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At least 217 records · Page 12

“MS-Ready” structures for non-targeted high-resolution mass spectrometry screening studies

Chemical database searching has become a fxture in many non-targeted identifcation workfows based on highresolution mass spectrometry (HRMS). However, the form of a chemical structure observed in HRMS does not always match the form stored in a database (e.g., the neutral form versus a salt; one component of a mixture rather than the mixture form used in a consumer product). Linking the form of a structure observed via HRMS to its related form(s) within a database will enable the return of all relevant variants of a structure, as well as the related metadata, in a single query. A Konstanz Information Miner (KNIME) workfow has been developed to produce structural representations observed using HRMS (“MS-Ready structures”) and links them to those stored in a database. These MS-Ready structures, and associated mappings to the full chemical representations, are surfaced via the US EPA’s Chemistry Dashboard (https://comptox.epa.gov/dashboard/). This article describes the workfow for the generation and linking of ~700,000 MS-Ready structures (derived from ~760,000 original structures) as well as download, search and export capabilities to serve structure identifcation using HRMS. The importance of this form of structural representation for HRMS is demonstrated with several examples, including integration with the in silico fragmentation software application MetFrag. The structures, search, download and export functionality are all available through the CompTox Chemistry Dashboard, while the MetFrag implementation can be viewed at https://msbi.ipb-halle.de/MetFragBeta/.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

QUEST/Ada (Query Utility Environment for Software Testing of Ada): The development of a prgram analysis environment for Ada, task 1, phase 2

The results of research and development efforts are described for Task one, Phase two of a general project entitled The Development of a Program Analysis Environment for Ada. The scope of this task includes the design and development of a prototype system for testing Ada software modules at the unit level. The system is called Query Utility Environment for Software Testing of Ada (QUEST/Ada). The prototype for condition coverage provides a platform that implements expert system interaction with program testing. The expert system can modify data in the instrument source code in order to achieve coverage goals. Given this initial prototype, it is possible to evaluate the rule base in order to develop improved rules for test case generation. The goals of Phase two are the following: (1) to continue to develop and improve the current user interface to support the other goals of this research effort (i.e., those related to improved testing efficiency and increased code reliable); (2) to develop and empirically evaluate a succession of alternative rule bases for the test case generator such that the expert system achieves coverage in a more efficient manner; and (3) to extend the concepts of the current test environment to address the issues of Ada concurrency.

Brown, David B.↗

Nonintrusive projection-based reduced order modeling using stable learned differential operators

Nonintrusive projection-based reduced order models (ROMs) are essential for dynamics prediction in multi-query applications where underlying governing equations are known but the access to the source of the underlying full order model (FOM) is unavailable; that is, FOM is a glass-box. This article proposes a learn-then-project approach for nonintrusive model reduction. In the first step of this approach, high-dimensional stable sparse learned differential operators (S-LDOs) are determined using the generated data. In the second step, the ordinary differential equations, comprising these S-LDOs, are used with suitable dimensionality reduction and low-dimensional subspace projection methods to provide equations for the evolution of reduced states. This approach allows easy integration into the existing intrusive ROM framework to enable nonintrusive model reduction while allowing the use of Petrov–Galerkin projections. The applicability of the proposed approach is demonstrated for Galerkin and LSPG projection-based ROMs through four numerical experiments: 1-D scalar advection, 1-D Burgers, 2-D scalar advection and 1-D scalar advection–diffusion–reaction equations. In conclusion, the results indicate that the proposed nonintrusive ROM strategy provides accurate and stable dynamics prediction.

42 ENGINEERING↗

PanViz: interactive visualization of the structure of functionally annotated pangenomes

Summary: PanViz is a novel, interactive, visualization tool for pangenome analysis. PanViz allows visualization of changes in gene group (groups of similar genes across genomes) classification as different subsets of pangenomes are selected, as well as comparisons of individual genomes to pangenomes with gene ontology based navigation of gene groups. Furthermore it allows for rich and complex visual querying of gene groups in the pangenome. PanViz visualizations require no external programs and are easily sharable, allowing for rapid pangenome analyses. Availability and Implementation: PanViz is written entirely in JavaScript and is available on https:// github.com/thomasp85/PanViz. A companion R package that facilitates the creation of PanViz visualizations from a range of data formats is released through Bioconductor and is available at https:// bioconductor.org/packages/PanViz Generator.

