Results for “STEP file” — Page 13

DOE OSTI2022

BioTransformer 3.0 – A Web Server for Accurately Predicting Metabolic Transformation Products

BioTransformer 3.0 is a freely available web server that supports accurate, rapid and comprehensive in silico metabolism prediction. It combines machine learning approaches with a rule-based system to predict small-molecule metabolism in human tissues, the human gut as well as the external environment (soil and water microbiota). Simply stated, BioTransformer takes a molecular structure as input (SMILES or SDF) and outputs an interactively viewable/sortable table of the predicted metabolites or transformation products (SMILES, PNG images) along with the enzymes that are predicted to be responsible for those reactions and richly annotated downloadable files (CSV and JSON). The entire process typically takes a few seconds. Previous versions of BioTransformer focused exclusively on predicting the metabolism of xenobiotics (such as plant natural products, drugs, cosmetics and other synthetic compounds) using a limited number of pre-defined steps and somewhat limited rule-based methods. BioTransformer 3.0, uses much more sophisticated methods and incorporates new databases, new constraints and new prediction modules to not only more accurately predict the metabolic transformation products of exogenous xenobiotics but also the transformation products of endogenous metabolites, such as amino acids, peptides, carbohydrates, organic acids, and lipids. BioTransformer 3.0 can also support customized sequential combinations of these transformations along with multiple iterations to simulate multi-step human and/or environmental biotransformation events. Performance tests indicate that BioTransformer 3.0 is 40-50% more accurate, much less prone to combinatorial “explosions” and far more comprehensive in terms of metabolite coverage/capabilities than previous versions of BioTransformer.

59 BASIC BIOLOGICAL SCIENCES↗

DOE OSTI2024

Dataset for manuscript "Consequences of the failure of equipartition for the p-V behavior of liquid water and the hydration free energy components of a small protein"

Previously, we showed that in the molecular dynamics simulation of a rigid model of water it is necessary to use an integration time-step dt that is less than or equal to 0.5 fs to ensure equipartition between translational and rotational modes. We extended that study in the NVT ensemble to NpT conditions and to an aqueous protein. We study neat liquid water with the rigid, SPC/E model and the protein BBA (PDB ID: 1FME) solvated in the rigid, TIP3P model. We examined integration time-steps ranging from 0.5 fs to 4.0 fs for various thermostat plus barostat combinations. We find that a small time-step, dt, is necessary to ensure consistent prediction of the simulation volume. Hydrogen mass repartitioning alleviates the problem somewhat, but is ineffective for the typical time-step used with this approach. The compressibility, a measure of volume fluctuations, is seen to be sensitive to dt. Using the mean volume estimated from the NpT simulation, we examined the electrostatic and van der Waals contribution to the hydration free energy of the protein in the NVT ensemble. These contributions are also sensitive to dt. In going from a time-step of 2 fs to a time-step of 0.5 fs, the change in the net electrostatic plus van der Waals contribution to the hydration of BBA is already in excess of the folding free energy reported for this protein. The data-set contains the simulation metadata and log files that support the claims noted above.

59 BASIC BIOLOGICAL SCIENCES↗

NASA NTRS1992

CAGI: Computer Aided Grid Interface. A work in progress

Progress realized in the development of a Computer Aided Grid Interface (CAGI) software system in integrating CAD/CAM geometric system output and/or Interactive Graphics Exchange Standard (IGES) files, geometry manipulations associated with grid generation, and robust grid generation methodologies is presented. CAGI is being developed in a modular fashion and will offer fast, efficient and economical response to geometry/grid preparation, allowing the ability to upgrade basic geometry in a step-by-step fashion interactively and under permanent visual control along with minimizing the differences between the actual hardware surface descriptions and corresponding numerical analog. The computer code GENIE is used as a basis. The Non-Uniform Rational B-Splines (NURBS) representation of sculptured surfaces is utilized for surface grid redistribution. The computer aided analysis system, PATRAN, is adapted as a CAD/CAM system. The progress realized in NURBS surface grid generation, the development of IGES transformer, and geometry adaption using PATRAN will be presented along with their applicability to grid generation associated with rocket propulsion applications.

