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IsoForma: An R Package for Quantifying and Visualizing Positional Isomers in Top-Down LC-MS/MS Data

Proteoforms, the different forms of a protein with sequence variations including post-translational modifications (PTMs), execute vital functions in biological systems such as cell signaling and epigenetic regulation. Precisely defining the stoichiometry of PTMs has been challenging because, in the widely used bottom-up proteomics methods, the detection occurs at the peptide level and thus the link between peptides and their specific modification site is lost, resulting in proteoform ambiguity. Advances in top-down mass spectrometry (MS) technology have permitted the direct characterization of intact proteoforms and their exact number of modification sites, allowing for the relative quantification of positional isomers (PI). Proteins with positional isomers refers to proteoforms with identical total mass and set of modifications but varying PTM site combinations. The relative abundance of PI can be estimated by matching proteoform-specific fragment ions to top-down tandem MS (MS2) data to localize and quantify modifications. However, current approaches heavily rely on manual annotation. Here, we present IsoForma, an open-source R package for relative quantification of PI within a single tool. We benchmarked IsoForma’s performance against two existing workflows and highlight the similarity of the results and improvements in speed. Overall, IsoForma provides a streamlined process, reduces the time of conducting isoform-based analyses, and offers an essential framework for developing customized proteoform analysis workflows. Finally, the software is open source and available at https://github.com/EMSL-Computing/isoforma-lib.

59 BASIC BIOLOGICAL SCIENCES↗

Diagnostics: Chapter 8 of the special issue: on the path to tokamak burning plasma operation

