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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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NASA NTRS1989

Spectroscopic analysis of transition state energy levels - Bending-rotational spectrum and lifetime analysis of H3 quasibound states

Converged quantum mechanical calculations of scattering matrices and transition probabilities are reported for the reaction of H with H2 with total angular momentum 0, 1, and 4 as functions of total energy in the range 0.85-1.15 eV on an accurate potential energy surface. The resonance structure is illustrated with Argand diagrams. State-to-state reactive collision delay times and lifetimes are presented. For J = 0, 1, and 4, the lowest-energy H3 resonance is at total energies of 0.983, 0.985, and 1.01 eV, respectively, with lifetimes of about 16-17 fs. For J = 1 and 4 there is a higher-energy resonance at 1.10-1.11 eV. For J = 1 the lifetime is about 4 fs and for J = 4 it is about 1 fs.

Zhao, Meishan↗
DOE OSTI2026

MapsTorch : automatic differentiation for X-ray fluorescence data analysis

X-ray fluorescence (XRF) is a popular spectroscopy technique for elemental analysis. Spectrum fitting and parameter tuning are at the core of XRF analysis and are conventionally manually intensive, especially for synchrotron experiments involving large amounts of diverse samples. This work introduces the automatic differentiation (AD) technique to XRF and an open-source package called MapsTorch. By transforming an analytical model of the XRF spectrum into a differentiable computation graph with AD, MapsTorch enables robust optimization of parameters and elemental intensities. We evaluate MapsTorch by conducting computational experiments on a large number of historical synchrotron XRF datasets and compare its performance with the currently practiced fitting tool NLopt. The results show that MapsTorch consistently achieves high-quality fits and often leads to better fitting quality than NLopt, particularly in tasks such as initial spectrum fitting and elemental intensity refinement. The robust performance of MapsTorch paves the way for developing automated and high-throughput XRF data analysis workflows to handle the increasing data volumes expected from next-generation synchrotron facilities.

X-ray fluorescence↗
NASA NTRS2020

The Advanced Spectral Library (ASTRAL): Abundance Analysis of the Chemically Peculiar Star HR 465

This paper presents the results of the spectrum analysis of the B-type magnetic chemically peculiar star HR 465. HR 465 shows unusual abundance patterns that vary with a period of 21.5 yr. Our observations are recorded at ϕ = 0.45, 0.68, and 0.85 of the spectroscopic period, where ϕ = 0 represents the phase of maximum flux in the photometric y-band. Synthetic spectra, computed using an LTE atmosphere model, are fit to high-resolution ultraviolet Hubble Space Telescope (ϕ = 0.45) spectra obtained as part of the Advanced Spectral Library Project: Hot Stars program. The ultraviolet data are supplemented by high-resolution optical spectra (ϕ = 0.68 and 0.85) recorded at the Nordic Optical Telescope with the SOFIN spectrograph. The optical data are used as a complement to the high line-density ultraviolet spectrum to derive accurate abundances for elements without spectral lines in the ultraviolet and to improve the abundance phase coverage for many atoms/ions. This analysis presents abundance results for more than 70 atoms/ions and confirms parts of the abundance characteristics previously reported where elements with high mass numbers show significant abundance enhancements compared with solar values while some of the lighter elements show abundance deficiencies. In addition, our measured abundances are consistent with the periodic variability for chromium and rare-earth elements. Our results are compared with earlier investigations of this peculiar object to constrain stellar abundance and diffusion.

