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At least 127 records · Page 7

New LRS spectra for 356 bright IRAS sources

The low-resolution spectra of all IRAS point sources with F(nu) (12 microns) greater than 40 Jy that were not included in the Atlas of Low-Resolution Spectra are presented. These have been classified into eight groups based upon the spectral morphology. Silicate emission spectra and red-continuum spectra associated with H II region sources form about 60 percent of this sample. All types of spectra in the LRS Atlas are represented in the sample except for emission-line sources. The sample is used to test a recent classification scheme for IRAS sources based on broadband colors. The spectra is used to test a recent classification scheme for IRAS sources based on broadband colors. The spectra are consistent with the classifications from the colors in most cases.

Volk, Kevin↗

Characteristics of energetic solar flare electron spectra

A 55 event survey of energy spectra of 0.1-100 MeV interplanetary electrons originating from solar flares as measured by two spectrometers onboard the ISEE 3 (ICE) spacecraft for the years 1978-1982 has been completed. Spectra generated using the maximum flux of a given event in each energy channel were restricted to events with a well-defined flux rise time. Two broad groups of electron spectra are considered. In one group, the spectra are well represented by a single power law in rigidity with spectral index in the range 3-4.5. The spectra in the other group deviate from a power law in rigidity systematically in that they harden with increasing rigidity. Events with near power-law spectra are found to be correlated with long-duration soft X-ray events, whereas those with hardening spectra are correlated with short-duration events. The possible variation of acceleration and propagation processes with the properties of the flare site is discussed, using the duration of the soft X-ray flare emission as an indicator of the physical parameters of the flare site (flare volume, density, coronal height, and magnetic field geometry).

Moses, Dan↗

Retrieval of temperature profiles from Martian infrared spectra

In theory, a thermal emission spectrum of Mars (220-1600 cm(exp -1)) contains a wealth of information about the composition and thermal structure of the atmosphere and surface. However, in practice, the ability to retrieve quantitative information from the spectrum is limited by a number of factors including (1) the ill-posed nature of the spectral inversion problem and the resulting nonuniqueness of all solutions; (2) assumptions built into any spectral inversion program; (3) uncertainties in surface pressure, temperature, and emissivity; and (4) uncertainties in the optical properties of atmospheric aerosols. Below, factors (1) and (2) are discussed as fundamental limitations on temperature retrievals from Mariner 9 Infrared Interferometer Spectrometer (IRIS) spectra. In preparation for the Mars Observer mission and the return of tens of thousands of infrared spectra per day from the Thermal Emission Spectrometer (TES), we have developed a fast inversion algorithm to retrieve temperature structure and aerosol opacity from the infrared spectra. The derived atmospheric models will be used to provide the atmospheric contribution to the TES spectra, so that the thermal emission spectra of the underlying surface can be determined for making mineralogical identifications. As a test of our algorithm, we are undertaking a systematic analysis of the entire Mariner 9 Infrared Interferometric Spectrometer (IRIS) dataset of 21,000 plus spectra. While portions of the IRIS dataset have been previously analyzed, the lack of a speedy and robust algorithm to invert the IRIS spectra to retrieve temperature profiles and aerosol opacities has been a major impediment to a truly comprehensive analysis.