This chapter presents the activity conducted by the ITPA topical group (TG) on Diagnostics over about the last 15 years. Following a general introduction of the ITER Diagnostics led by their measurement roles, the document is organized in several subchapters detailing the design support, research and development activity conducted by each of the specialist working groups (WGs) of the TG. Please note that the magnetic diagnostics were supported at the TG without a specific WG. Their status is included in the general introduction. In the following some highlights of the subchapter’s contents are provided. Recent advances in ITER first wall (FW) diagnostics for the measurements of plasma-metallic wall interaction in support of the ITER research plan are reported. An InfraRed imaging Video Bolometer for ITER has been developed and tested on several tokamaks to measure the radiated power loss. A laser-induced breakdown spectroscopy (LIBS) technique which utilizes a pulsed laser beam to ablate locally by forming a crater, will measure local tritium inventory in the FW material. Real-time Residual Gas Analyzers will measure the neutral gas composition in a divertor port and an equatorial port during plasma operation. Due to the full metallic FW environment, the plasma-wall interaction in ITER will face several challenges such as the compromised radiated power and divertor heat flux measurements by reflection. Ray tracing and analysis codes have been developed to eliminate and correct the effects of reflection in the measurements. The characteristics of the reflecting surfaces depending on the roughness and angle of the incidence have been measured by dedicated experiments, and the results were applied to the reflection elimination. For the measurement of the metallic impurity radiation induced by eroded metallic atoms, a vacuum ultraviolet spectrometer has been developed and tested. An extensive thermonuclear diagnostic suite will be required to support the operation of ITER and the planned experimental program for future burning plasma experiments. Due to the harsh environmental conditions, the implementation of diagnostic systems in ITER is a major challenge. These conditions include high levels of neutron and gamma fluxes, neutron heating, particle bombardment. Therefore, the selection and design of diagnostic systems must take into account a number of phenomena previously unseen in diagnostic design. For this reason, the measurement of neutrons and confined or lost fast ions, with particular emphasis on alpha particles, is critical to ITER. The diagnostics associated with these measurements will be important for future plasma-burning experiments at ITER. The high neutron emission and very large plasma size in ITER make neutron diagnostics the main diagnostic method used to measure plasma parameters such as fusion power, fusion power density, ion temperature, energy of fast ions and their spatial distributions in the plasma core. Active spectroscopy techniques are methods where a neutral particle beam is injected into the plasma and information on plasma parameters is extracted from the measurement of line emission resulting from the beam-plasma interaction, either by plasma ions or by beam atoms. Spatial localization is achieved by crossing the beamline and multiple observation lines. The ITER plasma will be a high temperature, moderately dense, fully ionized collisional plasma. The plasma facing surfaces are principally metallic being fashioned from beryllium or tungsten but many other elements, arising from either structural or from operational needs, may enter this plasma. The energy range of the emitted photons range from meV (infra-red) to multi keV (x-rays) and originate from all areas of the plasma volume. The primary role of passive emission diagnostics is to identify what is in the plasma from spectral signatures. Extracting quantitative information from these measurements such as impurity content, ion temperature, rotation, degree of detachment and radiated power depends on calibrated instruments, a physics model of the atomic and molecular processes and plasma transport and an analysis workflow that takes into account environmental effects such as reflections. The particular needs for ITER have prompted a multi-machine, many-year effort to address all these aspects and this chapter reviews the work on diagnostic design, experiments and new analysis techniques. An overview of the laser diagnostics to be implemented on ITER is also provided in this paper. This includes descriptions of the Thomson scattering in the core, edge and divertor regions, polarimetry and interferometry diagnostics used for measuring plasma density and also measurements of helium density in the divertor using Laser Induced Flourescence. Techniques which can allow improvements on current measurements are also addressed in particular expanding poloidal polarimetry measurements to measure field fluctuations and proposed use of dispersion interferometery which has a number of advantages over existing methods. This paper identifies particular areas where further research and testing on existing tokamaks is useful even at this advanced stage to inform the design of diagnostics for ITER. Outstanding areas of concern for the implementation of laser diagnostics, in particular with a view to reliable operation are identified. An overview of the latest developments of microwave diagnostic systems and techniques is given. The primary focus is the contributions for ITER—the next step burning plasma experiment—which is supplemented by describing recent progress of techniques applicable for fusion experiments beyond ITER. The contributions are intentionally kept concise, and are being supplemented by a rich list of references for further studies. Radiation induced effects are receiving continuous and well-deserved attention of the ITER diagnostic community and they are in many cases one of the primary design drivers of the ITER diagnostic systems. The paper summarizes recent progress in this area focusing primarily on the ITER diagnostics but in some cases provides also outlook