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DOE OSTI2015

Challenges in leveraging existing human performance data for quantifying the IDHEAS HRA method

Our article documents an exploratory study for collecting and using human performance data to inform human error probability (HEP) estimates for a new human reliability analysis (HRA) method, the IntegrateD Human Event Analysis System (IDHEAS). The method was based on cognitive models and mechanisms underlying human behaviour and employs a framework of 14 crew failure modes (CFMs) to represent human failures typical for human performance in nuclear power plant (NPP) internal, at-power events [1]. A decision tree (DT) was constructed for each CFM to assess the probability of the CFM occurring in different contexts. Data needs for IDHEAS quantification are discussed. Then, the data collection framework and process is described and how the collected data were used to inform HEP estimation is illustrated with two examples. Next, five major technical challenges are identified for leveraging human performance data for IDHEAS quantification. Furthermore, these challenges reflect the data needs specific to IDHEAS. More importantly, they also represent the general issues with current human performance data and can provide insight for a path forward to support HRA data collection, use, and exchange for HRA method development, implementation, and validation.

22 GENERAL STUDIES OF NUCLEAR REACTORS↗

DOE OSTI2018

Machine learning materials physics: Surrogate optimization and multi-fidelity algorithms predict precipitate morphology in an alternative to phase field dynamics

Machine learning has been effective at detecting patterns and predicting the response of systems that behave free of natural laws. Examples include learning crowd dynamics, recommender systems and autonomous mobility. There also have been applications to the search for new materials that draw upon big-data classification problems. Though, when it comes to physical systems governed by conservation laws, the role of machine learning has been more limited. Here, we present our recent work in exploring the role of machine learning methods in discovering, or aiding, the search for physics. Specifically, we focus on using machine learning algorithms to represent high-dimensional free energy surfaces with the goal of identifying precipitate morphologies in alloy systems. Traditionally, this problem has been approached by combining phase field models, which impose first-order dynamics, with elasticity, to traverse a free energy landscape in search of minima. Equilibrium precipitate morphologies occur at these minima. Here, we exploit the machine learning methods to represent high-dimensional data, combined with surrogate optimization, sensitivity analysis and multifidelity modeling as an alternate framework to explore phenomena controlled by energy extremization. This combination of data-driven methods offers an alternative to the imposition of first-order dynamics via phase field methods, and represents one aspect of applying machine learning to materials physics.

42 ENGINEERING↗

DOE OSTI2016

SU-F-T-458: Tracking Trends of TG-142 Parameters Via Analysis of Data Recorded by 2D Chamber Array

Purpose: With increasing QA demands of medical physicists in clinical radiation oncology, the need for an effective method of tracking clinical data has become paramount. A tool was produced which scans through data automatically recorded by a 2D chamber array and extracts relevant information recommended by TG-142. Using this extracted information a timely and comprehensive analysis of QA parameters can be easily performed enabling efficient monthly checks on multiple linear accelerators simultaneously. Methods: A PTW STARCHECK chamber array was used to record several months of beam outputs from two Varian 2100 series linear accelerators and a Varian NovalisTx−. In conjunction with the chamber array, a beam quality phantom was used to simultaneously to determine beam quality. A minimalist GUI was created in MatLab that allows a user to set the file path of the data for each modality to be analyzed. These file paths are recorded to a MatLab structure and then subsequently accessed by a script written in Python (version 3.5.1) which then extracts values required to perform monthly checks as outlined by recommendations from TG-142. The script incorporates calculations to determine if the values recorded by the chamber array fall within an acceptable threshold. Results: Values obtained by the script are written to a spreadsheet where results can be easily viewed and annotated with a “pass” or “fail” and saved for further analysis. In addition to creating a new scheme for reviewing monthly checks, this application allows for able to succinctly store data for follow up analysis. Conclusion: By utilizing this tool, parameters recommended by TG-142 for multiple linear accelerators can be rapidly obtained and analyzed which can be used for evaluation of monthly checks.

61 RADIATION PROTECTION AND DOSIMETRY↗

DOE OSTI2024

A Novel Framework to Quantify Power Grid Resilience

The quantification of an operating power grid’s resilience is highly significant today, given its criticality as an enabler of other infrastructures, complexity, and the threat it faces due to a wide range of detrimental events, from extreme climate to cyber attacks. Currently, there exist no standardized definitions and metrics for measuring the resilience of an operating grid. In this paper, we introduce a novel resilience quantification framework and demonstrate a method to measure the flexibility towards topological/structural changes due to potential failures in the power grid to assess operational resilience. We start with the state estimation data from a large utility and use the graph analysis methods and power flow simulation tools to compute the identified resilience parameters.

