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DOE OSTI2023

Practical Guide to Chemometric Analysis of Optical Spectroscopic Data

The methodology and mathematical treatment of several classic multivariate methods for the analysis of spectroscopic data is demonstrated in a straightforward way that can be used as a basis for teaching an undergraduate introductory course on chemometric analysis. The multivariate techniques of classical least squares (CLS), principal component regression (PCR), and partial least squares (PLS), as well as the univariate Beer’s law method have been described and compared, building students’ understanding by starting with the univariate method and progressing step by step into the multivariate methods. Equations for the production of regression vectors from training set spectral data is described and their use demonstrated for the prediction of constituent concentrations on a separate validation set of spectra. Extreme care is taken to ensure consistency in variable formatting of data matrices. This provides a key foundation to understanding how spectral data are manipulated using these different mathematical approaches for building quantitative regression models. Each method is applied to a real-world data set, and the results are discussed to show students the types of information that can be gleaned from each method. A training set comprised of 20 infrared absorbance spectra containing 3 constituents (benzene, polystyrene, and gasoline) of known composition are used to demonstrate the matrix operations for each regression method. A separate set of 12 real-world napalm samples (containing benzene, polystyrene and gasoline) are used as a validation set to demonstrate the ability to utilize the regression models on an unknown dataset. A toolbox (PNNL Chemometric Toolbox) written in MATLAB language is supplied in the Supplemental Information file and can be used as a companion for understanding the development and deployment of the chemometric algorithms described in this paper. The datasets of the infrared spectra are also supplied, allowing users to build and inspect the chemometric models on their own. Finally, the Toolbox includes scripts to assist users in loading their own datasets into MATLAB and performing CLS, PCR, and PLS on their data.

Upper-Division Undergraduate, Analytical Chemistry↗

DOE OSTI2024

SEAS Communication Engine: An Extensible, Flexible Wrapper for Co-Simulation Agents

When modeling and analyzing the power grid and other large scale systems, researchers often express scenarios as optimization problems and feed them into advanced software solvers. In order to allow multiple solvers to communicate with each other and share data from different domains, the National Renewable Energy Laboratory (NREL) and associated Department of Energy (DOE) labs have developed a software framework called the Hierarchical Engine for Large-scale Infrastructure Co-Simulation (HELICS). HELICS allows cosimulation via a collection of client libraries for different languages that can be called from the appropriate optimization software. However, these client libraries do not provide a higher level of abstraction beyond reading and writing data off of the shared HELICS bus. In this paper, we describe a new software library called the SEAS Communication Engine that exposes a higher-level API for running cosimulation problems. The SEAS Engine provides a class-based abstraction on top of the Python HELICS client, in order to allow users to implement their domain-specific cosimulations without needing to interact with core HELICS primitives. This will make adoption of HELICS and cosimulation in general easier, by exposing a simpler API. In the second part of the paper, we validate our library on a collection of different simulation examples, including the canonical IEEE 13 Bus Feeder. Lastly, we demonstrate using the SEAS Engine to directly call domain-specific code written in the Julia programming language. Our hope is that this will serve as a template for easily calling software in different programming languages via the SEAS Engine, thereby avoiding code duplication and complexity.

co-simulation↗

NASA NTRS1993

The enhanced Software Life Cyle Support Environment (ProSLCSE): Automation for enterprise and process modeling

In this paper, we have introduced a comprehensive method for enterprise modeling that addresses the three important aspects of how an organization goes about its business. FirstEP includes infrastructure modeling, information modeling, and process modeling notations that are intended to be easy to learn and use. The notations stress the use of straightforward visual languages that are intuitive, syntactically simple, and semantically rich. ProSLCSE will be developed with automated tools and services to facilitate enterprise modeling and process enactment. In the spirit of FirstEP, ProSLCSE tools will also be seductively easy to use. Achieving fully managed, optimized software development and support processes will be long and arduous for most software organizations, and many serious problems will have to be solved along the way. ProSLCSE will provide the ability to document, communicate, and modify existing processes, which is the necessary first step.

Milligan, James R.↗

NASA NTRS2003

Execution-Based Model Checking of Interrupt-Based Systems

Execution-based model checking (EMC) is a verification technique based on executing a multi-threaded/multiprocess program repeatedly in a systematic manner in order to explore the different interleavings of the program. This is in contrast to traditional model checking, where a model of a system is analyzed Several execution-based model-checking tools exist at this point, such as for example Verisoft and Java PathFinder. The most common formal specification languages used by EMC tools are un- timed, either just assertions, or linear-time temporal logic (LTL). An alternative verification technique is Runtime Execution Monitoring (REM), which is based on monitor- ing the execution of a program, checking that the execution trace conforms to a requirement specification. The Temporal Rover and DBRover are such tools. They provide a very rich specification language, being an extension of LTL with real-time constraints and time-series. We show how execution-based model checking, combined with runtime execution monitoring, can be used for the verification of a large class of safety critical systems commonly known as interrupt-based systems. The proposed approach is novel in that: (i) it supports model checking of a large class of applications not practically verifiable using conventional EMC tools, (ii) it supports verification of LTL assertions extended with real-time and time-series constraints, and (iii) it supports the verification of custom schedulers.

