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Analysis Program 2022 Annual Progress Report

The VTO Analysis Program supports mission-critical technological, economic, and interdisciplinary analyses to assist in prioritizing VTO technology investments and to inform research portfolio planning. These efforts provide essential vehicle and market data, modeling and simulation, and integrated and applied analyses, using the unique capabilities, analytical tools, and expertise resident in the DOE’s national laboratory system. VTO Analysis projects also demonstrate additional capabilities and expertise provided by research partnerships that may include academia, the private sector, and non-profit organizations.

33 ADVANCED PROPULSION SYSTEMS↗

Analysis Program (2023 Annual Progress Report)

This document summarizes the progress of VTO Analysis projects supported during the fiscal year 2023. The VTO Analysis Program supports mission-critical technological, economic, and interdisciplinary analyses to assist in prioritizing VTO technology investments and to inform research portfolio planning. These efforts provide essential vehicle and market data, modeling and simulation, and integrated and applied analyses, using the unique capabilities, analytical tools, and expertise resident in the DOE’s national laboratory system. VTO Analysis projects also demonstrate additional capabilities and expertise provided by research partnerships that may include academia, the private sector, and non-profit organizations.

33 ADVANCED PROPULSION SYSTEMS↗

Hydrological connectivity: a review and emerging strategies for integrating measurement, modeling, and management

This review synthesizes methods for measuring, modeling, and managing hydrologic connectivity, offering pathways to improve practices and address environmental challenges (e.g., climate change) and sustainability. As a key driver of water movement and nutrient cycling, hydrologic connectivity influences flood mitigation, water quality regulation, and biodiversity conservation. However, traditional field-based methods (e.g., dye tracing), indirect measurements (e.g., runoff analysis), and remote sensing techniques (e.g., InSAR) often struggle to capture the complexity of catchment-scale interactions. Similarly, modeling approaches—including process-based and percolation theory-based models, graph theory, and entropy-based metrics—face limitations in fully representing these interconnected processes. Both modeling and measurement techniques are constrained by inadequate spatial and temporal coverage, high data demands, computational complexity, and difficulties in representing subsurface connectivity. Subsequently, we critique current management practices that prioritize isolated variables (e.g., streamflow, sediment transport) over system-wide strategies and emphasize the need for adaptive, connectivity-based approaches in water resource planning and restoration. Moving forward, we highlight the importance of interdisciplinary collaboration, technological innovations (e.g., AI-driven modeling, real-time monitoring), and integrated frameworks to improve connectivity measurement, modeling, and adaptive management to restore fragmented hydrologic networks. This integrated approach sets the stage for transformative water resource management, fostering proactive policy development and stakeholder engagement.

Dwivedi, Dipankar↗

Progressive Band Selection

Progressive band selection (PBS) reduces spectral redundancy without significant loss of information, thereby reducing hyperspectral image data volume and processing time. Used onboard a spacecraft, it can also reduce image downlink time. PBS prioritizes an image's spectral bands according to priority scores that measure their significance to a specific application. Then it uses one of three methods to select an appropriate number of the most useful bands. Key challenges for PBS include selecting an appropriate criterion to generate band priority scores, and determining how many bands should be retained in the reduced image. The image's Virtual Dimensionality (VD), once computed, is a reasonable estimate of the latter. We describe the major design details of PBS and test PBS in a land classification experiment.

Fisher, Kevin↗

JACIE: A Model Partnership

The National Aeronautics and Space Administration (NASA), National Oceanic and Atmospheric Administration (NOAA), the United States Department of Agriculture (USDA), and the United States Geological Survey (USGS), and their associates and partners, are directly responsible for establishing and leading a unique interagency team of scientists and engineers who work together to evaluate and enhance the quality remote sensing data for commercial and government use. This team is called "the Joint Agency Commercial Imagery Evaluation (JACIE) team". The team works together to define, prioritize, assign, and assess civil and commercial image quality and jointly sponsors an annual JACIE Civil Commercial Imagery Evaluation workshop with participation support from the remote sensing calibration and validation science community.