for the possible solutions for even more demanding radiation environment of fusion reactors beyond ITER. Despite advancements in the area of modeling and simulation of various radiation induced effects, experimental testing in a nuclear environment as close as possible to the target one is still seen as unavoidable for proper qualification of particular diagnostic functional elements. Recent advancement within three diagnostic areas: optical diagnostics, magnetics and bolometers is covered. Encouraging results on qualification of silica glass vacuum window assemblies are presented. In the area of magnetic sensors, progress of irradiation tests performed on ITER in-vessel LTCC inductive sensors is presented with outlook for novel technological approaches to inductive sensors utilizing thick printing and photolithography technologies being highlighted. Summary of advancements in the area of steady state magnetic field sensors based on Hall effect is given. New results of neutron irradiation test of the ITER borosilicate glass inserts for vacuum electrical feedthroughs are summarized finding negligible swelling at target level of neutron fluence. Off-line irradiation tests of fiber optic current sensors for plasma current measurement demonstrated that both for gamma doses up to 5 MGy and a total neutron fluence up to 10 15 cm −2 , radiation induced changes are still compatible with required measurement accuracy on ITER. The ITER bolometers are given as an example how considering radiation effects may influence the diagnostic design. Finally, outlook for future main R&D directions is outlined. All optical and laser-based diagnostics in ITER will be using mirrors to guide plasma radiation toward detectors, cameras and sensors. In the hostile plasma, radiation and particle environment the optical characteristics of diagnostic mirrors will degrade directly affecting the entire performance of involved diagnostic systems. An assessment of factors affecting mirror performance is provided. Among the prime adverse factors are deposition of plasma impurities, sputtering of mirror surface and steam ingress in the vicinity of mirrors. Within the International Tokamak Physics Activity with active support by ITER central team and domestic agencies, the structured research and development (R&D) program on mitigation of risks for diagnostic mirrors is underway. Within this program the mirror material development, the passive mitigation of mirror degradation by using diagnostic ducts and shutters along with an active mirror recovery program comprising the in-situ mirror cleaning and calibration is underway. Recent developments in diagnostic mirror R&D are described in this Chapter along with an example of their implementation of R&D solutions in ITER Infrared Thermography diagnostic. An assessment of still open engineering and physics questions, considerations on mirror risks during an early phase of ITER operation are given along with an overview of diagnostic mirror evolution in the late ITER operation stage toward the demonstration fusion power plant. Several crucial areas of diagnostic R&D outlined in ITER Research Plan are addressed. The basic control groups in a fusion reactor can be broken-down in five categories: (1) plasma position, magnetic configuration, and plasma current control, (2) profile control and confinement optimization, (3) MHD control and suppression, (4) edge dissipation control, radiation and plasma exhaust control and (5) break-down optimization. These categories are coupled via the physics (a control action in one domain will affect the other domains) and via shared actuators (e.g. ECRH for impurity accumulation avoidance, current density distribution control and MHD suppression). Consequently, a supervisory control system should determine the priority of the various control tasks, their couplings, and the interfaces with the safety and interlock system. For the systematic development of the various controllers taking the complexity of the plasma and the control system into account, a model-based approach is required. A short historical overview is given of the developments in systems and control theory and control engineering with special emphasis on those developments that are most relevant for Nuclear Fusion research and operation. An overview is given of the state of the field of fusion plasma control for the control categories. It will be shown how synthetic diagnostics are being developed in ITER and how they are used in diagnostic design and design validation and how they can be in model-based controller synthesis using relatively simple models. In modern control methods, multiple diagnostics are used to constrain relatively simple models. The constrained models provide an estimate for the state. This opens the route to state controllers, such as model predictive control. A major challenge in nuclear fusion research is the coherent combination of data from heterogeneous diagnostics and modeling codes for machine control and safety as well as physics studies. Measured data from different diagnostics often provide information about the same subset of physical parameters. Additionally, information provided by some diagnostics might be needed for the analysis of other diagnostics. A joint analysis of complementary and redundant data allows, e.g. to improve the reliability of parameter estimation, to increase the spatial and temporal resolution of profiles, to obtain synergistic effects, to consider diagnostics interdependencies and to find and resolve data inconsistencies. Physics-based modeling and parameter relationships provide additional information improving the treatment of ill-posed inversion problems. A coherent combination of all kind of available information within a probabilistic framework allows for improved data analysis results. The concept of integrated data analysis (IDA) in the framework of Bayesian probability theory is outlined and contrasted with conventional data analysis. Components of the probabilistic approach are summarized and specific ingredients beneficial for data analysis at fusion devices are discussed.

