Results for “data analysis, visualization” — Page 21

DOE OSTI2025

Trust Your Gut: Comparing Human and Machine Inference from Noisy Visualizations

People commonly utilize visualizations not only to examine a given dataset, but also to draw generalizable conclusions about the underlying models or phenomena. Prior research has compared human visual inference to that of an optimal Bayesian agent, with deviations from rational analysis viewed as problematic. However, human reliance on non-normative heuristics may prove advantageous in certain circumstances. We investigate scenarios where human intuition might surpass idealized statistical rationality. In two experiments, we examine individuals’ accuracy in characterizing the parameters of known data-generating models from bivariate visualizations. Our findings indicate that, although participants generally exhibited lower accuracy compared to statistical models, they frequently outperformed Bayesian agents, particularly when faced with extreme samples. Participants appeared to rely on their internal models to filter out noisy visualizations, thus improving their resilience against spurious data. However, participants displayed overconfidence and struggled with uncertainty estimation. They also exhibited higher variance than statistical machines. Our findings suggest that analyst gut reactions to visualizations may provide an advantage, even when departing from rationality. These results carry implications for designing visual analytics tools, offering new perspectives on how to integrate statistical models and analyst intuition for improved inference and decision-making. The data and materials for this paper are available at https://osf.io/qmfv6

human-machine collaboration↗

DOE OSTI2024

Data-Informed Evaluation Framework for Integrated Energy Systems: Insights from Power, Process Heat, and Hydrogen Production Applications

The multi-criteria decision analysis (MCDA) framework provides a systematic evaluation of the diverse preferences and performance metrics associated with alternative solutions. This approach is advantageous over a single-criterion methodology, which are only valid under conditions that assume ceteris paribus or an "apples-to-apples" comparison. However, selecting suitable technologies for integrated energy systems (IES) can be likened to an "apples-to-oranges" comparison, given the heterogeneous factors at stake. These factors include economics and performance parameters, geological compatibility, and environmental impacts. Consequently, past research has often employed a mixture of qualitative and quantitative criteria tailored to the specific interests of each study. While the method proves effective in handling the intricate interplay of criteria, the resulting rankings and scores can vary from study to study. This inconsistency is introduced from the use of subjectively defined thresholds and weights. As a result, decision-makers frequently find it challenging to establish clear connections between specific criteria and the resulting scores, as the transformation of criteria into ordinal scores results in a substantial loss of information. To address this challenge, we introduce a data-informed IES evaluation framework that offers comprehensive, interpretable, and traceable evaluations backed by quantifiable rationale. First, we identified key IES evaluation criteria from a decade of literature, focusing on relevant IES applications in power, process heat, and hydrogen production. We leveraged state-of-the-art cost estimates from the Idaho National Laboratory (INL) and technical data from 78 reactor designs from the International Atomic Energy Agency (IAEA) and the Organization for Economic Co-operation and Development - Nuclear Energy Agency (OECD-NEA). Lastly, we established thresholds by analyzing the mean, variance, root mean square, and slope of values across alternatives, categorizing the preferences of decision-makers into distinct utility functions, such as linear, saturating, exponential, and stepwise. Our approach yielded two main outcomes: (1) it provided consistent assessments across different stakeholder groups and (2) it visualized uncertainties in the decision-making context via comprehensive sensitivity analysis. To demonstrate the impact of our framework, we conducted case studies on 6 reactor designs (AP1000, NuScale, BWRX-300, Xe-100, eVinci, iMSR) for the three applications. Our data-driven framework proved to be highly effective in addressing heterogenous uncertainties faced by varied decision-makers? preferences and IES applications, as well as cost and technical estimates of advanced reactors.

