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NASA NTRS2021

Perceive: Proactive Exploration of Risky Concept Emergence for Identifying Vulnerabilities & Exposures

National databases that collect various kinds of textual threat reports such as ASRS, CERT, and NVD manually process their reports individually. They then offer data products to disseminate the aggregate information, like newsletters, alerts or individual report searching. The goal of this research is to connect these individual reports thematically and temporally to identify emerging or recurring threats, by analyzing large collections of text, source code, collaboration and communication patterns. This capability, I argue, enables us to identify the emergence and recurrence of such themes, and the contexts in which they re-occur, facilitating faster and more capable mitigation. I propose two models to shed light on this goal: An empirical model of vulnerabilities as bugs, the commit flow model, and one of the vulnerabilities and aviation safety threats as topics, the topic flow model. I use as gold standard existing manual workflows in both domains, reflected in the existing data products by these organizations, and empirically evaluate if the automated model scan match or outperform existing manual practices.

ASRS↗

NASA NTRS2015

Ultimately Reliable Pyrotechnic Systems

This paper presents the methods by which NASA has designed, built, tested, and certified pyrotechnic devices for high reliability operation in extreme environments and illustrates the potential applications in the oil and gas industry. NASA's extremely successful application of pyrotechnics is built upon documented procedures and test methods that have been maintained and developed since the Apollo Program. Standards are managed and rigorously enforced for performance margins, redundancy, lot sampling, and personnel safety. The pyrotechnics utilized in spacecraft include such devices as small initiators and detonators with the power of a shotgun shell, detonating cord systems for explosive energy transfer across many feet, precision linear shaped charges for breaking structural membranes, and booster charges to actuate valves and pistons. NASA's pyrotechnics program is one of the more successful in the history of Human Spaceflight. No pyrotechnic device developed in accordance with NASA's Human Spaceflight standards has ever failed in flight use. NASA's pyrotechnic initiators work reliably in temperatures as low as -420 F. Each of the 135 Space Shuttle flights fired 102 of these initiators, some setting off multiple pyrotechnic devices, with never a failure. The recent landing on Mars of the Opportunity rover fired 174 of NASA's pyrotechnic initiators to complete the famous '7 minutes of terror.' Even after traveling through extreme radiation and thermal environments on the way to Mars, every one of them worked. These initiators have fired on the surface of Titan. NASA's design controls, procedures, and processes produce the most reliable pyrotechnics in the world. Application of pyrotechnics designed and procured in this manner could enable the energy industry's emergency equipment, such as shutoff valves and deep-sea blowout preventers, to be left in place for years in extreme environments and still be relied upon to function when needed, thus greatly enhancing safety and operational availability.

Scott, John H.↗

DOE OSTI2020

Structural, Criticality, and Radiation Dose Calculations to support SNF Loading into a DOE Standard Canister

The DOE Standard Canister Demonstration Project includes the development of an internal support structure (ISS) for the 4.6-m long and 45.7-cm diameter canister. This study presents structural evaluations, criticality safety assessments, and dose rate calculations conducted within the scope of the ISS design process to support smooth canister loading operations and to ensure safe storage, transportation, and disposal of Peach Bottom 1 Core II (PB2) and Fort St. Vrain (FSV) SNF, currently stored at the CPP-603 facility of the INL. The ISS includes a 316L stainless steel basket that holds twelve PB2 SNF rods. Further, six individual, 78.7-cm long, 316L stainless steel columns are equally spaced and welded to the inner canister wall at the lower end of the shell. These columns represent the FSV basket and can hold one FSV SNF element. An A92014 T6 aluminum spacer disc is bolted to the bottom plate of the PB2 basket to vertically restrain the FSV SNF element after the PB2 basket is placed inside the canister on top of the FSV basket. The structural evaluations of the ISS followed applicable ASME BPVC.III.3 guidelines and included finite element (FE) analyses of the PB2 basket structure; analyses of welds and bolds; buckling analyses of selected components, and acceptability assessments of the expected basket deformations under loading operations. The criticality safety assessments used the Monte Carlo N-Particle (MCNP) software architecture version 6.2 including ENDF/B-V continuous energy cross-section libraries, considering intact SNF in a single storage overpack or two multi-storage overpack configurations, and intact or failed SNF configured for disposal. The dose rate computations are based on source terms taken from the DOE Spent Fuel Database. The isotopic composition was decay corrected for the year 2022 using the ORIGEN module in the SCALE suite. A 19-group photon spectrum and 27-group neutron-source spectra were generated and used in MCNP to calculate estimated dose-equivalent rates, both on DOE Standard Canister contact and at a radial distance of from the canister surface. The results of this study indicate a structurally sound system that can uphold its criticality safety functions throughout its intended operational phases. Further, they increase confidence that sufficient radiological protection is technically achievable.

