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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 OSTI2024

Discovering type I cis-AT polyketides through computational mass spectrometry and genome mining with Seq2PKS

Type 1 polyketides are a major class of natural products used as antiviral, antibiotic, antifungal, antiparasitic, immunosuppressive, and antitumor drugs. Analysis of public microbial genomes leads to the discovery of over sixty thousand type 1 polyketide gene clusters. However, the molecular products of only about a hundred of these clusters are characterized, leaving most metabolites unknown. Characterizing polyketides relies on bioactivity-guided purification, which is expensive and time-consuming. To address this, we present Seq2PKS, a machine learning algorithm that predicts chemical structures derived from Type 1 polyketide synthases. Seq2PKS predicts numerous putative structures for each gene cluster to enhance accuracy. The correct structure is identified using a variable mass spectral database search. Benchmarks show that Seq2PKS outperforms existing methods. Applying Seq2PKS to Actinobacteria datasets, we discover biosynthetic gene clusters for monazomycin, oasomycin A, and 2-aminobenzamide-actiphenol.

60 APPLIED LIFE SCIENCES↗
DOE OSTI2026

STM/S Grid LDOS Data and Analysis Code for Deciphering Majorana Zero Modes in Topological Superconductor

This dataset provides raw millikelvin scanning tunneling microscopy/spectroscopy (STM/S) grid spectroscopy data and Python analysis scripts supporting the manuscript “Deciphering Majorana Zero Modes in Topological Superconductor FeTe0.55Se0.45 with Machine-Learning-Assisted Spectral Deconvolution.” The dataset includes a raw grid spectroscopy file acquired on FeTe0.55Se0.45 at 40 mK under magnetic field, together with Python/Jupytext analysis scripts used for STM/S data processing, visualization, spectral deconvolution, Lorentzian peak fitting, feature extraction, machine-learning-assisted clustering, and figure generation. These files support the analysis of vortex-core local density of states and the identification of zero-bias-peak-related spectral components from complex in-gap states. The dataset is intended to provide a citable archival record of the data and analysis code associated with the published manuscript and to support transparency and reproducibility of the reported STM/S and machine-learning workflow.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2021

The Binary INformation from Open Clusters Using SEDs (BINOCS) Project: Reliable Photometric Mass Determinations of Binary Star Systems in Clusters

We introduce a new binary detection technique, Binary INformation from Open Clusters using SEDs (binocs), which we show is able to determine reliable stellar multiplicity and masses over a much larger mass range than current approaches. This new technique determines accurate component masses of binary and single systems of the open clusters’ main sequence by comparing observed magnitudes from multiple photometric filters to synthetic star spectral energy distributions (SEDs), allowing us to systematically probe the binary population for low-mass stars in clusters for eight well-studied open clusters. We provide new deep, infrared photometric catalogs (1.2–8.0 μm) for the key open clusters NGC 1960 (M36), NGC 2099 (M37), NGC 2420, and NGC 2682 (M67), using observations from NOAO/NEWFIRM and Spitzer/IRAC. Using these deep multiwavelength catalogs, the binocs method is applied to these clusters to determine accurate component masses for unresolved cluster binaries. We explore binary fractions as a function of cluster age, Galactic location, and metallicity.

47 OTHER INSTRUMENTATION↗
NASA NTRS1998

A Description of the Capabilities of AXAF

This talk will describe the Advanced X-ray Astrophysics Facility (AXAF) scientific capabilities, including mirror characteristics, focal plane instruments and gratings. AXAF has an unparalleled subarcsecond spatial resolution, coupled with medium to high spectral resolution, and it will return a totally new picture of the X-ray sky. For the first time we will be able to image in detail complex regions such as the centers of galaxies and globular clusters, and at the same time gather information on the spectral characteristics of the X-ray emission. We will be able to obtain high resolution grating spectra of bright stars and Active Galactic Nuclei (AGN). We will be able to take the deepest look ever possible into the X-ray sky and detect sources at cosmological distances.

Fabbiano, Giuseppina↗
DOE OSTI2023

Real-Space Infrared Spectroscopy of Ferroelectric Domain Walls in Multiferroic h -(Lu,Sc)FeO 3

Herein we employ synchrotron-based near-field infrared spectroscopy to image the phononic properties of ferroelectric domain walls in hexagonal ( h ) Lu 0.6 Sc 0.4 FeO 3 , and we compare our findings with a detailed symmetry analysis, lattice dynamics calculations, and prior models of domain-wall structure. Rather than metallic and atomically thin as observed in the rare-earth manganites, ferroelectric walls in h -Lu 0.6 Sc 0.4 FeO 3 are broad and semiconducting, a finding that we attribute to the presence of an A -site substitution-induced intermediate phase that reduces strain and renders the interior of the domain wall nonpolar. Mixed Lu/Sc occupation on the A site also provides compositional heterogeneity over micron-sized length scales, and we leverage the fact that Lu and Sc cluster in different ratios to demonstrate that the spectral characteristics at the wall are robust even in different compositional regimes. This work opens the door to broadband imaging of physical and chemical heterogeneity in ferroics and represents an important step toward revealing the rich properties of these flexible defect states.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2022