29 ENERGY PLANNING, POLICY, AND ECONOMY↗

DOE OSTI2024

Data-Informed Evaluation Framework for Integrated Energy Systems: Insights from Power, Process Heat, and Hydrogen Production Applications

The multi-criteria decision analysis (MCDA) framework provides a systematic evaluation of the diverse preferences and performance metrics associated with alternative solutions. This approach is advantageous over a single-criterion methodology, which are only valid under conditions that assume ceteris paribus or an "apples-to-apples" comparison. However, selecting suitable technologies for integrated energy systems (IES) can be likened to an "apples-to-oranges" comparison, given the heterogeneous factors at stake. These factors include economics and performance parameters, geological compatibility, and environmental impacts. Consequently, past research has often employed a mixture of qualitative and quantitative criteria tailored to the specific interests of each study. While the method proves effective in handling the intricate interplay of criteria, the resulting rankings and scores can vary from study to study. This inconsistency is introduced from the use of subjectively defined thresholds and weights. As a result, decision-makers frequently find it challenging to establish clear connections between specific criteria and the resulting scores, as the transformation of criteria into ordinal scores results in a substantial loss of information. To address this challenge, we introduce a data-informed IES evaluation framework that offers comprehensive, interpretable, and traceable evaluations backed by quantifiable rationale. First, we identified key IES evaluation criteria from a decade of literature, focusing on relevant IES applications in power, process heat, and hydrogen production. We leveraged state-of-the-art cost estimates from the Idaho National Laboratory (INL) and technical data from 78 reactor designs from the International Atomic Energy Agency (IAEA) and the Organization for Economic Co-operation and Development - Nuclear Energy Agency (OECD-NEA). Lastly, we established thresholds by analyzing the mean, variance, root mean square, and slope of values across alternatives, categorizing the preferences of decision-makers into distinct utility functions, such as linear, saturating, exponential, and stepwise. Our approach yielded two main outcomes: (1) it provided consistent assessments across different stakeholder groups and (2) it visualized uncertainties in the decision-making context via comprehensive sensitivity analysis. To demonstrate the impact of our framework, we conducted case studies on 6 reactor designs (AP1000, NuScale, BWRX-300, Xe-100, eVinci, iMSR) for the three applications. Our data-driven framework proved to be highly effective in addressing heterogenous uncertainties faced by varied decision-makers? preferences and IES applications, as well as cost and technical estimates of advanced reactors.

29 ENERGY PLANNING, POLICY, AND ECONOMY↗

DOE OSTI2023

A Review of Visualization Methods for Cyber-Physical Security: Smart Grid Case Study

Cyber-Physical Systems (CPSs) are becoming increasingly complex and interconnected as they attempt to meet the demands of evolving society. As a result, monitoring and maintaining them becomes a more complex and demanding task for control system operators and cyber defenders. While the literature on visualization techniques in the context of cybersecurity is extensive, the same cannot be said for studies on visualization for the security of cyber-physical systems. This paper aims to fill that gap by: 1) defining the main features of a visualizations workflow for security visualizations in cyber-physical systems. The workflow includes the acquisition of cyber and physical data, processing of data, selection, and configuration of both visualization tools and end-user interactions. 2) Providing an overview of cyber-physical security visualization systems, with a focus on smart grids as a case study. Finally, we use the perspectives gained from this analysis to provide insights and directions for future research and design of cyber-physical visualization techniques.

24 POWER TRANSMISSION AND DISTRIBUTION↗

DOE OSTI2023

Closed Loop Geothermal Working Group: GeoCLUSTER App, Subsurface Simulation Results, and Publications