12 MANAGEMENT OF RADIOACTIVE AND NON-RADIOACTIVE W↗

NASA NTRS1990

National plan to enhance aviation safety through human factors improvements

The purpose of this section of the plan is to establish a development and implementation strategy plan for improving safety and efficiency in the Air Traffic Control (ATC) system. These improvements will be achieved through the proper applications of human factors considerations to the present and future systems. The program will have four basic goals: (1) prepare for the future system through proper hiring and training; (2) develop a controller work station team concept (managing human errors); (3) understand and address the human factors implications of negative system results; and (4) define the proper division of responsibilities and interactions between the human and the machine in ATC systems. This plan addresses six program elements which together address the overall purpose. The six program elements are: (1) determine principles of human-centered automation that will enhance aviation safety and the efficiency of the air traffic controller; (2) provide new and/or enhanced methods and techniques to measure, assess, and improve human performance in the ATC environment; (3) determine system needs and methods for information transfer between and within controller teams and between controller teams and the cockpit; (4) determine how new controller work station technology can optimally be applied and integrated to enhance safety and efficiency; (5) assess training needs and develop improved techniques and strategies for selection, training, and evaluation of controllers; and (6) develop standards, methods, and procedures for the certification and validation of human engineering in the design, testing, and implementation of any hardware or software system element which affects information flow to or from the human.

Foushee, Clay↗

NASA NTRS2003

An Overview of the NASA Aerospace Flight Battery Systems Program

The NASA Aerospace Flight Battery Systems Program is an agency-wide effort aimed at ensuring the quality, safety, reliability and performance of flight battery systems for NASA applications. The program provides for the validation of primary and secondary cell and battery level technology advances to ensure their availability and readiness for use in NASA missions. It serves to bridge the gap between the development of technology advances and the realization and incorporation of these advances into mission applications. The program is led by the Glenn Research Center and involves funded task activities at each of the NASA mission centers and JPL. The overall products are safe, reliable, high quality batteries for mission applications. The products are defined along three product lines: 1. Battery Systems Technology - Elements of this task area cover the systems aspects of battery operation and generally apply across chemistries. This includes the development of guidelines documents, the establishment and maintenance of a central battery database that serves a central repository for battery characterization and verification test data from tests performed under the support of this program, the NASA Battery Workshop, and general test facility support. 2. Secondary Battery Technology - l h s task area focuses on the validation of battery technology for nickel-cadmium, nickel-hydrogen, nickel-metal-hydride and lithium-ion secondary battery systems. Standardized test regimes are used to validate the quality of a cell lot or cell design for flight applications. In this area, efforts are now concentrated on the validation and verification of lithium-ion battery technology for aerospace applications. 3. Primary Battery Technology - The safety and reliability aspects for primary lithium battery systems that are used in manned operations on the Shuttle and International Space Station are addressed in the primary battery technology task area. An overview of the task areas supported under this program will be presented.