59 BASIC BIOLOGICAL SCIENCES↗

Uniform Data Access Using GXD

This paper gives an overview of GXD, a framework facilitating publication and use of data from diverse data sources. GXD defines an object-oriented data model designed to represent a wide range of things including data, its metadata, resources and query results. GXD also defines a data transport language. a dialect of XML, for representing instances of the data model. This language allows for a wide range of data source implementations by supporting both the direct incorporation of data and the specification of data by various rules. The GXD software library, proto-typed in Java, includes client and server runtimes. The server runtime facilitates the generation of entities containing data encoded in the GXD transport language. The GXD client runtime interprets these entities (potentially from many data sources) to create an illusion of a globally interconnected data space, one that is independent of data source location and implementation.

Vanderbilt, Peter↗

Automated Rocket Propulsion Test Management

The Rocket Propulsion Test-Automated Management System provides a central location for managing activities associated with Rocket Propulsion Test Management Board, National Rocket Propulsion Test Alliance, and the Senior Steering Group business management activities. A set of authorized users, both on-site and off-site with regard to Stennis Space Center (SSC), can access the system through a Web interface. Web-based forms are used for user input with generation and electronic distribution of reports easily accessible. Major functions managed by this software include meeting agenda management, meeting minutes, action requests, action items, directives, and recommendations. Additional functions include electronic review, approval, and signatures. A repository/library of documents is available for users, and all items are tracked in the system by unique identification numbers and status (open, closed, percent complete, etc.). The system also provides queries and version control for input of all items.

Walters, Ian↗

From natural language to control signals: a conceptual framework for semantic channel finding in complex experimental infrastructure

Modern experimental platforms such as particle accelerators, fusion devices, telescopes, and industrial process control systems expose tens to hundreds of thousands of control and diagnostic channels, accumulated over decades of hardware evolution. Operators and AI systems alike depend on informal expert knowledge, inconsistent naming conventions, and scattered documentation to locate the signals required for monitoring, troubleshooting, and automated control, creating a persistent bottleneck for reliability, scalability, and emerging language-model-driven interfaces. We formalize semantic channel finding, the task of mapping natural-language intent to concrete control-system signals, as a general problem in complex experimental infrastructure, and introduce a four-paradigm conceptual framework to guide architecture selection based on facility-specific data regimes. The paradigms span (i) direct in-context lookup over small, curated channel dictionaries, (ii) constrained hierarchical navigation through structured trees, (iii) interactive agent exploration using iterative reasoning and tool-based database queries, and (iv) ontology-grounded semantic search that decouples channel meaning from facility-specific naming conventions. We demonstrate the practical feasibility of each paradigm through proof-of-concept implementations at four operational facilities spanning two orders of magnitude in scale: from compact free-electron lasers to large synchrotron light sources, operating under diverse control-system architectures ranging from clean hierarchical naming schemes to legacy environments with decades of heterogeneous conventions. Where evaluated against expert-curated operational queries, these instantiations achieve 90%–97% accuracy, validating the framework’s applicability across real-world deployment scenarios. To accelerate adoption across the broader scientific and industrial control-system community, we release open-source, plug-and-play implementations of all three interactive paradigms-direct lookup, hierarchical navigation, and middle-layer exploration-within the Osprey framework, together with tools for channel database generation, interactive testing, and minimal-configuration deployment. This work establishes semantic channel finding as a foundational capability for human-centric and agentic AI interfaces at large-scale facilities, providing both a systematic framework for architecture design and practical resources to enable adoption without building custom infrastructure from scratch.

