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DOE OSTI2015

SU-E-J-04: Integration of Interstitial High Intensity Therapeutic Ultrasound Applicators On a Clinical MRI-Guided High Intensity Focused Ultrasound Treatment Planning Software Platform

Purpose: Interstitial high intensity therapeutic ultrasound (HITU) applicators can be used to ablate tissue percutaneously, allowing for minimally-invasive treatment without ionizing radiation [1,2]. The purpose of this study was to evaluate the feasibility and usability of combining multielement interstitial HITU applicators with a clinical magnetic resonance imaging (MRI)-guided focused ultrasound software platform. Methods: The Sonalleve software platform (Philips Healthcare, Vantaa, Finland) combines anatomical MRI for target selection and multi-planar MRI thermometry to provide real-time temperature information. The MRI-compatible interstitial US applicators (Acoustic MedSystems, Savoy, IL, USA) had 1–4 cylindrical US elements, each 1 cm long with either 180° or 360° of active surface. Each applicator (4 Fr diameter, enclosed within a 13 Fr flexible catheter) was inserted into a tissue-mimicking agar-silica phantom. Degassed water was circulated around the transducers for cooling and coupling. Based on the location of the applicator, a virtual transducer overlay was added to the software to assist targeting and to allow automatic thermometry slice placement. The phantom was sonicated at 7 MHz for 5 minutes with 6–8 W of acoustic power for each element. MR thermometry data were collected during and after sonication. Results: Preliminary testing indicated that the applicator location could be identified in the planning images and the transducer locations predicted within 1 mm accuracy using the overlay. Ablation zones (thermal dose ≥ 240 CEM43) for 2 active, adjacent US elements ranged from 18 mm × 24 mm (width × length) to 25 mm × 25 mm for the 6 W and 8 W sonications, respectively. Conclusion: The combination of interstitial HITU applicators and this software platform holds promise for novel approaches in minimally-invasive MRI-guided therapy, especially when bony structures or air-filled cavities may preclude extracorporeal HIFU.[1] Diederich et al. IEEE UFFFC 46.5 (1999): 1218.[2] Chopra et al. PMB 50.21 (2005): 4957. Funding support was provided by Philips Healthcare and in-kind support from Acoustic MedSystems Inc. Ari Partanen is a paid employee of Philips Healthcare. Goutam Ghoshal and Everette Clif Burdette are paid employees of Acoustic MedSystems Inc.

60 APPLIED LIFE SCIENCES↗
DOE OSTI2015

SU-E-T-145: Beam Characteristics of Flattening Filter Free Beams Including Low Dose Rate Setting

Purpose: In commissioning of volumetric modulated arc therapy (VMAT), it is necessary to evaluate the beam characteristics of various dose rate settings with potential to use. The aim of this study is to evaluate the beam characteristics of flattened and flattening filter free (FFF) including low dose rate setting. Methods: We used a Varian TrueBeam with Millennium 120 MLC. Both 6 and 10 MV beams with or without flattening filter were used for this study. To evaluate low-dose rate FFF beams, specially-designed leaf sequence files control out-of-field MLC leaf pair at constant dose rate ranging from 80 to 400 MU/min. For dose rate from 80 MU/min to the maximum usable value of all energies, beam output were measured using ionization chamber (CC04, IBA). The ionization chamber was inserted into water equivalent phantom (RT3000-New, R-tech), and the phantom was set with SAD of 100cm. The beam profiles were performed using the 2D diode array (Profiler2, Sun Nuclear). The SSD was set to 90cm and a combined 30cmx30cmx9cm phantom which consisted of solid water slabs was put on the device. All measurement were made using 100MU irradiation for 10cmx10cm jaw-defined field size with a gantry angle of 0°. Results: In all energies, the dose rate dependences with beam output and variation coefficient were within 0.2% and 0.07%, respectively. The flatness and symmetry exhibited small variations (flatness ≤0.1 point and symmetry≤0.3 point at absolute difference). Conclusion: We had studied the characteristics of flattened and FFF beam over the 80 MU/min. Our results indicated that the beam output and profiles of FFF of TrueBeam linac were highly stable at low dose rate setting.