Mcmillan, W. Wallace↗

Near-infrared spectra of compact stellar wind sources at the Galactic center

We present high- and low-resolution, H- and K-band spectra on nine compact 2.2 micrometers Galactic center sources in which we clearly detect He I 2.058 micrometers emission, including the AF source, IRS 13, IRS 1W, IRS 16NE, IRS 16NW, IRS 16C, IRS 16SW, IRS 34, and IRS 6E. We have also obtained comparison spectra of both a luminous blue variable (LBV) and a WR star (P Cygni and HD 192163, respectively). Our H- and K-band spectrum of the LBV P Cygni strongly resembles the near-infrared spectra of known WN9/Ofpe stars. Our spectra of the Galactic center sources share many characteristics in common with our spectrum of P Cygni. The spectra all show emission lines of H I and He I with large He I/H line flux ratios. Some have permitted and forbidden lines of Fe II. Brackett line widths and ratios indicate the presence of strong stellar winds. In contrast to the spectrum of the WR star, none of the Galactic center sources show evidence of He II emission lines in their spectra, suggesting that none of the Galactic center sources are WR stars. Our high-resolution H-band spectrum of the AF source differs from previously published low-resolution H-band spectra in that it is rich in emission lines. Furthermore, we find two distinct spectral components to the AF source separated in space by a few arcseconds. We identify both the emission-line component of the AF source and an exciting source of IRS 13 as an LBV or WN9/Ofpe star. Our results, when combined with the results of others, also suggest that IRS 16NE, IRS 16C, IRS 16NW, IRS 34, and a component of IRS 6E are early-type, emission-line stars. The argument for IRS 16SW, however, is less compelling. We find no evidence for a compact He I emission-line source at IRS 1W. This result contradicts previous findings, suggesting that the He I source at IRS 1W may be variable. If the He I lines in IRS 1W are truly variable, a stellar component of IRS 1W may be an LBV, because LBVs are known to have variable line emission on short timescales. The nine Galactic center wind sources appear to contribute a significant fraction of the total luminosity of the central few parsecs of the Galaxy.

Libonate, S.↗

Thermal Emission Spectra of Phobos, Vesta, Ceres, and Pallas: A Comparison

Ultraviolet, visual, and near-infrared spectra of Phobos, obtained by Mariner 9 and Viking Orbiters, were interpreted to suggest a compositional similarity with carbonaceous chrondrites. Such a composition would be inconsistent with the moon's origin in the proto-Mars region, as Mars is composed chiefly of differentiated silicates. This interpretation was used to suggest that the moons originated in the main-asteroid belt, with subsequent capture and orbital evolution into their current locations. Interpretations of more recent visual and near-infrared spectra, obtained by Phobos-2 and Mars Pathfinder, have demonstrated that the Phobos spectrum is more similar to spectra of other classes of asteroids and lunar soils. If lunar mare soil is the correct analogy, then such a composition suggests a formation of Phobos from materials similar to that on Mars, i.e. basalts, and would not require a dynamically difficult capture and orbital evolution. During the science phasing orbits of the Mars Global Surveyor mission Thermal Emission Spectrometer (TES) observations of Phobos were acquired at each of four encounters. The spectral variability observed for localized surface regions on Phobos has been previously reported and is greatest near the northern wall of Stickney crater. Interpretation of the thermal infrared spectra of airless bodies, based upon most existing laboratory measurements, is complicated by the absence of interstitial gases on the celestial objects that would act to minimize potential thermal gradients in the upper layers of the surface. As an aid to interpretation of the TES Phobos spectra are compared to telescopic and airborne thermal infrared spectra of asteroids from several classes, including Ceres (G), Pallas (B), and Vesta (V). The asteroid spectra provide a direct analogy to the physical situation encountered at the surface of Phobos, albeit different thermal gradients may exist for each surface. This work is supported by NASA RTOP's 344-30-30-01 and 344-34-21-08.

Roush, Ted↗

Collaborative Study for Analysis of High Resolution Infrared Atmospheric Spectra Between NASA Langley Research Center and the University of Denver

The Langley-D.U. collaboration on the analysis of high resolultion infrared atmospheric spectra covered a number of important studies of trace gases identification and quantification from field spectra, and spectral line parameters analysis. The collaborative work included: 1) Quantification and monitoring of trace gases from ground-based spectra available from various locations and seasons and from balloon flights; 2) Identification and preliminary quantification of several isotopic species, including oxygen and Sulfur isotopes; 3) Search for new species on the available spectra, including the use of selective coadding of ground-based spectra for high signal to noise; 4) Update of spectroscopic line parameters, by combining laboratory and atmospheric spectra with theoretical spectroscopy methods; 5) Study of trends and correlations of atmosphere trace constituents; and 6) Algorithms developments, retrievals intercomparisons and automatization of the analysis of NDSC spectra, for both column amounts and vertical profiles.