Drusinsky, Doron↗

DOE OSTI2022

Fractional vortices, Z 2 gauge theory, and the confinement-deconfinement transition

Here, in this Letter we discuss the classical three-dimensional XY model whose nearest-neighbor interaction is a mixture of cos (θ i -θ j ) (ferromagnetic) and cos 2 (θ i -θ j ) (nematic). This model is dual to a theory with integer and half-integer vortices. While both types of vortices interact with a noncompact U(1) gauge field, the half-integer vortices interact with an extra interaction mediated by a Z 2 gauge field. We shall discuss the confinement-deconfinement transition of the half-integer vortices, the Wilson and the 't Hooft loops, and their mutual statistics in path integral language. In addition, we shall present a quantum version of the classical model which exhibits these physics.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗

NASA NTRS1984

Software reliability: Additional investigations into modeling with replicated experiments

The effects of programmer experience level, different program usage distributions, and programming languages are explored. All these factors affect performance, and some tentative relational hypotheses are presented. An analytic framework for replicated and non-replicated (traditional) software experiments is presented. A method of obtaining an upper bound on the error rate of the next error is proposed. The method was validated empirically by comparing forecasts with actual data. In all 14 cases the bound exceeded the observed parameter, albeit somewhat conservatively. Two other forecasting methods are proposed and compared to observed results. Although demonstrated relative to this framework that stages are neither independent nor exponentially distributed, empirical estimates show that the exponential assumption is nearly valid for all but the extreme tails of the distribution. Except for the dependence in the stage probabilities, Cox's model approximates to a degree what is being observed.

Nagel, P. M.↗

NASA NTRS1993

A formal language for the specification and verification of synchronous and asynchronous circuits

A formal hardware description language for the intended application of verifiable asynchronous communication is described. The language is developed within the logical framework of the Nqthm system of Boyer and Moore and is based on the event-driven behavioral model of VHDL, including the basic VHDL signal propagation mechanisms, the notion of simulation deltas, and the VHDL simulation cycle. A core subset of the language corresponds closely with a subset of VHDL and is adequate for the realistic gate-level modeling of both combinational and sequential circuits. Various extensions to this subset provide means for convenient expression of behavioral circuit specifications.

Russinoff, David M.↗

NASA NTRS2006

Simulating Responses of Gravitational-Wave Instrumentation

Synthetic LISA is a computer program for simulating the responses of the instrumentation of the NASA/ESA Laser Interferometer Space Antenna (LISA) mission, the purpose of which is to detect and study gravitational waves. Synthetic LISA generates synthetic time series of the LISA fundamental noises, as filtered through all the time-delay-interferometry (TDI) observables. (TDI is a method of canceling phase noise in temporally varying unequal-arm interferometers.) Synthetic LISA provides a streamlined module to compute the TDI responses to gravitational waves, according to a full model of TDI (including the motion of the LISA array and the temporal and directional dependence of the arm lengths). Synthetic LISA is written in the C++ programming language as a modular package that accommodates the addition of code for specific gravitational wave sources or for new noise models. In addition, time series for waves and noises can be easily loaded from disk storage or electronic memory. The package includes a Python-language interface for easy, interactive steering and scripting. Through Python, Synthetic LISA can read and write data files in Flexible Image Transport System (FITS), which is a commonly used astronomical data format.

