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DOE OSTI2014

SU-E-J-249: Correlation of Mean Lung Ventilation Value with Ratio of Total Lung Volumes

Purpose: Lung ventilation function measured from 4D-CT and from breathing correlated CT images is a novel concept to incorporate the lung physiologic function into treatment planning of radiotherapy. The calculated ventilation functions may vary from different breathing patterns, affecting evaluation of the treatment plans. The purpose of this study is to correlate the mean lung ventilation value with the ratio of the total lung volumes obtained from the relevant CTs. Methods: A ventilation map was calculated from the variations of voxel-to-voxel CT densities from two breathing phases from either 4D-CT or breathing correlated CTs. An open source image registration tool of Plastimatch was used to deform the inhale phase images to the exhale phase images. To calculate the ventilation map inside lung, the whole lung was delineated and the tissue outside the lung was masked out. With a software tool developed in house, the 3D ventilation map was then converted in the DICOM format associated with the planning CT images. The ventilation map was analyzed on a clinical workstation. To correlate ventilation map thus calculated with lung volume change, the total lung volume change was compared the mean ventilation from our method. Results: Twenty two patients who underwent stereotactic body irradiation for lung cancer was selected for this retrospective study. For this group of patients, the ratio of lung volumes for the inhale (Vin ) and exhale phase (Vex ) was shown to be linearly related to the mean of the local ventilation (Vent), Vin/Vex=1.+0.49*Vent (R2=0.93, p<0.01). Conclusion: The total lung volume change is highly correlated with the mean of local ventilation. The mean of local ventilation may be useful to assess the patient's lung capacity.

60 APPLIED LIFE SCIENCES↗

DOE OSTI2014

TU-C-BRE-02: A Novel, Highly Efficient and Automated Quality Assurance Tool for Modern Linear Accelerators

Purpose: Quality assurance (QA) of complex linear accelerators is critical and highly time consuming. Varian’s Machine Performance Check (MPC) uses IsoCal phantom to test geometric and dosimetric aspects of the TrueBeam systems in <5min. In this study we independently tested the accuracy and robustness of the MPC tools. Methods: MPC is automated for simultaneous image-acquisition, using kV-and-MV onboard-imagers (EPIDs), while delivering kV-and-MV beams in a set routine of varying gantry, collimator and couch angles. MPC software-tools analyze the images to test: i) beam-output and uniformity, ii) positional accuracy of isocenter, EPIDs, collimating jaws (CJs), MLC leaves and couch and iii) rotational accuracy of gantry, collimator and couch. 6MV-beam dose-output and uniformity were tested using ionization-chamber (IC) and ICarray. Winston-Lutz-Tests (WLT) were performed to measure isocenter-offsets caused by gantry, collimator and couch rotations. Positional accuracy of EPIDs was evaluated using radio-opaque markers of the IsoCal phantom. Furthermore, to test the robustness of the MPC tools we purposefully miscalibrated a non-clinical TrueBeam by introducing errors in beam-output, energy, symmetry, gantry angle, couch translations, CJs and MLC leaves positions. Results: 6MV-output and uniformity were within ±0.6% for most measurements with a maximum deviation of ±1.0%. Average isocenter-offset caused by gantry and collimator rotations was 0.316±0.011mm agreeing with IsoLock (0.274mm) and WLT (0.41mm). Average rotation-induced couch-shift from MPC was 0.378±0.032mm agreeing with WLT (0.35mm). MV-and-kV imager-offsets measured by MPC were within ±0.15mm. MPC predicted all machine miscalibrations within acceptable clinical tolerance. MPC detected the output miscalibrations within ±0.61% while the MLC and couch positions were within ±0.06mm and ±0.14mm, respectively. Gantry angle miscalibrations were detected within ±0.1°. Conclusions: MPC is a useful tool for QA of TrueBeam systems and its automation makes it highly efficient for testing both geometric and dosimetric aspects of the machine. This is very important for hypo-fractionated SBRT treatments. Received support from Varian Medical Systems, Palo Alto, CA 94304-1038.

07 ISOTOPE AND RADIATION SOURCES↗

DOE OSTI2013

NREL-Led Team Improves and Accelerates Battery Design [Fact Sheet]

The National Renewable Energy Laboratory (NREL) is leading some of the best minds from U.S. auto manufacturers, battery developers, and automotive simulation tool developers in a $\$$20 million project to accelerate the development of battery packs and thus the wider adoption of electric-drive vehicles. The Computer-Aided Engineering for Electric Drive Vehicle Batteries (CAEBAT) collaboration is developing sophisticated software tools to help improve and accelerate battery design and boost the performance and consumer appeal of electric-drive vehicles with the ultimate goal of diminishing petroleum consumption and polluting emissions.