Image Data↗

Toward equitable environmental exposure modeling through convergence of data, open, and citizen sciences: an example of air pollution exposure modeling amidst increasing wildfire smoke

Exposure modeling is critical in environmental epidemiology and human health but may face challenges (e.g., skewed data, unequal error, context-insensitive validation, and computational demands). Modeling decisions reflect the intended use of the models and the values that modelers prioritize. We aimed to provide a conceptual framework and machine learning (ML) modeling protocols that address these issues. With 500m-gridded hourly PM 2.5 and O 3 levels in Illinois before, during, and after the 2023 Canadian wildfire season as a motivating example, we conducted modeling experiments to evaluate modeling methods, guided by three domains we propose based on theories of science: 1) Data Diversity, leveraging open and citizen science data to enhance inclusivity, parsimony, and representativeness; 2) Equitable Accuracy, ensuring fairly distributed uncertainties across subpopulations; and 3) Sustainable Modeling, balancing accuracy with reducing computational demands to promote accessibility for under-resourced researchers. Here, we found that ML with publicly available data can achieve high accuracy. Depending on methods, performance may vary substantially, even with identical input data. Large but skewed data may reduce performance. Misuse of cross-validation protocols can underestimate prediction error; although we observed R 2 s of ∼98 %, the modeled estimates varied significantly, indicating the need for careful model validation. By using new modeling protocols including representativeness-considered training and validation data and a new loss function, we achieved high agreement between estimates and ground-based measurements (e.g., R 2 = ∼90 % for PM 2.5 ; ∼80 % for O 3 ), equally distributed errors across sociodemographic strata and urban–rural divides, and reduction in computation time—from several weeks or months to a few days.

Exposure assessment↗

The VST ATLAS quasar survey I: Catalogue of photometrically selected quasar candidates

We present the VST ATLAS Quasar Survey, consisting of ~1229 000 quasar (QSO) candidates with 16 < g < 22.5 over ~4700 deg 2 . The catalogue is based on VST ATLAS+NEOWISE imaging surveys and aims to reach a QSO sky density of 130 deg –2 for $z$ < 2.2 and ~30 deg –2 for $z$ > 2.2. To guide our selection, we use X-ray/UV/optical/MIR data in the extended William Herschel Deep Field (WHDF) where we find a g < 22.5 broad-line QSO density of 269 ± 67 deg –2 , roughly consistent with the expected ~196 deg –2 . We find that ~25 per cent of our QSOs are morphologically classed as optically extended. Overall, we find that in these deep data, MIR, UV, and X-ray selections are ~70–90 per cent complete while X-ray suffers less contamination than MIR and UV. MIR is however more sensitive than X-ray or UV to $z$ > 2.2 QSOs at g < 22.5 and the S X (0.5 – 10 keV) > 1 X 10 -14 ergs cm –2 s –1 limit of eROSITA. We adjust the selection criteria from our previous 2QDES pilot survey and prioritize VST ATLAS candidates that show both UV and MIR excess, also selecting candidates initially classified as extended. We test our selections using data from DESI (which will be released in DR1) and 2dF to estimate the efficiency and completeness, and we use ANNz2 to determine photometric redshifts. Applying over the ~4700 deg 2 ATLAS area gives us ~ 917 000 $z$ < 2.2 QSO candidates of which 472 000 are likely to be $z$ < 2.2 QSOs, implying a sky density of ~100 deg –2 , which our WHDF analysis suggests will rise to at least 130 deg –2 when eROSITA X-ray candidates are included. At $z$ > 2.2, we find ~310() 000 candidates, of which 169 000 are likely to be QSOs for a sky density of ~36 deg –2 .

79 ASTRONOMY AND ASTROPHYSICS↗

Visible - Near Infrared Spectral Indices for Mapping Mineralogy and Chemistry with OSIRIS-REx