Krister E. Nielsen↗
NASA NTRS2012

Temporal Variability of Observed and Simulated Hyperspectral Earth Reflectance

The Climate Absolute Radiance and Refractivity Observatory (CLARREO) is a climate observation system designed to study Earth's climate variability with unprecedented absolute radiometric accuracy and SI traceability. Observation System Simulation Experiments (OSSEs) were developed using GCM output and MODTRAN to simulate CLARREO reflectance measurements during the 21st century as a design tool for the CLARREO hyperspectral shortwave imager. With OSSE simulations of hyperspectral reflectance, Feldman et al. [2011a,b] found that shortwave reflectance is able to detect changes in climate variables during the 21st century and improve time-to-detection compared to broadband measurements. The OSSE has been a powerful tool in the design of the CLARREO imager and for understanding the effect of climate change on the spectral variability of reflectance, but it is important to evaluate how well the OSSE simulates the Earth's present-day spectral variability. For this evaluation we have used hyperspectral reflectance measurements from the Scanning Imaging Absorption Spectrometer for Atmospheric Cartography (SCIAMACHY), a shortwave spectrometer that was operational between March 2002 and April 2012. To study the spectral variability of SCIAMACHY-measured and OSSE-simulated reflectance, we used principal component analysis (PCA), a spectral decomposition technique that identifies dominant modes of variability in a multivariate data set. Using quantitative comparisons of the OSSE and SCIAMACHY PCs, we have quantified how well the OSSE captures the spectral variability of Earth?s climate system at the beginning of the 21st century relative to SCIAMACHY measurements. These results showed that the OSSE and SCIAMACHY data sets share over 99% of their total variance in 2004. Using the PCs and the temporally distributed reflectance spectra projected onto the PCs (PC scores), we can study the temporal variability of the observed and simulated reflectance spectra. Multivariate time series analysis of the PC scores using techniques such as Singular Spectrum Analysis (SSA) and Multichannel SSA will provide information about the temporal variability of the dominant variables. Quantitative comparison techniques can evaluate how well the OSSE reproduces the temporal variability observed by SCIAMACHY spectral reflectance measurements during the first decade of the 21st century. PCA of OSSE-simulated reflectance can also be used to study how the dominant spectral variables change on centennial scales for forced and unforced climate change scenarios. To have confidence in OSSE predictions of the spectral variability of hyperspectral reflectance, it is first necessary for us to evaluate the degree to which the OSSE simulations are able to reproduce the Earth?s present-day spectral variability.

Roberts, Yolanda↗
NASA NTRS1996

ASpec: A New Spectrum and Line Analysis Package for IRAF

ASpec is a new spectrum and line analysis package developed at STScI. ASpec is designed as an add-on package for IRAF and incorporates a variety of analysis techniques for astronomical spectra. ASpec operates on spectra from a wide variety of ground-based and space-based instruments. ASpec allows simultaneous handling of spectra from different wavelength regimes. ASpec accommodates non-linear dispersion relations. ASpec provides a variety of functions, individually or in combination, with which to fit spectral features and the continuum. ASpec permits the masking of known bad data. ASpec provides a powerful, intuitive graphical user interface implemented using the new IRAF Object Manager and customized to handle: data input/output (I/O); on-line 'help'; selection of relevant features for analysis; plotting and graphical interaction; and data base management.

Hulbert, Stephen J.↗
NASA NTRS1992

Search for evidence of a clock related to the solar 154 day complex of periodicities

Evidence that has recently been compiled (Bai and Sturrock 1991) indicates that the enigmatic 154-day periodicity in solar activity may be viewed as part of a complex of periodicities that are approximate multiples of 25.8 days, suggesting that the Sun contains a 'clock' with frequency in the range 440 to 463 nano Hz. The clock may comprise either an oscillator or a rotator, each of which may be either real or virtual. We have reconsidered a previous spectrum analysis of the Zurich sunspot-number sequence by Knight, Schatten, and Sturrock (1979) which revealed a sharp, persistent and significant periodicity with a period of 12.072 days, corresponding to a frequency of about 958.8 nano Hz. This periodicity may be regarded as the (second) upper sideband of the second harmonic (2nu(sub R) + 2nu(sub E)) of a fundamental frequency of 447.7 nano Hz that is clearly within the search band. In this expression, nu(sub R) is the sidereal frequency of the hypothetical rotator and nu(sub E) is the frequency (31.69 nano Hz) of the Earth in its orbital motion around the Sun. In analyzing sunspot area data derived from the Greenwich data set, and on noting that any frequency is defined only to within the Nyquist frequency, we find clear evidence not only for the upper sideband of the second harmonic, but also for the second harmonic (2nu(sub R)) and the lower sideband of the second harmonic (2nu(sub R) - 2nu(sub E)). There is no strong peak at the fundamental frequency in the Greenwich data, but there is in the Zurich sunspot data. The effect of a linear oscillator is, to the lowest order in the amplitude, the same as the combined effect of two rotators of opposite polarities. A rotator that has arbitrary orientation with respect to the ecliptic may influence the outer layers of the Sun and thereby modulate the occurrence of solar activity such as sunspots. By analyzing a simple model, we find that such a rotator would influence surface activity in such a way that the spectrum of a 'signal' (such as the record of sunspots), as seen from the Earth, would contain components with frequencies that are certain integral combinations of nu(sub R) and nu(sub E). The amplitudes of the various components depend sensitively on theta, the angle between the axis of the rotator and the axis of the Earth's orbital motion. This simple model therefore offers a kinematical (but not dynamical) interpretation of the sunspot spectrum. The present analysis, while offering support of our conjectures that the Sun contains a clock that regulates the 154-day complex of periodicities, cannot distinguish between an osillator or a rotator (that might be a traveling wave), nor between a real rotator or a virtual rotator (that might be an apparent traveling wave due to the aliasing effect of an oscillator in a rotating system). Further analysis of sunspot and other data sets will be required to confirm the existence of such clock and (if it is real) to determine its physical nature.

