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DOE OSTI2023

NIRDye 812: A molecular platform tailored for multimodal bioimaging applications of targeted fluorescence- and photoacoustic-guided surgery

The primary treatment for malignant tumors remains to be surgical removal of the diseased tissue. The presence or absence of residual diseased tissue at the tumor margin is the strongest predictor of postoperative prognosis and recurrence. Accordingly, reliance on the ability of surgeons to visually distinguish diseased tissue from healthy tissue unambiguously in real time is crucial. Near infrared-I (NIRsingle bondI) fluorescence-emitting targeting biomolecular constructs such as anticancer antibody-fluorophore conjugates, namely cetuximab-IRDye® 800CW (CTB-IRDye® 800CW), are FDA-approved for clinical trial usage in the fluorescence-guided resection of diseased tissue due to affording improved direct visualization of tumor tissue when compared to the use of either the unaided eye under standard white light illumination (WLI) surgical techniques or non-targeting fluorophores. Unfortunately, though helpful, CTB-IRDye® 800CW affords limited (i) identification of diseased tissue and (ii) tumor margin delineation, because the immunoconjugate generates suboptimal tumor-to-background ratios (TBRs) as a result of its spectral/photophysical profiles poorly aligning with the fixed optical windows of pre-/clinical setups. As such, CTB-IRDye® 800CW is more prone to affording incomplete resection compared to if TBRs were higher due to otherwise. Here, to aid in accurately identifying deep-seated diseased tissue, photoacoustic (PA) tomography has been implemented alongside CTB-IRDye® 800CW to achieve PA signals that could result in higher TBRs. However, in clinical trial practice, using IRDye® 800CW for PA imaging also yields subpar TBRs due to it affording low PA signals. To overcome such limitations, we developed NIRDye 812, a structurally-modified topological equivalent of IRDye® 800CW, to confer it the capability to yield both higher TBRs and superior PA signal than that of the equivalent CTB-conjugate and fluorophore IRDye® 800CW itself, respectively. To do so, we substituted the oxygen atom at its meso-position with a sulfur atom. CTB-NIRDye 812 demonstrated a red-shifted absorption wavelength at 796 nm and a peak NIR-I fluorescence emission wavelength at 820 nm, which better dovetails with the fixed windows of preinstalled fixed emission filters within commercial pre-/clinical NIR-I fluorescence imaging instruments. Overall, CTB-NIRDye 812 provided a ~ 2-fold increase in TBRs compared to those of CTB-IRDye® 800CW in vivo. Also, NIRDye 812 displayed an ~60% higher PA signal than that of IRDye® 800CW. Collectively, we achieved our goal of improving upon the spectral/photophysical and PA properties of IRDye® 800CW via introducing a subtle modification to its electronic core such that its CTB immunoconjugate could potentially allow for fast track or breakthrough designation by the FDA due to its near-identical structure displaying considerably improved efficacy.

59 BASIC BIOLOGICAL SCIENCES↗

DOE OSTI2014

Nondestructive estimation of depth of surface opening cracks in concrete beams

Concrete is one of the most widely used construction materials and thus assessment of damage in concrete structures is of the utmost importance from both a safety point of view and a financial point of view. Of particular interest are surface opening cracks that extend through the concrete cover, as this can expose the steel reinforcement bars underneath and induce corrosion in them. This corrosion can lead to significant subsequent damage in concrete such as cracking and delamination of the cover concrete as well as rust staining on the surface of concrete. Concrete beams are designed and constructed in such a way to provide crack depths up to around 13 cm. Two different types of measurements are made in-situ to estimate depths of real surface cracks (as opposed to saw-cut notches) after unloading: one based on the impact-echo method and the other one based on the diffuse ultrasonic method. These measurements are compared to the crack depth visually observed on the sides of the beams. Discussions are given as to the advantages and disadvantages of each method.