The primary objective of the Origins, Spectral Interpretation, Resource Identification, SecurityRegolith Explorer (OSIRIS-REx) mission is to return to Earth a pristine sample of carbonaceous material from the primitive asteroid (101955) Bennu. To support compositional mapping as part of sample site selection and characterization, we tested 95 spectral parameters on visible to near infrared laboratory reflectance data of minerals and carbonaceous meteorites to find which of these parameters reliably identified spectral features of interest. Most spectral parameters had high positive detection rates when used on spectra of pure, single component materials. The meteorite spectra have fewer and weaker absorption features and, as a result, fewer detections with the spectral parameters. Parameters targeting absorptions at 0.7 and 2.7 – 3 µm, which arise due to hydrated minerals, were most successful for the meteorites. Based on these results, we have identified a set of 17 parameters that are most likely to be useful at Bennu and spectral analogs. These parameters detect olivines, pyroxenes, carbonates, water/OH-bearing minerals, serpentines, ferric minerals, and organics. Particle size and albedo are known to affect band depth but had a negligible impact on parameter accuracy. The effect of instrument-like noise added to the laboratory spectra can result in more false positive detections, but these exhibit large errors. Our study has determined the prioritization of spectral parameters used for OSIRISREx spectral analysis and mapping and informs the reliability of all parameter-derived data products.

Hannah H Kaplan↗

Leveraging 13C-Labeling to Assign Molecular Formulas to Unknown Yeast Metabolites

Mass spectrometry analyses have identified tens of thousands of unknown small molecule-associated peaks in different biological specimens. Notably, even the simplest and best studied organisms like Escherichia coli and Saccharomyces cerevisiae yield thousands of unknown peaks. A key question is how many of these reflect actual novel endogenous metabolites. To explore this, Mahieu and Patti used complete 13 C -labeling in E. coli to credential peaks as biological. This reduced the number of unknowns by more than 90%. Here, we carry out similar uniform 13 C-labeling in the Baker’s yeast S. cerevisiae and two less-studied bioenergy-relevant yeasts Rhodotorula toruloides (lipid producer) and Issatchenkia orientalis (organic acid producer). Identification of unknown metabolite peaks and their molecular formulas is facilitated through software tailored for 13 C labeling data and resulting knowledge of carbon atom count. A classification model evaluates the plausibility of each candidate formula, with peaks lacking plausible candidate formulas unlikely to reflect metabolite molecular ions. This approach prioritizes about one hundred candidate abundant unknown metabolites with logical molecular formulas. Most of these are species-specific rather than conserved across yeasts, and more are found in the nonmodel yeasts than S. cerevisiae. Thus, 13 C-labeling data on unknown metabolites highlights the potential for discovering new metabolites and pathways in nonmodel yeasts.

Carbon↗

Integrated multi-omic characterizations of the synapse reveal RNA processing factors and ubiquitin ligases associated with neurodevelopmental disorders

The molecular composition of the excitatory synapse is incompletely defined due to its dynamic nature across developmental stages and neuronal populations. To address this gap, we apply proteomic mass spectrometry to characterize the synapse in multiple biological models including the fetal human brain and hiPSC-derived neurons. To prioritize the identified proteins, we develop an orthogonal multi-omic screen of genomic, transcriptomic, interactomic, and structural data. This data-driven framework identifies proteins with key molecular features intrinsic to the synapse, including characteristic patterns of biophysical interactions and cross-tissue expression. The multi-omic analysis captures synaptic proteins across developmental stages and experimental systems, including 493 synaptic candidates supported by proteomics. We further investigate three such proteins that are associated with neurodevelopmental disorders – the CUL3 E3 ubiquitin ligase, the DDX3X and YBX1 nucleic-acid binding proteins – by mapping their networks of physically interacting synapse proteins or transcripts. Our study demonstrates the potential of an integrated multi-omic approach to systematically and more comprehensively resolve the synaptic architecture.

59 BASIC BIOLOGICAL SCIENCES↗

Global characterization of biosynthetic gene clusters in non-model eukaryotes using domain architectures

Abstract The majority of pharmaceuticals are derived from natural products, bioactive compounds naturally synthesized by organisms to provide evolutionary advantages. Although the rich evolutionary history of eukaryotic algal species implicates a high potential for natural product-based drug discovery, it remains largely untouched. This study investigates 2762 putative biosynthetic gene clusters (BGCs) from 212 eukaryotic algal genomes. To analyze a vast set of structurally diverse BGCs, we employed comparative analysis based on the vectorization of biosynthetic domains, referred to as biosynthetic domain architecture (BDA). By characterizing core biosynthetic machineries through BDA, we identified key BDAs of modular BGCs in diverse eukaryotes and introduced 16 candidate modular BGCs with similar BDAs to previously validated BGCs. This study provides a global characterization of eukaryotic algal BGCs, offering an alternative to laborious manual curation for BGC prioritization.