Simulations of x-ray absorption spectra for CO desorbing from Ru(0001) with transition-potential and time-dependent density functional theory approaches

The desorption of a carbon monoxide molecule from a Ru(0001) surface was studied by means of X-ray Absorption Spectra (XAS) computed with Transition Potential (TP-DFT) and Time Dependent (TD-DFT) DFT methods. By unraveling the evolution of the CO electronic structure upon desorption, we observed that at 2.3 Å from the surface, the CO molecule has already predominantly gas-phase character. While C 1s XAS is quite insensitive to changes in the C–O bond length, the O 1s excitation is very sensitive with the π* coming down in energy upon CO bond stretching, which competes with the increase in orbital energy due to the repulsive interaction with the metallic surface. We show in a systematic way that the TP-DFT method can describe the XAS rather well at the endpoints (chemisorbed and gas phase) but is affected by artificial charge transfer and/or incorrect spin treatment in the transition region in cases like CO, where there are low-lying π* orbitals and large exchange interactions between the core 1s and valence-acceptor π* orbitals. As an alternative, we demonstrate by comparing with experimental data that a linear response approach using TD-DFT employing common exchange-correlation functionals and finite-size clusters can yield a good description of the spectral evolution of the 1s → π* transition with correct spin and gas-to-chemisorbed chemical shifts in good agreement with experiment.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2022

Measuring Chemical Likeness of Stars with Relevant Scaled Component Analysis

Identification of chemically similar stars using elemental abundances is core to many pursuits within Galactic archeology. However, measuring the chemical likeness of stars using abundances directly is limited by systematic imprints of imperfect synthetic spectra in abundance derivation. We present a novel data-driven model that is capable of identifying chemically similar stars from spectra alone. We call this relevant scaled component analysis (RSCA). RSCA finds a mapping from stellar spectra to a representation that optimizes recovery of known open clusters. By design, RSCA amplifies factors of chemical abundance variation and minimizes those of nonchemical parameters, such as instrument systematics. The resultant representation of stellar spectra can therefore be used for precise measurements of chemical similarity between stars. We validate RSCA using 185 cluster stars in 22 open clusters in the Apache Point Observatory Galactic Evolution Experiment survey. We quantify our performance in measuring chemical similarity using a reference set of 151,145 field stars. We find that our representation identifies known stellar siblings more effectively than stellar-abundance measurements. Using RSCA, 1.8% of pairs of field stars are as similar as birth siblings, compared to 2.3% when using stellar-abundance labels. We find that almost all of the information within spectra leveraged by RSCA fits into a two-dimensional basis, which we link to [Fe/H] and α-element abundances. We conclude that chemical tagging of stars to their birth clusters remains prohibitive. However, using the spectra has noticeable gain, and our approach is poised to benefit from larger data sets and improved algorithm designs.

79 ASTRONOMY AND ASTROPHYSICS↗
NASA NTRS1976

An X-ray red-shift test for clusters of galaxies up to Z greater than or equal to 1

Correlated measurements of red-shifted iron line emission and apparent surface brightness are suggested for unambiguously defining intrinsic X-ray characteristics for clusters of galaxies up to z greater than or equal to 1. If some of the weak unidentified high galactic latitude X-ray sources are clusters at z approximately 1-3, then such correlated measurements should be feasible witin the complement of instruments aboard the HEAO-B orbiting X-ray telescope observatory. In addition, those clusters at z less than 1 would require spectral data from broader bandwidth experiments, such as the all-sky survey to be provided by the proportional counters aboard the first mission of the High Energy Astronomy Observatory (HEAO-A).

Boldt, E. A.↗
NASA NTRS1976

An X-ray redshift measure for clusters of galaxies up to z not less than 1

Correlated measurements of redshifted iron line emission and apparent surface brightness are suggested for unambiguously defining intrinsic X-ray characteristics for clusters of galaxies up to z not less than 1. If some of the weak unidentified high-galactic-latitude X-ray sources are clusters at z roughly equal to 1-3, then such correlated measurements should be feasible within the complement of instruments aboard the HEAO-B orbiting X-ray telescope observatory. In addition, those clusters at z less than 1 would require spectral data from broader bandwidth experiments, such as the all-sky survey to be provided by the proportional counters aboard the first mission of the High Energy Astronomy Observatory (HEAO-A).