60 APPLIED LIFE SCIENCES↗
DOE OSTI2015

WE-EF-303-07: Imaging of Prompt Gamma Rays Emitted During Delivery of Clinical Proton Beams with a Compton Camera: Feasibility Studies for Range Verification

Purpose: Evaluation of a prototype Compton camera (CC) for imaging prompt gamma rays (PG) emitted during clinical proton beam irradiation for in vivo beam range verification. Methods: We irradiated a water phantom with 114 MeV and 150 MeV proton pencil beams at clinical beam currents ranging from 1 nA up to 5 nA. The CC was placed 15 cm from the beam central axis and PGs from 0.2 MeV up to 6.5 MeV were measured during irradiation. From the measured data, 2-dimensional (2D) PG images were reconstructed. One-dimensional (1D) profiles from the PG images were compared to measured depth dose curves. Results: The CC was able to measure PG emission during delivery of both a single 150 MeV pencil beam and a 5 cm x 5 cm mono-energetic layer of 114 MeV pencil beams. From the 2D images, a strong correlation was seen between the depth of the distal falloff of PG emission and the Bragg peak (BP). 1D profiles extracted from the PG images show that the distal 60% falloff of the PG emission lined up well with the distal 90% of the BP. Shifts as small as 3 mm in the beam range could be detected on both the 2D PG images and 1D profiles with an uncertainty of 1.5 mm. With the current CC prototype, a minimum dose delivery of 400 cGy was required to produce usable PG images. Conclusions: It was possible to measure and image PG emission with our prototype CC during proton beam delivery and to detect shifts in the BP range in the images. Therefore prompt gamma imaging with a CC for the purpose of in vivo range verification is feasible. However, for the studied system improvements in detector efficiency and reconstruction algorithms are necessary to make it clinically viable.

60 APPLIED LIFE SCIENCES↗
DOE OSTI2015

WE-EF-207-02: The Rotate-Plus-Shift C-Arm Trajectory: Theory and First Clinical Results

Purpose: The proposed method enables the acquisition of a complete dataset for 3D reconstruction of C-Arm data using less than 180° rotation. Methods: Typically a C–arm cone–beam CT scan is performed using a circle–like trajectory around a region of interest. Therefore an angular range of at least 180° plus fan–angle must be covered to ensure a completely sampled data set. This fact defines some constraints on the geometry and technical specifications of a C–arm system, for example a larger C radius or a smaller C opening respectively. This is even more important for mobile C-arm devices which are typically used in surgical applications.To overcome these limitations we propose a new trajectory which requires only 180° minusfan–angle of rotation for a complete data set. The trajectory consists of three parts: A rotation of the C around a defined iso–center and two translational movements parallel to the detector plane at the begin and at the end of the rotation (rotate plus shift trajectory). This enables the acquisition of a completely sampled dataset using only 180° minus fan–angle of rotation. Results: For the evaluation of the method we show simulated and measured data. The results show, that the rotate plus shift scan yields equivalent image quality compared to the short scan which is assumed to be the gold standard for C-arm CT today. Compared to the pure rotational scan over only 165°, the rotate plus shift scan shows strong improvements in image quality. Conclusion: The proposed method makes 3D imaging using C–arms with less than 180° rotation range possible. This enables integrating full 3D functionality into a C- arm device without any loss of handling and usability for 2D imaging.

60 APPLIED LIFE SCIENCES↗
DOE OSTI2016

A controlled statistical study to assess measurement variability as a function of test object position and configuration for automated surveillance in a multicenter longitudinal COPD study (SPIROMICS)