Yoginath, Srikanth↗

DOE OSTI2023

Measurement of Plutonium Ratios for CRM 137A Recertification

This report documents the analytical methodologies used by the Chemical and Isotopics Mass Spectrometry (CIMS) Group at the US Department of Energy’s Oak Ridge National Laboratory (ORNL) for plutonium isotopic ratio characterizations on purified ~1 mg units prepared by Lawrence Livermore National Laboratory (LLNL) from a mother solution created from an existing 250 mg unit of certified reference material (CRM) 137. The analytical processes described are designed to maintain traceability of the final certified attributes and to eliminate sources of systematic bias for the measurements described. The measurands for certification are the plutonium isotope ratios: 238 Pu/ 239 Pu, 240 Pu/ 239 Pu, 241 Pu/ 239 Pu, and 242 Pu/ 239 Pu. The preparation and analytical process included the following activities: Preparation of reference materials to be used as calibrants to establish traceability to the SI unit of mass for the isotopic analyses and quality controls. For the plutonium isotopic analyses, CRM 128 (a CRM comprising equal atoms of 239 Pu and 242 Pu) was used as the primary calibrant; Each CRM 137A unit was reconstituted using dilute high-purity HNO3. From each, seven replicates were distributed for the isotopic characterizations by thermal ionization mass spectrometry (TIMS) using the total evaporation (TE) method for isotope ratio measurements and MC-ICP-MS using a dynamic peak hooping method for secondary isotope ratio measurements; Due to time delay in the analyses from the last purification of the original CRM 137 mother solution by LLNL, an aliquot of the three provided plutonium units was purified using Eichrom TEVA separation methods to remove americium in-growth and uranium impurities; Minimally corrected data were reported from each analysis using reporting templates provided by the New Brunswick Laboratory Program Office (NBL PO) for the specific methods used for isotopic measurements. In addition, a copy of the instrument exports, Excel templates for isotopic data corrections, and the uncertainty budgets completed with the GUM Workbench software package were submitted to NBL PO.

07 ISOTOPE AND RADIATION SOURCES↗

DOE OSTI2018

Design and implementation of a data analysis pipeline for paper spray ionization mass spectrometry of UO 2 Cl 2

Ambient mass spectrometry is an emerging characterization method for nuclear materials analysis. SRNL has recently acquired a new JEOL AccuTOF™-DART® LP 4G with a Filter Spray™ front end sample injection system, to develop new methods for ambient mass spectrometry of uranium analytes. Preliminary measurements of uranium-containing samples have demonstrated a need to rapidly evaluate large datasets generated with tailored data analysis scripts. To address this gap a data analysis pipeline written in R within the R Studio environment has been developed. The pipeline comprises a series of processing steps where the data are ingested, analyte peaks of interest are extracted, subsequent ratio and normalization calculations are performed, and results are presented in a series of graphical plots. In detail, the data files containing up to several hundred chronological spectra of a single sample in netCDF format were first extracted into RStudio. Then, initial 3D plots of the data were created in respect to the time, intensity, and mass to charge domains. These graphics serve as an initial easily visualized survey of instrument data. Next, a .csv format file containing the names, masses, and abundances of isotopes of interest were ingested into RStudio and were used to automatically collect intensity values at the mass value. Uranium isotope ratios were plotted against gadolinium isotope ratios (gadolinium was used as an internal standard) and assessed for ion beam stability and intensity. The spectra were filtered by applying a threshold intensity for the 158GdO+ mass channel. A Monte Carlo experiment was performed by creating a theoretical distribution of the data in order to determine the ratio of the uranium isotopes. The results show that the developed data analysis pipeline successfully filters high quality data from overall poor quality runs. Our results also support the idea that paper spray ionization mass spectrometry can be used for both detection and quantification of trace amounts of uranium compounds.