channel finding↗

A Scalable Monitoring for the CMS Filter Farm Based on Elasticsearch

A flexible monitoring system has been designed for the CMS File-based Filter Farm making use of modern data mining and analytics components. All the metadata and monitoring information concerning data flow and execution of the HLT are generated locally in the form of small documents using the JSON encoding. These documents are indexed into a hierarchy of elasticsearch (es) clusters along with process and system log information. Elasticsearch is a search server based on Apache Lucene. It provides a distributed, multitenant-capable search and aggregation engine. Since es is schema-free, any new information can be added seamlessly and the unstructured information can be queried in non-predetermined ways. The leaf es clusters consist of the very same nodes that form the Filter Farm thus providing natural horizontal scaling. A separate central” es cluster is used to collect and index aggregated information. The fine-grained information, all the way to individual processes, remains available in the leaf clusters. The central es cluster provides quasi-real-time high-level monitoring information to any kind of client. Historical data can be retrieved to analyse past problems or correlate them with external information. We discuss the design and performance of this system in the context of the CMS DAQ commissioning for LHC Run 2.

Andre, J. M.↗

Coal Power Plant Reinvestment Visualization Tool

This tool, available at https://energycommunities.gov/coal-power-plant-reinvestment-visualization-tool/, serves as a public database and map for the purposes of enabling state and local economic development officials, project developers, and power plant owners to identify and pursue opportunities for plant and community reinvestment. The Coal Power Plant Reinvestment Visualization Tool focuses on coal power plants that have been closed or set-to-retire, alongside key infrastructure characteristics that are relevant for potential redevelopment reinvestment opportunities, including the opportunity to query these data based off pre-defined or user-set queries to identify opportunities for coal power facility reinvestment to support solar, wind, manufacturing, and nuclear. These Data for visualization and query include, but are not limited to: • Electric Transmission Lines • EPA Brownfield Sites (assessed with Federal funding) • Petroleum Terminals • Ports • Railroads • Others The tool will be updated periodically to provide relevant information to enable state and local economic development officials, project developers, and power plant owners to identify and pursue opportunities for economic revitalization and community reinvestment. Within this application data are focused on U.S. power plants with coal generation, where at least one on-site generator utilizes or utilized coal as a fuel source, including planned retirements through 2058 (EIA, 2024). Additional information on energy communities and revitalization opportunities can be accessed on the Interagency Working Group on Coal & Power Plant Communities & Economic Revitalization Energy Communities website (https://energycommunities.gov).

Closures↗

Cooperative answers in database systems

A major concern of researchers who seek to improve human-computer communication involves how to move beyond literal interpretations of queries to a level of responsiveness that takes the user's misconceptions, expectations, desires, and interests into consideration. At Maryland, we are investigating how to better meet a user's needs within the framework of the cooperative answering system of Gal and Minker. We have been exploring how to use semantic information about the database to formulate coherent and informative answers. The work has two main thrusts: (1) the construction of a logic formula which embodies the content of a cooperative answer; and (2) the presentation of the logic formula to the user in a natural language form. The information that is available in a deductive database system for building cooperative answers includes integrity constraints, user constraints, the search tree for answers to the query, and false presuppositions that are present in the query. The basic cooperative answering theory of Gal and Minker forms the foundation of a cooperative answering system that integrates the new construction and presentation methods. This paper provides an overview of the cooperative answering strategies used in the CARMIN cooperative answering system, an ongoing research effort at Maryland. Section 2 gives some useful background definitions. Section 3 describes techniques for collecting cooperative logical formulae. Section 4 discusses which natural language generation techniques are useful for presenting the logic formula in natural language text. Section 5 presents a diagram of the system.