Purpose: A test object (phantom) is an important tool to evaluate comparability and stability of CT scanners used in multicenter and longitudinal studies. However, there are many sources of error that can interfere with the test object-derived quantitative measurements. Here the authors investigated three major possible sources of operator error in the use of a test object employed to assess pulmonary density-related as well as airway-related metrics. Methods: Two kinds of experiments were carried out to assess measurement variability caused by imperfect scanning status. The first one consisted of three experiments. A COPDGene test object was scanned using a dual source multidetector computed tomographic scanner (Siemens Somatom Flash) with the Subpopulations and Intermediate Outcome Measures in COPD Study (SPIROMICS) inspiration protocol (120 kV, 110 mAs, pitch = 1, slice thickness = 0.75 mm, slice spacing = 0.5 mm) to evaluate the effects of tilt angle, water bottle offset, and air bubble size. After analysis of these results, a guideline was reached in order to achieve more reliable results for this test object. Next the authors applied the above findings to 2272 test object scans collected over 4 years as part of the SPIROMICS study. The authors compared changes of the data consistency before and after excluding the scans that failed to pass the guideline. Results: This study established the following limits for the test object: tilt index ≤0.3, water bottle offset limits of [−6.6 mm, 7.4 mm], and no air bubble within the water bottle, where tilt index is a measure incorporating two tilt angles around x- and y-axis. With 95% confidence, the density measurement variation for all five interested materials in the test object (acrylic, water, lung, inside air, and outside air) resulting from all three error sources can be limited to ±0.9 HU (summed in quadrature), when all the requirements are satisfied. The authors applied these criteria to 2272 SPIROMICS scans and demonstrated a significant reduction in measurement variation associated with the test object. Conclusions: Three operator errors were identified which significantly affected the usability of the acquired scan images of the test object used for monitoring scanner stability in a multicenter study. The authors’ results demonstrated that at the time of test object scan receipt at a radiology core laboratory, quality control procedures should include an assessment of tilt index, water bottle offset, and air bubble size within the water bottle. Application of this methodology to 2272 SPIROMICS scans indicated that their findings were not limited to the scanner make and model used for the initial test but was generalizable to both Siemens and GE scanners which comprise the scanner types used within the SPIROMICS study.

60 APPLIED LIFE SCIENCES↗
DOE OSTI2016

Interactive contour delineation of organs at risk in radiotherapy: Clinical evaluation on NSCLC patients

Purpose: Accurate delineation of organs at risk (OARs) on computed tomography (CT) image is required for radiation treatment planning (RTP). Manual delineation of OARs being time consuming and prone to high interobserver variability, many (semi-) automatic methods have been proposed. However, most of them are specific to a particular OAR. Here, an interactive computer-assisted system able to segment various OARs required for thoracic radiation therapy is introduced. Methods: Segmentation information (foreground and background seeds) is interactively added by the user in any of the three main orthogonal views of the CT volume and is subsequently propagated within the whole volume. The proposed method is based on the combination of watershed transformation and graph-cuts algorithm, which is used as a powerful optimization technique to minimize the energy function. The OARs considered for thoracic radiation therapy are the lungs, spinal cord, trachea, proximal bronchus tree, heart, and esophagus. The method was evaluated on multivendor CT datasets of 30 patients. Two radiation oncologists participated in the study and manual delineations from the original RTP were used as ground truth for evaluation. Results: Delineation of the OARs obtained with the minimally interactive approach was approved to be usable for RTP in nearly 90% of the cases, excluding the esophagus, which segmentation was mostly rejected, thus leading to a gain of time ranging from 50% to 80% in RTP. Considering exclusively accepted cases, overall OARs, a Dice similarity coefficient higher than 0.7 and a Hausdorff distance below 10 mm with respect to the ground truth were achieved. In addition, the interobserver analysis did not highlight any statistically significant difference, at the exception of the segmentation of the heart, in terms of Hausdorff distance and volume difference. Conclusions: An interactive, accurate, fast, and easy-to-use computer-assisted system able to segment various OARs required for thoracic radiation therapy has been presented and clinically evaluated. The introduction of the proposed system in clinical routine may offer valuable new option to radiation oncologists in performing RTP.