25 ENERGY STORAGE↗

NASA NTRS1998

Automating Mission Scheduling for Space-Based Observatories

In this paper we describe the use of our planning and scheduling framework, HSTS, to reduce the complexity of science mission planning. This work is part of an overall project to enable a small team of scientists to control the operations of a spacecraft. The present process is highly labor intensive. Users (scientists and operators) rely on a non-codified understanding of the different spacecraft subsystems and of their operating constraints. They use a variety of software tools to support their decision making process. This paper considers the types of decision making that need to be supported/automated, the nature of the domain constraints and the capabilities needed to address them successfully, and the nature of external software systems with which the core planning/scheduling engine needs to interact. HSTS has been applied to science scheduling for EUVE and Cassini and is being adapted to support autonomous spacecraft operations in the New Millennium initiative.

Pell, Barney↗

DOE OSTI2019

ROBOT: A Tool for Automating Ontology Workflows

BACKGROUND:Ontologies are invaluable in the life sciences, but building and maintaining ontologies often requires a challenging number of distinct tasks such as running automated reasoners and quality control checks, extracting dependencies and application-specific subsets, generating standard reports, and generating release files in multiple formats. Similar to more general software development, automation is the key to executing and managing these tasks effectively and to releasing more robust products in standard forms. For ontologies using the Web Ontology Language (OWL), the OWL API Java library is the foundation for a range of software tools, including the Protégé ontology editor. In the Open Biological and Biomedical Ontologies (OBO) community, we recognized the need to package a wide range of low-level OWL API functionality into a library of common higher-level operations and to make those operations available as a command-line tool. RESULTS:ROBOT (a recursive acronym for "ROBOT is an OBO Tool") is an open source library and command-line tool for automating ontology development tasks. The library can be called from any programming language that runs on the Java Virtual Machine (JVM). Most usage is through the command-line tool, which runs on macOS, Linux, and Windows. ROBOT provides ontology processing commands for a variety of tasks, including commands for converting formats, running a reasoner, creating import modules, running reports, and various other tasks. These commands can be combined into larger workflows using a separate task execution system such as GNU Make, and workflows can be automatically executed within continuous integration systems. CONCLUSIONS:ROBOT supports automation of a wide range of ontology development tasks, focusing on OBO conventions. It packages common high-level ontology development functionality into a convenient library, and makes it easy to configure, combine, and execute individual tasks in comprehensive, automated workflows. This helps ontology developers to efficiently create, maintain, and release high-quality ontologies, so that they can spend more time focusing on development tasks. It also helps guarantee that released ontologies are free of certain types of logical errors and conform to standard quality control checks, increasing the overall robustness and efficiency of the ontology development lifecycle.

96 KNOWLEDGE MANAGEMENT AND PRESERVATION↗

DOE OSTI2015

Phisherman v 1.0

Phisherman is an online software tool that was created to help experimenters study phishing. It can potentially be re-purposed to run other human studies. Phisherman enables studies to be run online, so that users can participate from their own computers. This means that experimenters can get data from subjects in their natural settings. Alternatively, an experimenter can also run the app online in a lab-based setting, if that is desired. The software enables the online deployment of a study that is comprised of three main parts: (1) a consent page, (2) a survey, and (3) an identification task, with instruction/transition screens between each part, allowing the experimenter to provide the user with instructions and messages. Upon logging in, the subject is taken to the permission page, where they agree to or do not agree to take part in the study. If the subject agrees to participate, then the software randomly chooses between doing the survey first (and identification task second) or the identification task first (and survey second). This is to balance possible order effects in the data. Procedurally, in the identification task, the software shows the stimuli to the subject, and asks if she thinks it is a phish (yes/no) and how confident she is about her answer. The subject is given 5 levels of certainty to select from, labeled "low" (1), to "medium" (3), to "high" (5), with the option of picking a level between low and medium (2), and between medium and high (4). After selecting his/her confidence level, then the "Next" button activates, allowing a user to move to the next email. The software saves a given subject's progress in the identification task, so that she may log in and out of the site. The consent page is a space for the experimenter to provide the subject with human studies board /internal review board information, and to formally consent to participate in the study. The survey is a space for the experimenter to provide questions and spaces for the users to input answers (allowing both multiple-choice and free-answer options). Phisherman includes administrative pages for managing the stimuli and users. This includes a tool for the experimenter to create, preview, edit, delete (if desired), and manage stimuli (emails). The stimuli may include pictures (uploaded to an appropriate folder) and links, for realism. The software includes a safety feature that prevents the user from going to any link location or opening a file/image. Instead of re-directing the subject's browser, the software provides a pop-up box with the URL location of where the user would have gone. Another administrative page may be used to create fake subject accounts for testing the software prior to deployment, as well as to delete subject accounts when necessary. Data from the experiment can be downloaded from another administrative page.