Boldt, E.↗
NASA NTRS1977

LANDSAT image interpretation aids

In the Large Area Crop Inventory Experiment, image interpretation aids were produced to assist in selecting and/or identifying representative samples of signatures in a given LANDSAT scene. The three methods employed are based on clustering techniques, information extraction, and aggregation of like spectral information on a two dimensional spectral plot.

Abotteen, R. A.↗
NASA NTRS1977

Landsat image interpretation aids

In the Large Area Crop Inventory Experiment, image interpretation aids were produced to assist in selecting and/or identifying representative samples of signatures in a given Landsat scene. The three methods employed are based on clustering techniques, information extraction, and aggregation of like spectral information on a two-dimensional spectral plot.

Abotteen, R. A.↗
NASA NTRS1980

Evaluation of SLAR and thematic mapper MSS data for forest cover mapping using computer-aided analysis techniques

Several possibilities were considered for defining the data set in which the same test areas could be used for each of the four different spatial resolutions being evaluated. The LARSYS CLUSTER was used to sort the vectors into spectral classes to reduce the within-spectral class variability in an effort to develop training statistics. A data quality test was written to determine the basic signal to noise characteristics within the data set being used. Because preliminary analysis of the LANDSAT MSS data revealed the presence of high cirrus clouds, other data sets are being sought.

Hoffer, R. M.↗
NASA NTRS2006

UWB Tracking System Design for Lunar/Mars Exploration

This paper describes a design effort for a prototype ultra-wideband (UWB) tracking system that is currently under development at NASA Johnson Space Center (JSC). The system is being studied for use in tracking of lunar/Mars rovers during early exploration missions when satellite navigation systems are not available. The UWB technology is exploited to implement the tracking system due to its properties such as high data rate, fine time resolution, low power spectral density, and multipath immunity. A two-cluster prototype design using commercially available UWB products is proposed to implement the Angle Of Arrival (AOA) tracking methodology in this research effort. An AOA technique using the Time Difference Of Arrival (TDOA) information is utilized for location estimation in the prototype system, not only to exploit the precise time resolution possible with UWB signals, but also to eliminate the need for synchronization between the transmitter and the receiver. After the UWB radio at each cluster is used to obtain the TDOA estimates from the UWB signal sent from the target, the TDOA data is converted to AOA data to find the angle of arrival, assuming this is a far field application. Since the distance between two clusters is known, the target position is computed by a simple triangulation. Simulations show that the average tracking error at a range of 610 meters is 2.7595 meters, less than 0.5% of the tracking range. Outdoor tests to track the SCOUT vehicle (The Science Crew Operations and Utility Testbed) near the Meteor Crater, Flagstaff, Arizona were performed on September 12-13, 2005. The tracking performance was obtained with less than 1% tracking error at ranges up to 2000 feet. No RF interference with on-board GPS, video, voice and telemetry systems was detected. Outdoor tests demonstrated the UWB tracking capability.

Ni, Jianjun↗
DOE OSTI2020

Isolating the Contributions of Specific Network Sites to the Diffuse Vibrational Spectrum of Interfacial Water with Isotopomer-Selective Spectroscopy of Cold Clusters

Decoding the structural information contained in the interfacial vibrational spectrum of water requires understanding how the spectral signatures of individual water molecules respond to their local hydrogen bonding environments. In this study, we isolated the contributions for the five classes of sites that differ according to the number of donor (D) and acceptor (A) hydrogen bonds that characterize each site. These patterns were measured by exploiting the unique properties of the water cluster cage structures formed in the gas phase upon hydration of a series of cations M+·(H2O)n (M = Li, Na, Cs, NH4, CH3NH3, H3O, and n = 5, 20-22). This selection of ions was chosen to systematically express the A, AD, AAD, ADD, and AADD hydrogen bonding motifs. The spectral signatures of each site were measured using two-color, IR-IR isotopomer-selective photofragmentation vibrational spectroscopy of the cryogenically cooled, mass selected cluster ions in which a single intact H2O is introduced without isotopic scrambling, an important advantage afforded by the cluster regime. The resulting patterns provide an unprecedented picture of the intrinsic line shapes and spectral complexities associated with excitation of the individual OH groups, as well as the correlation between the frequencies of the two OH groups on the same water molecule, as a function of network site. The properties of the surrounding water network that govern this frequency map are evaluated by dissecting electronic structure calculations that explore how changes in the nearby network structures, both within and beyond the first hydration shell, affect the local frequency of an OH oscillator. The qualitative trends are recovered with a simple model that correlates the OH frequency with the network-modulated local electron density in the center of the OH bond.