42 ENGINEERING↗

DOE OSTI2023

Scalable Volume Visualization for Big Scientific Data Modeled by Functional Approximation

Considering the challenges posed by the space and time complexities in handling extensive scientific volumetric data, various data representations have been developed for the analysis of large-scale scientific data. Multivariate functional approximation (MFA) is an innovative data model designed to tackle substantial challenges in scientific data analysis. It computes values and derivatives with high-order accuracy throughout the spatial domain, mitigating artifacts associated with zero- or first-order interpolation. However, the slow query time through MFA makes it less suitable for interactively visualizing a large MFA model. In this work, we develop the first scalable interactive volume visualization pipeline, MFA-DVV, for the MFA model encoded from large-scale datasets. Our method achieves low input latency through distributed architecture, and its performance can be further enhanced by utilizing a compressed MFA model while still maintaining a high-quality rendering result for scientific datasets. We conduct comprehensive experiments to show that MFA-DVV can decrease the input latency and achieve superior visualization results for big scientific data compared with existing approaches.

big scientific dataset↗

DOE OSTI2014

SU-E-J-231: Comparison of 3D Angiogram and MRI in Delineating the AVM Target for Frameless Stereotactic Radiosurgery

Purpose: Stereotactic radiation therapy (SRT) provides an excellent alternative to embolization and surgical excision for the management of appropriately selected cerebral arteriovenous malformations (AVMs). The currently accepted standard for delineating AVMs is planar digital subtraction angiography (DSA). DSA can be used to acquire a 3D data set that preserves osseous structures (3D-DA) at the time of the angiography for SRT planning. Magnetic resonance imaging (MRI) provides an alternative noninvasive method of visualizing the AVM nidus with comparable spatial resolution. We utilized 3D-DA and T1 post-contrast MRI data to evaluate the differences in SRT target volumes. Methods: Four patients underwent 3D-DA and high-resolution MRI. 3D T1 post-contrast images were obtained in all three reconstruction planes. A planning CT was fused with MRI and 3D-DA data sets. The AVMs were contoured utilizing one of the image sets at a time. Target volume, centroid, and maximum and minimum dimensions were analyzed for each patient. Results: Targets delineated using post-contrast MRI demonstrated a larger mean volume. AVMs >2 cc were found to have a larger difference between MRI and 3D-DA volumes. Larger AVMs also demonstrated a smaller relative uncertainty in contour centroid position (1 mm). AVM targets <2 cc had smaller absolute differences in volume, but larger differences in contour centroid position (2.5 mm). MRI targets demonstrated a more irregular shape compared to 3D-DA targets. Conclusions: Our preliminary data supports the use of MRI alone to delineate AVM targets >2 cc. The greater centroid stability for AVMs >2 cc ensures accurate target localization during image fusion. The larger MRI target volumes did not result in prohibitively greater volumes of normal brain tissue receiving the prescription dose. The larger centroid instability for AVMs <2 cc precludes the use of MRI alone for target delineation. We recommend incorporating a 3D-DA for these patients.

60 APPLIED LIFE SCIENCES↗

DOE OSTI2015

SU-E-J-42: Evaluation of Fiducial Markers for Ultrasound and X-Ray Images Used for Motion Tracking in Pancreas SBRT