60 APPLIED LIFE SCIENCES↗
DOE OSTI2016

SU-F-T-496: An Investigation of Two Novel Devices for Testing Linac Clearance During CT Simulation

Purpose: This work’s objective is to determine the efficacy of two newly patented devices termed the Mor-O rings, Mark1 and Mark2, developed to predict collisions between the patient and a linac at the time of CT simulation. Methods: Mark1: A ring with an inner radius equal to the distance between the isocenter and the nearest portion of a linac head(diso) was made. This is mounted to a stand that allows vertical repositioning. The ring is placed around the patient on the CT table and aligned with isocenter. The patient is moved through the ring. If the ring touches the patient, a collision is predicted. To test this device, predicted collisions were marked on a phantom. The phantom was then repositioned on the linac table where the collisions were verified. Mark2: An arc with the radius diso was created with a re-locatable half-linac head wire-frame. The Mark2 is positioned in the same way as the Mark1 but can additionally mimic couch and gantry angulations. The Mark2 was tested with a volunteer using multiple couch, gantry and isocenter positions. The volunteer was then repositioned on the linac table to verify the angles of collisions. Results: Mark1: One isocenter out of ten showed negative clearance (0.9mm) on the linac table. All other collisions were predicted with 1 to 36mm of additional clearance. Mark2: All collisions were prevented with an additional 1.3 to 14.8 degrees of clearance. Conclusion: The Mark1 prototype is able to predict all collisions when no couch angulation is used. This device takes less than a minute to setup and is simple to use. The Mark2, when testing beam geometries used for noncoplanar SBRT, was able to prevent all collisions with 1.3 to 14.8 degrees additional clearance. Improvements in construction for both devices could increase accuracy and usability. Andrew Morrow owns Morrow Physics, LLC and Brian Massingill owns Spur Physics, LLC. We are both listed on the patent for the devices investigated in this work (patent 9220922). Our current employer, Baylor Scott and White, is also on the patent.

60 APPLIED LIFE SCIENCES↗
DOE OSTI2016

SU-G-IeP1-08: MR Geometric Distortion Dependency On Imaging Sequence, Acquisition Orientation and Receiver Bandwidth of a Dedicated 1.5T MR-Simulator

Purpose: To investigate the 3D geometric distortion of four potential MR sequences for radiotheraptic applications, and its dependency on sequence-type, acquisition-orientation and receiver-bandwidth from a dedicated 1.5T 700mm-wide bore MR-simulator (Magnetom-Aera, Sienmens Healthcare, Erlangen, Germany), using a large customized geometric accuracy phantom. Methods: This work studied 3D gradient-echo (VIBE) and spin-echo (SPACE) sequences for anatomical imaging; a specific ultra-short-TE sequence (PETRA) potentially for bone imaging and MR-based dosimetry; and a motion-insensitive sequence (BLADE) for dynamic applications like 4D-MRI. Integrated geometric-correction was employed, three orthogonal acquisition-orientations and up to three receiver-bandwidths were used, yielding 27 acquisitions for testing (Table 1a).A customized geometric accuracy phantom (polyurethane, MR/CT invisible, W×L×H:55×55×32.5cm3) was constructed and filled with 3892 spherical markers (6mm diameter, MR/CT visible) arranged on a 25mm-interval 3D isotropic-grid (Fig.1). The marker positions in MR images were quantitatively calculated and compared against those in the CT-reference using customized MatLab scripts. Results: The average distortion within various diameter-of-spherical-volumes (DSVs) and the usable DSVs under various distortion limits were measured (Tables 1b-c). It was observed that distortions fluctuated when sequence-type, acquisition-orientation or receiver-bandwidth changed (e.g. within 300mm-DSV, the lowest/highest average distortions of VIBE were 0.40mm/0.59mm, a 47.5% difference). According to AAPM-TG66 (<1mm distortion, left-most column of Table 1c), PETRA (Largest-DSV:253.9mm) has the potential on brain treatment, while BLADE (Largest-DSV:207.2mm) may need improvement for thoracic/abdominal applications. The results of VIBE (Largest-DSVs:294.3mm, the best among tested acquisitions) and SPACE (Largest-DSVs:267.7mm) suggests their potentials on head and neck applications. These Largest-DSVs were attained on different acquisition-orientations and receiver-bandwidths. Conclusion: Geometric distortion was shown to be dependent on sequence-type, acquisition-orientation and receiver-bandwidth. In the experiment, no configuration in any one of these factors could consistently reduce distortion while the others were varying. The distortion analysis result is a valuable guideline for sequence selection and optimization for MR-aided radiotherapy applications.