Manzo, Michelle A.↗

NASA NTRSDate not supplied

Implementing an Objectives-Driven, Risk-Informed, and Case-Assured Approach to Safety and Mission Success at NASA

NASA is developing a “Standard for Assurance of Space Flight Safety and Mission Success” that implements an objectives-driven, risk-informed, and case-assured approach to safety and mission success (S&MS) for NASA space flight programs and projects. The standard aligns with the philosophy of risk leadership that has recently been established in NASA policy to assure acceptable levels of flight crew safety and mission success risk. It is consistent with existing NASA risk management requirements and is compatible with NASA program management and systems engineering requirements. The methodology described in the standard is presented in terms of an S&MS assurance framework that is designed to allow substantial flexibility in the specific means by which programs and projects achieve acceptable mission S&MS risk. Such flexibility is necessary to accommodate the increasingly broad range of acquisition strategies employed by NASA, including commercial transportation services, as well as to accommodate the increasingly rapid evolution of space flight-related technologies and practices. A key feature of the S&MS assurance framework is the specification of S&MS success criteria for each life-cycle review (LCR). The S&MS assurance case is structured around these criteria, the satisfaction of which indicates that the program/project is adhering to the S&MS risk posture. This enables the evolving S&MS assurance case to be used as a fundamental program/project submittal at each LCR, where its inherent structure of argument, supported by evidence, directly supports the evaluation of the program/project with respect to the S&MS success criteria, and by extension, the S&MS risk posture. As such, the S&MS assurance case is integral to program/project systems engineering, risk management, and S&MS oversight activities, and provides the principal basis for S&MS risk acceptance by the Decision Authority throughout the program/project life cycle.

Risk Posture↗

DOE OSTI2024

Implementing an Objectives-Driven, Risk-Informed, and Case-Assured Approach to Safety and Mission Success at NASA

42 ENGINEERING↗

DOE OSTI2022

Structural, Criticality, and Radiation Dose Calculations to Support SNF Loading into a DOE Standard Canister

The DOE Standard Canister Demonstration Project includes the development of an internal support structure (ISS) for the 4.6-m-long and 45.7-cm-diameter canister. This study presents structural evaluations, criticality safety assessments, and dose rate calculations conducted within the scope of the ISS design process to support smooth canister loading operations and to ensure safe storage, transportation, and disposal of Peach Bottom 1 Core II (PB2) and Fort St. Vrain (FSV) SNF, currently stored at INL’s CPP-603 facility. The ISS includes a 316L stainless-steel basket that holds 12 PB2 SNF rods. The PB2 basket rests on top of six individual, 78.7-cm-long, 316L stainless-steel columns that are equally spaced and welded to the inner canister wall at the lower end of the shell. These columns represent the FSV basket and can hold one FSV SNF element. An A92014 T6 aluminum spacer disc is bolted to the bottom plate of the PB2 basket to vertically restrain the FSV SNF element after the PB2 basket is placed inside the canister above the FSV basket. The structural evaluations of the ISS followed applicable ASME BPVC.III.3 guidelines and included finite element (FE) analyses of the PB2 basket structure; analyses of welds and bolds; buckling analyses of selected components, and acceptability assessments of the expected basket deformations under loading operations. The criticality safety assessments used the Monte Carlo N-Particle (MCNP) software architecture Version 6.2, including ENDF/B-V continuous-energy cross-section libraries, considering intact SNF in a single storage overpack or two multistorage overpack configurations and intact or failed SNF configured for disposal. The dose rate computations are based on source terms taken from the DOE Spent Fuel Database. The isotopic composition was decay corrected for the year 2022 using the ORIGEN module in the SCALE suite. A 19-group photon spectrum and a 27-group neutron-source spectrum were generated and used in MCNP to calculate estimated dose-equivalent rates, both on DOE Standard Canister contact and at a radial distance of 1 m from the canister surface. The results of this study indicate a structurally sound system that can uphold its criticality safety functions throughout its intended operational phases. Furthermore, this study provides confidence that sufficient radiological protection is technically achievable.