Kimura, Margot↗

DOE OSTI2016

iVirus: facilitating new insights in viral ecology with software and community data sets imbedded in a cyberinfrastructure

Microbes affect nutrient and energy transformations throughout the world’s ecosystems, yet they do so under viral constraints. In complex communities, viral metagenome (virome) sequencing is transforming our ability to quantify viral diversity and impacts. Although some bottlenecks, for example, few reference genomes and nonquantitative viromics, have been overcome, the void of centralized data sets and specialized tools now prevents viromics from being broadly applied to answer fundamental ecological questions. Here we present iVirus, a community resource that leverages the CyVerse cyberinfrastructure to provide access to viromic tools and data sets. The iVirus Data Commons contains both raw and processed data from 1866 samples and 73 projects derived from global ocean expeditions, as well as existing and legacy public repositories. Through the CyVerse Discovery Environment, users can interrogate these data sets using existing analytical tools (software applications known as ‘Apps’) for assembly, open reading frame prediction and annotation, as well as several new Apps specifically developed for analyzing viromes. Because Apps are web based and powered by CyVerse supercomputing resources, they enable scalable analyses for a broad user base. Finally, a use-case scenario documents how to apply these advances toward new data. This growing iVirus resource should help researchers utilize viromics as yet another tool to elucidate viral roles in nature.

59 BASIC BIOLOGICAL SCIENCES↗

NASA NTRS1995

Visualization tools for the processing of airglow data from RAIDS

In anticipation of large data sets associated with a number of atmospheric imaging instruments being prepared for long term global coverage, NRL is developing graphical interfaces for all aspects of the program. For the first of these projects, RAIDS (the Remote Atmospheric and Ionospheric Detection System), a graphical approach to data handling, visualization, and analysis is envisioned and will set the stage for the satellites that follow. An overall system of hardware and a set of software 'tools,' that will allow for both the routine handling of all data and the analysis of large data sets assembled by scientists and instrument engineers, are currently being developed. The software for standard processing and visualization of instrument data is independent of computer platform and will allow for easy adaptation from one experiment to another. The processing will produce data sets that have similar characteristics, allowing for easy comparison of data obtained under similar circumstances. The visualization of both the engineering and scientific data is an important part of the system. By creating graphical environments for engineering evaluations and for scientific analysis data sets can be viewed and analyzed rapidly. This rapid analysis of data will contribute towards a greater portion of the RAIDS data being utilized.

Miller, Gordon J.↗

NASA NTRS2013

Development of a Real Time Internal Charging Tool for Geosynchronous Orbit

The high-energy electron fluxes encountered by satellites in geosynchronous orbit pose a serious threat to onboard instrumentation and other circuitry. A substantial build-up of charge within a satellite's insulators can lead to electric fields in excess of the breakdown strength, which can result in destructive electrostatic discharges. The software tool we've developed uses data on the plasma environment taken from NOAA's GOES-13 satellite to track the resulting electric field strength within a material of arbitrary depth and conductivity and allows us to monitor the risk of material failure in real time. The tool also utilizes a transport algorithm to simulate the effects of shielding on the dielectric. Data on the plasma environment and the resulting electric fields are logged to allow for playback at a variable frame rate.

Posey, Nathaniel A.↗

DOE OSTI2015

SU-F-BRB-07: A Plan Comparison Tool to Ensure Robustness and Deliverability in Online-Adaptive Radiotherapy