ITER↗

Buildings Sector Scenarios: Demand-side data to support energy system planning in the United States

The US energy system is in a period of high uncertainty about load growth, its implications for the energy generation mix, and downstream impacts on customer energy costs. In this context, there is a need for comprehensive, credible, and readily-customized projections of energy demand to ensure that planning decisions account for end-use management opportunities to improve system reliability and affordability. Here we introduce the Buildings Sector Scenarios (BSS) dataset, which includes a benchmark suite of such projections for the buildings sector — a key source of energy consumption, peak electricity demand, and consumer energy expenditures. The dataset contains projections through 2050 covering the contiguous United States (CONUS) resolved down to the county, hourly level by sector and end use for electricity demand and to the state, annual level by sector and end use for non-electric fuels. We summarize the BSS analysis workflow and the tools and datasets that support it, document key BSS scenario inputs and modeling assumptions, and outline BSS scenario outputs. We assess the technical quality of the dataset against historical surveys and projected estimates of buildings sector demand. Finally, we provide guidance on how stakeholders can access, use, and reproduce the dataset, and/or create new scenarios to explore their own analysis questions.

Langevin, Jared↗

Accelerating Multivariate Functional Approximation Computation with Domain Decomposition Techniques⋆

Modeling large datasets through Multivariate Functional Approximations (MFA) provide an elegant way to handle many visualization and scientific analysis workflows. The process necessitates scalable data partitioning methods to compute MFA representations efficiently without compromising the accuracy or continuity of the reconstructed solution. We propose a domain -decomposed method for computing the MFA with B -spline bases, which reduces the total work per task and uses a restricted Additive Schwarz (RAS) method to converge the control point data degrees -of -freedom along subdomain boundaries. We provide an in-depth analysis of the parallel approach with domain decomposition solvers, aiming to minimize local subdomain error residuals and recover high -order continuity at subdomain interfaces with appropriate choices of knot overlaps. The communication cost, determined by the overlap regions in the RAS implementation, is optimized to recover the numerical error profile of the single subdomain case. Our proposed method stands in contrast to previous methods, which typically only recover either C 0 or at best C 1 continuity for arbitrary B -spline degree expansions, or those that require post -processing to blend discontinuities in the reconstructed data. We demonstrate the effectiveness of our approach using analytical and real -world datasets in 1D, 2D, and 3D through both strong and weak scaling studies. The performance results indicate that the overall cost of computing the approximation is directly proportional to the underlying nearest -neighbor communication implementation, and is only weakly dependent on the overlap region size that determines the size of the messages. This finding underscores the efficiency and scalability of our proposed method, making it a promising solution for handling large datasets in scientific workflows.

additive Schwarz solvers↗

Energy transport analysis of NSTX plasmas with the TGLF turbulent and NEO neoclassical transport models

This work presents a study of plasma transport at low aspect ratio on the National Spherical Torus Experiment tokamak, where the turbulent and neoclassical energy fluxes calculated by the quasilinear Trapped Gyro Landau Fluid (TGLF) model and the multi species drift-kinetic Neoclassical solver (NEO) are validated against experimental data. The turbulent energy transport of two plasma discharges, one in the L-mode confinement regime and another in the H-mode regime, is dominated by electrostatic drift-wave instabilities, while the ion heat transport has a significant neoclassical contribution. The data analysis workflow is described in detail to understand how the variations of mapping and fitting of experimental data affect the power balance solution and subsequent flux-matching plasma profile predictions with the TGYRO solver. On average, the predicted plasma profiles are consistent with experimental data. However, the solutions are sensitive to various input parameters, including boundary conditions, and the electron-ion coupling. Linear gyrokinetic stability analysis demonstrates close agreement of the real frequencies of unstable modes between TGLF and CGYRO gyrokinetic simulations, but higher growth rates are predicted by TGLF, especially for the H-mode case. Estimates of the low-k modes' contributions to the total flux are consistent with linear stability analysis and the E × B suppression of turbulence in TGLF simulations with the SAT1 saturation model, while the SAT2 saturation model over-predicts the low-k modes' contribution in the H-mode case. Moreover, the results with SAT1 model are consistent with power balance analysis, which indicates only neoclassical ion energy fluxes inside ρ < 0.4 in the L-mode case and $\rho \unicode{x2A7D} 0.7$ in the H-mode case. The presence of multi-scale turbulence and ion-scale driven zonal flow mixing effects are also observed in TGLF scans of the electron turbulent heat flux over a range of temperature gradients and the electron-ion temperature ratio, which could explain the strong model sensitivity to variations of input parameters.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗

Development and implementation of high-throughput proteomic and metabolomics assays by using advanced chromatographic and mass spectrometric systems (CRADA Final Report)

The mission of this CRADA with Agilent was to couple powerful MS platforms (QQQ, IM-QTOFMS) with Agilent’s novel Ultra-High-Performance Liquid Chromatography (UHPLC) fast metabolomic workflows and perform ABF Machine Learning (ML) to generated datasets. Agilent transferred UHPLC methods to PNNL and LBNL and methods were implemented and demonstrated in both labs, achieving total acquisition times of < 10 min. Metabolites analyzed using Agilent’s shared methods included metabolites from central carbon metabolism, common across hosts, and metabolites unique to engineered strains. Standards were acquired in an UHPLC-Drift Tube Ion Mobility Mass Spectrometer (DTIMS) system for the first time within the context of ABF and methods were optimized based on Agilent’s protocols. Samples from ABF hosts Pseudomonas putida, Aspergillus pseudoterreus, Aspergillus niger and Rhodosporidium toruloides were analyzed using the UHPLC-DTIMS platform for a total of 276 runs. A data analysis workflow compatible with the Experimental Data Depot (EDD) and completely shareable was developed for the acquired UHPLC-DTIMS data. Samples were analyzed using a Data Independent Acquisition Approach (DIA), which for most of the standards provided more transitions therefore increasing detection confidence. Using the data acquired by PNNL, LBNL, and Agilent’s specifications from previous ML projects, SNL applied an ensemble ML strategy to pick the best performing model for automated LC-method selection. Finally, with the contribution of the participant labs and Agilent, SNL developed an Automated Method Selection (AMS) software tool to predict the best liquid chromatography method for analysis of any new molecules of interest. Samples with novel pathways and new metabolite targets of interest are generated at a high pace in the ABF. Overall, the project advanced rapid metabolomics by combining liquid chromatography, ion mobility spectrometry, and data-independent mass spectrometry with machine learning. This multidimensional approach uses retention time, collision cross-section, precursor mass, and fragment-ion information to distinguish chemically similar metabolites that can be difficult to resolve using conventional liquid- or gas-chromatography methods. The resulting workflow also provided automated metabolite-identification error estimates, addressing a recognized need for statistical confidence measures in metabolomics.