59 BASIC BIOLOGICAL SCIENCES↗

SANE: strategic autonomous non-smooth exploration for multiple optima discovery in multi-modal and non-differentiable black-box functions

Both computational and experimental material discovery bring forth the challenge of exploring multidimensional and multimodal parameter spaces, such as phase diagrams of Hamiltonians with multiple interactions, composition spaces of combinatorial libraries, material structure image spaces, and molecular embedding spaces. Often these systems are black-boxes and time-consuming to evaluate, which resulted in strong interest towards active learning methods such as Bayesian optimization (BO). However, these systems are often noisy which make the black box function severely multi-modal and non-differentiable, where a vanilla BO can get overly focused near a single or faux optimum, deviating from the broader goal of scientific discovery. To address these limitations, here we developed Strategic Autonomous Non-Smooth Exploration (SANE) to facilitate an intelligent Bayesian optimized navigation with a proposed cost-driven probabilistic acquisition function to find multiple global and local optimal regions, avoiding the tendency to becoming trapped in a single optimum. To distinguish between a true and false optimal region due to noisy experimental measurements, a human (domain) knowledge driven dynamic surrogate gate is integrated with SANE. We implemented the gate-SANE into pre-acquired piezoresponse spectroscopy data of a ferroelectric combinatorial library with high noise levels in specific regions, and piezoresponse force microscopy (PFM) hyperspectral data. SANE demonstrated better performance than classical BO to facilitate the exploration of multiple optimal regions and thereby prioritized learning with higher coverage of scientific values in autonomous experiments. Our work showcases the potential application of this method to real-world experiments, where such combined strategic and human intervening approaches can be critical to unlocking new discoveries in autonomous research.

Biswas, Arpan [University of Tennessee, Knoxville,↗

Enabling Realistic Communications Evaluations for ADMS

Increasing penetration levels of inverter-based distributed energy resources (DERs) in distribution systems are creating challenges in system operation. Currently, wired or proprietary wireless communications are used by advanced distribution management systems (ADMS) to detect the state of the system and control the DERs for optimal operation. Wireless communications are an alternative solution that can enable connectivity between the dispersed assets used in distribution system applications. As demand for the seamless integration of distributed energy resources (DERs) continues to increase, proper networking and communications systems are becoming important to support the DER infrastructure. This report summarizes validation of a private wireless LTE network in a laboratory environment. The purpose of this work is to 1) demonstrate the effectiveness of private wireless LTE communication for grid applications and 2) provide a means of evaluating latency and overall performance of wireless communication in grid applications. First, private wireless LTE communication was validated in a direct transfer trip relaying scenario as an example of one-way communications using grid equipment. This study provided a baseline understanding of the variation in latency for seven different kinds of wireless scenarios shown in Figure A below. As expected, weak (attenuated) wireless signal-based communication yielded the widest ranges in latency. When higher priority was set for the trip signal communication, this resulted in lower latency in communication timing. In the final phase of this project, the private wireless LTE network was validated using two-way communications in an advanced distribution management system (ADMS) testbed which was developed in the ESIF at NREL. The purpose of this was to study the impact of wireless communication on grid performance.