11 NUCLEAR FUEL CYCLE AND FUEL MATERIALS↗

DOE OSTI2026

Multidimensional scaling informed by F -statistic: Visualizing grouped microbiome data with inference

Multidimensional scaling (MDS) is a widely used dimensionality reduction technique in microbial ecology data analysis that captures the multivariate structure of the data while preserving pairwise distances between samples. While improvements in MDS have enhanced the ability to reveal group-specific data patterns, these MDS-based methods require prior assumptions for inference, limiting their application in general microbiome analysis. Here, in this study, we introduce a new MDS-based ordination method, “F-informed MDS,” which configures the data distribution based on the F-statistic, the ratio of dispersion between groups sharing common and different characteristics. Using semisynthetic datasets, we demonstrate that the proposed method is robust to hyperparameter selection while maintaining statistical significance throughout the ordination process. Various quality metrics for evaluating dimensionality reduction confirm that F-informed MDS is comparable to state-of-the-art methods in preserving both local and global data structures. Its application to a diatom-associated bacterial community suggests the role of this new method in interpreting the community’s response to the host. Our approach offers a well-founded refinement of MDS that aligns with statistical test results, which can be beneficial for broader multidimensional data analyses in microbiology and ecology. This new visualization tool can be incorporated into standard microbiome data analyses.

Biological and medical sciences↗

DOE OSTI2022

Simultaneous Forward-Backward Prony Estimation

Power system dynamic stability can be evaluated through the analysis of transient oscillations that occur following significant system events. One of the earliest methods for this type of study is Prony analysis, which estimates the system's electromechanical modes. While previous studies have highlighted advantages of performing Prony analysis on data in the forward and backward directions, the proposed method does so simultaneously. As a result, signal poles corresponding to electromechanical modes can be distinguished from spurious poles more reliably. The method also produces a single mode estimate, where independent application in the forward and backward directions would produce two estimates for each mode. The method is validated using simulated and measured power system data.

Follum, James D.↗

DOE OSTI2014

SU-E-T-248: Near Real-Time Analysis of Radiation Delivery and Imaging, Accuracy to Ensure Patient Safety

Purpose: To develop and optimize an effective software method for comparing planned to delivered control point machine parameters for all VARIAN TrueBeam treatments so as to permit (1) assessment of a large patient pool throughout their treatment course to quantify treatment technique specific systematic and random uncertainty of observables, (2) quantify the site specific daily imaging shifts required for target alignment, and (3) define tolerance levels for mechanical parameters and imaging parameters based on statistical analysis data gathered, and the dosimetric impact of variations. Methods: Treatment and imaging log files were directly compared to plan parameters for Eclipse and Pinnacle planned treatments via 3D, IMRT, control point, RapidArc, and electrons. Each control point from all beams/arcs (7984) for all fractions (1940) of all patients treated over six months were analyzed. At each control point gantry angle, collimator angle, couch angle, jaw positions, MLC positions, MU were compared. Additionally per-treatment isocenter shifts were calculated. Results were analyzed as a whole in treatment type subsets: IMRT, 3D, RapidArc; and in treatment site subsets: brain, chest/mediastinum, esophagus, H and N, lung, pelvis, prostate. Results: Daily imaging isocenter shifts from initial external tattoo alignment were dependent on the treatment site with < 0.5 cm translational shifts for H and N, Brain, and lung SBRT, while pelvis, esophagus shifts were ∼1 cm. Mechanical delivery parameters were within tolerance levels for all sub-beams. The largest variations were for RapidArc plans: gantry angle 0.11±0.12,collimator angle 0.00±0.00, jaw positions 0.48±0.26, MLC leaf positions 0.66±0.08, MU 0.14±0.34. Conclusion: Per-control point validation reveals deviations between planned and delivered parameters. If used in a near real-time error checking system, patient safety can be improved by equipping the treatment delivery system with additional forcing functions which by-pass human error avenues.

60 APPLIED LIFE SCIENCES↗

DOE OSTI2022

Recent advances and applications of deep learning methods in materials science

Deep learning (DL) is one of the fastest-growing topics in materials data science, with rapidly emerging applications spanning atomistic, image-based, spectral, and textual data modalities. DL allows analysis of unstructured data and automated identification of features. The recent development of large materials databases has fueled the application of DL methods in atomistic prediction in particular. In contrast, advances in image and spectral data have largely leveraged synthetic data enabled by high-quality forward models as well as by generative unsupervised DL methods. In this article, we present a high-level overview of deep learning methods followed by a detailed discussion of recent developments of deep learning in atomistic simulation, materials imaging, spectral analysis, and natural language processing. For each modality we discuss applications involving both theoretical and experimental data, typical modeling approaches with their strengths and limitations, and relevant publicly available software and datasets. We conclude the review with a discussion of recent cross-cutting work related to uncertainty quantification in this field and a brief perspective on limitations, challenges, and potential growth areas for DL methods in materials science.

