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NASA NTRS2010

Kepler Mission's Focal Plane Characterization Models Implementation

The Kepler Mission photometer is an unusually complex array of CCDs. A large number of time-varying instrumental and systemic effects must be modeled and removed from the Kepler pixel data to produce light curves of sufficiently high quality for the mission to be successful in its planet-finding objective. After the launch of the spacecraft, many of these effects are difficult to remeasure frequently, and various interpolations over a small number of sample measurements must be used to determine the correct value of a given effect at different points in time. A library of software modules, called Focal Plane Characterization (FC) Models, is the element of the Kepler Science Data Pipeline (hereafter "pipeline") that handles this. FC, or products generated by FC, are used by nearly every element of the SOC processing chain. FC includes Java components: database persistence classes, operations classes, model classes, and data importers; and MATLAB code: model classes, interpolation methods, and wrapper functions. These classes, their interactions, and the database tables they represent, are discussed. This paper describes how these data and the FC software work together to provide the pipeline with the correct values to remove non-photometric effects caused by the photometer and its electronics from the Kepler light curves. The interpolation mathematics is reviewed, as well as the special case of the sky-to-pixel,pixel-to-sky coordinate transformation code, which incorporates a compound model that is unique in the SOC software.

mission↗

NASA NTRSDate not supplied

Development and Demonstration of a Digital NDE Pipeline for Streamlined Analysis of Ultrasonic Data

Currently when nondestructive evaluation (NDE) is performed on composite structures, the results, although recorded digitally are often manually interpreted and indicated (drawn) on the part being inspected by hand. Following this, a determination must be made on how to disposition that part. This decision could be based on engineering guidelines and best practices, rule-of-thumb, expert opinion or finite-element analysis of the part with some approximate representation of the damage. In order to streamline this process for ultrasonic inspection an effort was undertaken as part of NASA Advanced Composites Project to develop the Digital NDE Pipeline. The Digital NDE Pipeline is an integrated tool suite and associated framework that streamlines the inspection and defect disposition process through model-assisted inspection optimization, automated defect analysis of NDE data, and mapping of NDE data into finite element analysis software. This paper will provide an overview of the Digital NDE Pipeline and provide details of the individual tools developed along with the results of applying these tools to a demonstration test case.

Composites↗

NASA NTRSDate not supplied

Optimizing a Small RNAseq Analysis Pipeline for NASA GeneLab Using Open-Source Tools and Libraries

Small RNA sequencing (small RNAseq) is a powerful tool for studying the regulation of gene expression in various organisms. Small RNAseq has been leveraged in space biology research to study how expression of small RNAs, e.g. micro RNAs (miRNAs), small interfering RNAs (siRNAs), and piwi-interacting RNAs (piRNAs), change upon exposure to the space environment. NASA GeneLab currently hosts small RNAseq raw data derived from space-relevant experiments on the Open Science Data Repository (OSDR). To maximize the accessibility of these data to the scientific community, in addition to hosting raw data, which is only interpretable by bioinformaticians, GeneLab plans to process all small RNAseq datasets and make those processed data available to the scientific community via the OSDR. In this study, we present the development of the GeneLab standardized pipeline for processing small RNAseq datasets. Using human, plant, and synthetic small RNAseq datasets, we interrogate various open-source software and publicly available databases to evaluate their accuracy and reproducibility in each step of the pipeline. For quality control and adapter detection and trimming, we evaluated TrimGalore!, FASTX, SeqKit, and DNApi methods to optimize alignment to reference genomes. We compared BWA, Bowtie, and Bowtie2 to determine the optimal alignment tool. For each alignment tool we also assessed various reference databases, including Ensembl reference genomes and different types of small RNA reference databases, including genome, hairpin, and miRNA references from the miRbase and MirGeneDB databases. To quantify the aligned data, we compared SAMtools, HTSeq, and RSEM for counting alignment events from each alignment tool used. Finally, we evaluated various tools, including DESeq2 and EdgeR, for data normalization and subsequent differential expression analysis. We will present the results from our comparative analyses for each pipeline step and propose a consensus pipeline for processing small RNAseq data derived from various organisms exposed to the space environment.