60 APPLIED LIFE SCIENCES↗
DOE OSTI2016

SU-G-IeP4-06: Feasibility of External Beam Treatment Field Verification Using Cherenkov Imaging

Purpose: Cherenkov light emission has been shown to correlate with ionizing radiation (IR) dose delivery in solid tissue. In order to properly correlate Cherenkov light images with real time dose delivery in a patient, we must account for geometric and intensity distortions arising from observation angle, as well as the effect of monitor units (MU) and field size on Cherenkov light emission. To test the feasibility of treatment field verification, we first focused on Cherenkov light emission efficiency based on MU and known field size (FS). Methods: Cherenkov light emission was captured using a PI-MAX4 intensified charge coupled device(ICCD) system (Princeton Instruments), positioned at a fixed angle of 40° relative to the beam central axis. A Varian TrueBeam linear accelerator (linac) was operated at 6MV and 600MU/min to deliver an Anterior-Posterior beam to a 5cm thick block phantom positioned at 100cm Source-to-Surface-Distance(SSD). FS of 10×10, 5×5, and 2×2cm{sup 2} were used. Before beam delivery projected light field images were acquired, ensuring that geometric distortions were consistent when measuring Cherenkov field discrepancies. Cherenkov image acquisition was triggered by linac target current. 500 frames were acquired for each FS. Composite images were created through summation of frames and background subtraction. MU per image was calculated based on linac pulse delay of 2.8ms. Cherenkov and projected light FS were evaluated using ImageJ software. Results: Mean Cherenkov FS discrepancies compared to light field were <0.5cm for 5.6, 2.8, and 8.6 MU for 10×10, 5×5, and 2×2cm{sup 2} FS, respectably. Discrepancies were reduced with increasing field size and MU. We predict a minimum of 100 frames is needed for reliable confirmation of delivered FS. Conclusion: Current discrepancies in Cherenkov field sizes are within a usable range to confirm treatment delivery in standard and respiratory gated clinical scenarios at MU levels appropriate to standard MLC position segments.

60 APPLIED LIFE SCIENCES↗
DOE OSTI2016

SU-G-TeP4-06: An Integrated Application for Radiation Therapy Treatment Plan Directives, Management, and Reporting

Purpose: With electronic medical records, patient information for the treatment planning process has become disseminated across multiple applications with limited quality control and many associated failure modes. We present the development of a single application with a centralized database to manage the planning process. Methods: The system was designed to replace current functionalities of (i) static directives representing the physician intent for the prescription and planning goals, localization information for delivery, and other information, (ii) planning objective reports, (iii) localization and image guidance documents and (iv) the official radiation therapy prescription in the medical record. Using the Eclipse Scripting Application Programming Interface, a plug-in script with an associated domain-specific SQL Server database was created to manage the information in (i)–(iv). The system’s user interface and database were designed by a team of physicians, clinical physicists, database experts, and software engineers to ensure usability and robustness for clinical use. Results: The resulting system has been fully integrated within the TPS via a custom script and database. Planning scenario templates, version control, approvals, and logic-based quality control allow this system to fully track and document the planning process as well as physician approval of tradeoffs while improving the consistency of the data. Multiple plans and prescriptions are supported along with non-traditional dose objectives and evaluation such as biologically corrected models, composite dose limits, and management of localization goals. User-specific custom views were developed for the attending physician review, physicist plan checks, treating therapists, and peer review in chart rounds. Conclusion: A method was developed to maintain cohesive information throughout the planning process within one integrated system by using a custom treatment planning management application that interfaces directly with the TPS. Future work includes quantifying the improvements in quality, safety and efficiency that are possible with the routine clinical use of this system. Supported in part by NIH-P01-CA-059827.