Goldman, A.↗

Continuum Fitting HST QSO Spectra

The Principal Component Analysis (PCA) method which we are using to fit and describe QSO spectra relies upon the fact that QSO continuum are generally very smooth and simple except for emission and absorption lines. To see this we need high signal-to-noise (S/N) spectra of QSOs at low redshift which have relatively few absorption lines in the Lyman-a forest. We need a large number of such spectra to use as the basis set for the PCA analysis which will find the set of principal component spectra which describe the QSO family as a whole. We have found that too few HST spectra have the required S/N and hence we need to supplement them with ground based spectra of QSOs at higher redshift. We have many such spectra and we have been working to make them suitable for this analysis. We have concentrated on this topic since 12/15/01.

Tytler, David↗

Infrared Spectra of Polycyclic Aromatic Hydrocarbons: Nitrogen Substitution

The B3LYP/4-31G approach is used to compute the harmonic frequencies of substituted naphthalene, anthracene, and their cations. The substitutions include cyano (CN), aminio (NH2), imino (NH), and replacement of a CH group by a nitrogen atom. All unique sites are considered, namely 1 and 2 for naphthalene and 1, 2, and 9 for an'tracene, except for the imino, where only 2-iminonaphthalene is studied. The IR spectra of these substituted species are compared with those of the unsubstituted molecules. The addition of a CN group does not significantly affect the spectra except to add the CN stretching frequency. Replacing a CH group by N has only a small effect on the IR spectra. The addition of the NH2 group dramatically affects the neutral spectra, giving it much of the character of the cation spectra. However, the neutral 2-irrinonaphthalene spectra looks more like that of naphthalene than like the 2-aminonaphthalene spectra.

Bauschlicher, Charles W.↗

A Comparison of the Age-Spectra from Data Assimilation Models

We use kinematic and diabatic back trajectory calculations, driven by winds from a general circulation model (GCM) and two different data assimilation systems (DAS), to compute the age spectrum at three latitudes in the lower stratosphere. The age-spectra are compared to chemical transport model (CTM) calculations, and the mean ages from all of these studies are compared to observations. The age spectra computed using the GCM winds show a reasonably well-isolated tropics in good agreement with observations; however, the age spectra determined from the DAS differ from the GCM spectra. For the diabatic trajectory calculations, the age spectrum is too broad as a result of too much exchange between the tropics and mid-latitudes. The age spectrum determined using the kinematic trajectory calculation is less broad and lacks an age offset; both of these features are due to excessive vertical dispersion of parcels. The tropical and mid-latitude mean age difference between the diabatically and kinematically determined age-spectra is about one year, the former being older. The CTM calculation of the age spectrum using the DAS winds shows the same dispersive characteristics of the kinematic trajectory calculation. These results suggest that the current DAS products will not give realistic trace gas distributions for long integrations; they also help explain why the mean ages determined in a number of previous DAS driven CTM's are too young compared with observations. Finally, we note trajectory-generated age spectra show significant age anomalies correlated with the seasonal cycles, and these anomalies can be linked to year-to-year variations in the tropical heating rate. These anomalies are suppressed in the CTM spectra suggesting that the CTM transport is too diffusive.

Schoeberl, Mark R.↗

Modeling of the EUV and X-Ray Emission Spectra Induced by the Solar Winds Ions in the Heliosphere

We have carried out investigation of the EUV and X-ray emission spectra induced in interaction between the Solar Wind (SW) and interstellar neutral gas. The spectra of most important SW ions have been computed for the charge-exchange mechanism of X-ray emission using new accurate spectroscopic data from recent laboratory measurements and theoretical calculations. Total spectra have been constructed as a sum of spectra induced in the charge-exchange collisions by individual O(exp q+), C(exp q+), N(exp q+), Ne(exp q+), Mg (exp q+) and Fe(exp q+) ions. Calculations have been performed for X-ray emission from the heliospheric hydrogen and helium gas. X-ray maps of the heliosphere have been computed. The power density of X-ray sources in the heliospheric ecliptic plane is shown for the H gas and for the He gas. Distances from the Sun (0,0) are given in AU. The helium cone is clear seen in the X-ray map of the charge-exchange emission induced by the solar wind. X-ray emission spectra detected by the Chandra X-ray telescope from the "dark" side of Moon has been identified as a X-ray background emission induced by the solar wind from the geocorona. Spectra and intensities of this charge-exchange X-rays have been compared with the heliospheric component of the X-ray background. Observations and modeling of the SW spectra induced from the geocorona indicate a strong presence of emission lines of highly charged oxygen ions. Anisotropy in distribution of heliospheric X-rays has been predicted and calculated for the regions of the fast and slow solar winds.