12 MANAGEMENT OF RADIOACTIVE AND NON-RADIOACTIVE W↗

NASA NTRSDate not supplied

Lessons Learned from the Arecibo Observatory Auxiliary M4N Socket Analysis and Implications for Future Observatory Designs

The Arecibo Observatory collapsed after a progressive structural failure stemming from the failure of a single socket joint cable termination. A failure investigation was conducted to identify the cause of the first failed cable termination socket. Due to the nature of the suspended observatory receiver, the dominant source of loading in the suspension cables was due to deadload, with secondary contributions coming from environmental effects and observatory operation. The high ratio of deadload vs. live load applied to the cable over many years resulted in a creep failure mode of the cast zinc within the socket which further induced stress into the highly stress wires at the entrance of the socket. The design of the socket joint did not explicitly consider socket constituent stress margins and time-dependent damage mechanisms such as creep. Lessons learned from this investigation led to recommendations for revising civil engineering cable standards, and recommendations for manufacturers and designers. The design of cables employing socket terminations should consider the cumulative damage effects from creep and cyclic loading identify their corresponding worst-case inspectable defects or establish a sufficiently high factor of safety so that the design is sufficiently robust to defects and time-dependent failure modes. The design should specify end-of-life capability and set service life inspection intervals with pass/fail inspection criteria. Finally, trial studies on design iterations were conducted to increase the reliability of cables with socket joints.

Pavel Babuska↗

NASA NTRS2013

Unmanned Vehicle Material Flammability Test

Microgravity combustion phenomena have been an active area of research for the past 3 decades however, there have been very few experiments directly studying spacecraft fire safety under low-gravity conditions. Furthermore, none of these experiments have studied sample and environment sizes typical of those expected in a spacecraft fire. All previous experiments have been limited to samples of the order of 10 cm in length and width or smaller. Terrestrial fire safety standards for all other habitable volumes on earth, e.g. mines, buildings, airplanes, ships, etc., are based upon testing conducted with full-scale fires. Given the large differences between fire behavior in normal and reduced gravity, this lack of an experimental data base at relevant length scales forces spacecraft designers to base their designs using 1-g understanding. To address this question a large scale spacecraft fire experiment has been proposed by an international team of investigators. This poster presents the objectives, status and concept of this collaborative international project to examine spacecraft material flammability at realistic scales. The concept behind this project is to utilize an unmanned spacecraft such as Orbital Cygnus vehicle after it has completed its delivery of cargo to the ISS and it has begun its return journey to earth. This experiment will consist of a flame spread test involving a meter scale sample ignited in the pressurized volume of the spacecraft and allowed to burn to completion while measurements are made. A computer modeling effort will complement the experimental effort. Although the experiment will need to meet rigorous safety requirements to ensure the carrier vehicle does not sustain damage, the absence of a crew removes the need for strict containment of combustion products. This will facilitate the examination of fire behavior on a scale that is relevant to spacecraft fire safety and will provide unique data for fire model validation. This will be the first opportunity to examine microgravity flame behavior at scales approximating a spacecraft fire.

Combustion↗

DOE OSTI2023

Hazard and Operability Study for the Ammonia Fuel Systems at the National Transportation Research Center

Oak Ridge National Laboratory’s (ORNL’s) Buildings and Transportation Science Division (BTSD) plans to operate research engines fueled by ammonia in two engine test cells at the National Transportation Research Center (NTRC). A scientific need has recently emerged to evaluate the suitability of liquid anhydrous ammonia as a low-lifecycle-carbon fuel source for difficult-to-electrify transportation sectors, including the marine sector. Therefore, BTSD plans to install an ammonia storage and delivery system to 2360 HVC engine research labs L125 (Cell 3) and L111 (Cell 7) capable of delivering 35 and 75 lb/h, respectively. These laboratories are specifically designed to allow for engine and fuels research and development, and they have existing safety systems for mitigating risks associated with toxics and flammables. Anhydrous ammonia is toxic and flammable, and the system will use relatively large quantities compared with standard gas bottles. Ammonia is one of the most widely produced chemicals in the world, and the hazards associated with toxicity and flammability are well understood. Ammonia storage for use in engine research at NTRC is anticipated to take the form of an ammonia tank with capacity of 1,000 water gallons; this quantity will remain below the threshold quantity of 10,000 lb (~2,000 gal) used both by the US Environmental Protection Agency for reporting under the Emergency Planning and Community Right to Know Act and for Risk Management Program requirements, and also by the US Occupational Safety and Health Administration for Process Safety Management requirements. ORNL’s Environmental Protection Services Division was also consulted to verify that the quantities of ammonia anticipated to be used would be in compliance with environmental regulations. The Environmental Protection Services Division staff confirmed that the anticipated quantities fall below ORNL’s permit thresholds. However, because of the hazards associated with anhydrous ammonia, the quantities to be used, and the limited experience with similar quantities of ammonia at ORNL, BTSD decided to perform a hazard and operability (HazOp) study on the ammonia storage and delivery system.