SmallRNAseq, NASA GeneLab, quality control, adapte↗

DOE OSTI2024

The Phenix‐AlphaFold webservice: Enabling AlphaFold predictions for use in Phenix

Abstract Advances in machine learning have enabled sufficiently accurate predictions of protein structure to be used in macromolecular structure determination with crystallography and cryo‐electron microscopy data. The Phenix software suite has AlphaFold predictions integrated into an automated pipeline that can start with an amino acid sequence and data, and automatically perform model‐building and refinement to return a protein model fitted into the data. Due to the steep technical requirements of running AlphaFold efficiently, we have implemented a Phenix‐AlphaFold webservice that enables all Phenix users to run AlphaFold predictions remotely from the Phenix GUI starting with the official 1.21 release. This webservice will be improved based on how it is used by the research community and the future research directions for Phenix.

Poon, Billy K.↗

NASA NTRS1989

Chemical calculations on Cray computers

The influence of recent developments in supercomputing on computational chemistry is discussed with particular reference to Cray computers and their pipelined vector/limited parallel architectures. After reviewing Cray hardware and software the performance of different elementary program structures are examined, and effective methods for improving program performance are outlined. The computational strategies appropriate for obtaining optimum performance in applications to quantum chemistry and dynamics are discussed. Finally, some discussion is given of new developments and future hardware and software improvements.

Taylor, Peter R.↗

NASA NTRS1989

Chemical calculations on Cray computers

Taylor, Peter R.↗

NASA NTRS1997

Calibrating the WFPC2 astrometry for MDS

The Hubble Space Telescope (HST) Medium Deep Survey has optimized an automated procedure to associate and stack WFPC2 data. The coordinates listed in HST WFPC2 image and/or jitter file headers are often found to be insufficient to stack images for cosmic ray removal. We discuss results from software developed for the HST Medium Deep Survey (MDS) pipeline to evaluate these shifts by cross-correlation of the images. We will also discuss the distortion of the pre-cool-down WFPC2 field and attempts to derive absolute coordinates for MDS WFPC2 observations using the USNO-Al.0 half billion object catalog.

Ratnatunga, Kavan U.↗

DOE OSTI2025

MPACT Safeguards Modeling: FY25 Update

Sandia National Laboratories develops and maintains several open-source software packages to support material accountancy analyses. This includes the Material Accountancy Performance Indicator Toolkit (MAPIT), the Fissile Facility Flow Modeler (F3M) and the Separation and Safeguards Performance Model Library (SSPM-L). MAPIT is responsible for performing statistical safeguards analyses on bulk and itemized data from nuclear fuel cycle facilities and can operate on real or synthetic data. MAPIT is the only open-source software for such analyses. F3M is a library of modules, built in MATLAB Simulink, that contain pre made blocks to represent different generic fuel cycle processes. These blocks can be used together in a modular fashion to represent and simulate nuclear fuel cycle processes with the goal of improving facility-level accountancy during the design phase. F3M is also an open-source library. Finally, the SSPM-L library is a series of completed models built from F3M. The library includes facility models such as a generic PUREX facility and a fuel fabrication facility. The SSPM-L library is not open source, but is available to collaborators with a relevant use case. These tools include modeling and simulation pipelines to simulate nuclear fuel cycle facilities and the underlying software needed to simulate measurement uncertainty and perform statistical analyses. Together, these tools can perform end-to-end nuclear material accountancy analyses. This report documents the various improvements made to these tools in FY25. Specifically, we added new statistical test, new statistical modeling capabilities, new fuel cycle facility models, and launched a new open-source model component library.

97 MATHEMATICS AND COMPUTING↗

NASA NTRSDate not supplied

SatCORPS Global Cloud Composite (GCC): the Design and Delivery of A High Quality, High Resolution, Global Cloud Product Available in Near-Real Time