Purpose: To develop a plan comparison tool that will ensure robustness and deliverability through analysis of baseline and online-adaptive radiotherapy plans using similarity metrics. Methods: The ViewRay MRIdian treatment planning system allows export of a plan file that contains plan and delivery information. A software tool was developed to read and compare two plans, providing information and metrics to assess their similarity. In addition to performing direct comparisons (e.g. demographics, ROI volumes, number of segments, total beam-on time), the tool computes and presents histograms of derived metrics (e.g. step-and-shoot segment field sizes, segment average leaf gaps). Such metrics were investigated for their ability to predict that an online-adapted plan reasonably similar to a baseline plan where deliverability has already been established. Results: In the realm of online-adaptive planning, comparing ROI volumes offers a sanity check to verify observations found during contouring. Beyond ROI analysis, it has been found that simply editing contours and re-optimizing to adapt treatment can produce a delivery that is substantially different than the baseline plan (e.g. number of segments increased by 31%), with no changes in optimization parameters and only minor changes in anatomy. Currently the tool can quickly identify large omissions or deviations from baseline expectations. As our online-adaptive patient population increases, we will continue to develop and refine quantitative acceptance criteria for adapted plans and relate them historical delivery QA measurements. Conclusion: The plan comparison tool is in clinical use and reports a wide range of comparison metrics, illustrating key differences between two plans. This independent check is accomplished in seconds and can be performed in parallel to other tasks in the online-adaptive workflow. Current use prevents large planning or delivery errors from occurring, and ongoing refinements will lead to increased assurance of plan quality.

60 APPLIED LIFE SCIENCES↗

NASA NTRS1998

Workstation-Based Simulation for Rapid Prototyping and Piloted Evaluation of Control System Designs

The development and optimization of flight control systems for modem fixed- and rotary-. wing aircraft consume a significant portion of the overall time and cost of aircraft development. Substantial savings can be achieved if the time required to develop and flight test the control system, and the cost, is reduced. To bring about such reductions, software tools such as Matlab/Simulink are being used to readily implement block diagrams and rapidly evaluate the expected responses of the completed system. Moreover, tools such as CONDUIT (CONtrol Designer's Unified InTerface) have been developed that enable the controls engineers to optimize their control laws and ensure that all the relevant quantitative criteria are satisfied, all within a fully interactive, user friendly, unified software environment.

Mansur, M. Hossein↗

NASA NTRSDate not supplied

OpenNEX: An open collaboration platform for the earth science community

Satellite data from the past several decades provide the most consistent record of land-surface processes that form the basis for scientific assessments of the impacts of climate variations and changes on the environment and human social-economical activities. During this time, scientific research on the characterization and assessment of environmental changes had tended to focus on large-scale land-surface changes with significant social-economic impacts. Increasingly, attention is shifting toward changes that occur more locally and that most directly relate to the everyday life of the majority of the population. In addition, there has been needs to develop management and policy decision support systems that are based on local environmental information. Almost at the same time, the advancement in sensor technology has allowed us to collect an unprecedented volume of environmental data. These data must be curated and analyzed to extract useful information for research and decision support purposes. Established in 2013 and funded by NASA, the Open NASA Earth eXchange (OpenNEX; https://opennex.org/ , Jia et al., 2019 ) project partnered with Amazon Web Services (AWS) to make available a large amount of Earth observing data, modeling results, and analysis tools on the AWS. OpenNEX provides researchers, developers, educators, and ordinary users with easy access to an integrated Earth science computational and data platform, enabling citizen scientists and application developers to realize the full value of NASA data assets and software tools. To encourage the public's engagement in this project, NASA ran virtual workshops and prize competitions. The virtual workshops provided online lectures and tutorials about how prominent scientists used the data in their research and the tutorials gave examples how to use the tools to interrogate the data in the Amazon cloud. Finally, the prize competitions allowed much wider participation in the OpenNEX project and enable testing the non-traditional projects and out-of-box ideas. OpenNEX has continued to evolve and mature. Here, we highlight new features and functionalities available to the community.

Jian Zhang↗

DOE OSTI2012

An Overview of Public Domain Tools for Measuring the Sustainability of Environmental Remediation - 12060