Yang, Nan↗
NASA NTRS2016

Search for Gamma-Ray Emission from the Coma Cluster with Six Years of Fermi-LAT Data

We present results from gamma-ray observations of the Coma cluster incorporating six years of Fermi-LAT data and the newly released 'Pass 8' event-level analysis. Our analysis of the region reveals low-significance residual structures within the virial radius of the cluster that are too faint for a detailed investigation with the current data. Using a likelihood approach that is free of assumptions on the spectral shape we derive upper limits on the gamma-ray flux that is expected from energetic particle interactions in the cluster. We also consider a benchmark spatial and spectral template motivated by models in which the observed radio halo is mostly emission by secondary electrons. In this case, the median expected and observed upper limits for the flux above 100 MeV are 1.7 x 10(exp -9) ph cm(exp -2) s(exp -1) and 5.2 x 10(exp -9) ph cm(exp -2) s(exp -1) respectively (the latter corresponds to residual emission at the level of 1.8sigma). These bounds are comparable to or higher than predicted levels of hadronic gamma-ray emission in cosmic-ray (CR) models with or without reacceleration of secondary electrons, although direct comparisons are sensitive to assumptions regarding the origin and propagation mode of CRs and magnetic field properties. The minimal expected gamma-ray flux from radio and star-forming galaxies within the Coma cluster is roughly an order of magnitude below the median sensitivity of our analysis.

galaxies: clusters: individual (Coma) – gamma ra↗
NASA NTRS1978

Signature extraction of ocean pollutants by eigenvector transformation of remote spectra

Spectral signatures of suspended matter in the ocean are being extracted through characteristic vector analysis of remote ocean color data collected with MOCS (Multichannel Ocean Color Sensor). Spectral signatures appear to be obtainable through analyses of 'linear' clusters that appear on scatter diagrams associated with eigenvectors. Signatures associated with acid waste, sewage sludge, oil, and algae are presented. The application of vector analysis to two acid waste dumps overflown two years apart is examined in some detail. The relationships between eigenvectors and spectral signatures for these examples are analyzed. These cases demonstrate the value of characteristic vector analysis in remotely identifying pollutants in the ocean and in determining the consistency of their spectral signatures.

Grew, G. W.↗
NASA NTRS2000

The Heavy Element Abundance in Groups of Galaxies

Over the past few years we have analyzed a sample of clusters observed by the Advanced Spacecraft for Cosmology Astrophysics (ASCA) X-ray satellite. We performed spatially resolved X-ray spectroscopy of a sample of 18 relaxed clusters of galaxies with gas temperatures below 4 keV. The spectral analysis was done using ASCA/SIS (Solid state Imaging Spectrometer) data combined with imaging data from ROSAT/PSPC (German acronym for X-ray satellite/Position Sensitive Proportional Counter) and Einstein/IPC (Imaging Proportional Counter) observations. We derived temperature profiles using single-temperature fits for all of the clusters in the sample, and also corrected for the presence of cold gas in the center of so-called 'cooling flow' clusters. For all of the clusters in the sample we derived Si and Fe abundance profiles. For a few of the clusters we also were able to derive Ne and S abundance profiles. We compared the elemental abundances derived at similar overdensities in all of the clusters in the sample. We also compared element mass-to-light ratios for the entire sample. We concluded that the preferential accretion of low entropy, low abundance gas into the potentials of groups and cold clusters can explain most of the observed trends in metallicity. In addition, we discussed the importance of preheating of the intracluster medium by Type II supernovae on the cluster scaling relations.

David, Laurence↗
DOE OSTI2025

Solute clustering in polycrystals: Unveiling the interplay of grain boundary junction and long-range solute attraction effects

Spectral analysis of local atomic environments has become a powerful tool for studying solute atom segregation and interactions at grain boundaries in nanocrystalline alloys. When applied to individual grain boundaries, the spectral analysis has shown that solute-solute interaction can be either attractive or repulsive, with long-range relative attraction enhancing the likelihood for solute atoms to begin clustering. In this article, we combine this analysis with a new grain-boundary structure descriptor based on grain-boundary atom coordination, to investigate the impact of grain-boundary junctions on solute atom segregation in polycrystals. Specifically, we systematically characterize the tendency of solute clusters to begin forming at various types of ordinary grain boundaries, triple junctions, and high-order junctions in Ag polycrystals containing either Ni or Cu solute atoms. Our findings demonstrate that the formation of solute clusters at grain boundaries is primarily driven by long-range relative solute attraction, rather than short-range solute-solute interactions. Furthermore, this effect is most pronounced near grain-boundary junctions. Our study highlights the multiscale nature of solute segregation at crystalline interfaces and provides new insights into the complex phenomena governing heterogeneous solute segregation in grain-boundary networks.

Grain-boundary junction↗