The NASA Satellite ClOud and Radiation Property retrieval System (SatCORPS) supports the development of an analysis ready and cloud-optimized data transformation pipeline and geospatial service enablement of a global cloud composite (GCC) product derived from global geostationary satellite imagery. This geospatial service will be available at high temporal and spatial resolution via the SatCORPS web mapping application for visualization and analysis as well as direct ingestion to common geospatial software and custom programming. The resulting global cloud composite products from the processing pipeline can then be geospatially-service enabled as ArcGIS Image Services and Open Geospatial Consortium (OGC) Web Mapping/Coverage Services for visualization and analysis via a web mapping application and common geospatial software. Near real time global observations are created through the composition of five geostationary satellites that provides modelling and forecasting communities with the capability to provide high quality and timely information to start the projection process. The Global Cloud Composite product combines information from geostationary satellites, GOES-16, GOES-17, Himawari-8, Meteosat-11 and Meteosat-9 to create a single global composite netcdf file and images using the different products within the netcdf file. The SatCORPS team, though our Global Cloud Composite (GCC) product and web-based visualization tools including Geographical Information System (GIS) services provide near real time global cloud product information to both automated processes and traditional web users that is timely and high quality derived from geostationary satellites. The Global Cloud Composite product takes advantage of the scalable processing resources provided by the AWS batch service to provide new composites every thirty minutes. Because information from each of the low earth orbiting satellites is available on schedules tuned to the specific satellite, the processing algorithm temporally composites the final dataset as each satellite’s information becomes available. The SatCORPS team has leveraged our experience using Amazon Web Services (AWS) to build a low latency high availability tool that allows end users both human and automated to acquire high quality and high-resolution Geostationary Earth Orbiting (GEO) information at zero cost to the end user. This presentation will describe how we architected and implemented the service as well as lessons learned based on our experiences both developing and operating the system. The lessons learned include how we integrated multiple services including Amazon Batch, Amazon S3 and Amazon Lambda service to create a low cost but high-performance processing system that is capable of identifying and processing the most appropriate satellite overpass information into global cloud composites. We will also describe our web-based tools including our Geographic Information System that can be used for visualization and analysis. The products from the processing can be geospatially-service enabled as ArcGIS Image Services and Open Geospatial Consortium (OGC) Web Mapping/Coverage Services for visualization and analysis via a web mapping application and common geospatial software. The SatCORPS Global Composite Cloud product provides sophisticated global composited cloud research products with very low latency that we see that as filling a rapidly growing need in the research and modelling community with no up-front nor ongoing costs associated with downloading or using the information.

AWS AMCE SMCE GCC SATCORPS GLOBAL CLOUD COMPOSITE ↗

DOE OSTI2022

Applying the ATOM drug discovery platform to small-molecule antivirals (Annual Report)

The objective of this project is to advance our understanding of the ML approaches needed to find the most potent inhibitor through an AI guided search that simultaneously optimizes for limited off-target safety activity and desirable pharmacokinetics (PK) properties. The methods will be tested for inhibiting SARS-CoV-2 activity through inhibition of the main protease as a demonstration, but the methodology will be developed to apply to any biothreat target using a small-molecule protein binding-based intervention, with limited experimental data. Computational experiments are conducted using our ATOM generative molecular design (GMD) loop software, which is the implementation of our AI/ML drug design pipeline.

59 BASIC BIOLOGICAL SCIENCES↗

DOE OSTI2024

High resolution hydrologic routing with machine learning assisted waterbody classification

This software contains the code for a machine learning-based pipeline for creating persistent waterbody databases used in hydrologic routing. It consists of three components, 1) a PyTorch library (TorchWBType) for classifying/labeling arbitrary waterbodies into lakes and non-lakes, 2) a batch processing orchestrator (wbextractor) for delineating waterbodies from remote sensing imagery, and 3) graphing/analysis scripts for reproducing the plots in an associated journal article (LA-UR-24-22590).

Stachelek, Jemma↗

NASA NTRS2017

Kepler: A Search for Terrestrial Planets - SOC 9.3 DR25 Pipeline Parameter Configuration Reports

This document describes the manner in which the pipeline and algorithm parameters for the Kepler Science Operations Center (SOC) science data processing pipeline were managed. This document is intended for scientists and software developers who wish to better understand the software design for the final Kepler codebase (SOC 9.3) and the effect of the software parameters on the Data Release (DR) 25 archival products.