The application of sustainability principles to the investigation and remediation of contaminated sites is an area of rapid development within the environmental profession, with new business practices, tools, and performance standards for identifying, evaluating, and managing the 'collateral' impacts of cleanup projects to the environment, economy and society coming from many organizations. Guidelines, frameworks, and standards of practice for 'green and sustainable remediation' (GSR) have been released and are under development by the Sustainable Remediation Forum (SURF), the American Society for Testing Materials (ASTM), the Interstate Technology Roundtable Commission (ITRC) and other organizations in the U.S. and internationally. In response to Executive Orders from the President, Federal government agencies have developed policies, procedures and guidelines for evaluating and reporting the sustainability of their environmental restoration projects. Private sector companies in the petroleum, utility, manufacturing, defense, and other sectors are developing their own corporate GSR programs to improve day-to-day management of contaminated sites and to support external reporting as part of their corporate social responsibility (CSR) efforts. The explosion of mandates, policy, procedures and guidance raises the question of how to determine whether a remediation technology or cleanup approach is green and/or sustainable. The environmental profession has responded to this question by designing, developing and deploying a wide array of tools, calculators, and databases that enable regulatory agencies, site managers and environmental professionals to calculate the collateral impacts of their remediation projects in the environmental, social, and economic domains. Many of these tools are proprietary ones developed by environmental engineering/consulting firms for use in their consulting engagements and/or tailored specifically to meet the needs of their clients. When it comes to the public domain, Federal government agencies are spearheading the development of software tools to measure and report emissions of air pollutants (e.g., carbon dioxide, other greenhouse gases, criteria air pollutants); consumption of energy, water and natural resources; accident and safety risks; project costs and other economic metrics. Most of the tools developed for the Government are available to environmental practitioners without charge, so they are growing in usage and popularity. The key features and metrics calculated by the available public-domain tools for measuring the sustainability of environmental remediation projects share some commonalities but there are differences amongst the tools. The SiteWise{sup TM} sustainability tool developed for the Navy and US Army will be compared with the Sustainable Remediation Tool (SRT{sup TM}) developed for the US Air Force (USAF). In addition, the USAF's Clean Solar and Wind Energy in Environmental Programs (CleanSWEEP), a soon-to-be-released tool for evaluating the economic feasibility of utilizing renewal energy for powering remediation systems will be described in the paper. (authors)

12 MANAGEMENT OF RADIOACTIVE AND NON-RADIOACTIVE W↗

DOE OSTI2011

Advanced Test Reactor Core Modeling Update Project Annual Report for Fiscal Year 2011

Legacy computational reactor physics software tools and protocols currently used for support of Advanced Test Reactor (ATR) core fuel management and safety assurance and, to some extent, experiment management are obsolete, inconsistent with the state of modern nuclear engineering practice, and are becoming increasingly difficult to properly verify and validate (V&V). Furthermore, the legacy staff knowledge required for application of these tools and protocols from the 1960s and 1970s is rapidly being lost due to staff turnover and retirements. In 2009 the Idaho National Laboratory (INL) initiated a focused effort to address this situation through the introduction of modern high-fidelity computational software and protocols, with appropriate V&V, within the next 3-4 years via the ATR Core Modeling and Simulation and V&V Update (or 'Core Modeling Update') Project. This aggressive computational and experimental campaign will have a broad strategic impact on the operation of the ATR, both in terms of improved computational efficiency and accuracy for support of ongoing DOE programs as well as in terms of national and international recognition of the ATR National Scientific User Facility (NSUF). The ATR Core Modeling Update Project, targeted for full implementation in phase with the anticipated ATR Core Internals Changeout (CIC) in the 2014 time frame, began during the last quarter of Fiscal Year 2009, and has just completed its first full year. Key accomplishments so far have encompassed both computational as well as experimental work. A new suite of stochastic and deterministic transport theory based reactor physics codes and their supporting nuclear data libraries (SCALE, KENO-6, HELIOS, NEWT, and ATTILA) have been installed at the INL under various permanent sitewide license agreements and corresponding baseline models of the ATR and ATRC are now operational, demonstrating the basic feasibility of these code packages for their intended purpose. Furthermore, a capability for rigorous sensitivity analysis and uncertainty quantification based on the TSUNAMI system is being implemented and initial computational results have been obtained. This capability will have many applications in 2011 and beyond as a tool for understanding the margins of uncertainty in the new models as well as for validation experiment design and interpretation. Finally we note that although full implementation of the new computational models and protocols will extend over a period 3-4 years as noted above, interim applications in the much nearer term have already been demonstrated. In particular, these demonstrations included an analysis that was useful for understanding the cause of some issues in December 2009 that were triggered by a larger than acceptable discrepancy between the measured excess core reactivity and a calculated value that was based on the legacy computational methods. As the Modeling Update project proceeds we anticipate further such interim, informal, applications in parallel with formal qualification of the system under the applicable INL Quality Assurance procedures and standards.