Gaasterland, Terry↗

Medical diagnoses using three-way fuzzy concept lattice and their Euclidean distance

Searching the closest symptoms of a particular disease in the given patient is a major concern for medical diagnoses expert. In most cases, this problem arises due to large number of incomplete, uncertain, or inconsistent information generated in medical diagnoses data set. Recently, some of the researchers tried to pay attention towards precise measurement of uncertainty and vagueness in medical data set using the properties of applied abstract algebra. In this process, researchers noticed that calculus of three-way decision space is more useful to characterize the uncertainty and vagueness in medical data set based on truth, indeterminacy, and falsity membership-values. However, searching some relevant query based on user requirement to diagnoses the disease is a major issue in three-way decision space. To encounter this problem, current paper tried to analyze the medical data set using the properties of single-valued neutrosophic graph-based concept lattice. In addition, another method is proposed to select some of the interesting three-way fuzzy concepts at user-defined granulation for their computed Euclidean distance with an illustrative example.

97 MATHEMATICS AND COMPUTING↗

Information Technology Support in the 8000 Directorate

My summer internship was spent supporting various projects within the Environmental Management Office and Glenn Safety Office. Mentored by Eli Abumeri, I was trained in areas of Information Technology such as: Servers, printers, scanners, CAD systems, Web, Programming, and Database Management, ODIN (networking, computers, and phones). I worked closely with the Chemical Sampling and Analysis Team (CSAT) to redesign a database to more efficiently manage and maintain data collected for the Drinking Water Program. This Program has been established for over fifteen years here at the Glenn Research Center. It involves the continued testing and retesting of all drinking water dispensers. The quality of the drinking water is of great importance and is determined by comparing the concentration of contaminants in the water with specifications set forth by the Environmental Protection Agency (EPA) in the Safe Drinking Water Act (SDWA) and its 1986 and 1991 amendments. The Drinking Water Program consists of periodic testing of all drinking water fountains and sinks. Each is tested at least once every 2 years for contaminants and naturally occurring species. The EPA's protocol is to collect an initial and a 5 minute draw from each dispenser. The 5 minute draw is what is used for the maximum contaminant level. However, the CS&AT has added a 30 second draw since most individuals do not run the water 5 minutes prior to drinking. This data is then entered into a relational Microsoft Access database. The database allows for the quick retrieval of any test@) done on any dispenser. The data can be queried by building number, date or test type, and test results are documented in an analytical report for employees to read. To aid with the tracking of recycled materials within the lab, my help was enlisted to create a database that could make this process less cumbersome and more efficient. The date of pickup, type of material, weight received, and unit cost per recyclable. This information could then calculate the dollar amount generated by the recycling of certain materials. This database will ultimately prove useful in determining the amounts of materials consumed by the lab and will help serve as an indicator potential overuse.

FROM↗

Data Science Infrastructure SOFTWARE

LANL science workflows generate complex data sets and ensembles of data requiring significant compute and storage resources. The Data Science Infrastructure (DSI) project focuses on data-driven approaches to make data more readily available to LANL projects. DSI workflows leverage metadata stored in data-agnostic databases, supported by an abstraction layer API to simplify searching and accessing data across simulation runs, experimental runs, filesystems and environments. The abstraction layer API allows the user to query a range of data types: raw output, processed data, configuration data, machine learning models, performance data, etc. In addition to the abstraction backend API, the DSI project is developing client-driven query APIs and UIs to support specific user workflows.

Turton, Terece↗

Distributed and collaborative synthetic environments

Fast graphics workstations and increased computing power, together with improved interface technologies, have created new and diverse possibilities for developing and interacting with synthetic environments. A synthetic environment system is generally characterized by input/output devices that constitute the interface between the human senses and the synthetic environment generated by the computer; and a computation system running a real-time simulation of the environment. A basic need of a synthetic environment system is that of giving the user a plausible reproduction of the visual aspect of the objects with which he is interacting. The goal of our Shastra research project is to provide a substrate of geometric data structures and algorithms which allow the distributed construction and modification of the environment, efficient querying of objects attributes, collaborative interaction with the environment, fast computation of collision detection and visibility information for efficient dynamic simulation and real-time scene display. In particular, we address the following issues: (1) A geometric framework for modeling and visualizing synthetic environments and interacting with them. We highlight the functions required for the geometric engine of a synthetic environment system. (2) A distribution and collaboration substrate that supports construction, modification, and interaction with synthetic environments on networked desktop machines.