Petzold, Christopher [Lawrence Berkeley National L↗

SPAROW: Stochastic Programming and Related Optimization Workflows

SAND2026-16703O SPAROW: Stochastic Programming and Related Optimization Workflows is a Python library tool that facilitates the development and solution of stochastic programming problems. It provides a user-friendly class structure for defining stochastic programs through scenario-based representations of uncertainties. SPAROW incorporates multiple optimization strategies, including integer programming with all scenarios, progressive hedging, Benders decomposition, and Snoglode, a novel technique developed by Carnegie Mellon University. It also features interfaces to external solvers and functions that are commonly used in analysis workflows, making it applicable to a wide range of scientific and engineering design challenges, particularly in power grid planning. Sandia National Laboratories is a multimission laboratory managed and operated by National Technology & Engineering Solutions of Sandia, LLC, a wholly owned subsidiary of Honeywell International Inc., for the U.S. Department of Energy’s National Nuclear Security Administration under contract DE-NA0003525.

Hart, William [Sandia National Lab. (SNL-NM), Albu↗

MILK : a Python scripting interface to MAUD for automation of Rietveld analysis

Modern diffraction experiments ( e.g. in situ parametric studies) present scientists with many diffraction patterns to analyze. Interactive analyses via graphical user interfaces tend to slow down obtaining quantitative results such as lattice parameters and phase fractions. Furthermore, Rietveld refinement strategies ( i.e. the parameter turn-on-off sequences) tend to be instrument specific or even specific to a given dataset, such that selection of strategies can become a bottleneck for efficient data analysis. Managing multi-histogram datasets such as from multi-bank neutron diffractometers or caked 2D synchrotron data presents additional challenges due to the large number of histogram-specific parameters. To overcome these challenges in the Rietveld software Material Analysis Using Diffraction ( MAUD ), the MAUD Interface Language Kit ( MILK ) is developed along with an updated text batch interface for MAUD . The open-source software MILK is computer-platform independent and is packaged as a Python library that interfaces with MAUD . Using MILK , model selection ( e.g. various texture or peak-broadening models), Rietveld parameter manipulation and distributed parallel batch computing can be performed through a high-level Python interface. A high-level interface enables analysis workflows to be easily programmed, shared and applied to large datasets, and external tools to be integrated with MAUD . Through modification to the MAUD batch interface, plot and data exports have been improved. The resulting hierarchical folders from Rietveld refinements with MILK are compatible with Cinema: Debye–Scherrer , a tool for visualizing and inspecting the results of multi-parameter analyses of large quantities of diffraction data. In this manuscript, the combined Python scripting and visualization capability of MILK is demonstrated with a quantitative texture and phase analysis of data collected at the HIPPO neutron diffractometer.

97 MATHEMATICS AND COMPUTING↗

Agilent AgileBioFoundry CRADA (Final Report)