Soni, Bharat K.↗

NASA NTRS1983

Experimental philosophy leading to a small scale digital data base of the conterminous United States for designing experiments with remotely sensed data

Research using satellite remotely sensed data, even within any single scientific discipline, often lacked a unifying principle or strategy with which to plan or integrate studies conducted over an area so large that exhaustive examination is infeasible, e.g., the U.S.A. However, such a series of studies would seem to be at the heart of what makes satellite remote sensing unique, that is the ability to select for study from among remotely sensed data sets distributed widely over the U.S., over time, where the resources do not exist to examine all of them. Using this philosophical underpinning and the concept of a unifying principle, an operational procedure for developing a sampling strategy and formal testable hypotheses was constructed. The procedure is applicable across disciplines, when the investigator restates the research question in symbolic form, i.e., quantifies it. The procedure is set within the statistical framework of general linear models. The dependent variable is any arbitrary function of remotely sensed data and the independent variables are values or levels of factors which represent regional climatic conditions and/or properties of the Earth's surface. These factors are operationally defined as maps from the U.S. National Atlas (U.S.G.S., 1970). Eighty-five maps from the National Atlas, representing climatic and surface attributes, were automated by point counting at an effective resolution of one observation every 17.6 km (11 miles) yielding 22,505 observations per map. The maps were registered to one another in a two step procedure producing a coarse, then fine scale registration. After registration, the maps were iteratively checked for errors using manual and automated procedures. The error free maps were annotated with identification and legend information and then stored as card images, one map to a file. A sampling design will be accomplished through a regionalization analysis of the National Atlas data base (presently being conducted). From this analysis a map of homogeneous regions of the U.S.A. will be created and samples (LANDSAT scenes) assigned by region.

Labovitz, M. L.↗

NASA NTRS2017

Electronics and Software Engineer for Robotics Project Intern

I was assigned to mentor high school students for the 2017 First Robotics Competition. Using a team based approach, I worked with the students to program the robot and applied my electrical background to build the robot from start to finish. I worked with students who had an interest in electrical engineering to teach them about voltage, current, pulse width modulation, solenoids, electromagnets, relays, DC motors, DC motor controllers, crimping and soldering electrical components, Java programming, and robotic simulation. For the simulation, we worked together to generate graphics files, write simulator description format code, operate Linux, and operate SOLIDWORKS. Upon completion of the FRC season, I transitioned over to providing full time support for the LCS hardware team. During this phase of my internship I helped my co-intern write test steps for two networking hardware DVTs , as well as run cables and update cable running lists.

Teijeiro, Antonio↗

DOE OSTI2026

Fungal mat growth and leaf colonization at the TRACE warming experiment, Mar - Aug 2024, Luquillo, Puerto Rico

This data package contains processed measurements on the growth of litter mat-forming fungi and the time to leaf colonization at the Tropical Responses to Altered Climate Experiment (TRACE). Located near the Sabana Field Research Station in Luquillo, Puerto Rico, the TRACE site is located in a mature, closed-canopy tropical rainforest within the Luquillo Experimental Forest (LEF). These data quantify fungal mat growth and the time to leaf colonization of fungi species Gymnopus johnstonii and Marasmius crinis-equi. The experiment was conducted in ambient (control) and experimentally warmed plots (4°C above ambient) during spring and summer periods to assess how litter mat-forming fungi respond to a range of environmental conditions of tropical wet forests. The data files include tables of relative fungal mat growth rates, time to leaf colonization, averages of soil temperature (°C), and number of dry days before leaf attachment. The data are stored in comma-separated values (CSV) format and viewable with any text editor, spreadsheet, or statistical software (e.g., R, Python, Excel). Associated metadata describe plot identifiers, measurement descriptions, and processing steps.