Kharchenko, Vasili↗

Analysis of 6.4 KEV Moessbauer Spectra Obtained with MIMOS II on MER on Cobbles at Meridiani Planum, Mars and Considerations on Penetration Depths

The miniaturized Moessbauer (MB) spectrometers MIMOS II [1] on board of the two Mars Exploration Rovers Spirit and Opportunity have obtained more than 600 spectra of more than 300 different rock and soil targets [2-7]. Both instruments have simultaneously collected 6.4 keV X-ray and 14.4 keV .-ray spectra in backscattering geometry [1]. With Spirit's MB spectrometer, 6.4 keV and 14.4 keV spectra have been obtained for all targets through sol 461. After this date, only 14.4 keV spectra were collected. With Opportunity's spectrometer, 6.4 keV and 14.4 keV spectra have been collected for all targets to date. The Fe-mineralogy of rock and soil targets at both landing sites reported to date has been exclusively extracted from 14.4 keV spectra [2-5]. The comparison of 6.4 keV and 14.4 keV spectra provides depth selective information about a sample, but interpretation is not always straightforward [8].

Fleischer, I.↗

Long-Term Changes in Stratospheric Age Spectra in the 21st Century in the Goddard Earth Observing System Chemistry-Climate Model (GEOSCCM)

In this study we investigate the long-term variations in the stratospheric age spectra using simulations of the 21st century with the Goddard Earth Observing System Chemistry- Climate Model (GEOSCCM). Our purposes are to characterize the long-term changes in the age spectra and identify processes that cause the decrease of the mean age in a warming climate. Changes in the age spectra in the 21st century simulations are characterized by decreases in the modal age, the mean age, the spectral width, and the tail decay timescale. Our analyses show that the decrease in the mean age is caused by two processes: the acceleration of the residual circulation that increases the young air masses in the stratosphere, and the weakening of the recirculation that leads to the decrease of tail of the age spectra and the decrease of the old air masses. The weakening of the stratospheric recirculation is also strongly correlated with the increase of the residual circulation. One important result of this study is that the decrease of the tail of the age spectra makes an important contribution to the decrease of the main age. Long-term changes in the stratospheric isentropic mixing are investigated. Mixing increases in the subtropical lower stratosphere, but its impact on the age spectra is outweighed by the increase of the residual circulation. The impacts of the long-term changes in the age spectra on long-lived chemical traces are also investigated. 37 2

Li, Feng↗

Stratospheric Horizontal Wavenumber Spectra of Winds, Potential Temperature, and Atmospheric Tracers Observed by High-Altitude Aircraft

Horizontal wavenumber power spectra of vertical and horizontal wind velocities, potential temperatures, and ozone and N(2)O mixing ratios, as measured in the mid-stratosphere during 73 ER-2 flights (altitude approx. 20km) are presented. The velocity and potential temperature spectra in the 100 to 1-km wavelength range deviate significantly from the uniform -5/3 power law expected for the inverse energy-cascade regime of two-dimensional turbulence and also for inertial-range, three-dimensional turbulence. Instead, steeper spectra approximately consistent with a -3 power law are observed at horizontal scales smaller than 3 km for all velocity components as well as potential temperature. Shallower spectra are observed at scales longer than 6 km. For horizontal velocity and potential temperature the spectral indices at longer scales are between -1.5 and -2.0. For vertical velocity the spectrum at longer scales become flat. It is argued that the observed velocity and potential temperature spectra are consistent with gravity waves. At smaller scales, the shapes are also superficially consistent with a Lumley-Shur-Weinstock buoyant subrange of turbulence and/or nonlinear gravity waves. Contemporaneous spectra of ozone and N(sub 2)O mixing ratio in the 100 to 1-km wavelength range do conform to an approximately uniform -5/3 power law. It is argued that this may reflect interactions between gravity wave air-parcel displacements and laminar or filamentary structures in the trace gas mixing ratio field produced by enstropy-cascading two-dimensional turbulence.