33 ADVANCED PROPULSION SYSTEMS↗

NASA NTRS2007

The Roles of Verification, Validation and Uncertainty Quantification in the NASA Standard for Models and Simulations

The National Aeronautics and Space Administration (NASA) recently issued an interim version of the Standard for Models and Simulations (M&S Standard) [1]. The action to develop the M&S Standard was identified in an internal assessment [2] of agency-wide changes needed in the wake of the Columbia Accident [3]. The primary goal of this standard is to ensure that the credibility of M&S results is properly conveyed to those making decisions affecting human safety or mission success criteria. The secondary goal is to assure that the credibility of the results from models and simulations meets the project requirements (for credibility). This presentation explains the motivation and key aspects of the M&S Standard, with a special focus on the requirements for verification, validation and uncertainty quantification. Some pilot applications of this standard to computational fluid dynamics applications will be provided as illustrations. The authors of this paper are the members of the team that developed the initial three drafts of the standard, the last of which benefited from extensive comments from most of the NASA Centers. The current version (number 4) incorporates modifications made by a team representing 9 of the 10 NASA Centers. A permanent version of the M&S Standard is expected by December 2007. The scope of the M&S Standard is confined to those uses of M&S that support program and project decisions that may affect human safety or mission success criteria. Such decisions occur, in decreasing order of importance, in the operations, the test & evaluation, and the design & analysis phases. Requirements are placed on (1) program and project management, (2) models, (3) simulations and analyses, (4) verification, validation and uncertainty quantification (VV&UQ), (5) recommended practices, (6) training, (7) credibility assessment, and (8) reporting results to decision makers. A key component of (7) and (8) is the use of a Credibility Assessment Scale, some of the details of which were developed in consultation with William Oberkampf, David Peercy and Timothy Trocano of Sandia National Laboratories. The focus of most of the requirements, including those for VV&UQ, is on the documentation of what was done and the reporting, using the Credibility Assessment Scale, of the level of rigor that was followed. The aspects of one option for the Credibilty Assessment Scale are (1) code verification, (2) solution verification, (3) validation, (4) predictive capability, (5) technical review, (6) process control, and (7) operator and analyst qualification.

Zang, Thomas A.↗

NASA NTRS2013

Enhanced Flight Vision Systems and Synthetic Vision Systems for NextGen Approach and Landing Operations

Synthetic Vision Systems and Enhanced Flight Vision System (SVS/EFVS) technologies have the potential to provide additional margins of safety for aircrew performance and enable operational improvements for low visibility operations in the terminal area environment with equivalent efficiency as visual operations. To meet this potential, research is needed for effective technology development and implementation of regulatory standards and design guidance to support introduction and use of SVS/EFVS advanced cockpit vision technologies in Next Generation Air Transportation System (NextGen) operations. A fixed-base pilot-in-the-loop simulation test was conducted at NASA Langley Research Center that evaluated the use of SVS/EFVS in NextGen low visibility approach and landing operations. Twelve crews flew approach and landing operations in a simulated NextGen Chicago O'Hare environment. Various scenarios tested the potential for using EFVS to conduct approach, landing, and roll-out operations in visibility as low as 1000 feet runway visual range (RVR). Also, SVS was tested to evaluate the potential for lowering decision heights (DH) on certain instrument approach procedures below what can be flown today. Expanding the portion of the visual segment in which EFVS can be used in lieu of natural vision from 100 feet above the touchdown zone elevation to touchdown and rollout in visibilities as low as 1000 feet RVR appears to be viable as touchdown performance was acceptable without any apparent workload penalties. A lower DH of 150 feet and/or possibly reduced visibility minima using SVS appears to be viable when implemented on a Head-Up Display, but the landing data suggests further study for head-down implementations.