Agaric fungi↗

NASA NTRS1963

ADVANCED VALVE TECHNOLOGY FOR SPACECRAFT ENGINES FINAL REPORT

This final report describes the work that was done to determine the state-of-the-art of valves required for space exploration vehicles and the steps that were taken to advance the technology. Interviews were held with personnel of major prime manufacturers to determine current problems and current and future requirements. Manufacturers were surveyed by mail to determine what equipment is presently being produced. An extensive search of patent office files was made to determine if any novel valve concepts not already applied to aerospace valves might exist. A literature search was conducted to provide the necessary technical information that was required for the program. Several extensive studies were made to determine the effects on materials resulting from use in space applications, and an investigation of the basic phenomena of valve seat wear was initiated. With the information developed in the surveys and studies, the significant problems associated with valves were identified and are described under "Discussion of Problems. " A novel valve concept was developed and a prototype valve was built and successfully tested. A seal compound of Teflon and stainless steel was developed which possesses superior cold flow characteristics while retaining the desirable properties of the basic Teflon material.

Spacecraft propulsion↗

NASA NTRS1993

Publication of science data on CD-ROM: A guide and example

CD-ROM (Compact Disk-Read Only Memory) is becoming the standard media not only in audio recording, but also in the publication of data and information accessible on many computer platforms. Little has been written about the complicated process involved in creating easy-to-use, high quality, and useful CD-ROM's containing scientific data. This document is a manual designed to aid those who are responsible for the publication of scientific data on CD-ROM. All aspects and steps of the procedure are covered, from feasibility assessment through disk design, data preparation, disc mastering, and CD-ROM distribution. General advice and actual examples are based on lessons learned from the publication of scientific data for an interdisciplinary field experiment. Appendices include actual files from a CD-ROM, a purchase request for CD-ROM mastering services, and the disk art for the first disk published for the project.

Angelici, Gary↗

NASA NTRS2000

Purification of Carbon Nanotubes: Alternative Methods

Traditional carbon nanotube purification process involves nitric acid refluxing and cross flow filtration using surfactant TritonX. This is believed to result in damage to nanotubes and surfactant residue on nanotube surface. Alternative purification procedures involving solvent extraction, thermal zone refining and nitric acid refiuxing are used in the current study. The effect of duration and type of solvent to dissolve impurities including fullerenes and P ACs (polyaromatic compounds) are monitored by nuclear magnetic reasonance, high performance liquid chromatography, and thermogravimetric analysis. Thermal zone refining yielded sample areas rich in nanotubes as seen by scanning electric microscopy. Refluxing in boiling nitric acid seem to improve the nanotube content. Different procedural steps are needed to purify samples produced by laser process compared to arc process. These alternative methods of nanotube purification will be presented along with results from supporting analytical techniques.

Files, Bradley↗

DOE OSTI2025

Implementation of the D1S Methodology for Shutdown Dose Rate Calculations in the OpenMC Monte Carlo Particle Transport Code

We present an implementation of the direct one-step (D1S) methodology for shutdown dose rate (SDR) calculations in the OpenMC Monte Carlo particle transport code. In addition to being the first fully open-source D1S implementation, it is also the first to require no ad hoc source code or nuclear data library modifications. The code can seamlessly switch between production of prompt and decay photons based on a user input parameter, and the decay data needed for decay photon generation are made available through a depletion chain file, which is already used for OpenMC’s built-in depletion/activation solver. A set of Python functions significantly eases the burden of computing and applying time correction factors needed to properly account for the time dependence of radionuclide activity. To assess the accuracy of the D1S implementation, SDR calculations have been carried out for three problems: a prism of iron irradiated by 14-MeV neutrons, the ITER port plug computational benchmark, and the Frascati Neutron Generator (FNG) ITER dose rate benchmark problem from the Shielding INtegral Benchmark Archive and Database (SINBAD). For each of these problems, comparisons were made to calculations using the rigorous two-step (R2S) method. The results on the iron prism problem illustrate how the D1S method achieves superior spatial resolution compared to the R2S method without the need for spatial discretization of the activation regions. The D1S and R2S results for the ITER port plug benchmark agree well with previously reported results in the literature. While the D1S results are 10% to 15% lower than the R2S results, this may be due to stochastic uncertainty and/or spatial discretization in the R2S calculations. On the FNG dose rate benchmark problem, the D1S method produces dose rate estimates that are within 4% of the dose rates predicted using a cell-based R2S workflow. The D1S estimates of the SDR are also in reasonable agreement with the experimental measurements and show the same basic trends that have been observed in previous works. A qualitative analysis of the execution time and uncertainty for the R2S and D1S workflows suggests that the D1S method would attain a higher figure of merit.