Sturrock, P. A.↗
NASA NTRS1971

Radio astronomy Explorer-1 observations of the Gum nebula

Complicating factors in the spectrum analysis of the Gum nebula are discussed. These include accounting for the spectrum of supernova remnants in the direction of the nebula, the different absorption laws for radiation from beyond and within the nebula, and the Razin effect. This last results in a low frequency cutoff to the spectrum of synchrotron radiation by particles in a thermal plasma. These factors cause the observer to overestimate the amount of absorption occurring in the nebula. Data from the Explorer 38 satellite are presented for 3.93 and 6.55 MHz. Average optical depth for the nebula at 4 MHz was calculated.

Alexander, J. K.↗
DOE OSTI2026

Cosmological constraints from the DESI DR1 joint power spectrum and bispectrum analysis

We derive cosmological parameter constraints from the Dark Energy Spectroscopic Instrument (DESI) Data Release 1 (DR1) galaxy clustering data, based on a joint full-shape analysis of the power spectrum multipoles and the bispectrum monopole using the ShapeFit framework. This is the follow-up of our previous work, in which we obtained for the first time constraints on the ShapeFit parameters using the bispectrum of DESI DR1. Here we present the first ShapeFit cosmological inference results using the bispectrum of DESI DR1. We recover values for the matter density parameter and Hubble constant of respectively $Ω_m=0.310\pm0.012$ and $H_0=[68.92\pm0.97]\,\mathrm{km\, s^{-1} Mpc^{-1}}$, consistent with previous results from the full DESI DR1 dataset that did not use the bispectrum signal. The inclusion of the bispectrum significantly tightens the constraints on the amplitude of fluctuations, reducing the error-bars in $\ln(A_s\times10^{10})$ by approximately 20%, compared to using the power spectrum alone. We also explore extended cosmological models by performing fits for the evolving dark energy equation of state $w_0w_a$, and the sum of neutrino masses $\sum m_ν$. In these cases, we obtain constraints slightly larger than the ones from previous works from the DESI collaboration, due to not combining the full-shape results with other probes in all tracers. We find no strong evidence of deviations from standard $Λ$CDM, with the dark energy equation-of-state remaining within 2$σ$ from a cosmological constant $Λ$, and the neutrino mass being consistent with the normal hierarchy, $\sum m_ν<0.1\,[eV]$ at 95% confidence limit. These constraints are broadly consistent with other DESI DR1 analyses, thus validating the robustness of the ShapeFit compression approach and the inclusion of the bispectrum for cosmological inference.

Novell-Masot, S. [ICC, Barcelona U.; Geneva U., De↗
DOE OSTI2026

Cosmological constraints from the DESI DR1 joint power spectrum and bispectrum analysis

We derive cosmological parameter constraints from the Dark Energy Spectroscopic Instrument (DESI) Data Release 1 (DR1) galaxy clustering data, based on a joint full-shape analysis of the power spectrum multipoles and the bispectrum monopole using the ShapeFit framework. This is the follow-up of our previous work, in which we obtained for the first time constraints on the ShapeFit parameters using the bispectrum of DESI DR1. Here we present the first ShapeFit cosmological inference results using the bispectrum of DESI DR1. We recover values for the matter density parameter and Hubble constant of respectively $Ω_m=0.310\pm0.012$ and $H_0=[68.92\pm0.97]\,\mathrm{km\, s^{-1} Mpc^{-1}}$, consistent with previous results from the full DESI DR1 dataset that did not use the bispectrum signal. The inclusion of the bispectrum significantly tightens the constraints on the amplitude of fluctuations, reducing the error-bars in $\ln(A_s\times10^{10})$ by approximately 20%, compared to using the power spectrum alone. We also explore extended cosmological models by performing fits for the evolving dark energy equation of state $w_0w_a$, and the sum of neutrino masses $\sum m_ν$. In these cases, we obtain constraints slightly larger than the ones from previous works from the DESI collaboration, due to not combining the full-shape results with other probes in all tracers. We find no strong evidence of deviations from standard $Λ$CDM, with the dark energy equation-of-state remaining within 2$σ$ from a cosmological constant $Λ$, and the neutrino mass being consistent with the normal hierarchy, $\sum m_ν<0.1\,[eV]$ at 95% confidence limit. These constraints are broadly consistent with other DESI DR1 analyses, thus validating the robustness of the ShapeFit compression approach and the inclusion of the bispectrum for cosmological inference.