exoplanet↗

NASA NTRS2015

Spinoff 2015

Topics covered include: 3D Endoscope to Boost Safety, Cut Cost of Surgery; Audio App Brings a Better Night's Sleep Liquid Cooling Technology Increases Exercise Efficiency; Algae-Derived Dietary Ingredients Nourish Animals; Space Grant Research Launches Rehabilitation Chair; Vision Trainer Teaches Focusing Techniques at Home; Aircraft Geared Architecture Reduces Fuel Cost and Noise; Ubiquitous Supercritical Wing Design Cuts Billions in Fuel Costs; Flight Controller Software Protects Lightweight Flexible Aircraft; Cabin Pressure Monitors Notify Pilots to Save Lives; Ionospheric Mapping Software Ensures Accuracy of Pilots' GPS; Water Mapping Technology Rebuilds Lives in Arid Regions; Shock Absorbers Save Structures and Lives during Earthquakes; Software Facilitates Sharing of Water Quality Data Worldwide; Underwater Adhesives Retrofit Pipelines with Advanced Sensors; Laser Imaging Video Camera Sees through Fire, Fog, Smoke; 3D Lasers Increase Efficiency, Safety of Moving Machines; Air Revitalization System Enables Excursions to the Stratosphere; Magnetic Fluids Deliver Better Speaker Sound Quality; Bioreactor Yields Extracts for Skin Cream; Private Astronaut Training Prepares Commercial Crews of Tomorrow; Activity Monitors Help Users Get Optimum Sun Exposure; LEDs Illuminate Bulbs for Better Sleep, Wake Cycles; Charged Particles Kill Pathogens and Round Up Dust; Balance Devices Train Golfers for a Consistent Swing; Landsat Imagery Enables Global Studies of Surface Trends; Ruggedized Spectrometers Are Built for Tough Jobs; Gas Conversion Systems Reclaim Fuel for Industry; Remote Sensing Technologies Mitigate Drought; Satellite Data Inform Forecasts of Crop Growth; Probes Measure Gases for Environmental Research; Cloud Computing Technologies Facilitate Earth Research; Software Cuts Homebuilding Costs, Increases Energy Efficiency; Portable Planetariums Teach Science; Schedule Analysis Software Saves Time for Project Planners; Sound Modeling Simplifies Vehicle Noise Management; Custom 3D Printers Revolutionize Space Supply Chain; Improved Calibration Shows Images' True Colors; Micromachined Parts Advance Medicine, Astrophysics, and More; Metalworking Techniques Unlock a Unique Alloy; Low-Cost Sensors Deliver Nanometer-Accurate Measurements; Electrical Monitoring Devices Save on Time and Cost; Dry Lubricant Smooths the Way for Space Travel, Industry; and Compact Vapor Chamber Cools Critical Components.

Source record↗

NASA NTRS1981

Real time software tools and methodologies

Real time systems are characterized by high speed processing and throughput as well as asynchronous event processing requirements. These requirements give rise to particular implementations of parallel or pipeline multitasking structures, of intertask or interprocess communications mechanisms, and finally of message (buffer) routing or switching mechanisms. These mechanisms or structures, along with the data structue, describe the essential character of the system. These common structural elements and mechanisms are identified, their implementation in the form of routines, tasks or macros - in other words, tools are formalized. The tools developed support or make available the following: reentrant task creation, generalized message routing techniques, generalized task structures/task families, standardized intertask communications mechanisms, and pipeline and parallel processing architectures in a multitasking environment. Tools development raise some interesting prospects in the areas of software instrumentation and software portability. These issues are discussed following the description of the tools themselves.

Christofferson, M. J.↗

DOE OSTI2023

Building a Computational and Experimental Rapid Response Pipeline to Counter the Coronavirus Disease 2019 Outbreak and Emerging Biothreats

The COVID-19 pandemic underscored the promise of monoclonal antibody-based prophylactic and therapeutic drugs, especially where protective candidates can be rapidly identified or developed for emerging biothreats and escape variants. Current cutting-edge technologies for this purpose still rely on pathogen-exposed convalescent volunteers and a large screening effort to find a proverbial needle in a haystack. Computational design of protective antibodies based on pre-existing templates skips those requirements and allows for greater control over the breadth and target epitope, while also co-optimizing for potency and developability or other biophysical characteristics. We approached this problem by building and expanding an in vitro experimental rapid antibody production and characterization pipeline to support development of an autonomous, closed loop, active learning software system based on structural simulation and ground truth experimental data to design and evaluate antibody antigen interactions. Starting from early in the pandemic, we targeted SARS-CoV-2, the causative agent of COVID-19, by re-purposing neutralizing antibodies against SARS-CoV-1 that had been identified in the wake of that outbreak in the early 2000’s. We successfully re-targeted three different anti-SARS-CoV-1 antibodies to neutralize SARS-CoV-2 in vitro, where the antibodies were generated externally and tested through conventional binding and neutralization assays internally or with collaborators. As antibodies were identified from the blood of humans infected with SARS-CoV-2, we shifted to collaborate with academic partners to develop improved versions of their human-derived antibodies. This work reached its most important stage in rapid response to the emergence of the Omicron variant of concern (VOC) in late 2021. In a matter of weeks, enabled by on demand innovation to our screening pipeline, we computationally designed and experimentally characterized derivative antibodies of COV2-2130, one of two antibodies from Vanderbilt that form the basis of the AstraZeneca Evusheld prophylactic drug product. This drug product suffers a serious loss of efficacy against Omicron BA.1 and BA.1.1, the first Omicron strains. Due to tight integration of computational design and experimental evaluation, we were able to identify a pair of designs with potent neutralization of the main targets Omicron BA.1 and BA.1.1; but also the earlier Delta variant, and subsequent Omicron strains including BA.2, BA.4, BA.5, and BA.2.75, demonstrating that our multi-target design process can, by its nature, produce robust antibody designs that strictly improve over the parental antibody. These results, recognized by a 2022 Director’s Science and Technology award, have enabled the follow-on GUIDE program, to commence in FY23. While earlier design campaigns were substantially outsourced, we have engineered better and faster processes internally to better compliment, calibrate, and speed computational designs. As part of the follow-on GUIDE program, we will stand up a rapid and high-throughput antibody production and characterization facility staffed with the expertise and capabilities to foster our current collaboration across PLS and ENG as well as other partnerships toward computational design of biologics.