To better understand the heat production, electricity generation performance, and economic viability of closed-loop geothermal systems in hot-dry rock, the Closed-Loop Geothermal Working Group -- a consortium of several national labs and academic institutions has tabulated time-dependent numerical solutions and levelized cost results of two popular closed-loop heat exchanger designs (u-tube and co-axial). The heat exchanger designs were evaluated for two working fluids (water and supercritical CO2) while varying seven continuous independent parameters of interest (mass flow rate, vertical depth, horizontal extent, borehole diameter, formation gradient, formation conductivity, and injection temperature). The corresponding numerical solutions (approximately 1.2 million per heat exchanger design) are stored as multi-dimensional HDF5 datasets and can be queried at off-grid points using multi-dimensional linear interpolation. A Python script was developed to query this database and estimate time-dependent electricity generation using an organic Rankine cycle (for water) or direct turbine expansion cycle (for CO2) and perform a cost assessment. This document aims to give an overview of the HDF5 database file and highlights how to read, visualize, and query quantities of interest (e.g., levelized cost of electricity, levelized cost of heat) using the accompanying Python scripts. Details regarding the capital, operation, and maintenance and levelized cost calculation using the techno-economic analysis script are provided. This data submission will contain results from the Closed Loop Geothermal Working Group study that are within the public domain, including publications, simulation results, databases, and computer codes. GeoCLUSTER is a Python-based web application created using Dash, an open-source framework built on top of Flask that streamlines the building of data dashboards. GeoCLUSTER provides users with a collection of interactive methods for streamlining the exploration and visualization of an HDF5 dataset. The GeoCluster app and database are contained in the compressed file geocluster_vx.zip, where the "x" refers to the version number. For example, geocluster_v1.zip is Version 1 of the app. This zip file also contains installation instructions. **To use the GeoCLUSTER app in the cloud, click the link to "GeoCLUSTER on AWS" in the Resources section below. To use the GeoCLUSTER app locally, download the geocluster_vx.zip to your computer and uncompress this file. When uncompressed this file comprises two directories and the geocluster_installation.pdf file. The geo-data app contains the HDF5 database in condensed format, and the GeoCLUSTER directory contains the GeoCLUSTER app in the subdirectory dash_app, as app.py. The geocluster_installation.pdf file provides instructions on installing Python, the needed Python modules, and then executing the app.

15 GEOTHERMAL ENERGY↗

DOE OSTI2024

Tractometry of the Human Connectome Project: resources and insights

The Human Connectome Project (HCP) has become a keystone dataset in human neuroscience, with a plethora of important applications in advancing brain imaging methods and an understanding of the human brain. We focused on tractometry of HCP diffusion-weighted MRI (dMRI) data. We used an open-source software library (pyAFQ; https://yeatmanlab.github.io/pyAFQ) to perform probabilistic tractography and delineate the major white matter pathways in the HCP subjects that have a complete dMRI acquisition (n = 1,041). We used diffusion kurtosis imaging (DKI) to model white matter microstructure in each voxel of the white matter, and extracted tract profiles of DKI-derived tissue properties along the length of the tracts. We explored the empirical properties of the data: first, we assessed the heritability of DKI tissue properties using the known genetic linkage of the large number of twin pairs sampled in HCP. Second, we tested the ability of tractometry to serve as the basis for predictive models of individual characteristics (e.g., age, crystallized/fluid intelligence, reading ability, etc.), compared to local connectome features. To facilitate the exploration of the dataset we created a new web-based visualization tool and use this tool to visualize the data in the HCP tractometry dataset. Finally, we used the HCP dataset as a test-bed for a new technological innovation: the TRX file-format for representation of dMRI-based streamlines. We released the processing outputs and tract profiles as a publicly available data resource through the AWS Open Data program's Open Neurodata repository. We found heritability as high as 0.9 for DKI-based metrics in some brain pathways. We also found that tractometry extracts as much useful information about individual differences as the local connectome method. We released a new web-based visualization tool for tractometry—“Tractoscope” (https://nrdg.github.io/tractoscope). We found that the TRX files require considerably less disk space-a crucial attribute for large datasets like HCP. In addition, TRX incorporates a specification for grouping streamlines, further simplifying tractometry analysis.

59 BASIC BIOLOGICAL SCIENCES↗

DOE OSTI2025

Breaking the barrier of human-annotated training data for machine learning-aided plant research using aerial imagery