Purpose Ultrasound tracking of target motion relies on visibility of vascular and/or anatomical landmark. However this is challenging when the target is located far from vascular structures or in organs that lack ultrasound landmark structure, such as in the case of pancreas cancer. The purpose of this study is to evaluate visibility, artifacts and distortions of fusion coils and solid gold markers in ultrasound, CT, CBCT and kV images to identify markers suitable for real-time ultrasound tracking of tumor motion in SBRT pancreas treatment. Methods Two fusion coils (1mm × 5mm and 1mm × 10 mm) and a solid gold marker (0.8mm × 10mm) were embedded in a tissue–like ultrasound phantom. The phantom (5cm × 12cm × 20cm) was prepared using water, gelatin and psyllium-hydrophilic-mucilloid fiber. Psylliumhydrophilic mucilloid acts as scattering medium to produce echo texture that simulates sonographic appearance of human tissue in ultrasound images while maintaining electron density close to that of water in CT images. Ultrasound images were acquired using 3D-ultrasound system with markers embedded at 5, 10 and 15mm depth from phantom surface. CT images were acquired using Philips Big Bore CT while CBCT and kV images were acquired with XVI-system (Elexta). Visual analysis was performed to compare visibility of the markers and visibility score (1 to 3) were assigned. Results All markers embedded at various depths are clearly visible (score of 3) in ultrasound images. Good visibility of all markers is observed in CT, CBCT and kV images. The degree of artifact produced by the markers in CT and CBCT images are indistinguishable. No distortion is observed in images from any modalities. Conclusion All markers are visible in images across all modalities in this homogenous tissue-like phantom. Human subject data is necessary to confirm the marker type suitable for real-time ultrasound tracking of tumor motion in SBRT pancreas treatment.

60 APPLIED LIFE SCIENCES↗

DOE OSTI2016

MO-DE-207A-02: A Feature-Preserving Image Reconstruction Method for Improved Pancreaticlesion Classification in Diagnostic CT Imaging

Purpose: To develop a feature-preserving model based image reconstruction (MBIR) method that improves performance in pancreatic lesion classification at equal or reduced radiation dose. Methods: A set of pancreatic lesion models was created with both benign and premalignant lesion types. These two classes of lesions are distinguished by their fine internal structures; their delineation is therefore crucial to the task of pancreatic lesion classification. To reduce image noise while preserving the features of the lesions, we developed a MBIR method with curvature-based regularization. The novel regularization encourages formation of smooth surfaces that model both the exterior shape and the internal features of pancreatic lesions. Given that the curvature depends on the unknown image, image reconstruction or denoising becomes a non-convex optimization problem; to address this issue an iterative-reweighting scheme was used to calculate and update the curvature using the image from the previous iteration. Evaluation was carried out with insertion of the lesion models into the pancreas of a patient CT image. Results: Visual inspection was used to compare conventional TV regularization with our curvature-based regularization. Several penalty-strengths were considered for TV regularization, all of which resulted in erasing portions of the septation (thin partition) in a premalignant lesion. At matched noise variance (50% noise reduction in the patient stomach region), the connectivity of the septation was well preserved using the proposed curvature-based method. Conclusion: The curvature-based regularization is able to reduce image noise while simultaneously preserving the lesion features. This method could potentially improve task performance for pancreatic lesion classification at equal or reduced radiation dose. The result is of high significance for longitudinal surveillance studies of patients with pancreatic cysts, which may develop into pancreatic cancer. The Senior Author receives financial support from Siemens GmbH Healthcare.

60 APPLIED LIFE SCIENCES↗

DOE OSTI2014

Guide to Using the WIND Toolkit Validation Code

In response to the U.S. Department of Energy's goal of using 20% wind energy by 2030, the Wind Integration National Dataset (WIND) Toolkit was created to provide information on wind speed, wind direction, temperature, surface air pressure, and air density on more than 126,000 locations across the United States from 2007 to 2013. The numerical weather prediction model output, gridded at 2-km and at a 5-minute resolution, was further converted to detail the wind power production time series of existing and potential wind facility sites. For users of the dataset it is important that the information presented in the WIND Toolkit is accurate and that errors are known, as then corrective steps can be taken. Therefore, we provide validation code written in R that will be made public to provide users with tools to validate data of their own locations. Validation is based on statistical analyses of wind speed, using error metrics such as bias, root-mean-square error, centered root-mean-square error, mean absolute error, and percent error. Plots of diurnal cycles, annual cycles, wind roses, histograms of wind speed, and quantile-quantile plots are created to visualize how well observational data compares to model data. Ideally, validation will confirm beneficial locations to utilize wind energy and encourage regional wind integration studies using the WIND Toolkit.