36 MATERIALS SCIENCE↗

DOE OSTI2021

Recent Advances in Small Angle X-ray Scattering for Superlattice Study

Small-angle x-ray scattering is used for the structure determination of superlattice for its superior resolution, nondestructive nature, and high penetration power of x rays. With the advent of high brilliance x-ray sources and innovative computing algorithms, there have been notable advances in small angle x-ray scattering analysis of superlattices. High brilliance x-ray beams have made data analyses less model-dependent. Additionally, novel data acquisition systems are faster and more competitive than ever before, enabling a more accurate mapping of the superlattices' reciprocal space. Fast and high-throughput computing systems and algorithms also make possible advanced analysis methods, including iterative phasing algorithms, non-parameterized fitting of scattering data with molecular dynamics simulations, and the use of machine learning algorithms. As a result, solving nanoscale structures with high resolutions has become an attainable task. In this review, we highlight new developments in the field and introduce their applications for the analysis of nanoscale ordered structures, including nanoparticle supercrystals, nanoscale lithography patterns, and supramolecular self-assemblies. Particularly, we highlight the reciprocal space mapping techniques and the use of iterative phase retrieval algorithms. We also cover coherent-beam-based small angle x-ray scattering techniques such as ptychography and ptycho-tomography in view of the traditional small angle x-ray scattering perspective.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗

DOE OSTI2019

The Atmospheric River Tracking Method Intercomparison Project (ARTMIP): Quantifying Uncertainties in Atmospheric River Climatology

Atmospheric rivers (ARs) are now widely known for their association with high-impact weather events and long-term water supply in many regions. Researchers within the scientific community have developed numerous methods to identify and track of ARs—a necessary step for analyses on gridded data sets, and objective attribution of impacts to ARs. These different methods have been developed to answer specific research questions and hence use different criteria (e.g., geometry, threshold values of key variables, and time dependence). Furthermore, these methods are often employed using different reanalysis data sets, time periods, and regions of interest. The goal of the Atmospheric River Tracking Method Intercomparison Project (ARTMIP) is to understand and quantify uncertainties in AR science that arise due to differences in these methods. This paper presents results for key AR-related metrics based on 20+ different AR identification and tracking methods applied to Modern-Era Retrospective Analysis for Research and Applications Version 2 reanalysis data from January 1980 through June 2017. We show that AR frequency, duration, and seasonality exhibit a wide range of results, while the meridional distribution of these metrics along selected coastal (but not interior) transects are quite similar across methods. Furthermore, methods are grouped into criteria-based clusters, within which the range of results is reduced. AR case studies and an evaluation of individual method deviation from an all-method mean highlight advantages/disadvantages of certain approaches. For example, methods with less (more) restrictive criteria identify more (less) ARs and AR-related impacts. Finally, this paper concludes with a discussion and recommendations for those conducting AR-related research to consider.

Rutz, Jonathan J.↗

DOE OSTI2015

MO-DE-BRA-03: TOPAS-edu: A Window Into the Stochastic World Through the TOPAS Tool for Particle Simulation

Purpose: The stochastic nature of the subatomic world presents a challenge for physics education. Even experienced physicists can be amazed at the varied behavior of electrons, x-rays, protons, neutrons, ions and the any short-lived particles that make up the overall behavior of our accelerators, brachytherapy sources and medical imaging systems. The all-particle Monte Carlo particle transport tool, TOPAS Tool for Particle Simulation, originally developed for proton therapy research, has been repurposed into a physics teaching tool, TOPAS-edu. Methods: TOPAS-edu students set up simulated particle sources, collimators, scatterers, imagers and scoring setups by writing simple ASCII files (in the TOPAS Parameter Control System format). Students visualize geometry setups and particle trajectories in a variety of modes from OpenGL graphics to VRML 3D viewers to gif and PostScript image files. Results written to simple comma separated values files are imported by the student into their preferred data analysis tool. Students can vary random seeds or adjust parameters of physics processes to better understand the stochastic nature of subatomic physics. Results: TOPAS-edu has been successfully deployed as the centerpiece of a physics course for master’s students at Queen’s University Belfast. Tutorials developed there takes students through a step by step course on the basics of particle transport and interaction, scattering, Bremsstrahlung, etc. At each step in the course, students build simulated experimental setups and then analyze the simulated results. Lessons build one upon another so that a student might end up with a full simulation of a medical accelerator, a water-phantom or an imager. Conclusion: TOPAS-edu was well received by students. A second application of TOPAS-edu is currently in development at Zurich University of Applied Sciences, Switzerland. It is our eventual goal to make TOPAS-edu available free of charge to any non-profit organization, along with associated tutorial materials developed by the TOPAS-edu community. Work supported in part by the U.S. Department of Energy under contract number DE-AC02-76SF00515. B. Villagomez-Bernabe is supported by CONACyT (Mexican Council for Science and Technology) project 231844.