60 APPLIED LIFE SCIENCES↗
DOE OSTI2016

Sci-Fri AM: Quality, Safety, and Professional Issues 02: Recent work on TQC Suite and Data from a National survey on Community Uptake

The Canadian Partnership for Quality Radiotherapy (CPQR) and the Canadian Organization of Medical Physicist’s (COMP) Quality Assurance and Radiation Safety Advisory Committee (QARSAC) have worked together in the development of a suite of Technical Quality Control (TQC) Guidelines for radiation treatment equipment and technologies, that outline specific performance objectives and criteria that equipment should meet in order to assure an acceptable level of radiation treatment quality. Early community engagement and uptake survey data showed 70% of Canadian centers are part of this process and that the data in the guideline documents reflect, and are influencing the way Canadian radiation treatment centres run their technical quality control programs. As the TQC development framework matured as a cross-country initiative, guidance documents have been developed in many clinical technologies. Recently, there have been new TQC documents initiated for Gamma Knife and Cyberknife technologies where the entire communities within Canada are involved in the review process. At the same time, QARSAC reviewed the suite as a whole for the first time and it was found that some tests and tolerances overlapped across multiple documents as single tests could pertain to multiple quality control areas. The work to streamline the entire suite has allowed for improved usability of the suite while keeping the integrity of single quality control areas. The suite will be published by the JACMP, in the coming year.

60 APPLIED LIFE SCIENCES↗
DOE OSTI2016

Sci-Fri PM: Radiation Therapy, Planning, Imaging, and Special Techniques - 09: Impact of the distance of reflective markers from linac isocenter on the positional accuracy of an infrared tracking system

Purpose: The HexaPOD™ six degree of freedom couchtop is equipped with an optical tracking system, consisting of a stereoscopic camera and a reference frame (RF) carrying infrared reflective markers. The manufacturer recommends placing the RF within 50 cm from linac isocenter (ISO), which is a serious limitation since the RF does not fit around the shoulders of most brain patients. This study quantifies the impact of extended RF distances from ISO on positional accuracy. Methods: An in-house tool with an estimated resolution of 0.3 mm and 0.1° was used. It is a large cube and a mathematical model of HexaPOD motion to determine the intersection of room lasers with the ruled cube edges. Combinations of translations (±1 and ±3 cm) and rotations (±2.5°) were executed on two HexaPOD couchtops for multiple RF distances from ISO (35 to 77 cm). For each combination, ten laser readings were fed into a least squares algorithm to determine the executed translations and rotations while minimizing operator reading errors. Results: The usable tracking volume is up to an RF distance of 82 cm from ISO. Positional accuracy of the HexaPOD/iGuide system is 0.6 mm and 0.1° (95% confidence). Positional accuracy variations versus RF distance from ISO are statistically insignificant (p = 0.05). Our results generally confirm recent internal estimates by the manufacturer (for future release). Conclusions: RF distances up to 77 cm from ISO are clinically acceptable, provided performing a patient safety study with a verification scan.

60 APPLIED LIFE SCIENCES↗
DOE OSTI2019

Phototrophic Lactate Utilization by Rhodopseudomonas palustris Is Stimulated by Coutilization with Additional Substrates