Machine learning (ML) can accelerate biological research. However, the adoption of such tools to facilitate phenotyping based on sensor data has been limited by (i) the need for a large amount of human-annotated training data for each context in which the tool is used and (ii) phenotypes varying across contexts defined in terms of genetics and environment. This is a major bottleneck because acquiring training data is generally costly and time-consuming. This study demonstrates how a ML approach can address these challenges by minimizing the amount of human supervision needed for tool building. A case study was performed to compare ML approaches that examine images collected by an uncrewed aerial vehicle to determine the presence/absence of panicles (i.e. “heading”) across thousands of field plots containing genetically diverse breeding populations of 2 Miscanthus species. Automated analysis of aerial imagery enabled the identification of heading approximately 9 times faster than in-field visual inspection by humans. Leveraging an Efficiently Supervised Generative Adversarial Network (ESGAN) learning strategy reduced the requirement for human-annotated data by 1 to 2 orders of magnitude compared to traditional, fully supervised learning approaches. The ESGAN model learned the salient features of the data set by using thousands of unlabeled images to inform the discriminative ability of a classifier so that it required minimal human-labeled training data. This method can accelerate the phenotyping of heading date as a measure of flowering time in Miscanthus across diverse contexts (e.g. in multistate trials) and opens avenues to promote the broad adoption of ML tools.

59 BASIC BIOLOGICAL SCIENCES↗

DOE OSTI2025

pixelvar79/ESGAN-Flowering-Detection-paper

Machine learning (ML) can accelerate biological research. However, the adoption of such tools to facilitate phenotyping based on sensor data has been limited by (i) the need for a large amount of human-annotated training data for each context in which the tool is used and (ii) phenotypes varying across contexts defined in terms of genetics and environment. This is a major bottleneck because acquiring training data is generally costly and time-consuming. This study demonstrates how a ML approach can address these challenges by minimizing the amount of human supervision needed for tool building. A case study was performed to compare ML approaches that examine images collected by an uncrewed aerial vehicle to determine the presence/absence of panicles (i.e. “heading”) across thousands of field plots containing genetically diverse breeding populations of 2 Miscanthus species. Automated analysis of aerial imagery enabled the identification of heading approximately 9 times faster than in-field visual inspection by humans. Leveraging an Efficiently Supervised Generative Adversarial Network (ESGAN) learning strategy reduced the requirement for human-annotated data by 1 to 2 orders of magnitude compared to traditional, fully supervised learning approaches. The ESGAN model learned the salient features of the data set by using thousands of unlabeled images to inform the discriminative ability of a classifier so that it required minimal human-labeled training data. This method can accelerate the phenotyping of heading date as a measure of flowering time in Miscanthus across diverse contexts (e.g. in multistate trials) and opens avenues to promote the broad adoption of ML tools.

Varela, Sebastian↗

DOE OSTI2022

LungMAP Portal Ecosystem: Systems-level Exploration of the Lung

An improved understanding of the human lung necessitates advanced systems models informed by an ever-increasing repertoire of molecular omics, cellular, imaging, and pathological datasets. To centralize and standardize information across broad lung research efforts we expanded the LungMAP.net website into a new gateway portal. This portal connects a broad spectrum of research networks, bulk and single-cell multi-omics data and a diverse collection of image data that span mammalian lung development, and disease. The data are standardized across species and technologies using harmonized data and metadata models that leverage recent advances including those from the Human Cell Atlas, diverse ontologies, and the LungMAP CellCards initiative. To cultivate future discoveries, we have aggregated a diverse collection of single-cell atlases for multiple species (human, rhesus, mouse), to enable consistent queries across technologies, cohorts, age, disease, and drug treatment. These atlases are provided as independent and integrated queryable datasets, with an emphasis on dynamic visualization, figure generation, re-analysis, cell-type curation, and automated reference-based classification of user-provided single-cell genomics datasets (Azimuth). Finally, as this resource grows, we intend to increase the breadth of available interactive interfaces, supported data types, data portals and datasets from LungMAP and external research efforts.

59 BASIC BIOLOGICAL SCIENCES↗

DOE OSTI2022

Real-time 3D analysis during electron tomography using tomviz

The demand for high-throughput electron tomography is rapidly increasing in biological and material sciences. However, this 3D imaging technique is computationally bottlenecked by alignment and reconstruction which runs from hours to days. We demonstrate real-time tomography with dynamic 3D tomographic visualization to enable rapid interpretation of specimen structure immediately as data is collected on an electron microscope. Using geometrically complex chiral nanoparticles, we show volumetric interpretation can begin in less than 10 minutes and a high-quality tomogram is available within 30 minutes. Real-time tomography is integrated into tomviz, an open-source and cross-platform 3D data analysis tool that contains intuitive graphical user interfaces (GUI), to enable any scientist to characterize biological and material structure in 3D.