24 POWER TRANSMISSION AND DISTRIBUTION↗

Testing and validating SMDS algorithms implemented in the cloud

Pacific Northwest National Laboratory (PNNL) provided technical assistance to NorthWrite Inc. under the Small Business Vouchers (SBV) Pilot. NorthWrite delivered services to owners of small commercial buildings, using a cloud-based service to monitor, control, and optimize building operations, saving energy and reducing operating costs for the owners while ensuring that occupant comfort needs were consistently met. NorthWrite had a longstanding desire to add a new suite of diagnostic capabilities to their service offering and had been trying, without success, to incorporate several diagnostic algorithms published by PNNL. These algorithms arise from research previously supported by BTO. Through the SBV awarded to NorthWrite, PNNL made available technical knowledge regarding the derivation and application of the following sets of algorithms for use in the NorthWrite Cloud-based service delivery system: • algorithms for monitoring rooftop packaged air conditioners and heat pumps (often referred to as rooftop units or RTUs) and diagnosing faults in these units, • advanced algorithms for automated fault detection and diagnosis of other equipment found in small buildings, and • algorithms for identifying, prioritizing, and assessing the economic effectiveness of implementing energy saving measures in small commercial buildings based on sensed data. The PNNL researchers involved were the original developers of these algorithms, had a unique understanding of the derivation of the algorithms, and had the source data used for this derivation. Further, the PNNL researchers had extensive experience using these algorithms in the laboratory, unique experience applying these algorithms in real-world small commercial buildings and could solve a number of key problems that NorthWrite and other users faced in using these algorithms at scale. In addition, PNNL had recently installed a pair of RTUs in a laboratory setting that were instrumented and connected with data acquisition systems that provided a unique test rig for validating the algorithms before NorthWrite began to deploy their new services in the field.

32 ENERGY CONSERVATION, CONSUMPTION, AND UTILIZATI↗

DOE BSSD Performance Management Metrics Report Q2

The vision of the National Microbiome Data Collaborative (NMDC) centers on the concept of connecting data, people, and ideas to advance microbiome innovation and discovery. Building data infrastructure, while key to NMDC’s ability to execute on our vision, can only go so far in creating scientific impact. By fostering strong community partnerships and developing a set of robust community outreach and training programs, we are able to turn our products – the Submission Portal, NMDC EDGE, and the Data Portal – into tools that empower the scientific community. Our multi-pronged community building approach spans individual researchers, research teams, consortia and scientific societies, and institutions and federal agencies. To foster a collaborative and inclusive community-centered environment, we have identified three strategic objectives to promote an inclusive and connected community: (1) recognize and support the diverse research needs and perspectives of the microbiome research community; (2) promote best practices across the microbiome community, from researchers to funders, through community-driven practices (FAIR, CARE, and TRUST); and (3) build a microbiome ecosystem that enables scientific discovery and innovation across stakeholders. These strategic objectives allow our team to focus on impact across a diverse range of activities, from launching the American Society for Microbiology (ASM) Microbiome Data Prize to supporting the Ambassador and Champions programs fostering learning and building a collaborative network. We broadly communicate our work through social media (X/Twitter, LinkedIn, and Instagram), The Microbiome Standard (our quarterly newsletter), and Annual Reports. All our work is underpinned by a strong commitment to diversity, equity, and inclusion as articulated in our Action Plan that tracks progress towards key metrics. A core component of our engagement strategy is user research. User research ensures the Submission Portal, NMDC EDGE, Data Portal, and the new Field Notes mobile app are designed with and for the scientific community. Our user research efforts consist of asking researchers exploratory questions to collect information on researcher priorities, methodologies, and perceptions to ensure that we are aware of the current state of microbiome research. Our usability testing provides researchers with prototypes or test environments of the NMDC products, and we capture valuable information on how users interact with the products to make improvements. Given the diverse nature of microbiome work, we acknowledge that we are not aware of all pressing data challenges and thus rely on the research community to help us identify the most important issues to prioritize. To date, we have conducted 24 interviews and one beta-testing call with 10 participants across all NMDC products, which have generated 321 insights and 120 action items. Herein, we describe the ways we engage with the microbiome research community to advance the NMDC mission.

59 BASIC BIOLOGICAL SCIENCES↗

Orbit transfer rocket engine technology program: Automated preflight methods concept definition

The possibility of automating preflight engine checkouts on orbit transfer engines is discussed. The minimum requirements in terms of information and processing necessary to assess the engine'e integrity and readiness to perform its mission were first defined. A variety of ways for remotely obtaining that information were generated. The sophistication of these approaches varied from a simple preliminary power up, where the engine is fired up for the first time, to the most advanced approach where the sensor and operational history data system alone indicates engine integrity. The critical issues and benefits of these methods were identified, outlined, and prioritized. The technology readiness of each of these automated preflight methods were then rated on a NASA Office of Exploration scale used for comparing technology options for future mission choices. Finally, estimates were made of the remaining cost to advance the technology for each method to a level where the system validation models have been demonstrated in a simulated environment.