The phototrophic purple nonsulfur bacterium Rhodopseudomonas palustris is known for its metabolic versatility and is of interest for various industrial and environmental applications. Despite decades of research on R. palustris growth under diverse conditions, patterns of R. palustris growth and carbon utilization with mixtures of carbon substrates remain largely unknown. R. palustris readily utilizes most short-chain organic acids but cannot readily use lactate as a sole carbon source. Here we investigated the influence of mixed-substrate utilization on phototrophic lactate consumption by R. palustris. We found that lactate was simultaneously utilized with a variety of other organic acids and glycerol in time frames that were insufficient for R. palustris growth on lactate alone. Thus, lactate utilization by R. palustris was expedited by its coutilization with additional substrates. Separately, experiments using carbon pairs that did not contain lactate revealed acetate-mediated inhibition of glycerol utilization in R. palustris. This inhibition was specific to the acetate-glycerol pair, as R. palustris simultaneously utilized acetate or glycerol when either was paired with succinate or lactate. Overall, our results demonstrate that (i) R. palustris commonly employs simultaneous mixed-substrate utilization, (ii) mixed-substrate utilization expands the spectrum of readily utilized organic acids in this species, and (iii) R. palustris has the capacity to exert carbon catabolite control in a substrate-specific manner. IMPORTANCE. Bacterial carbon source utilization is frequently assessed using cultures provided single carbon sources. However, the utilization of carbon mixtures by bacteria (i.e., mixed-substrate utilization) is of both fundamental and practical importance; it is central to bacterial physiology and ecology, and it influences the utility of bacteria as biotechnology. Here we investigated mixed-substrate utilization by the model organism Rhodopseudomonas palustris. Using mixtures of organic acids and glycerol, we show that R. palustris exhibits an expanded range of usable carbon substrates when provided substrates in mixtures. Specifically, coutilization enabled the prompt consumption of lactate, a substrate that is otherwise not readily used by R. palustris. Additionally, we found that R. palustris utilizes acetate and glycerol sequentially, revealing that this species has the capacity to use some substrates in a preferential order. These results provide insights into R. palustris physiology that will aid the use of R. palustris for industrial and commercial applications.

59 BASIC BIOLOGICAL SCIENCES↗
DOE OSTI2016

Exploring Hydrogenotrophic Methanogenesis: a Genome Scale Metabolic Reconstruction of Methanococcus maripaludis

ABSTRACT Hydrogenotrophic methanogenesis occurs in multiple environments, ranging from the intestinal tracts of animals to anaerobic sediments and hot springs. Energy conservation in hydrogenotrophic methanogens was long a mystery; only within the last decade was it reported that net energy conservation for growth depends on electron bifurcation. In this work, we focus on Methanococcus maripaludis , a well-studied hydrogenotrophic marine methanogen. To better understand hydrogenotrophic methanogenesis and compare it with methylotrophic methanogenesis that utilizes oxidative phosphorylation rather than electron bifurcation, we have built iMR539, a genome scale metabolic reconstruction that accounts for 539 of the 1,722 protein-coding genes of M. maripaludis strain S2. Our reconstructed metabolic network uses recent literature to not only represent the central electron bifurcation reaction but also incorporate vital biosynthesis and assimilation pathways, including unique cofactor and coenzyme syntheses. We show that our model accurately predicts experimental growth and gene knockout data, with 93% accuracy and a Matthews correlation coefficient of 0.78. Furthermore, we use our metabolic network reconstruction to probe the implications of electron bifurcation by showing its essentiality, as well as investigating the infeasibility of aceticlastic methanogenesis in the network. Additionally, we demonstrate a method of applying thermodynamic constraints to a metabolic model to quickly estimate overall free-energy changes between what comes in and out of the cell. Finally, we describe a novel reconstruction-specific computational toolbox we created to improve usability. Together, our results provide a computational network for exploring hydrogenotrophic methanogenesis and confirm the importance of electron bifurcation in this process. IMPORTANCE Understanding and applying hydrogenotrophic methanogenesis is a promising avenue for developing new bioenergy technologies around methane gas. Although a significant portion of biological methane is generated through this environmentally ubiquitous pathway, existing methanogen models portray the more traditional energy conservation mechanisms that are found in other methanogens. We have constructed a genome scale metabolic network of Methanococcus maripaludis that explicitly accounts for all major reactions involved in hydrogenotrophic methanogenesis. Our reconstruction demonstrates the importance of electron bifurcation in central metabolism, providing both a window into hydrogenotrophic methanogenesis and a hypothesis-generating platform to fuel metabolic engineering efforts.