D1S method↗

DOE OSTI2025

El Agente: An autonomous agent for quantum chemistry

Computational chemistry tools are widely used to study the behavior of chemical phenomena. Yet, the complexity of these tools can make them inaccessible to non-specialists and challenging even for experts. In this work, we introduce El Agente Q, an LLM-based multi-agent system that dynamically generates and executes quantum chemistry workflows from natural language user prompts. The system is built on a novel cognitive architecture featuring a hierarchical memory framework that enables flexible task decomposition, adaptive tool selection, post-analysis, and autonomous file handling and submission. El Agente Q is benchmarked on six university-level course exercises and two case studies, demonstrating robust problem-solving performance (averaging >87% task success) and adaptive error handling through in situ debugging. It also supports longer-term, multi-step task execution for more complex workflows, while maintaining transparency through detailed action trace logs. Together, these capabilities lay the foundation for increasingly autonomous and accessible quantum chemistry.

agentic systems↗

NASA NTRS2012

Personal Computer Transport Analysis Program

The Personal Computer Transport Analysis Program (PCTAP) is C++ software used for analysis of thermal fluid systems. The program predicts thermal fluid system and component transients. The output consists of temperatures, flow rates, pressures, delta pressures, tank quantities, and gas quantities in the air, along with air scrubbing component performance. PCTAP s solution process assumes that the tubes in the system are well insulated so that only the heat transfer between fluid and tube wall and between adjacent tubes is modeled. The system described in the model file is broken down into its individual components; i.e., tubes, cold plates, heat exchangers, etc. A solution vector is built from the components and a flow is then simulated with fluid being transferred from one component to the next. The solution vector of components in the model file is built at the initiation of the run. This solution vector is simply a list of components in the order of their inlet dependency on other components. The component parameters are updated in the order in which they appear in the list at every time step. Once the solution vectors have been determined, PCTAP cycles through the components in the solution vector, executing their outlet function for each time-step increment.

DiStefano, Frank, III↗

NASA NTRSDate not supplied

GeneLab: The NASA Systems Biology Platform for Space Omics Repository, Analysis and Visualization

The NASA GeneLab project capitalizes on multi-omic technologies to maximize the return on spaceflight experiments. To do this, GeneLab maintains a publicly accessible database (GLDS) that houses spaceflight and spaceflight relevant multi-omics dataand collaborates with NASA principal investigators and projects to generate additional omics data. GeneLab houses more than 220 transcriptomic, proteomic, metabolomic and epigenomic datasets from plant, animal and microbial experiments, with a growing number of these having been produced by the GeneLab sample processing lab. The GLDS contains rich metadata about each experiment and has recently integrated radiation dosimetery data from experiments flown on the Space Shuttle. GeneLab has also recently implemented an effort to present processed data in the GLDS in addition to the raw omics data. The processed data will enable interpretationof the data by a larger group of students, scientists and the general public. Standard pipelines for the transformation of raw data into visualizations were developed by four GeneLab Analysis Working Groups (animals, plants, microbes, multi-omics) comprised of over 120 scientists from NASA, industry, and academia. To explore the data, the GLDS provides users various tools for data analysis, collaborative workspace for file storage and sharing, and a visualization portal. The analysis platform built using the Galaxy toolshed provides access to a broad variety of users including those with limited bioinformatics experience and students to learn how to analyze spaceflight omics data. The visualization portal takes GeneLab one step closer to data democratization by removing all bioinformatics requisites to interpret transcriptomics data hosted in the repository. Discoveries made using GeneLabhave begunand will continue to deepen our understanding of biology, advance the field of genomics, and help to discover cures for diseases, create better diagnostic tools, and ultimately allow astronauts to better withstand the rigors of long-duration spaceflight.

