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Search indexed NASA NTRS and DOE OSTI research on propulsion, heat transfer, battery materials and energy systems. Follow report and document links to the original sources.

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At least 271 records · Page 15
All sourcesNASA NTRSDOE OSTI
DOE OSTI2018

Computing environments for reproducibility: Capturing the “Whole Tale”

The act of sharing scientific knowledge is rapidly evolving away from traditional articles and presentations to the delivery of executable objects that integrate the data and computational details (e.g., scripts and workflows) upon which the findings rely. This envisioned coupling of data and process is essential to advancing science but faces technical and institutional barriers. The Whole Tale project aims to address these barriers by connecting computational, data-intensive research efforts with the larger research process transforming the knowledge discovery and dissemination process into one where data products are united with research articles to create "living publications" or tales. The Whole Tale focuses on the full spectrum of science, empowering users in the long tail of science, and power users with demands for access to big data and compute resources. We report here on the design, architecture, and implementation of the Whole Tale environment.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2023

nmrrr : A Reproducible Workflow for Binning and Visualizing NMR Spectra From Environmental Samples

Nuclear magnetic resonance (NMR) spectroscopy is a useful tool for detection and identification of molecular structural information, with increasing applications in environmental sciences. NMR instrument outputs are however heterogeneous and require extensive post-processing, creating barriers to their use and application by non-specialists. Here, we report on a new open-source R package, nmrrr, that processes and visualizes spectral data obtained from one-dimensional solution-state and solid-state NMR experiments; the package also performs relevant calculations commonly applied in natural organic matter communities, such as computing the relative abundance of various functional groups. We document the package's installation, dependencies, and functions; and provide a standard workflow for processing NMR data. This package is currently available on CRAN and GitHub, and community contributions are welcome.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2014

Applicability of Density Functional Theory in Reproducing Accurate Vibrational Spectra of Surface Bound Species

The structural equilibrium parameters, the adsorption energies, and the vibrational frequencies of the nitrogen molecule and the hydrogen atom adsorbed on the (111) surface of rhodium have been investigated using different generalized-gradient approximation (GGA), nonlocal correlation, meta-GGA, and hybrid functionals, namely, Perdew, Burke, and Ernzerhof (PBE), Revised-RPBE, vdW-DF, Tao, Perdew, Staroverov, and Scuseria functional (TPSS), and Heyd, Scuseria, and Ernzerhof (HSE06) functional in the plane wave formalism. Among the five tested functionals, nonlocal vdW-DF and meta-GGA TPSS functionals are most successful in describing energetics of dinitrogen physisorption to the Rh(111) surface, while the PBE functional provides the correct chemisorption energy for the hydrogen atom. It was also found that TPSS functional produces the best vibrational spectra of the nitrogen molecule and the hydrogen atom on rhodium within the harmonic formalism with the error of 22.62 and 21.1% for the NAN stretching and RhAH stretching frequency. Thus, TPSS functional was proposed as a method of choice for obtaining vibrational spectra of low weight adsorbates on metallic surfaces within the harmonic approximation. At the anharmonic level, by decoupling the RhAH and NAN stretching modes from the bulk phonons and by solving one- and two-dimensional Schr€odinger equation associated with the RhAH, RhAN, and NAN potential energy we calculated the anharmonic correction for NAN and RhAH stretching modes as 231 cm21 and 277 cm21 at PBE level. Anharmonic vibrational frequencies calculated with the use of the hybrid HSE06 function are in best agreement with available experiments.

Environmental Molecular Sciences Laboratory↗
DOE OSTI2018

Collaborative and Reproducible Research: Goals, Challenges, and Strategies

Combining imaging biomarkers with genomic and clinical phenotype data is the foundation of precision medicine research efforts. Yet, biomedical imaging research requires unique infrastructure compared with principally text-driven clinical electronic medical record (EMR) data. The issues are related to the binary nature of the file format and transport mechanism for medical images as well as the post-processing image segmentation and registration needed to combine anatomical and physiological imaging data sources. The SiiM Machine Learning Committee was formed to analyze the gaps and challenges surrounding research into machine learning in medical imaging and to find ways to mitigate these issues. At the 2017 annual meeting, a whiteboard session was held to rank the most pressing issues and develop strategies to meet them. The results, and further reflections, are summarized in this paper.

62 RADIOLOGY AND NUCLEAR MEDICINE↗
DOE OSTI2015

Soil incubations reproduce field methane dynamics in a subarctic wetland

A major challenge in peatland carbon cycle modeling is the estimation of subsurface methane (CH 4 ) and carbon dioxide (CO 2 ) production and consumption rates and pathways. The most common methods for modeling these processes are soil incubations and stable isotope modeling, both of which may involve departures from field conditions. To explore the impacts of these departures, we measured CH 4 /CO 2 concentration ratios and 13 C fractionation factors (α C , indicating CH 4 production pathways) in field pore water from a thawing subarctic peatland, and compared these values to those observed in incubations of corresponding peat samples. Incubation CH 4 /CO 2 production ratios were significantly and positively correlated with observed field CH 4 /CO 2 concentration ratios, though observed field ratios were ~20 % of those in incubations due to CH 4 ’s lower solubility in pore water. After correcting the field ratios for CH 4 loss with an isotope mass balance model, the incubation CH 4 /CO 2 ratios and α C were both significantly positively correlated with field ratios and α C (respectively), both with slopes indistinguishable from 1. Finally, although CH 4 /CO 2 ratios and α C were slightly higher in the incubations, these shifts were consistent along the thaw progression, indicating that ex situ incubations can replicate trends in in situ CH 4 production.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2017

Assessment of Reproducibility of Laser Electrospray Mass Spectrometry using Electrospray Deposition of Analyte

A nonresonant, femtosecond (fs) laser is employed to desorb samples of Victoria blue deposited on stainless steel or indium tin oxide (ITO) slides using either electrospray deposition (ESD) or dried droplet deposition. The use of ESD resulted in uniform films of Victoria blue whereas the dried droplet method resulted in the formation of a ring pattern of the dye. Laser electrospray mass spectrometry (LEMS) measurements of the ESD-prepared films on either substrate were similar and revealed lower average relative standard deviations for measurements within-film (20.9%) and between-films (8.7%) in comparison to dried droplet (75.5% and 40.2%, respectively). The mass spectral response for ESD samples on both substrates was linear (R{sup 2} > 0.99), enabling quantitative measurements over the selected range of 7.0 × 10{sup −11} to 2.8 × 10{sup −9} mol, as opposed to the dried droplet samples where quantitation was not possible (R{sup 2} = 0.56). The limit of detection was measured to be 210 fmol. .

46 INSTRUMENTATION RELATED TO NUCLEAR SCIENCE AND ↗