59 BASIC BIOLOGICAL SCIENCES↗
DOE OSTI2023

Optimizing metaproteomics database construction: lessons from a study of the vaginal microbiome

Metaproteomics, a method for untargeted, high-throughput identification of proteins in complex samples, provides functional information about microbial communities and can tie functions to specific taxa. Metaproteomics often generates less data than other omics techniques, but analytical workflows can be improved to increase usable data in metaproteomic outputs. Identification of peptides in the metaproteomic analysis is performed by comparing mass spectra of sample peptides to a reference database of protein sequences. Although these protein databases are an integral part of the metaproteomic analysis, few studies have explored how database composition impacts peptide identification. Here, we used cervicovaginal lavage (CVL) samples from a study of bacterial vaginosis (BV) to compare the performance of databases built using six different strategies. We evaluated broad versus sample-matched databases, as well as databases populated with proteins translated from metagenomic sequencing of the same samples versus sequences from public repositories. Smaller sample-matched databases performed significantly better, driven by the statistical constraints on large databases. Additionally, large databases attributed up to 34% of significant bacterial hits to taxa absent from the sample, as determined orthogonally by 16S rRNA gene sequencing. We also tested a set of hybrid databases which included bacterial proteins from NCBI RefSeq and translated bacterial genes from the samples. These hybrid databases had the best overall performance, identifying 1,068 unique human and 1,418 unique bacterial proteins, ~30% more than a database populated with proteins from typical vaginal bacteria and fungi. Our findings can help guide the optimal identification of proteins while maintaining statistical power for reaching biological conclusions.

59 BASIC BIOLOGICAL SCIENCES↗
DOE OSTI2022

PETSc TSAdjoint: A Discrete Adjoint ODE Solver for First-Order and Second-Order Sensitivity Analysis

Here, we present a new software system PETSc TSAdjoint for first-order and second order adjoint sensitivity analysis of time-dependent nonlinear differential equations. The derivative calculation in PETSc TSAdjoint is essentially a high-level algorithmic differentiation process. The adjoint models are derived by differentiating the timestepping algorithms and implementing them based on the parallel infrastructure in PETSc. Full differentiation of the library code, including MPI routines, is avoided, and users do not need to derive their own adjoint models for their specific applications. PETSc TSAdjoint can compute the first-order derivative, that is, the gradient of a scalar functional, and the Hessian-vector product, which carries second-order derivative information, while requiring minimal input (a few callbacks) from the users. The adjoint model employs optimal checkpointing schemes in a manner that is transparent to users. Finally, usability, efficiency, and scalability are demonstrated through examples from a variety of applications.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2025

Influence of local river hydraulics on Kootenai River white sturgeon ( Acipenser transmontanus ) habitat selection during four spawning years, 2017–2020

Understanding fine-scale habitat selection of endangered Kootenai River white sturgeon ( Acipenser transmontanus) is an important component for monitoring and recovery efforts. Fine-scale habitat selection and quantifying temporal changes in suitable habitat contributes to the work of addressing recruitment failure within the Kootenai River population. Habitat suitability indices were developed using over 96 000 acoustic telemetry sturgeon detections and two-dimensional hydrodynamic model simulations near Bonners Ferry, Idaho, USA. The selected habitat was assessed to develop habitat suitability indices for sturgeon; females undergoing spawn migrations and non-spawners. The most frequented locations were 8–9 m deep and water velocities of 0.3–0.7 m·s −1 . These observations suggest sturgeon with different spawning capabilities selected similar habitat. Weighted usable area was calculated to understand temporal variability in habitat quality, which showed a positive relationship with increases in flow. Results help understand the habitat limiting factors in regulated hydrologic regimes; provide biologists insight for monitoring efforts in discrete habitat conditions; guidance for water managers and the regulation of upstream water resources; and guidance to restoration practitioners for in-stream structure designs.

Dudunake, Taylor J. (ORCID:0000000176502419)↗
DOE OSTI2015

Loosely Coupled In Situ Visualization: A Perspective on Why It's Here to Stay

In this position paper, we argue that the loosely coupled in situ processing paradigm will play an important role in high performance computing for the foreseeable future. Loosely coupled in situ is an enabling technique that addresses many of the current issues with tightly coupled in situ, including, ease-of-integration, usability, and fault tolerance. We survey the prominent positives and negatives of both tightly coupled and loosely coupled in situ and present our recommendation as to why loosely coupled in situ is an enabling technique that is here to stay. We then report on some recent experiences with loosely coupled in situ processing, in an effort to explore each of the discussed factors in a real-world environment.

Kress, James M.↗