Novell-Masot, S. [ICC, Barcelona U.; Geneva U., De↗
DOE OSTI2025

Open Specy 1.0: Automated (Hyper)spectroscopy for Microplastics

Microplastic spectral analysis is one of the most time-consuming processes in studying microplastic pollution, often requiring days per sample. Researchers are transitioning to automated batch and hyperspectral image analysis techniques to enhance efficiency. Open Specy, initially aimed at manual single-spectrum analysis, has now integrated automated methods. This updated version, Open Specy 1.0, introduces several new features, including two algorithms for automated processing (smoothing and particle compression), an extensive library containing over 40,000 open-source Raman and FTIR spectra, and two machine learning classifiers (logistic regression and k medoids) developed from this library. Furthermore, it includes a revamped user interface, an R package, and a benchmark data set for testing future advancements in automated techniques. Researchers evaluated various configurations for hyperspectral smoothing, particle identification, compression, and splitting, to achieve combined recovery rates between 50 and 150% particle counts, identities, and sizes with a coefficient of variation (CV) of less than 40% (the accredited standard). Mean absorbance times the standard deviation provided a consistent particle identification. Hyperspectral smoothing led to a 96% combined recovery rate and reduced variability (CV = 38%) compared to the 86% recovery (CV = 83%) of nonsmoothed controls. Additionally, compressing spectra for particles was significantly faster (>3x) and showed similar accuracy but with reduced variability than processing each pixel individually. Key challenges persist in automating spectral analysis, particularly in refining particle splitting algorithms, and improving identification routines to minimize false positives and negatives. In conclusion, new methods in sample preparation for better stabilization and dispersion of particles could overcome some of these issues.

13 HYDRO ENERGY↗
NASA NTRS1991

Intraseasonal oscillations in the global atmosphere. I - Northern Hemisphere and tropics

Oscillatory modes in the Northern Hemisphere and in the tropics were examined systematically. The 700 mb heights were used to analyze extratropical oscillations, and the outgoing longwave radiation to study tropical oscillations in convection. All datasets were band-pass filtered to focus on the intraseasonal (IS) band of 10-120 days. Leading spatial patterns of variability were obtained by applying empirical orthogonal function analysis to these IS data. The leading principal components were subjected to singular spectrum analysis. In the Northern Hemisphere, there are two important modes of oscillation with periods near 48 and 23 days, respectively. The 48-day mode is the most important of the two. It has both traveling and standing components, and is dominated by a zonal wavenumber two. The 23-day mode has the spatial structure and propagation properties described by Branstator and by Kushnir (1987). In the tropics, the 40-50 day oscillation documented by Madden and Julian (1972), Weickmann (1983), Lau, and their colleagues, dominates the Indian and Pacific oceans from 60 deg E to the date line. From 170 deg W to 90 deg W, however, a 24-28 day oscillation is equally strong. The extratropical modes are often independent of, and sometimes lead, the tropical modes.

Ghil, Michael↗
NASA NTRS1973

Statistical analysis of catalogs of extragalactic objects. II - The Abell catalog of rich clusters

The results of a power-spectrum analysis are presented for the distribution of clusters in the Abell catalog. Clear and direct evidence is found for superclusters with small angular scale, in agreement with the recent study of Bogart and Wagoner (1973). It is also found that the degree and angular scale of the apparent superclustering varies with distance in the manner expected if the clustering is intrinsic to the spatial distribution rather than a consequence of patchy local obscuration.

Hauser, M. G.↗
NASA NTRS1976

Vibration detection of component operability

In order to prevent catastrophic failure and eliminate unnecessary periodic maintenance in the Space Shuttle Orbiter dynamic components, instrumentation for detecting incipient failure in these components is required. This study investigated the utilization of vibrational phenomena as one of the principal physical parameters on which to base the design of this instrumentation. Baseline vibration data was collected from three aircraft type fans and two aircraft type pumps over a frequency range from a few Hertz to greater than 300 kHz. The baseline data included spectrum analysis of the vibration and detected carrier signals, as well as several non-spectrum parameters. Several defects were introduced into the five test items, and all defects were detected by at least one of the parameters with a margin of at least 2:1 over the worst case baseline.

Baird, B.↗