11 NUCLEAR FUEL CYCLE AND FUEL MATERIALS↗

DOE OSTI2023

Signal Decomposition for Intrusion Detection in Reliability Assessment in Cyber Resilience (Summary Report)

The complexity of assuring cyber resilience for physical process interactions in connected systems such as energy grids increases dramatically as the coupling between processes becomes more direct and responsive. An example of this growing complexity is provided by Integrated Energy Systems (IES), in which various processes such as nuclear heat generation and commodity production are being directly coupled for increased responsiveness to highly variable signals such as market pricing or electricity demand. As such, the potential attack surface of the coupled processes is larger than the two processes independently. Securing these complex systems requires two-fold monitoring: cybersecure monitoring for potential malicious incursion, and physics monitoring for system tampering. Physics monitoring includes analyzing the behavior of the signals within the system for anomalous behavior. This analysis has been shown to be insufficient if approached by only data-driven machine learning and artificial intelligence (MLAI) techniques or only low-level model comparison. Previous efforts at Purdue University suggested combining high-fidelity models with MLAI algorithms as a basis for a software tool for detecting anomalies in physical processes. This work built on that suggestion, developing an advanced library for signal decomposition and analysis using both MLAI and high-fidelity physics algorithms for greatly improved anomaly detection, especially false data injection. This software can be used as part of a secure imbedded intelligence (SEI) system designed under Consequence-driven Cyber-informed Engineering (CCE) for complex coupled systems. This library established a foundation for online and posteriori analysis of digital signals for the purpose of detecting potential malicious tampering in digital signals representing physical processes. Demonstrations carried out throughout the development highlight the effective use of characterization algorithms to detect signal perturbations, particularly triangle attack-style perturbations, in three wide-ranging applications: seismic monitoring, nuclear thermal hydraulics system simulation, and custom manufacturing.

97 MATHEMATICS AND COMPUTING↗

NASA NTRS2026

Development of the METMAN Thermal Desktop Human Model for System Integration

Human thermal analysis and model development inform NASA’s space suit development, vehicle/habitat design, and survivability studies. Historically, human thermal models such as the 41-node metabolic man (METMAN) and the Wissler model have been standalone software tools developed with FORTRAN, a programming language known for its high performance in computationally intensive applications. Though efficient, these standalone programs pose challenges to coupled human-system analysis with detailed life support and thermal control subsystem models in other commercial software. This paper describes the conversion of the METMAN human thermal model from a standalone FORTRAN program to a model in Thermal Desktop (Ansys), a commonly used CAD-based simulation software for engineering that specializes in heat transfer, thermal radiation, and fluid flow analysis. This format was chosen to best facilitate model sharing and compatibility, enabling the direct integration of METMAN human thermal analysis with subsystem models across NASA programs and commercial partners.

Elizabeth Thurston↗

DOE OSTI2022

2022 FORCE Development Status Update

Integrated energy systems (IESs) are essential for decarbonizing electricity and industrial sectors and fully exploiting these systems requires sophisticated planning, scheduling, and dispatching tools to maximize their socio-economic benefits. The Framework for Optimization of Resources and Economics (FORCE) is a tool suite developed at Idaho National Laboratory and is dedicated to making robust analyses of IESs easier for analysts and researchers. The report summarizes the improvements and updates to FORCE during the most recent development cycle. Particularly, we demonstrate improvements to user accessibility, stochastic time-series analysis, and vertical integration with the software tools provided in FORCE.

97 MATHEMATICS AND COMPUTING↗

DOE OSTI2024

Exploring Ion Mobility Mass Spectrometry Data File Conversions to Leverage Existing Tools and Enable New Workflows

Ion mobility (IM) is often combined with LC-MS experiments to provide an additional dimension of separation for complex sample analysis. While highly complex samples are better characterized by the full dimensionality of LC-IM-MS experiments to uncover new information, downstream data analysis workflows are often not equipped to properly mine the additional IM dimension. For many samples the data acquisition benefits of including IM separations are all that is necessary to uncover sample information and the full dimensionality of the data is not required for data analysis. Post-acquisition reduction and adaptation of the dimensions of LC-IM-MS and IM-MS experiments into an LC-MS format opens the possibility to use a plethora of existing software tools. In this work, we developed data file conversion tools to reduce the complexity of IM data analysis. Three data file transformations are introduced in the PNNL PreProcessor software: 1) mapping the IM axis to the LC axis for IM-MS data, 2) converting the drift time vs. m/z space to CCS/z vs m/z space, and 3) transforming All Ions IM/MS mobility aligned fragmentation data to a standard LC-MS DDA data file format. Finally, these new data file conversions are demonstrated with corresponding lipidomics and proteomics workflows that leverage existing LC-MS data analysis software to highlight the benefits of the data transformations.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