36 MATERIALS SCIENCE↗

DOE OSTI2024

Beyond PCA: Additional Dimension Reduction Techniques to Consider in the Development of Climate Fingerprints

Abstract Dimension reduction techniques are an essential part of the climate analyst’s toolkit. Due to the enormous scale of climate data, dimension reduction methods are used to identify major patterns of variability within climate dynamics, to create compelling and informative visualizations, and to quantify major named modes such as El Niño–Southern Oscillation. Principal components analysis (PCA), also known as the method of empirical orthogonal functions (EOFs), is the most commonly used form of dimension reduction, characterized by a remarkable confluence of attractive mathematical, statistical, and computational properties. Despite its ubiquity, PCA suffers from several difficulties relevant to climate science: high computational burden with large datasets, decreased statistical accuracy in high dimensions, and difficulties comparing across multiple datasets. In this paper, we introduce several variants of PCA that are likely to be of use in climate sciences and address these problems. Specifically, we introduce non-negative , sparse , and tensor PCA and demonstrate how each approach provides superior pattern recognition in climate data. We also discuss approaches to comparing PCA-family results within and across datasets in a domain-relevant manner. We demonstrate these approaches through an analysis of several runs of the E3SM climate model from 1991 to 1995, focusing on the simulated response to the Mt. Pinatubo eruption; our findings are consistent with a recently identified stratospheric warming fingerprint associated with this type of stratospheric aerosol injection.

Weylandt, Michael↗

DOE OSTI2024

SMART Task 6: Evaluation of the Costs of Geologic CO2 Storage for the Illinois Basin Decatur Project Site Using the NRAP/SMART Technoeconomic and Liability Evaluation for Storage (TALES) Model

This is a presentation featuring an analysis related to SMART Task 6 in which CO2 storage costs are presented. The National Energy Technology Laboratory has developed the NRAP/SMART Technoeconomic and Liability Evaluation for Storage (TALES) model to provide quantitative cost-based insights to support developers planning CO2 injection and storage projects. TALES calculates the revenues, costs, and financial performance of candidate CO2 saline storage project based on site-specific activity costs and financial parameters. TALES is being integrated as a module pertaining to storage cost as part of the broader SMART Visualization and Decision Support Platform (SVDSP). In this study, the TALES model was applied using real activity cost data associated with the development and operations at the Illinois Basin Decatur Project (IBDP) CO2 storage project site. Scenario analysis was implemented in which crucial operational and cost attributes were varied and the associated cost implications observed. Key results data and project cost summary metrics like first-year breakeven price of CO2 ($/tonne) and net present value (NPV) are presented in similar fashion to how they will appear in the SVDSP.

Vikara, Derek↗

DOE OSTI2021

Co-expression networks in Chlamydomonas reveal significant rhythmicity in batch cultures and empower gene function discovery

The unicellular green alga Chlamydomonas reinhardtii is a choice reference system for the study of photosynthesis and chloroplast metabolism, cilium assembly and function, lipid and starch metabolism, and metal homeostasis. Despite decades of research, the functions of thousands of genes remain largely unknown, and new approaches are needed to categorically assign genes to cellular pathways. Growing collections of transcriptome and proteome data now allow a systematic approach based on integrative co-expression analysis. We used a dataset comprising 518 deep transcriptome samples derived from 58 independent experiments to identify potential co-expression relationships between genes. We visualized co-expression potential with the R package corrplot, to easily assess co-expression and anti-correlation between genes. We extracted several hundred high-confidence genes at the intersection of multiple curated lists involved in cilia, cell division, and photosynthesis, illustrating the power of our method. Surprisingly, Chlamydomonas experiments retained a significant rhythmic component across the transcriptome, suggesting an underappreciated variable during sample collection, even in samples collected in constant light. Our results therefore document substantial residual synchronization in batch cultures, contrary to assumptions of asynchrony. We provide step-by-step protocols for the analysis of co-expression across transcriptome data sets from Chlamydomonas and other species to help foster gene function discovery.