Erickson, C. M.↗

Real-Time Detection of Dust Devils from Pressure Readings

A method for real-time detection of dust devils at a given location is based on identifying the abrupt, temporary decreases in atmospheric pressure that are characteristic of dust devils as they travel through that location. The method was conceived for use in a study of dust devils on the Martian surface, where bandwidth limitations encourage the transmission of only those blocks of data that are most likely to contain information about features of interest, such as dust devils. The method, which is a form of intelligent data compression, could readily be adapted to use for the same purpose in scientific investigation of dust devils on Earth. In this method, the readings of an atmospheric- pressure sensor are repeatedly digitized, recorded, and processed by an algorithm that looks for extreme deviations from a continually updated model of the current pressure environment. The question in formulating the algorithm is how to model current normal observations and what minimum magnitude deviation can be considered sufficiently anomalous as to indicate the presence of a dust devil. There is no single, simple answer to this question: any answer necessarily entails a compromise between false detections and misses. For the original Mars application, the answer was sought through analysis of sliding time windows of digitized pressure readings. Windows of 5-, 10-, and 15-minute durations were considered. The windows were advanced in increments of 30 seconds. Increments of other sizes can also be used, but computational cost increases as the increment decreases and analysis is performed more frequently. Pressure models were defined using a polynomial fit to the data within the windows. For example, the figure depicts pressure readings from a 10-minute window wherein the model was defined by a third-degree polynomial fit to the readings and dust devils were identified as negative deviations larger than both 3 standard deviations (from the mean) and 0.05 mbar in magnitude. An algorithm embodying the detection scheme of this example was found to yield a miss rate of just 8 percent and a false-detection rate of 57 percent when evaluated on historical pressure-sensor data collected by the Mars Pathfinder lander. Since dust devils occur infrequently over the course of a mission, prioritizing observations that contain successful detections could greatly conserve bandwidth allocated to a given mission. This technique can be used on future Mars landers and rovers, such as Mars Phoenix and the Mars Science Laboratory.

Wagstaff, Kiri↗

LMI Automated Air Cargo Operations Market Research and Forecast

Air cargo companies and aircraft manufacturers are making significant investments to enable the movement of cargo via various levels of automated aircraft, such as aircraft with simplified operations requiring a pilot, remotely monitored or piloted aircraft, and fully autonomous aircraft. These investments will enable greater utilization of aircraft while unlocking new air markets traditionally served by ground transportation only. Many cargo companies and aerospace experts envision an operating environment where a single pilot can remotely pilot numerous aircraft for significant increases in aircraft utilization. The future operating environment is also expected to include air cargo companies flying smaller aircraft from airports and distribution centers outside of major U.S. cities directly to city centers, avoiding congested roads and increasing the velocity of cargo shipments, particularly those that are high-value, time-sensitive, and security sensitive (e.g., pharmaceuticals). These are just a few benefits and use cases cargo companies and aerospace experts see with the advancement of automated aircraft. To better understand industry’s direction, NASA asked the LMI team to research the forecasted market, timeline, risks, and opportunities for integrating unmanned air cargo vehicles into the National Airspace System (NAS) for the development and prioritization of the NASA Air Traffic Management Exploration’s research portfolio. To begin the market assessment, we gathered data via numerous interviews with key stakeholders and subject matter experts and literature reviews. We then incorporated the data into a custom-developed systems dynamics model and visualization dashboard. The systems dynamics model classifies the size of the market (e.g., overall fleet size of automated aircraft) for four distinct use cases over the next 20 years. The model projects the year in which various types of automated aircraft will enter the commercial cargo market based on our team’s collective research on when the aircraft will become viable due to manufacturing and certification timelines and the lifespan of current, traditional aircraft in service, to name a few factors. While this report defines our team’s estimated timeline of entry and growth, the model is dynamic—it enables NASA users to change variables based on future-year events. If the necessary technology does not mature in accordance with our assumptions, then NASA can change the entry of service point to a future year to evaluate the changes in market size in the out years. This flexibility will be key to deciding when and how NASA should invest in various areas.

air traffic management↗