Bajaj, Chandrajit L.↗

Distributed caching for processing raw arrays

As applications continue to generate multi-dimensional data at exponentially increasing rates, fast analytics to extract meaningful results is becoming extremely important. The database community has developed array databases that alleviate this problem through a series of techniques. In-situ mechanisms provide direct access to raw data in the original format---without loading and partitioning. Parallel processing scales to the largest datasets. In-memory caching reduces latency when the same data are accessed across a workload of queries. However, we are not aware of any work on distributed caching of multi-dimensional raw arrays. In this paper, we introduce a distributed framework for cost-based caching of multi-dimensional arrays in native format. Given a set of files that contain portions of an array and an online query workload, the framework computes an effective caching plan in two stages. First, the plan identifies the cells to be cached locally from each of the input files by continuously refining an evolving R-tree index. In the second stage, an optimal assignment of cells to nodes that collocates dependent cells in order to minimize the overall data transfer is determined. We design cache eviction and placement heuristic algorithms that consider the historical query workload. A thorough experimental evaluation over two real datasets in three file formats confirms the superiority -- by as much as two orders of magnitude -- of the proposed framework over existing techniques in terms of cache overhead and workload execution time.

Zhao, Weijie↗

Satellite data management for effective data access

The management of data generated from satellite missions has not always led to effective access of that data by the scientific community. NASA has tried to alleviate this problem for ocean scientists, by initiating a program, the NASA Ocean Data System (NODS). The menu-based user interface that NODS employs allows a user to make request and receive answers within a short time of accessing the system. A catalog system, which holds information about oceanographic data sets may be queried to determine the suitability of a particular data set. Once a candidate data set is found, the user is directed to the person or place which actually holds the data. NODS also has an archive system that holds data from ocean-observing satellites. The archive may be queried to obtain a manageable data subset that can be delivered in a useful form.

Hogan, Patrick D.↗

Panorama 360 (Final Report)

This is the final technical report for the DOE-funded Panorama 360 project. Panorama 360 provided a resource for the collection, analysis, and sharing of performance data about end-to-end scientific workflows executing on DOE facilities. The work focused on workflows that include experimental data generation at DOE facilities. The main activities of Panorama 360 include the development of: 1. A distributed repository that stores different types of workflow execution data (e.g., point and time series performance traces at fine- and coarse-grained levels); 2. A set of open-source data capture, curation, and publishing tools fully integrated with a state-of-the-art workflow management system that automates data ingestion to the repository and enables users to discover, query, and process data from the repository; 3. A set of analysis algorithms and machine learning based tools to perform analysis and characterization of the gathered data, which can be used to detect anomalous performance or system faults; and 4. Best practices and recommendations for workflow evaluation, analysis, execution, and architectures.

97 MATHEMATICS AND COMPUTING↗

Panorama 360 (Final Report)

This final technical report from the lead institution, USC grant #DE-SC0012636, serves as the final technical report for collaborative institution UNC-CH grant #DE-SC0012390. The goal was to develop a repository and associated capabilities for data collection, ingestion, and analysis for a broad class of DOE applications that span experimental and simulation science workflows. In particular, this work focuses on workflows that include experimental data generation at DOE facilities. The main activities of Panorama 360 include the development of: (1) A distributed repository that stores different types of workflow execution data (e.g., point and time series performance traces at fine- and coarse-grained levels); (2) A set of open-source data capture, curation, and publishing tools fully integrated with a state-of-the-art workflow management system that automates data ingestion to the repository and enables users to discover, query, and process data from the repository; (3) A set of analysis algorithms and machine learning based tools to perform analysis and characterization of the gathered data, which can be used to detect anomalous performance or system faults; and (4) Best practices and recommendations for workflow evaluation, analysis, execution, and architectures.

97 MATHEMATICS AND COMPUTING↗