Kramer, Lynda J.↗

NASA NTRSDate not supplied

Defining A Modelling Language to Support Functional Hazard Assessment

Functional Hazard Assessment (FHA) is a key early-stage engineering process that supports the incorporation of safety in design by identifying the high-level functional hazards the system may encounter. While many FHA-like methodologies have been proposed in the design engineering literature, many of these methodologies have had difficulty becoming accepted industry practice. Industry standards, on the other hand, either provide too little recommendation on how to represent the function of the system to perform FHA, or rely on existing design artefacts which insufficiently support the goals of the process. This paper presents some of the problems with current modeling languages (both proposed and used) for FHA which limit the scope, expressiveness, flexibility, and precision of the analysis. It then outlines desirable principles an FHA-supporting analysis language should embody, and introduces the Functional Reasoning Design Language (FRDL), a formal modeling language for describing the functional elements of a system and their interactions, which aims to satisfy these principles. To demonstrate the use of this language, the modeling and hazard analysis of a disaster response drone is presented. While this case study is limited in scope, it highlights how FRDL can represent system function while reducing the ambiguity present in typical FHA-supporting functional modeling languages

Hazard Assessment↗

DOE OSTI2021

Thermo-physical Properties of U-10Mo Monolithic Fuel

Monolithic fuel is a candidate fuel form that is being considered for the conversion of high-performance research reactors. This plate-type fuel consists of a high-density, U-Mo fuel in a monolithic form that is sandwiched between zirconium diffusion barriers and encapsulated in an aluminum cladding. To date, many plates were irradiated with a satisfactory irradiation performance, demonstrating that the conceptual design works. The program is now moving to the qualification phase, a predecessor to the timely conversion of the target reactors. To qualify this fuel system, the program must show that the fuel plates have predictable behavior, meet the safety standards, and perform well in reactors. The requirement of a satisfactory irradiation performance under normal operating conditions is primarily demonstrated by a successful testing. To demonstrate that the fuel system has a predictable behavior, the several key material properties should be quantified accurately since these properties are needed to estimate the thermal and mechanical behavior of the fuel system. Although, there is a large set of thermophysical property data available for unirradiated material, the property data for irradiated fuel is scarce. Since irradiation causes drastic effects in material, a significant change in material properties occurs. Consequently, using representative degradation models becomes essential for accurate performance assessments. This work examines thermal conductivity of U-10Mo, by evaluating recent experimental data from the literature and available theoretical models. The study has discovered inconsistencies in the literature data, revealing that previously developed theoretical models fail to predict the thermal conductivity of irradiated fuel.

42 ENGINEERING↗

NASA NTRS1991

A Dividend in Food Safety

When NASA faced the problem of how and what to feed an astronaut in a sealed capsule under weightless conditions while planning for manned space mission, they enlisted the aid of The Pillsbury Company. There were two principal concerns: barring crumbs of food that might contaminate the spacecraft's atmosphere or float their way into sensitive instruments; and assuring absolute freedom from potentially catastrophic disease-producing bacteria and toxins. Pillsbury quickly solved the first concern, but the other part of the problem was not as easy. They found that with using standard methods, there was no way to be assured there would not be any bacteria. It was concluded that the only way to succeed was to establish control over the entire process, the raw materials, the processing environment and the people involved. Pillsbury developed the Hazard Analysis and Critical Control Point (HACCP) concept. The HACCP is designed to prevent food safety problems rather than to catch them after they have occurred. Three other government agencies are taking preliminary steps toward extending HACCP to meat/poultry and seafood inspection operations. Today, Pillsbury plants are still operating under HACCP.