Armstrong, John↗

NASA NTRS2004

Improved Nuclear Reactor and Shield Mass Model for Space Applications

New technologies are being developed to explore the distant reaches of the solar system. Beyond Mars, solar energy is inadequate to power advanced scientific instruments. One technology that can meet the energy requirements is the space nuclear reactor. The nuclear reactor is used as a heat source for which a heat-to-electricity conversion system is needed. Examples of such conversion systems are the Brayton, Rankine, and Stirling cycles. Since launch cost is proportional to the amount of mass to lift, mass is always a concern in designing spacecraft. Estimations of system masses are an important part in determining the feasibility of a design. I worked under Michael Barrett in the Thermal Energy Conversion Branch of the Power & Electric Propulsion Division. An in-house Closed Cycle Engine Program (CCEP) is used for the design and performance analysis of closed-Brayton-cycle energy conversion systems for space applications. This program also calculates the system mass including the heat source. CCEP uses the subroutine RSMASS, which has been updated to RSMASS-D, to estimate the mass of the reactor. RSMASS was developed in 1986 at Sandia National Laboratories to quickly estimate the mass of multi-megawatt nuclear reactors for space applications. In response to an emphasis for lower power reactors, RSMASS-D was developed in 1997 and is based off of the SP-100 liquid metal cooled reactor. The subroutine calculates the mass of reactor components such as the safety systems, instrumentation and control, radiation shield, structure, reflector, and core. The major improvements in RSMASS-D are that it uses higher fidelity calculations, is easier to use, and automatically optimizes the systems mass. RSMASS-D is accurate within 15% of actual data while RSMASS is only accurate within 50%. My goal this summer was to learn FORTRAN 77 programming language and update the CCEP program with the RSMASS-D model.

Robb, Kevin↗

NASA NTRS1992

HiRel - Reliability/availability integrated workstation tool

The HiRel software tool is described and demonstrated by application to the mission avionics subsystem of the Advanced System Integration Demonstrations (ASID) system that utilizes the PAVE PILLAR approach. HiRel marks another accomplishment toward the goal of producing a totally integrated computer-aided design (CAD) workstation design capability. Since a reliability engineer generally represents a reliability model graphically before it can be solved, the use of a graphical input description language increases productivity and decreases the incidence of error. The graphical postprocessor module HARPO makes it possible for reliability engineers to quickly analyze huge amounts of reliability/availability data to observe trends due to exploratory design changes. The addition of several powerful HARP modeling engines provides the user with a reliability/availability modeling capability for a wide range of system applications all integrated under a common interactive graphical input-output capability.

Bavuso, Salvatore J.↗

NASA NTRS1987

Software engineering and the role of Ada: Executive seminar

The objective was to introduce the basic terminology and concepts of software engineering and Ada. The life cycle model is reviewed. The application of the goals and principles of software engineering is applied. An introductory understanding of the features of the Ada language is gained. Topics addressed include: the software crises; the mandate of the Space Station Program; software life cycle model; software engineering; and Ada under the software engineering umbrella.

Freedman, Glenn B.↗

NASA NTRS1985

Mathematical models for space shuttle ground systems

Math models are a series of algorithms, comprised of algebraic equations and Boolean Logic. At Kennedy Space Center, math models for the Space Shuttle Systems are performed utilizing the Honeywell 66/80 digital computers, Modcomp II/45 Minicomputers and special purpose hardware simulators (MicroComputers). The Shuttle Ground Operations Simulator operating system provides the language formats, subroutines, queueing schemes, execution modes and support software to write, maintain and execute the models. The ground systems presented consist primarily of the Liquid Oxygen and Liquid Hydrogen Cryogenic Propellant Systems, as well as liquid oxygen External Tank Gaseous Oxygen Vent Hood/Arm and the Vehicle Assembly Building (VAB) High Bay Cells. The purpose of math modeling is to simulate the ground hardware systems and to provide an environment for testing in a benign mode. This capability allows the engineers to check out application software for loading and launching the vehicle, and to verify the Checkout, Control, & Monitor Subsystem within the Launch Processing System. It is also used to train operators and to predict system response and status in various configurations (normal operations, emergency and contingent operations), including untried configurations or those too dangerous to try under real conditions, i.e., failure modes.