59 BASIC BIOLOGICAL SCIENCES↗

DOE OSTI2021

Explaining and predicting human behavior and social dynamics in simulated virtual worlds: reproducibility, generalizability, and robustness of causal discovery methods

Ground Truth program was designed to evaluate social science modeling approaches using simulation test beds with ground truth intentionally and systematically embedded to understand and model complex Human Domain systems and their dynamics Lazer et al. (Science 369:1060–1062, 2020). Our multidisciplinary team of data scientists, statisticians, experts in Artificial Intelligence (AI) and visual analytics had a unique role on the program to investigate accuracy, reproducibility, generalizability, and robustness of the state-of-the-art (SOTA) causal structure learning approaches applied to fully observed and sampled simulated data across virtual worlds. In addition, we analyzed the feasibility of using machine learning models to predict future social behavior with and without causal knowledge explicitly embedded. In this paper, we first present our causal modeling approach to discover the causal structure of four virtual worlds produced by the simulation teams—Urban Life, Financial Governance, Disaster and Geopolitical Conflict. Our approach adapts the state-of-the-art causal discovery (including ensemble models), machine learning, data analytics, and visualization techniques to allow a human-machine team to reverse-engineer the true causal relations from sampled and fully observed data. We next present our reproducibility analysis of two research methods team’s performance using a range of causal discovery models applied to both sampled and fully observed data, and analyze their effectiveness and limitations. We further investigate the generalizability and robustness to sampling of the SOTA causal discovery approaches on additional simulated datasets with known ground truth. Our results reveal the limitations of existing causal modeling approaches when applied to large-scale, noisy, high-dimensional data with unobserved variables and unknown relationships between them. We show that the SOTA causal models explored in our experiments are not designed to take advantage from vasts amounts of data and have difficulty recovering ground truth when latent confounders are present; they do not generalize well across simulation scenarios and are not robust to sampling; they are vulnerable to data and modeling assumptions, and therefore, the results are hard to reproduce. Finally, when we outline lessons learned and provide recommendations to improve models for causal discovery and prediction of human social behavior from observational data, we highlight the importance of learning data to knowledge representations or transformations to improve causal discovery and describe the benefit of causal feature selection for predictive and prescriptive modeling.

97 MATHEMATICS AND COMPUTING↗

DOE OSTI2023

Computed Tomography Scanning and Geophysical Measurements of the CarbonSAFE Seal Integrity Wells in the Illinois Basin

The U.S. Department of Energy’s (DOE) National Energy Technology Laboratory (NETL) researchers in Morgantown, West Virginia, utilized computed tomography (CT) facilities and the Multi-Sensor Core Logger (MSCL) to evaluate the integrity of three cores (Geophysical Monitor #2 (GM2), Verification Well #1 (VW #1), and Wabash #1 for the Illinois Basin Carbon Storage Assurance Facility Enterprise (CarbonSAFE) efforts. This work was carried out in collaboration with the Illinois State Geological Survey (ISGS) as part of their efforts to analyze cores from two field locations, including the Illinois Basin-Decatur Project (IBDP) and second stage Illinois Industrial Carbon Capture and Storage (IL-ICCS) sites at Decatur, Illinois, and the Wabash CarbonSAFE project at the Wabash Valley Resources Integrated Gasification Combined Cycle plant in Terre Haut, Indiana. The results of this study are presented in several formats and are available online on the Energy Data eXchange (EDX). The rock characterization was conducted using non-destructive techniques, allowing for future analysis of the cores. While the equipment used did not provide direct visualization of shale pore space, it allowed for detection of fractures and discontinuities. Low resolution CT imagery with the NETL medical CT scanner was performed on the entire core. Qualitative analysis of the medical CT images, coupled with x-ray fluorescence (XRF), P-wave, and magnetic susceptibility measurements from the MSCL were utilized to identify areas of interest for further study as well as fractured zones. The ability to quickly identify key areas for more detailed study with higher resolution will save time and resources in future studies. The combination of methods used provided a multi-scale analysis of this core and provided both a macro and micro description of the core that is relevant for many subsurface energy-related examinations traditionally performed at NETL.