17 WIND ENERGY↗

DOE OSTI2021

GENESPACE R Package (GENESPACE) v1.0

In short, the GENESPACE pipeline conducts analysis of orthology networks, constrained within syntenic regions. Since analyses are limited to local tests conducted within syntenic blocks, GENESPACE is agnostic to ploidy, duplicated regions, inversions or other whole-genome chromosomal complexities that are common across many evolutionary lineages. This advantage allows for evolutionary tests in polyploids (e.g. switchgrass, manuscript in review), species with ancient, but retained whole-genome duplications (e.g. pecan, manuscript in prep), high levels of tandem array proliferation (e.g. eukalypts, manuscript in review) and many other factors that can confound comparative genomic analyses. The major advances of GENESPACE are three-fold: First, this is the first R package to integrate visualization and analysis of large-scale comparative genomics. R, which offers a high-level environment for graphical and statistical exploration of data, is often speed- and memory-limited and not used for computationally intensive tasks such as comparative genomics. The highly efficient C++ scripts used in GENESPACE (via data.table) permit a much faster and computationally lightweight implementation of comparative genomics than is currently available. Second, the pipeline itself is novel. To the best of our knowledge, no other program accomplishes synteny-constrained and ploidy-agnostic comparative genomics. Since nearly all plants and many animals have a history of whole-genome duplications, this is a major and necessary advance to the field. Third, GENESPACE offers high-level and intuitive multi-genome graphical outputs. The dotplots and 'riparian' plots produced herein, which are produced entirely through original R code, are publication-ready and easily customizable.

Schmutz, Jeremy↗

DOE OSTI2021

Scalar Field Comparison with Topological Descriptors: Properties and Applications for Scientific Visualization

In topological data analysis and visualization, topological descriptors such as persistence diagrams, merge trees, contour trees, Reeb graphs, and Morse–Smale complexes play an essential role in capturing the shape of scalar field data. Herein we present a state–of–the–art report on scalar field comparison using topological descriptors. We provide a taxonomy of existing approaches based on visualization tasks associated with three categories of data: single fields, time–varying fields, and ensembles. These tasks include symmetry detection, periodicity detection, key event/feature detection, feature tracking, clustering, and structure statistics. Our main contributions include the formulation of a set of desirable mathematical and computational properties of comparative measures, and the classification of visualization tasks and applications that are enabled by these measures.

97 MATHEMATICS AND COMPUTING↗

DOE OSTI2020

Advanced Visualization of Silent Error Propagation in HPC Applications

97 MATHEMATICS AND COMPUTING↗

DOE OSTI2022

Advanced Visualization of Silent Error Propagation in HPC Applications

Last year, we refactored the major components of the SpotSDC visualization platform and added a visualization component for fault tolerance boundary. Also, we designed a new analysis framework to understand an application resiliency with a significantly less amount of samples compared to previous approaches. We evaluated the visualization platform and analysis framework for multiple critical HPC computation kernels and collected evidence for the effectiveness of the method developed. We published the findings of our research in the IEEE Transactions on Visualization and Computer Graphics (TVCG), the top journal in visualization. Moreover, we submitted a new paper, "Understanding a Program's Resiliency Through Error Propagation," to the PPOPP 2021 conference.

97 MATHEMATICS AND COMPUTING↗

DOE OSTI2015

Use Case Realization Report: UCR-03.02.08 Compares Events

This architecturally significant use case describes how the Analyst compares events to determine how similar events were constructed. The Analyst compares waveforms from comparison events by visually inspecting an overlay of the waveforms to determine if the events are from a similar source. The Analyst searches for comparison events or creates agglomerative hierarchical clusters of waveforms from events and determines that the events are from a similar source if the correlation coefficient is above a selected threshold. This use case is architecturally significant due to the introduction of the capability to compare events within an operational context.