Samrawit Getachew Gebre↗

NASA NTRSDate not supplied

GeneLab: The NASA Systems Biology Platform for Space Omics Repository, Analysis and Visualization

The NASA GeneLab project capitalizes on multi-omic technologies to maximize the return on spaceflight experiments. To do this, GeneLab maintains a publicly accessible database (GLDS) that houses spaceflight and spaceflight relevant multi-omics data, and collaborates with NASA principal investigators and projects to generate additional omics data. GeneLab houses more than 220 transcriptomic, proteomic, metabolomic and epigenomic datasets from plant, animal and microbial experiments, with a growing number of these having been produced by the GeneLab sample processing lab. The GLDS contains rich metadata about each experiment and has recently integrated radiation dosimetery data from experiments flown on the Space Shuttle. GeneLab has also recently implemented an effort to present processed data in the GLDS in addition to the raw omics data. The processed data will enable interpretation of the data by a larger group of students, scientists and the general public. Standard pipelines for the transformation of raw data into visualizations were developed by four GeneLab Analysis Working Groups (animals, plants, microbes, multi-omics) comprised of over 120 scientists from NASA, industry, and academia. To explore the data, the GLDS provides users various tools for data analysis, collaborative workspace for file storage and sharing, and a visualization portal. The analysis platform built using the Galaxy toolshed provides access to a broad variety of users including those with limited bioinformatics experience and students to learn how to analyze spaceflight omics data. The visualization portal takes GeneLab one step closer to data democratization by removing all bioinformatics requisites to interpret transcriptomics data hosted in the repository. Discoveries made using GeneLab have begun and will continue to deepen our understanding of biology, advance the field of genomics, and help to discover cures for diseases, create better diagnostic tools, and ultimately allow astronauts to better withstand the rigors of long-duration spaceflight.

Samrawit Gebre↗

NASA NTRSDate not supplied

WEBINAR, May 6: New Discoveries Using GeneLab

The NASA GeneLab project capitalizes on multi-omic technologies to maximize the return on spaceflight experiments. To do this, GeneLab maintains a publicly accessible database (GLDS) that houses spaceflight and spaceflight relevant multi-omics data and collaborates with NASA principal investigators and projects to generate additional omics data. GeneLab houses more than 220 transcriptomic, proteomic, metabolomic and epigenomic datasets from plant, animal and microbial experiments, with a growing number of these having been produced by the GeneLab sample processing lab. The GLDS contains rich metadata about each experiment and has recently integrated radiation dosimetry data from experiments flown on the Space Shuttle. GeneLab has also recently implemented an effort to present processed data in the GLDS in addition to the raw omics data. The processed data will enable interpretation of the data by a larger group of students, scientists and the general public. Standard pipelines for the transformation of raw data into visualizations were developed by four GeneLab Analysis Working Groups (animals, plants, microbes, multi-omics) comprised of over 120 scientists from NASA, industry, and academia. To explore the data, the GLDS provides users various tools for data analysis, collaborative workspace for file storage and sharing, and a visualization portal. The analysis platform built using the Galaxy toolshed provides access to a broad variety of users including those with limited bioinformatics experience and students to learn how to analyze spaceflight omics data. The visualization portal takes GeneLab one step closer to data democratization by removing all bioinformatics requisites to interpret transcriptomics data hosted in the repository. Discoveries made using GeneLab have begun and will continue to deepen our understanding of biology, advance the field of genomics, and help to discover cures for diseases, create better diagnostic tools, and ultimately allow astronauts to better withstand the rigors of long-duration spaceflight.