60 APPLIED LIFE SCIENCES↗

DOE OSTI2018

Progress Update on Segmentation of Neutron Tomographic Images, 2018

The present report documents the techniques developed to segment fast-neutron tomographic images of objects consisting of assemblies of machined parts with distinct boundaries. This report satisfies the fiscal year 2018 technical deliverable for project OR16-3DTomography-PD3Jb, “3D Tomography and Image Processing Using Fast Neutrons,” to report on the extension of geometric shape-finding algorithms to three dimensions. The project has two overall goals. The first of these goals is to extend associated-particle fast-neutron transmission and, particularly, induced-reaction tomographic imaging algorithms to three dimensions. This aspect of the project is beyond the scope of this report. The second goal is to automatically segment the resultant tomographic images into constituent parts and then extract information about the parts, such as the class of shape and potentially the shape parameters. This report describes progress for the image segmentation part of the project. Imaging techniques have been developed as high-confidence methods for confirming the presence and configuration of special nuclear materials (SNM). This high confidence is achieved at the cost of revealing considerable information that may be undesirable to share with the operator of the equipment. One potential way to make use of the high-confidence of imaging methods without revealing imaging data is to employ automated analysis that can extract meaningful attributes of the SNM without showing imaging data to the operator. An essential step of this automated analysis is the segmentation of the image into its constituent parts. For example, a three-dimensional (3D) fast-neutron tomographic image of an assembly containing uranium could be reconstructed and then segmented into discrete parts. The properties of a constituent part identified as uranium would be of interest and could be extracted. For instance, the volume and density of the part would together determine its mass. Moreover, its shape might be expected to fall into a particular geometric class, such as a cube, cylinder, or sphere, and the parameters of the shape (such as side length, height, or diameter) would be expected to fall in a given range. In such an analysis, automated identification of the boundaries and properties of the uranium part is an essential step. A key goal of the present work is to infer the boundaries of objects in fast-neutron tomographic images via the general method of image segmentation. Development of this capability can be broken into more manageable steps, including 1. operator-guided segmentation of two-dimensional (2D) fast-neutron tomographic images, 2. operator-guided segmentation of 3D fast-neutron tomographic images, 3. development of automated segmentation algorithms, and 4. extraction of shape parameters from constituent volumes in 3D. In the first year, the project team reported progress on the first step. Last year, progress on the second step, the extension into 3D, was reported with application to simulated data. The present report describes additional progress on the second step, and progress toward the third step, automated segmentation algorithms. In particular, a multiphase level set approach for image segmentation in three dimensions has been applied to measured 3D data for the first time. Activities related to the fourth step will also be reported, but it will focus on estimation of 3D volumes rather than shape parameters. In this report, the steps before image segmentation will be described, and the multiphase level sets approach to image segmentation will be briefly reviewed. This will be followed by a discussion of the issues encountered when applying the level set technique to measured 3D transmission images, and then a description of the inclusion of induced-reaction data will be provided. Finally, segmentation results for various measured target assemblies will be presented and the image segmentation portion of this project will be summarized and future directions will be discussed.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗

DOE OSTI2019

Deep-inelastic and quasielastic electron scattering from A = 3 nuclei

We perform a combined analysis of inclusive electron scattering data from $A=3$ nuclei in the deep-inelastic and quasielastic scattering regions, using Monte Carlo analysis methods and the nuclear weak binding approximation to establish the range over which the data can be described within the same theoretical framework. Comparison with quasielastic $^3$He cross sections from SLAC and Jefferson Lab suggests that most features of the $x \gtrsim 1$ data can be reasonably well described in the impulse approximation with finite-$Q^2$ nuclear smearing functions for momentum transfers $Q^2 \gtrsim 1$~GeV$^2$. For the DIS region, we analyze the recent $^3$He to deuterium cross section ratio from the Jefferson Lab E03-103 experiment to explore the possible isospin dependence of the nuclear effects. We discuss the implications of this for the MARATHON experiment, and outline how a Bayesian analysis of $^3$He, $^3$H and deuterium data can robustly determine the free neutron structure function.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗

DOE OSTI2023

Automated extraction of interfacial dislocations and disconnections from atomistic data

Here we introduce Interfacial Line Defect Analysis (ILDA), a method for identifying and extracting interfacial dislocations and disconnections with little-to-no input from the user on the nature of the interface. By simply providing the orientations and coherency strains for the crystals in a coherent reference state of the interface, ILDA provides exact Burgers vectors. Alternatively, these orientations and strains can be estimated using local atomic deformation gradients, making ILDA fully automated and providing estimated Burgers vectors. ILDA also determines the step height associated with each defect line segment, in case the associated defect is a disconnection. The heart of the method is the identification of atoms residing at co-incidence sites between the two crystals and the construction of a surface mesh connecting these sites that is used to compose Burgers circuits and insert defect line segments. We demonstrate the performance of ILDA in two test cases: a twist grain boundary and a phase boundary.

36 MATERIALS SCIENCE↗

DOE OSTI2025

Novel artificial neural network model for instantaneous power losses and operational efficiency mapping of MW-scale vanadium redox flow battery for improved technoeconomic analysis

A novel data-driven, machine-learning-based method for modeling the instantaneous power losses of a distribution-sited 2 MW/8MWh vanadium redox flow battery (VRFB), a grid-scale electrochemical storage technology, is introduced and compared against benchmark empirical modeling approaches, including symmetric and asymmetric models, as well as a recent convex hull modeling approach. The novel loss modeling method introduces several advantages over the benchmark models and over simplistic efficiency estimates, the most significant of which is that the model can accurately reflect the stepwise and non-linear parasitic losses associated with the duty cycles of mechanical auxiliary systems like pump motor drives and blower fans. Residuals of the models are compared; the proposed data driven model features significantly improved accuracy over the benchmark models. The model's coefficient of determination is also improved relative to that of the benchmark models. Furthermore, a novel method for visualization of operational efficiency of the grid-scale storage technology is introduced. To demonstrate the benefits of the novel data-driven method for modeling the VRFB, the benchmark models and the proposed models are embedded into an Open DSS distribution network model to study two applications of the grid-scale electrical storage system: load leveling for grid support and energy arbitrage. This article demonstrates that the accuracy of the instantaneous power loss model significantly impacts the understanding of the state of charge of the VRFB. In turn, the accuracy of the efficiency modeling of the VRFB impacts the understanding of the potential economic value and technical benefits to the distribution network operators. In conclusion, the presented power loss modeling approach is, therefore, highly relevant for utility-stakeholders, battery asset owners, system engineers, system designers, and financial planners interested in evaluating or optimizing the operation of grid-scale VRFBs.

24 POWER TRANSMISSION AND DISTRIBUTION↗

DOE OSTI2016

From DNA to FBA: How to Build Your Own Genome-Scale Metabolic Model

Microbiological studies are increasingly relying on in silico methods to perform exploration and rapid analysis of genomic data, and functional genomics studies are supplemented by the new perspectives that genome-scale metabolic models offer. A mathematical model consisting of a microbe’s entire metabolic map can be rapidly determined from whole-genome sequencing and annotating the genomic material encoded in its DNA. Flux-balance analysis (FBA), a linear programming technique that uses metabolic models to predict the phenotypic responses imposed by environmental elements and factors, is the leading method to simulate and manipulate cellular growth in silico. However, the process of creating an accurate model to use in FBA consists of a series of steps involving a multitude of connections between bioinformatics databases, enzyme resources, and metabolic pathways. We present the methodology and procedure to obtain a metabolic model using PyFBA, an extensible Pythonbased open-source software package aimed to provide a platform where functional annotations are used to build metabolic models (http://linsalrob.github.io/PyFBA). Backed by the Model SEED biochemistry database, PyFBA contains methods to reconstruct a microbe’s metabolic map, run FBA upon different media conditions, and gap-fill its metabolism. The extensibility of PyFBA facilitates novel techniques in creating accurate genome-scale metabolic models.

genome annotation↗