The mission of this CRADA with Agilent was to couple powerful MS platforms (QQQ, IM-QTOF-MS) with Agilent’s novel Ultra-High-Performance Liquid Chromatography (UHPLC) fast metabolomic workflows and perform ABF Machine Learning (ML) to generated datasets. Agilent transferred UHPLC methods to PNNL and LBNL and methods were implemented and demonstrated in both labs, achieving total acquisition times of < 10 min. Metabolites analyzed using Agilent’s shared methods included metabolites from central carbon metabolism, common across hosts, and metabolites unique to engineered strains. Standards were acquired in an UHPLC-Drift Tube Ion Mobility Mass Spectrometer (DTIMS) system for the first time within the context of ABF and methods were optimized based on Agilent’s protocols. Samples from ABF hosts Pseudomonas putida, Aspergillus pseudoterreus, Aspergillus niger and Rhodosporidium toruloides were analyzed using the UHPLC-DTIMS platform for a total of 276 runs. A data analysis workflow compatible with the Experimental Data Depot (EDD) and completely shareable was developed for the acquired UHPLC-DTIMS data. Samples were analyzed using a Data Independent Acquisition Approach (DIA), which for most of the standards provided more transitions therefore increasing detection confidence. Using the data acquired by PNNL, LBNL, and Agilent’s specifications from previous ML projects, SNL applied an ensemble ML strategy to pick the best performing model for automated LC-method selection. Finally, with the contribution of the participant labs and Agilent, SNL developed an Automated Method Selection (AMS) software tool to predict the best liquid chromatography method for analysis of any new molecules of interest. Samples with novel pathways and new metabolite targets of interest are generated at a high pace in the ABF. Therefore, our accomplishment in this CRADA improved the efficiency and accuracy of strain testing by developing and implementing fast analytical methods, robust processing tools, and software for predicting the best methods for UHPLC analysis.

97 MATHEMATICS AND COMPUTING↗

Design-Space Data: Informing Common Design Decisions with Pre-Simulated Data

Design Space Exploration (DSE) analysis techniques represent a data-centric approach to integrating performance analysis in early design phases when there is the greatest potential to cheaply improve the energy efficiency of a building. We focus on a novel extension of DSE called Universal Design Space Exploration (UDSE), which leverages massive databases of pre-simulated analysis that represent all possible outcomes of common analysis workflows. These databases, called Design Spaces, become “universal” when a single pre-simulated design space can be re-applied to future unknown projects. Unlike current simulation methods, which require a design to exist before it can be analyzed and often take minutes or hours to simulate, UDSE leverages pre-simulation to deliver rapid and relevant insight as new designs are conceptualized. The data underpinning UDSE enables advanced statistical and Artificial Intelligence methods, allowing UDSE to deliver a greater understanding of the larger problem being explored, rather than simply delivering analysis of several pre-conceived design options. We believe that UDSE can provide instantaneous, relevant analysis for all building design projects at negligible cost. This paper has two main goals, to develop a relevant Universal Design Space that showcases the potential of UDSE and to release this data freely to industry and academia; thereby lowering the barrier to entry to digital literacy in statistics, ML and AI within the architecture, engineering, construction (AEC) industry.

32 ENERGY CONSERVATION, CONSUMPTION, AND UTILIZATI↗

Learning continuous scattering length density profiles from neutron reflectivities using convolutional neural networks

Interpreting neutron reflectivity (NR) data using ad hoc multi-layer models and physics-based models provides information about spatially resolved neutron scattering length density (NSLD) profiles. Recent improvements in data acquisition systems have allowed acquiring thousands of NR curves in a couple of hours, which has led to a need for automated data analysis tools to interpret NR measurements in real-time. Here, we present a machine learning analysis workflow that uses a series of models, based on a convolutional neural network (CNN), to learn the relation between the NSLDs and the NRs, and subsequently produce continuous NSLD profiles directly from NRs. The usefulness of our CNN-based models is demonstrated by constructing NSLDs from NRs of several films containing homopolymer polyzwitterions and diblock copolymers mixed with different types of salts. Comparisons of the NSLDs with those constructed using ad hoc multi-layer models reveal a very good agreement, suggesting the potential of CNN-based models for real-time automated data analysis of NRs.

36 MATERIALS SCIENCE↗

A Scoping Review of Mixed Initiative Visual Analytics in the Automation Renaissance

Artificial agents are increasingly integrated into data analysis workflows, carrying out tasks that were primarily done by humans. Our research explores how the introduction of automation recalibrates the dynamic between humans and automating technology. To explore this question, we conducted a scoping review encompassing twenty years of mixed-initiative visual analytic systems. To describe and contrast the relationship between humans and automation, we developed an integrated taxonomy to delineate the objectives of these mixed-initiative visual analytics tools, how much automation they support, and the assumed roles of humans. Here, we describe our qualitative approach of integrating existing theoretical frameworks with new codes we developed. Our analysis shows that the visualization research literature lacks consensus on the definition of mixed-initiative systems and explores a limited potential of the collaborative interaction landscape between people and automation. Our research provides a scaffold to advance the discussion of human-AI collaboration during visual data analysis. Our integrated taxonomy is available in the form of a web application on https://smonadjemi.github.io/miva.