97 MATHEMATICS AND COMPUTING↗

DOE OSTI2015

SU-E-J-192: Comparative Effect of Different Respiratory Motion Management Systems

Purpose: Irregular breathing can influence the outcome of four-dimensional computed tomography imaging for causing artifacts. Audio-visual biofeedback systems associated with patient-specific guiding waveform are known to reduce respiratory irregularities. In Japan, abdomen and chest motion self-control devices (Abches), representing simpler visual coaching techniques without guiding waveform are used instead; however, no studies have compared these two systems to date. Here, we evaluate the effectiveness of respiratory coaching to reduce respiratory irregularities by comparing two respiratory management systems. Methods: We collected data from eleven healthy volunteers. Bar and wave models were used as audio-visual biofeedback systems. Abches consisted of a respiratory indicator indicating the end of each expiration and inspiration motion. Respiratory variations were quantified as root mean squared error (RMSE) of displacement and period of breathing cycles. Results: All coaching techniques improved respiratory variation, compared to free breathing. Displacement RMSEs were 1.43 ± 0.84, 1.22 ± 1.13, 1.21 ± 0.86, and 0.98 ± 0.47 mm for free breathing, Abches, bar model, and wave model, respectively. Free breathing and wave model differed significantly (p < 0.05). Period RMSEs were 0.48 ± 0.42, 0.33 ± 0.31, 0.23 ± 0.18, and 0.17 ± 0.05 s for free breathing, Abches, bar model, and wave model, respectively. Free breathing and all coaching techniques differed significantly (p < 0.05). For variation in both displacement and period, wave model was superior to free breathing, bar model, and Abches. The average reduction in displacement and period RMSE compared with wave model were 27% and 47%, respectively. Conclusion: The efficacy of audio-visual biofeedback to reduce respiratory irregularity compared with Abches. Our results showed that audio-visual biofeedback combined with a wave model can potentially provide clinical benefits in respiratory management, although all techniques could reduce respiratory irregularities.

60 APPLIED LIFE SCIENCES↗

DOE OSTI2021

COMPASO : A new halo finder for competitive assignment to spherical overdensities

We describe a new method (compaso) for identifying groups of particles in cosmological N-body simulations. compaso builds upon existing spherical overdensity (SO) algorithms by taking into consideration the tidal radius around a smaller halo before competitively assigning halo membership to the particles. In this way, the compaso finder allows for more effective deblending of haloes in close proximity as well as the formation of new haloes on the outskirts of larger ones. This halo-finding algorithm is used in the abacussummit suite of N-body simulations, designed to meet the cosmological simulation requirements of the Dark Energy Spectroscopic Instrument (DESI) survey. compaso is developed as a highly efficient on-the-fly group finder, which is crucial for enabling good load-balancing between the GPU and CPU and the creation of high-resolution merger trees. In this paper, we describe the halo-finding procedure and its particular implementation in abacus, accompanying it with a qualitative analysis of the finder. We test the robustness of the compaso catalogues before and after applying the cleaning method described in an accompanying paper and demonstrate its effectiveness by comparing it with other validation techniques. We then visualize the haloes and their density profiles, finding that they are well fit by the NFW formalism. Finally, we compare other properties such as radius–mass relationships and two-point correlation functions with that of another widely used halo finder, rockstar.

79 ASTRONOMY AND ASTROPHYSICS↗

DOE OSTI2018

Preserving Command Line Workflow for a Package Management System using ASCII DAG Visualization

Package managers provide ease of access to applications by removing the time-consuming and sometimes completely prohibitive barrier of successfully building, installing, and maintaining the software for a system. A package dependency contains dependencies between all packages required to build and run the target software. Package management system developers, package maintainers, and users may consult the dependency graph when a simple listing is insufficient for their analyses. However, users working in a remote command line environment must disrupt their workflow to visualize dependency graphs in graphical programs, possibly needing to move files between devices or incur forwarding lag. Such is the case for users of Spack, an open source package management system originally developed to ease the complex builds required by supercomputing environments. To preserve the command line workflow of Spack, we develop an interactive ASCII visualization for its dependency graphs. Through interviews with Spack maintainers, we identify user goals and corresponding visual tasks for dependency graphs. We evaluate the use of our visualization through a command line-centered study, comparing it to the system's two existing approaches. We observe that despite the limitations of the ASCII representation, our visualization is preferred by participants when approached from a command line interface workflow.