59 BASIC BIOLOGICAL SCIENCES↗

DOE OSTI2021

IGRINS RV: A Precision Radial Velocity Pipeline for IGRINS Using Modified Forward Modeling in the Near-infrared

Application of the radial velocity (RV) technique in the near-infrared is valuable because of the diminished impact of stellar activity at longer wavelengths, making it particularly advantageous for the study of late-type stars but also for solar-type objects. In this paper, we present the IGRINS RV open-source python pipeline for computing infrared RV measurements from reduced spectra taken with IGRINS, an R ≡ λ/Δλ ∼ 45,000 spectrograph with simultaneous coverage of the H band (1.49–1.80 μm) and K band (1.96–2.46 μm). Using a modified forward-modeling technique, we construct high-resolution telluric templates from A0 standard observations on a nightly basis to provide a source of common-path wavelength calibration while mitigating the need to mask or correct for telluric absorption. Telluric standard observations are also used to model the variations in instrumental resolution across the detector, including a yearlong period when the K band was defocused. Without any additional instrument hardware, such as a gas cell or laser frequency comb, we are able to achieve precisions of 26.8 m s{sup −1} in the K band and 31.1 m s{sup −1} in the H band for narrow-line hosts. These precisions are empirically determined by a monitoring campaign of two RV standard stars, as well as the successful retrieval of planet-induced RV signals for both HD 189733 and τ Boo A; furthermore, our results affirm the presence of the Rossiter–McLaughlin effect for HD 189733. The IGRINS RV pipeline extends another important science capability to IGRINS, with publicly available software designed for widespread use.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗

NASA NTRS1989

General-Purpose Electronic System Tests Aircraft

Versatile digital equipment supports research, development, and maintenance. Extended aircraft interrogation and display system is general-purpose assembly of digital electronic equipment on ground for testing of digital electronic systems on advanced aircraft. Many advanced features, including multiple 16-bit microprocessors, pipeline data-flow architecture, advanced operating system, and resident software-development tools. Basic collection of software includes program for handling many types of data and for displays in various formats. User easily extends basic software library. Hardware and software interfaces to subsystems provided by user designed for flexibility in configuration to meet user's requirements.

Glover, Richard D.↗

NASA NTRS2004

Scalable Multiprocessor for High-Speed Computing in Space

A report discusses the continuing development of a scalable multiprocessor computing system for hard real-time applications aboard a spacecraft. "Hard realtime applications" signifies applications, like real-time radar signal processing, in which the data to be processed are generated at "hundreds" of pulses per second, each pulse "requiring" millions of arithmetic operations. In these applications, the digital processors must be tightly integrated with analog instrumentation (e.g., radar equipment), and data input/output must be synchronized with analog instrumentation, controlled to within fractions of a microsecond. The scalable multiprocessor is a cluster of identical commercial-off-the-shelf generic DSP (digital-signal-processing) computers plus generic interface circuits, including analog-to-digital converters, all controlled by software. The processors are computers interconnected by high-speed serial links. Performance can be increased by adding hardware modules and correspondingly modifying the software. Work is distributed among the processors in a parallel or pipeline fashion by means of a flexible master/slave control and timing scheme. Each processor operates under its own local clock; synchronization is achieved by broadcasting master time signals to all the processors, which compute offsets between the master clock and their local clocks.

Lux, James↗