Monadjemi, Shayan [ORNL] (ORCID:0000000293855969)↗

rabpro: global watershed boundaries, river elevation profiles, and catchment statistics

River and Basin Profiler (rabpro) is a Python package to delineate watersheds, extract river flowlines and elevation profiles, and compute watershed statistics for any location on the Earth’s surface. As fundamental hydrologically-relevant units of surface area, watersheds are areas of land that drain via aboveground pathways to the same location, or outlet. Delineations of watershed boundaries are typically performed on digital elevation models (DEMs) that represent surface elevations as gridded rasters. Depending on the resolution of the DEM and the size of the watershed, delineation may be very computationally expensive. With this in mind, we designed rabpro to provide user-friendly workflows to manage the complexity and computational expense of watershed calculations given an arbitrary coordinate pair. In addition to basic watershed delineation, rabpro will extract the elevation profile for a watershed’s mainchannel flowline. This enables the computation of river slope, which is a critical parameter in many hydrologic and geomorphologic models. Finally, rabpro provides a user-friendly wrapper around Google Earth Engine’s (GEE) Python API to enable cloud-computing of zonal watershed statistics and/or time-varying forcing data from hundreds of available datasets. Altogether, rabpro provides the ability to automate or semi-automate complex watershed analysis workflows across broad spatial extents.

54 ENVIRONMENTAL SCIENCES↗

Evaluation of Portable Programming Models to Accelerate LArTPC Detector Simulations

The Liquid Argon Time Projection Chamber (LArTPC) technology is widely used in high energy physics experiments, including the upcoming Deep Underground Neutrino Experiment (DUNE). Accurately simulating LArTPC detector responses is essential for analysis algorithm development and physics model interpretations. Accurate LArTPC detector response simulations are computationally demanding, and can become a bottleneck in the analysis workflow. Compute devices such as General-Purpose Graphics Processing Units (GPGPUs) have the potential to substantially accelerate simulations compared to traditional CPU-only processing. The software development that requires often carries the cost of specialized code refactorization and porting to match the target hardware architecture. With the rapid evolution and increased diversity of the computer architecture landscape, it is highly desirable to have a portable solution that also maintains reasonable performance. We report our ongoing effort in evaluating Kokkos as a basis for this portable programming model using LArTPC simulations in the context of the Wire-Cell Toolkit, a C++ library for LArTPC simulations, data analysis, reconstruction and visualization.

46 INSTRUMENTATION RELATED TO NUCLEAR SCIENCE AND ↗

Evaluation of Portable Programming Models to Accelerate LArTPC Detector Simulations

The Liquid Argon Time Projection Chamber (LArTPC) technology is widely used in high energy physics experiments, including the upcoming Deep Underground Neutrino Experiment (DUNE). Accurately simulating LArTPC detector responses is essential for analysis algorithm development and physics model interpretations. Accurate LArTPC detector response simulations are computationally demanding, and can become a bottleneck in the analysis workflow. Compute devices such as General-Purpose Graphics Processing Units (GPGPUs) have the potential to substantially accelerate simulations compared to traditional CPU-only processing. The software development for these compute accelerators often carries the cost of specialized code refactorization and porting to match the target hardware architecture. With the rapid evolution and increased diversity of the computer architecture landscape, it is highly desirable to have a portable solution that also maintains reasonable performance. We report our ongoing effort in evaluating Kokkos as a basis for this portable programming model using LArTPC simulations in the context of the Wire-Cell Toolkit, a C++ library for LArTPC simulations, data analysis, reconstruction and visualization.