TRACE GAS MIXING RATIO FIELDS↗

Zero-Field NMR and Millitesla-SLIC Spectra for >200 Molecules from Density Functional Theory and Spin Dynamics

NMR is usually performed at magnetic fields of 1 T and above to obtain sufficient sensitivity and spectral dispersion to identify chemicals based on chemical shifts and J couplings. At lower fields, the advent of hyperpolarization technologies and sensitive detectors can address sensitivity concerns. However, it remains disputed whether spectral signatures at zero and ultra-low fields are sufficient for chemical identification. Here, we report an all–electron DFT-based batch calculation of J-coupling constants, which are used to generate J coupling NMR spectra at zero field and 6.5 mT for over 200 small molecules. In the developed computational tool chain, we first used the all-electron FHI-aims code to calculate the molecular J couplings and chemical shifts. We then fed the calculated NMR parameters into the NMR simulation package SPINACH to simulate both heteronuclear J coupling spectra at zero-field, and homonuclear J coupling spectra as spin-lock induced crossing (SLIC) spectra at ultra-low field (6.5 mT). The resulting spectra demonstrate that zero and ultra-low field NMR spectra can represent unique identifiers of chemical structure for small molecules.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

Experimental and DFT Calculated IR Spectra of Guests in Zeolites: Acyclic Olefins and Host-Guest Interactions

We performed experimental and periodic density functional theory (DFT) IR spectroscopy to investigate the adsorption of acyclic olefins over both acidic and non-acidic zeolites. Two conjugated polyenes, 2,4-dimethyl-1,3-pentadiene (I) and 2,6-dimethyl-2,4,6-octatriene (II) were studied to probe organic intermediates that can form during methanol conversion, and that can lead to deactivating species known collectively as “coke.” We computed vibrational spectra using zeolite-adsorbed and gas-phase models for both neutral and protonated forms of I and II, and compared these DFT results to diffuse reflectance IR Fourier transform (DRIFT) spectra of zeolite-guest systems. Our experimental and computational results are precise enough to pinpoint that the gauche s-cis conformation of species I predominates during adsorption over de-aluminated zeolite beta. Computed zeolite-adsorbed spectra of the protonated species I and II best represent the DRIFT spectra obtained after the adsorption of the olefins on HMOR at 20 ?, with computed bands at 1543 and 1562 cm–1 for molecules I+ and II+, respectively, attributed to the allylic stretching mode, ?(C=C–C+). These computed band frequencies are within 6 cm–1 of experimental data and confirm that the interaction between neutral acyclic olefins and acidic zeolites leads to protonation of the olefin. Comparison of computed spectra of the protonated species in the gas phase to those in the zeolite indicates that the electrostatic interaction between alkenyl and alkadienyl cations and negative zeolite framework does not significantly impact the position of the allylic stretching bands. These results highlight that computed spectroscopy and thermodynamics coupled with experimental spectra can be used for elucidating complex mixtures in zeolites, and certain spectral features of adsorbed olefins can be accurately modeled by gas-phase calculations. ACKNOWLEDGMENTS BM and SMA were supported by the National Science Foundation under Award # CBET-1512442. Acknowledgment is made to the Donors of the American Chemical Society Petroleum Research Fund for support (or partial support) of this research (#589978-ND5, EDH and FCJ). MDB was supported by the US Department of Energy (DOE), Office of Science, Office of Basic Energy Sciences (BES), Division of Materials Science and Engineering. CJM was supported by the DOE, Office of Science, BES, Division of Chemical Sciences, Geosciences, and Biosciences. Pacific Northwest National Laboratory (PNNL) is a multiprogram national laboratory operated by Battelle for the U.S. DOE. Computing resources were generously provided through PNNL’s institutional computing (PIC).