Tory, E. G.↗

NASA NTRSDate not supplied

Enhancing Air Traffic Control Planning with Automatic Speech Recognition

The decisions made during the Federal Aviation Administration Air Traffic Control System Command Center's planning teleconferences hold significant sway over the National Airspace System. Held every two hours, these teleconferences convene air traffic managers and stakeholders from across the nation to discuss airspace conditions, weather, and constraints, leading to the formulation and adjustment of traffic management initiatives. Given the critical nature of these decisions, the need for accurate and efficient record-keeping is paramount. In recent years, the application of automatic speech recognition has gained popularity across diverse industries, including aviation. While traditional applications focus on transcribing air traffic control communication, this paper explores a unique application of automatic speech recognition by converting the audio from planning teleconferences into text transcriptions. This innovative approach addresses key challenges in the field, presenting potential benefits for quality assurance, real-time participation, and downstream natural language processing tasks. A notable breakthrough in the machine learning community, namely the transformer neural network architecture, forms the backbone of the proposed solution in this paper. The transformer architecture's role in this research represents a paradigm shift in the efficiency of automatic speech recognition models. By reducing the amount of in-domain training data required, this architecture allows for the fine-tuning of such models like Whisper, originally pretrained on vast English speech datasets. The adaptability of the transformer architecture proves invaluable in capturing the nuances of aviation terminology and specific language used in planning teleconferences. Leveraging the Whisper model as a baseline, our research details the fine-tuning and validation using a dataset comprising 20 hours of meticulously transcribed planning teleconferences. Notably, the baseline pretrained Whisper model exhibited a word error rate of 18.77%. Through the fine-tuning process, the model achieved a substantial improvement, demonstrating an impressive performance with a reduced word error rate of 6.82%. This substantial decrease in WER not only highlights the effectiveness of the transformer architecture but also emphasizes the practical advancements achieved through the application of automatic speech recognition in this specific domain. The utilization of automatic speech recognition in planning teleconferences in this work introduces several novelties. Firstly, the creation of text transcriptions offers a valuable tool for quality assurance and facilitates the efficient review of teleconferences. This is an important aspect of the proposed solution, given the time-sensitive and high-stakes nature of decisions made during these meetings. Furthermore, text-searchable transcriptions provide a streamlined approach for locating and validating critical information, potentially saving hours of manual effort in searching through audio recordings. Moreover, our research identifies a key use case for external facilities and stakeholders. In situations where attendance at the planning teleconference is not feasible, having access to text transcriptions in real-time or shortly after the teleconference ends, proves to be a time-saving and informative resource. This feature enhances collaboration and ensures that stakeholders can stay abreast of important discussions and decisions even in their absence. Despite the efficiency gains facilitated by the transformer architecture in automatic speech recognition technology, it is essential to acknowledge the human factors in data creation. Subject matter experts play a crucial role in accurately transcribing planning teleconferences due to the specificity and complexity of the information discussed. The research dataset, consisting of 20 hours of transcribed planning teleconferences, forms the foundation for fine-tuning and validating the Whisper model. The achieved word error rate of 6.82% demonstrates promising advancements, particularly in recognizing essential aviation terminology within the teleconferences. In conclusion, this paper presents a comprehensive exploration of the application of automatic speech recognition in Air Traffic Control System Command Center planning teleconferences, leveraging the transformer architecture for enhanced efficiency. The novel contributions lie in the improved accessibility of decision-making records, real-time participation opportunities for external stakeholders, and the potential for downstream natural language processing advancements. As the aviation industry continues to evolve, the integration of automatic speech recognition technologies holds the promise of revolutionizing decision-making processes and contributing to the overall safety and efficiency of air traffic management.

ATM↗

NASA NTRS2017

Runtime Verification Logics A Language Design Perspective

Runtime Verification is a light-weight approach to systems verification, where actual executions of a system are processed and analyzed using rigorous techniques. In this paper we shall narrow the term’s definition to represent the commonly studied variant consisting of verifying that a single system execution conforms to a specification written in a formal specification language. Runtime verification (in this sense) can be used for writing test oracles during testing when the system is too complex for full formal verification, or it can be used during deployment of the system as part of a fault protection strategy, where corrective actions may be taken in case the specification is violated. Specification languages for runtime verification appear to differ from for example temporal logics applied in model checking, in part due to the focus on monitoring of events that carry data, and specifically due to the desire to relate data values existing at different time points, resulting in new challenges in both the complexity of the monitoring approach and the expressiveness of languages. Over the recent years, numerous runtime verification specification languages have emerged, each with its different features and levels of expressiveness and usability. This paper presents an overview and a discussion of this design space.

Reger, Giles↗

NASA NTRS2018

MagicDraw Report Generation for the Resource Prospector Payload

Magic Draw is a tool currently being used by System Engineers to design model-based representations of the Resource Prospector (RP) Payload. Often, reports are needed to display and communicate the information and schematics within the MagicDraw model. Since constant changes are being made to the model, these reports also need to be maintained with each change. Because this is tedious and time consuming, I was assigned to implement MagicDraw Report Wizard Templates using Velocity Template Language (VTL) scripts. These report template scripts pull specific images, data, and elements directly from the MagicDraw model, allowing the user to have a report that is updated with the current state of the model upon its generation.

MagicDraw↗

NASA NTRS1991

Simulation-based instruction of technical skills

A rapid intelligent tutoring development system (RAPIDS) was developed to facilitate the production of interactive, real-time graphical device models for use in instructing the operation and maintenance of complex systems. The tools allowed subject matter experts to produce device models by creating instances of previously defined objects and positioning them in the emerging device model. These simulation authoring functions, as well as those associated with demonstrating procedures and functional effects on the completed model, required no previous programming experience or use of frame-based instructional languages. Three large simulations were developed in RAPIDS, each involving more than a dozen screen-sized sections. Seven small, single-view applications were developed to explore the range of applicability. Three workshops were conducted to train others in the use of the authoring tools. Participants learned to employ the authoring tools in three to four days and were able to produce small working device models on the fifth day.