Sylvain V. Costes↗

NASA NTRSDate not supplied

NASA GeneLab: Open Science for Life in Space

The NASA GeneLab project capitalizes on multi-omic technologies to maximize the return on spaceflight experiments. To do this, GeneLab maintains a publicly accessible database (GLDS) that houses spaceflight and spaceflight relevant multi-omics data and collaborates with NASA principal investigators and projects to generate additional omics data. GeneLab houses more than 350 transcriptomic, proteomic, metabolomic and epigenomic datasets from plant, animal and microbial experiments, with a growing number of these having been produced by the GeneLab Sequencing Lab. The GLDS contains rich metadata about each experiment and has integrated radiation dosimetry data from experiments flown on the Space Shuttle, International Space Station, and Free Flying spacecrafts. With the increasing amount and complexity of omics data being generated, GeneLab utilizes community-defined, common models for metadata and terminology so that omics data and results are discoverable and reliably reproducible. GeneLab uses the ISA-Tab specification and semantic model for organizing and representing omics metadata. In addition to metadata standards, data files must be open-source file or common exchange formats to ensure accessibility and usability by all users. To ease data ingestion and transfer, the web-based submission tool allows PIs a user-friendly user interface to curate, organize, and publish their space relevant omics data. In the more recent years, data curation and submission portal has incorporated the FAIR principles making data findable, accessible, interoperable, and reusable. To increase reusability of data, GeneLab has implemented an effort to present processed data in the GLDS in addition to the raw omics data. The processed data will enable interpretation of the data by a larger group of students, scientists and the general public. Standard pipelines for the transformation of raw data into visualizations were developed by four GeneLab Analysis Working Groups (animals, plants, microbes, multi-omics) comprised of over 200 scientists from NASA, industry, and academia. To explore the data, the GLDS provides users various tools for data analysis, collaborative workspace for file storage and sharing, and a visualization portal. The analysis platform built using the Galaxy toolshed provides access to a broad variety of users including those with limited bioinformatics experience and students to learn how to analyze spaceflight omics data. The visualization portal takes GeneLab one step closer to data democratization by removing all bioinformatics requisites to interpret transcriptomics data hosted in the repository. To train the next generation of scientists, NASA offers training programs such as GeneLab 4 High School (GL4HS) and GeneLab 4 Universities. NLM Curation at a Scale Workshop 2022 | NASA GeneLab (GL4U) to teach students bioinformatics and computational biology methods to analyze omics data. Discoveries made using GeneLab have begun and will continue to deepen our understanding of biology, advance the field of genomics, and help to discover cures for diseases, create better diagnostic tools, and ultimately allow astronauts to better withstand the rigors of long-duration spaceflight.

GeneLab↗

NASA NTRS2006

New Challenges in Model Checking

In the last 25 years, the notion of performing software verification with logic model checking techniques has evolved from intellectual curiosity to accepted technology with significant potential for broad practical application. In this paper we look back at the main steps in this evolution and illustrate how the challenges have changed over the years, as we sharpened our theories and tools. Next we discuss a typical challenge in software verification that we face today - and that perhaps we can look back on in another 25 years as having inspired the next logical step towards a broader integration of model checking into the software development process.

software verification↗

DOE OSTI2024

Machine Learning Automation Pipeline

Machine Learning Automation Pipeline (MLAP) is a package to perform machine learning (ML) analysis in a step by step manner, starting with data extraction until analysis and prediction. The scripts provide the users option to chose an action such as "Extract", "Prep", and "Train" and numerous cases can be launched with just a single command. The inputs for each case are provided using a JSON file. The simulation results of several cases can be assessed using an automated process and analyzed for various metrics pertinent to ML analysis.

Jha, Pankaj↗