Manookian, Babgen↗

A database of synthetic inelastic neutron scattering spectra from molecules and crystals

Abstract Inelastic neutron scattering (INS) is a powerful tool to study the vibrational dynamics in a material. The analysis and interpretation of the INS spectra, however, are often nontrivial. Unlike diffraction, for which one can quickly calculate the scattering pattern from the structure, the calculation of INS spectra from the structure involves multiple steps requiring significant experience and computational resources. To overcome this barrier, a database of INS spectra consisting of commonly seen materials will be a valuable reference, and it will also lay the foundation of advanced data-driven analysis and interpretation of INS spectra. Here we report such a database compiled for over 20,000 organic molecules and over 10,000 inorganic crystals. The INS spectra are obtained from a streamlined workflow, and the synthetic INS spectra are also verified by available experimental data. The database is expected to greatly facilitate INS data analysis, and it can also enable the utilization of advanced analytics such as data mining and machine learning. Notice: This manuscript has been authored by UT-Battelle, LLC under Contract No. DE-AC05-00OR22725 with the U.S. Department of Energy. The United States Government retains and the publisher, by accepting the article for publication, acknowledges that the United States Government retains a non-exclusive, paid-up, irrevocable, world-wide license to publish or reproduce the published form of this manuscript, or allow others to do so, for United States Government purposes. The Department of Energy will provide public access to these results of federally sponsored research in accordance with the DOE Public Access Plan ( http://energy.gov/downloads/doe-public-access-plan ).

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗

DIGS: deep inference of galaxy spectra with neural posterior estimation

Abstract With the advent of billion-galaxy surveys with complex data, the need of the hour is to efficiently model galaxy spectral energy distributions (SEDs) with robust uncertainty quantification. The combination of simulation-based inference (SBI) and amortized neural posterior estimation (NPE) has been successfully used to analyse simulated and real galaxy photometry both precisely and efficiently. In this work, we utilise this combination and build on existing literature to analyse simulated noisy galaxy spectra. Here, we demonstrate a proof-of-concept study of spectra that is (a) an efficient analysis of galaxy SEDs and inference of galaxy parameters with physically interpretable uncertainties; and (b) amortized calculations of posterior distributions of said galaxy parameters at the modest cost of a few galaxy fits with Markov chain Monte Carlo (MCMC) methods. We utilise the SED generator and inference framework Prospector to generate simulated spectra, and train a dataset of 2 × 10 6 spectra (corresponding to a five-parameter SED model) with NPE. We show that SBI—with its combination of fast and amortized posterior estimations—is capable of inferring accurate galaxy stellar masses and metallicities. Our uncertainty constraints are comparable to or moderately weaker than traditional inverse-modelling with Bayesian MCMC methods (e.g. 0.17 and 0.26 dex in stellar mass and metallicity for a given galaxy, respectively). We also find that our inference framework conducts rapid SED inference (0.9–1.2 × 10 5 galaxy spectra via SBI/NPE at the cost of 1 MCMC-based fit). With this work, we set the stage for further work that focuses of SED fitting of galaxy spectra with SBI, in the era of JWST galaxy survey programs and the wide-field Roman Space Telescope spectroscopic surveys.

spectroscopy↗

Stellar population models based on the SDSS-IV MaStar library of stellar spectra – I. Intermediate-age/old models

ABSTRACT We use the first release of the SDSS/MaStar stellar library comprising ∼9000, high S/N spectra, to calculate integrated spectra of stellar population models. The models extend over the wavelength range 0.36–1.03 µm and share the same spectral resolution ($R\sim 1800$) and flux calibration as the SDSS-IV/MaNGA galaxy data. The parameter space covered by the stellar spectra collected thus far allows the calculation of models with ages and chemical composition in the range $\rm {\mathit{ t}\gt 200 \,Myr, -2 \lt = [Z/H] \lt = + 0.35}$, which will be extended as MaStar proceeds. Notably, the models include spectra for dwarf main-sequence stars close to the core H-burning limit, as well as spectra for cold, metal-rich giants. Both stellar types are crucial for modelling λ > 0.7 µm absorption spectra. Moreover, a better parameter coverage at low metallicity allows the calculation of models as young as 500 Myr and the full account of the blue horizontal branch phase of old populations. We present models adopting two independent sets of stellar parameters (Teff, log g, [Z/H]). In a novel approach, their reliability is tested ‘on the fly’ using the stellar population models themselves. We perform tests with Milky Way and Magellanic Clouds globular clusters, finding that the new models recover their ages and metallicities remarkably well, with systematics as low as a few per cent for homogeneous calibration sets. We also fit a MaNGA galaxy spectrum, finding residuals of the order of a few per cent comparable to the state-of-art models, but now over a wider wavelength range.

Maraston, C.↗