97 MATHEMATICS AND COMPUTING↗

DOE OSTI2016

SeekAView: An Intelligent Dimensionality Reduction Strategy for Navigating High-Dimensional Data Spaces

Dealing with the curse of dimensionality is a key challenge in high-dimensional data visualization. We present SeekAView to address three main gaps in the existing research literature. First, automated methods like dimensionality reduction or clustering suffer from a lack of transparency in letting analysts interact with their outputs in real-time to suit their exploration strategies. The results often suffer from a lack of interpretability, especially for domain experts not trained in statistics and machine learning. Second, exploratory visualization techniques like scatter plots or parallel coordinates suffer from a lack of visual scalability: it is difficult to present a coherent overview of interesting combinations of dimensions. Third, the existing techniques do not provide a flexible workflow that allows for multiple perspectives into the analysis process by automatically detecting and suggesting potentially interesting subspaces. In SeekAView we address these issues using suggestion based visual exploration of interesting patterns for building and refining multidimensional subspaces. Compared to the state-of-the-art in subspace search and visualization methods, we achieve higher transparency in showing not only the results of the algorithms, but also interesting dimensions calibrated against different metrics. We integrate a visually scalable design space with an iterative workflow guiding the analysts by choosing the starting points and letting them slice and dice through the data to find interesting subspaces and detect correlations, clusters, and outliers. We present two usage scenarios for demonstrating how SeekAView can be applied in real-world data analysis scenarios.

Krause, Josua↗

DOE OSTI2020

EGS Collab Experiment 1: 3D Seismic Velocity Model and Updated Microseismic Catalog from Double-Difference Seismic Tomography

This package contains a 3D Seismic velocity model and an updated microseismic catalog obtained for a double-difference seismic tomography study. The 3D_seismic_velocity_model text file contains x (m), y(m), z(m), P-wave velocity (km/s), P-wave velocity quality indicator (1 for well-constrained; 0 for poorly constrained), S-wave velocity (km/s), and S-wave velocity quality indicator (1 for well-constrained; 0 for poorly constrained). The Updated_MEQ_catalog text file contains event origin time, x(m), y(m), z(m), error in x (m), error in y (m), error in z (m), and RMS misfit (millisecond). The 3D_seismic_P-wave_velocity_model animation file shows slices of the 3D P-wave velocity model. The 3D_seismic_S-wave_velocity_model animation file shows slices of the 3D S-wave velocity model. The Interactive_MEQ_location_comparison API file is an interactive visualization of the updated microseismic event locations and the original seismic catalog. The visualization allows users to view and compare the event locations by dragging, rotating, and zooming in. An updated version of 3D_seismic_velocity_model and associated animations were included, which were calculated with a more strict assumption for quality indicators.

15 GEOTHERMAL ENERGY↗

DOE OSTI2017

Mass Spectral Library Quality Assurance by Inter-Library Comparison

A method to discover and correct errors in mass spectral libraries is described. Comparing across a set of highly curated reference libraries compounds that have the same chemical structure quickly identifies entries that are outliers. In cases where three or more entries for the same compound are compared, the outlier as determined by visual inspection was almost always found to contain the error. These errors were either in the spectrum itself or in the chemical descriptors that accompanied it. The method is demonstrated on finding errors in compounds of forensic interest in the NIST/EPA/NIH Mass Spectral Library. The target list of compounds checked was the Scientific Working Group for the Analysis of Seized Drugs (SWGDRUG) mass spectral library. Some examples of errors found are described. A checklist of errors that curators should look for when performing inter-library comparisons is provided. .

46 INSTRUMENTATION RELATED TO NUCLEAR SCIENCE AND ↗