58 GEOSCIENCES↗

DOE OSTI2025

Imaging Bragg Edge Analysis TooLs for Engineering Structures (iBeatles)

The Spallation Neutron Source (SNS) at Oak Ridge National Laboratory (ORNL) provides pulsed neutrons with energies varying from epithermal to cold. In preparation for VENUS, the neutron imaging beamline to be located at beam port 10, we have performed a series of experiments focused on wavelength-dependent radiography and computed tomography for a broad range of applications, from materials science to biological tissues.One of the time-of-flight (TOF) techniques that is of interest to the scientific community is the 2-dimensional mapping of phases and average crystalline plane orientation in samples both ex-situ and during applied stresses such as tensile loading and heating. This technique is known as Bragg edgeimaging and relies on the identification of changes of transmission values, fitting of the edge to measure its displacement, and thus identify the shift in lattice parameter due to stresses. One of the challenges of TOF imaging measurements is the amount of data and the inability to observe Bragg edge shifts in real time during an experiment. Thus, we have been focusing on creating a Python-based interface that allows fast data processing and instantaneous mapping and fitting of the Bragg edges, and their evolution through time. Python libraries and Jupyter notebooks have been implemented to facilitate decision making during an experiment. The advantage of the notebooks is the possibility to guide an experiment as they can quickly process and display Bragg edge data. These notebooks can be used independently, or can be combined in a Python Graphical User Interface (GUI) tool called iBeatles. This interface permits visualization and fitting of the Bragg edges, and ultimately back-projects the fitting results onto the radiographs to display a strain map. Assuming data collection has sufficient statistics, the strain mapping analysis can be performed on a pixel-by-pixel basis. This development is a step forward toward a better user experience at the future VENUS beamline in terms of live feedback and productivity. Analysis that used to take days of switching between different applications can now be done in minutes within the

Bilheux, JeanChristophe [Oak Ridge National Labora↗

DOE OSTI2021

Rapid Automated Annotation and Analysis of N-Glycan Mass Spectrometry Imaging Data Sets Using NGlycDB in METASPACE

Imaging N-glycan spatial distribution in tissues using mass spectrometry imaging (MSI) is emerging as a promising tool in biological and clinical applications. However, there is currently no high throughput tool for visualization and molecular annotation of N-glycans in MSI data, which significantly slows down data processing and hampers the applicability of this approach. In this work, we present how METASPACE, an open-source cloud engine for molecular annotation of MSI data, can be used to automatically annotate, visualize, analyze, and interpret high-resolution mass spectrometry-based spatial N-glycomics data. METASPACE is an emerging tool in spatial metabolomics, but the lack of compatible glycan databases has limited its application for comprehensive N-glycan annotations from MSI datasets. We created NGlycDB, a public database of N-glycans, by adapting available glycan databases. We demonstrate the applicability of NGlycDB in METASPACE by analyzing MALDI-MSI data from formalin-fixed paraffin-embedded (FFPE) human kidney and mouse lung tissue sections. We added NGlycDB to METASPACE for public use, thus facilitating applications of MSI in glycobiology.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2025

UrbanScaping: Community Spatial Data Visualization & Analytics

Evaluating the electrification potential of buildings through retrofitting is crucial for reducing carbon emissions and the carbon footprint of built environments. This study leverages the Automatic Building Energy Modeling (AutoBEM) software, integrating the Model America database to create an urban context-based spatial analysis platform for community engagement and development. We selected Camp Hill Borough, PA, as a case study to analyze building-specific energy performance and evaluate the electrification potential of each building by switching to different Heating, Ventilation, and Air Conditioning (HVAC) systems and measurement components. The simulation results generated by the workflow provide retrofitting suggestions to help mitigate the carbon footprint as well as energy saving statistics of buildings. Additionally, the developed web-based interface serves as a community engagement platform, allowing residents to provide feedback and further develop interactive communication protocols. The outcomes of this project offer a baseline for community electrification planning and contribute to the design of low-carbon communities.

Chowdhury, Shovan [ORNL]↗