Source record↗

DOE OSTI2020

Safety-Related Instrumentation & Control Pilot Upgrade Initiation Phase Implementation Report

This research report (1) describes the process followed and products developed during the SR I&C Pilot Project Initial Scoping Phase, and (2) captures lessons learned. Exelon Generation and LWRS collaborated to develop a Digital Transformation Strategy as part of a larger Advanced Concept of Operations. The proposed SR I&C Pilot Upgrade provides a foundation stone for this Digital Transformation that will improve plant safety, reliability, and operational performance while lowering plant Total Cost of Ownership (TCO). Initial Scoping Phase activities for this Pilot Project have been performed in accordance with industry processes that have been adapted to better support digital upgrades. These processes include IP-ENG-001, Standard Design Process (SDP) [Reference 2], NISP-EN-04, Standard Digital Engineering Process (SDEP) [Reference 3], and Electric Power Research Institute (EPRI) Report 3002011816, Digital Engineering Guide (DEG). Completing Initial Scoping Phase Engineering and Operations, Licensing, and Project Management Activities was necessary to sufficiently bound the scope, schedule, and estimated cost of the Project to enable utility management to authorize moving into the Conceptual Design Phase. A significant finding of the Business Case Analysis (BCA) methodology developed and applied as part of this effort was that the growth rate of material costs for sustaining the operation of obsolete SR I&C equipment is accelerating. This directly contributed to the Project Economic Analysis created to justify continuing the Project. Project Initial Scoping Phase lessons learned have also been captured to assist the larger industry in understanding the Digital Transformation Strategy and SR I&C Pilot Project Initial Scoping Phase efforts. This is in keeping with the public/private partnership that has been established between the Department of Energy (DOE) and Exelon for this effort with engagement from the NRC. By addressing first-of-a-kind (FOAK) risks and capturing lessons learned, the SR I&C Pilot Upgrade Project addresses technical, regulatory, and business risks to enable subsequent implementers of similar upgrades.

22 GENERAL STUDIES OF NUCLEAR REACTORS↗

DOE OSTI2024

Statistically-driven Experimental Design to Improve Reference-free Quantification of Small Molecules by Liquid Chromatography-Mass Spectrometry

Non-targeted analysis of small molecules and metabolites in unknown, complex samples using liquid chromatography-tandem mass spectrometry remains challenging. One of the main bottlenecks is the extensive unannotated regions of metabolomics mass spectrometry data, resulting in knowledge gaps. Small molecule annotation in mass spectrometry data has conventionally relied on reference standards and libraries for compound identification and confirmation, which can constrain compound identification to those molecules already known, thus limiting the ability to discover new knowledge and new markers. Retention time prediction can facilitate and expedite unknown compound identification in non-targeted analysis of complex metabolomics samples. Additionally, accurate retention time predictions can also inform sample mixture design for LC-MS/MS analyses. However, current machine learning-based methods for retention time prediction are typically developed for specific chromatographic platforms and are not generalizable across scales. And while technologies and methods to improve reference-free metabolite identification for more comprehensive annotation of unknowns has received much attention, development of the same for quantitation without reference standards has been much more limited, despite its importance in toxicological, environmental, food safety, forensics, and clinical applications. We believe that a reference-free quantitation strategy that exploits mass spectrometry data already collected for reference-free identification can provide much more insight on unknowns, and move the metabolomics field for more complete unknowns characterization. As such, we pursue two efforts to improve upon current state-of-the-art methods in non-targeted analysis: (1) machine learning-based retention time prediction and (2) statistical design of experiments framework for reference-free quantitation. In this work, we develop and demonstrate (1) a generalizable retention time prediction capability across chromatographic conditions and scales, and (2) a statistical design-based framework for response factor contribution elucidation and reference-free quantitation. Evaluation of our retention time prediction model, PrediToR, showed approximately 24% improvement over current models, and we observed approximately 10X improvement in concentration estimation accuracy from our statistical design-based response factor model over a primarily ionization efficiency-based model. We expect that future efforts to improve upon these new capabilities will further advance non-targeted analysis of small molecules towards truly reference-free metabolomics.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