47 OTHER INSTRUMENTATION↗

Sensor cost-effectiveness analysis for data-driven fault detection and diagnostics in commercial buildings

Data-driven building fault detection and diagnostics (FDD) is heavily dependent on sensors. However, common sensors from Building Automation Systems are not optimized to maximize accuracy in FDD. Installing additional sensors that provide more detailed building system information is key to maximizing the performance of FDD solutions. Here in this paper, we present a sensor cost analysis workflow to quantify the economic implications of installing new sensors for FDD using the concept of sensor threshold marginal cost (STMC). STMC does not represent actual sensor cost. Rather, it represents a target cost based on the economic benefit that would be realized through improved FDD performance and one or more specified economic criteria. We calculate STMCs for multiple possible fault types and use fault prevalence information to aggregate STMCs into a single dollar value to determine the cost-effectiveness of a potential sensor investment. We conducted a case study using Oak Ridge National Laboratory's Flexible Research Platform (FRP) test facility as a reference. The case study demonstrates the feasibility of the analysis and highlights the key cost considerations in sensor selection for FDD. The results also indicate that identifying and installing the few key sensor(s) is critical to cost-effectively improve FDD performance.

32 ENERGY CONSERVATION, CONSUMPTION, AND UTILIZATI↗

ANS Winter 2024 Summary: MCCAFE: The Monte Carlo Constructor for ATR Fuel Elements

The Irradiation Experiment Neutronics Analysis Department at Idaho National Laboratory (INL) has implemented a new analysis workflow for experiments in the Advanced Test Reactor (ATR). One key piece of this workflow is the Monte Carlo Constructor for ATR Fuel Elements, or MCCAFE. For each ATR operating cycle, the Reactor and Nuclear Safety Engineering (RNSE) Department first solves the core in eigenvalue mode and depletes the driver fuel materials. In a separate calculation, neutronics analysts model and deplete the materials of one or more irradiation experiments, usually in a series of fixed-source Monte Carlo N-Particle (MCNP) models of the ATR for neutron transport calculations. It was desirable to use the results of the former calculations to inform the models of the latter. MCCAFE is a Python program developed using American Society of Mechanical Engineers Nuclear Quality Assurance-1 procedures at INL. Its purpose is to take the calculated results from the RNSE depletion solutions and the measured or projected operating parameters from the Nuclear Data Management and Analysis System (NDMAS) to generate fixed-source models of the ATR core at given points in time across one or more cycles.

99 - GENERAL AND MISCELLANEOUS↗

Fast Reactor Physics Model Verification Studies using ARC and PyARC Workflows

PyARC was recently developed at Argonne National Laboratory to automate many of the tasks required in the ARC (Argonne Reactor Computation) fast reactor simulation workflow, from input file generation, code execution, data transfer between ARC codes, and output postprocessing. PyARC will likely be the path forward to train new users of the ARC codes with the goal of wide adoption by the national laboratories, academia, and industry. In particular, for the ANL-JAEA collaboration under the Civil Nuclear Working Group (CNWG) project agreement NE-01, PyARC will be used to model the Joyo and EBR-II reactors for comparisons with measured data and calculated results from JAEA (Task 3: Fast Reactor Fuel and Core). As an additional avenue for verification and validation, this report investigates the use of PyARC towards a variety of existing ARC-based reactor models, in order to understand its efficacy in replicating the behavior of base ARC codes and better understand any limitations within modeling realistic fast reactor problems. To this end, PyARC was used to model the Joyo MKI, RBEC Benchmark-M, PRISM Mod-B, and EBR-II Run 138B cores, and its results were compared to those from existing ARC-based models. It was found that for hexagonal-based geometries PyARC was able to replicate the behavior of ARC codes to within 10 pcm for small reactor cores, and ~150pcm difference in eigenvalue for larger cores. These discrepancies are attributed primarily to differences in local mesh refinement options between ARC and PyARC, which currently cannot be resolved with PyARC’s latest version (1.6.0). In some of these cases, PyARC was used to model steady-state problems with initial core compositions originating from a prior REBUS depletion calculation. While PyARC was not designed to support such steady-state calculations, workarounds were applied to replicate the behavior of ARC-based calculations as closely as possible. Thus, these results demonstrate the wide extent to which they can be applied to fast reactor problems while still providing immense benefit to the user in terms of automating and standardizing common routines within the fast reactor analysis workflow. This study concluded that PyARC will be suitable for modeling the steady-state conditions of the EBR-II and Joyo fast reactors as part of the CNWG project agreement.

22 GENERAL STUDIES OF NUCLEAR REACTORS↗