specifically for the manipulation of digital astronomical image data obtained with (but not limited to) two-dimensional array detectors. The software package is implemented using the Interactive Data Language (IDL), and incorporates new methods for processing, calibration, analysis, and visualization of astronomical image data, stressing effective methods for the creation of mosaic images from collections of individual exposures, while at the same time preserving the photometric integrity of the original data. Since IDL is available on many computers, the MOSAIC software runs on most UNIX and VAX workstations with the X-Windows or Sun View graphics interface.

Varosi, F.↗

NASA NTRS2006

Using Dissimilarity Metrics to Identify Interesting Designs

A computer program helps to blend the power of automated-search software, which is able to generate large numbers of design solutions, with the insight of expert designers, who are able to identify preferred designs but do not have time to examine all the solutions. From among the many automated solutions to a given design problem, the program selects a smaller number of solutions that are worthy of scrutiny by the experts in the sense that they are sufficiently dissimilar from each other. The program makes the selection in an interactive process that involves a sequence of data-mining steps interspersed with visual displays of results of these steps to the experts. At crucial points between steps, the experts provide directives to guide the process. The program uses heuristic search techniques to identify nearly optimal design solutions and uses dissimilarity metrics defined by the experts to characterize the degree to which solutions are interestingly different. The search, data-mining, and visualization features of the program were derived from previously developed risk-management software used to support a risk-centric design methodology

Feather, Martin↗

NASA NTRS2019

NASA GES DISC Giovanni: Current and Future

Giovanni (Geospatial Interactive Online Visualization and Analysis Infrastructure), developed by the NASA Goddard Earth Sciences Data and Information Services Center (GES DISC), has established a reputation among NASA users for easy access, analysis, and visualization of NASA Earth science data. Currently, Giovanni supports over 1900 variables in eight disciplinary areas. Like any other enterprise application, Giovanni faces big data challenges, such as servicing increasingly large data volumes and more complex data types, while at the same time addressing the demands of a more diverse user community, e.g., placing requests for long-term time series from multiple spatially and temporally dense data records. I will present how Giovanni has been evolving from an on-premises, monolithic software application towards a cloud-enabled implementation to address these challenges.

Analytics↗

NASA NTRSDate not supplied

RadLab: A Comprehensive Database and Graphical and Programming Interfaces for Space Radiation Data

RadLab, a component of the NASA Open Science Data Repository (OSDR), is a database of radiation measurements from multiple instruments and spacecraft that provides visual and programmatic interfaces for interrogation and retrieval of these data. The attributes of data available through RadLab include spacecraft, types of radiation sensing instruments, locations within the spacecraft (e.g. ISS modules), associated celestial bodies, trajectories, and spacecraft coordinates; the primary type of data is the absorbed dose rate, as well as flux and dose equivalent rate where available. The application programming interface (API) implements a request syntax for retrieval of timestamped data filtered by various combinations of such attributes; the graphical user interface (GUI) extends this functionality with visualizations (time series plots, comparison plots, geospatial visualizations) which provide easy means to assess data availability, iteratively refine search parameters, interactively inspect the data, and export target data subsets. Datasets are continuously being added to the RadLab database as part of the rolling release process. Investigators from multiple countries, including the US, Canada, Germany, Bulgaria, Hungary, Italy, Japan, Russia and the Czech Republic, have committed to provide data from their instruments in and beyond low Earth orbit. The current release contains datasets provided by US and international collaborators and includes readings from multiple modules of the ISS, the BioSentinel CubeSat, Chang’e 4, the Lunar Reconnaissance Orbiter, the ExoMars Orbiter, and the Curiosity rover. Datasets are associated with respective RadLab knowledgebase articles which include instrument descriptions and provide bibliographical references. RadLab aims to provide a comprehensive, dynamic compendium of space radiation data, enabling the scientific community to perform analyses of data from multiple detectors and to determine the radiation environment of research missions and experiments. Some of its applications include inference of absorbed radiation dose for NASA GeneLab payloads, and training predictive models as part of the 2024 FDL-X challenge. The platform is actively expanding and seeking additional data, with plans to also cover past (e.g. Shuttle, Mir) and future (e.g. Artemis) missions. The RadLab Working Group has been created to aid in this process as well as to foster collaborations among data contributors and users, to develop standards for data harmonization, and to guide the development of the platform, with the goal to establish the use of RadLab in space radiation research and to advance our understanding of the radiation environment in outer space.

Kirill Grigorev↗

NASA NTRSDate not supplied

RadLab: A Comprehensive Database and Graphical and Programming Interfaces for Space Radiation Data

Kirill Grigorev↗

NASA NTRS1999

Visualization Co-Processing of a CFD Simulation

OVERFLOW, a widely used CFD simulation code, is combined with a visualization system, pV3, to experiment with an environment for simulation/visualization co-processing on a SGI Origin 2000 computer(O2K) system. The shared memory version of the solver is used with the O2K 'pfa' preprocessor invoked to automatically discover parallelism in the source code. No other explicit parallelism is enabled. In order to study the scaling and performance of the visualization co-processing system, sample runs are made with different processor groups in the range of 1 to 254 processors. The data exchange between the visualization system and the simulation system is rapid enough for user interactivity when the problem size is small. This shared memory version of OVERFLOW, with minimal parallelization, does not scale well to an increasing number of available processors. The visualization task takes about 18 to 30% of the total processing time and does not appear to be a major contributor to the poor scaling. Improper load balancing and inter-processor communication overhead are contributors to this poor performance. Work is in progress which is aimed at obtaining improved parallel performance of the solver and removing the limitations of serial data transfer to pV3 by examining various parallelization/communication strategies, including the use of the explicit message passing.

Vaziri, Arsi↗