Towne, Douglas M.↗

DOE OSTI2022

Resilience Design Patterns: A Structured Approach to Resilience at Extreme Scale (V.2.0)

Reliability is a serious concern for future extreme-scale high-performance computing (HPC) systems. Projections based on the current generation of HPC systems and technology roadmaps suggest the prevalence of very high fault rates in future systems. The errors resulting from these faults will propagate and generate various kinds of failures, which may result in outcomes ranging from result corruptions to catastrophic application crashes. Therefore, the resilience challenge for extreme-scale HPC systems requires coordination between various hardware and software technologies that are capable of handling a broad set of fault models at accelerated fault rates. Also, due to practical limits on power consumption in future HPC systems, they are likely to embrace innovative architectures, increasing the levels of hardware and software complexities. Therefore, the techniques that seek to improve resilience must navigate the complex trade-off space between resilience and the overheads to power consumption and performance. While the HPC community has developed various resilience solutions, application-level techniques as well as system-based solutions, the solution space of HPC resilience techniques remains fragmented. There are no formal methods to integrate the various HPC resilience techniques into composite solutions, nor are there methods to holistically evaluate the adequacy and efficacy of such solutions in terms of their protection coverage, and their performance & power efficiency characteristics. Additionally, few implementations of current resilience solutions are portable to newer architectures and software environments that will be deployed on future systems. We developed a new structured approach to the management of HPC resilience using the concept of resilience-based design patterns. In general, a design pattern is a repeatable solution to a commonly occurring problem. We identified the well-known solutions that are commonly used to deal with faults, errors and failures in HPC systems. In the initial design patterns specification (version 1.0), we described the various solutions, which address specific problems in the design of resilient HPC environments, in the form of patterns. Each pattern describes a problem caused by a fault, error or failure event in an HPC environment, and then describes the core of the solution of the problem in such a way that this solution may be adapted to different systems and implemented at different layers of the system stack. The catalog of these resilience design patterns provides designers with a collection of design elements. To construct complete resilience solutions using combinations of various patterns, we defined a framework that enhances HPC designers' understanding of the important constraints and the opportunities for the design patterns to be implemented and deployed at various layers of the system stack. The design framework is also useful for establishing interfaces and mechanisms to coordinate flexible fault management across hardware and software components, as well as to consider the trade-off between performance, resilience, and power consumption when constructing a solution. The resilience design patterns specification version 1.1 included more detailed explanations of the pattern solutions, the context in which the patterns are applicable, and the implications for hardware or software design. It also provided several additional examples and detailed case studies to demonstrate the use of patterns to build realistic solutions. In version 1.2 of the specification document, we have improved the pattern descriptions, including graphical representations of the pattern components. These improvements are largely based on critical comments, feedback and suggestions received from pattern experts and readers of the previous versions of the specification. The pattern classification has been modified to further clarify the relationships between pattern categories. This version of the specification also introduces a pattern language for resilience design patterns. The pattern language presents the patterns in the catalog as a network, revealing the relations among the resilience patterns. The language provides designers with the means to explore alternative techniques for handling a specific fault model that may have different efficiency and complexity characteristics. Using the pattern language also enables the design and implementation of comprehensive resilience solutions as a set of interconnected resilience patterns that can be instantiated across layers of the system stack. The overall goal of this work is to provide hardware and software designers, as well as the users and operators of HPC systems, a systematic methodology for the design and evaluation of resilience technologies in HPC systems that keep scientific applications running to a correct solution in a timely and cost-efficient manner despite frequent faults, errors, and failures of various types. Version 2.0 expands the resilience design pattern classification and catalog to include self-stabilization patterns and reliability, availability and performance models for each structural pattern.

97 MATHEMATICS AND COMPUTING↗

NASA NTRS2012

Toward a Model-Based Approach for Flight System Fault Protection

Use SysML/UML to describe the physical structure of the system This part of the model would be shared with other teams - FS Systems Engineering, Planning & Execution, V&V, Operations, etc., in an integrated model-based engineering environment Use the UML Profile mechanism, defining Stereotypes to precisely express the concepts of the FP domain This extends the UML/SysML languages to contain our FP concepts Use UML/SysML, along with our profile, to capture FP concepts and relationships in the model Generate typical FP engineering products (the FMECA, Fault Tree, MRD, V&V Matrices)

fault protection↗