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At least 235 records · Page 13

Structure determination of two structural analogs, named 3-[1-(2-fluoro-4-biphenyl)ethyl]-6-(4-fluorophenyl)-1,2,4-triazolo[3,4-b]-1,3,4-thiadiazole (C23H16F2N4S) and 3-[1-(2-fluoro-4-biphenyl)ethyl]-6-(4-chlorophenyl)-1,2,4-triazolo[3,4-b]-1,3,4-thiadiazole (C23H16ClFN4S) by synchrotron X-ray powder diffraction

Two novel compounds, 3-[1-(2-fluoro-4-biphenyl)ethyl]-6-(4-fluorophenyl)-1,2,4-triazolo[3,4- b ]-1,3,4-thiadiazole (C 23 H 16 F 2 N 4 S) ( 1 ) and 3-[1-(2-fluoro-4-biphenyl)ethyl]-6-(4-chlorophenyl)-1,2,4-triazolo[3,4- b ]-1,3,4-thiadiazole (C 23 H 16 ClFN 4 S) ( 2 ), have been designed and synthesized as cytotoxic agents. The compounds were characterized by infrared, proton nuclear magnetic resonance, mass spectral data, elemental analysis and X-ray powder diffraction. The present study comprises spectral data and crystal structures of these novel compounds determined from synchrotron X-ray powder diffraction data. The structure solutions were obtained by simulated annealing. The final structures were achieved by Rietveld refinement using soft restraints for all bond lengths, bond angles, and planar groups. Both compounds crystallize in space group $P\bar 1$ , Z = 2, with the unit-cell parameters a = 6.37433(9), b = 11.3641(2), c = 14.09115(19) Å, α = 80.1740(8)°, β = 85.1164(8)°, γ = 80.9831(10)°, V = 991.55(3) Å 3 of compound ( 1 ) and a = 6.53736(6), b = 11.55725(15), c = 14.01373(13) Å, α = 80.3323(7)°, β = 84.8939(6)°, γ = 79.3954(8)°, V = 1024.08(2) Å 3 of compound ( 2 ). Structural analyses reveal that the title compounds are isostructural.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

Database of low‐temperature absorption and fluorescence spectra of native photosynthetic tetrapyrrole macrocycles

Low-temperature (77 K) absorption and fluorescence spectra of 12 naturally occurring photosynthetic tetrapyrrole macrocycles have been recorded in a frozen glass (2-methyltetrahydrofuran). The compounds encompass distinct chromophore classes: porphyrin, chlorophyll c 2 ; chlorin, chlorophylls a, b, d, f and bacteriochlorophylls c, d, e, f; and bacteriochlorin, bacteriochlorophylls a, b, g. The spectra are compared with those of the same pigment in liquid solution (predominantly 2-methyltetrahydrofuran) at room temperature (293 K). The measured Stokes shifts at 77 K across the 12 macrocycles range from ~30 to 300 cm −1 . The spectral data in digital form are made available as part of the PhotochemCAD databases. Literature searches have revealed extensive published data for Chl a (often in biological matrices) but at best rather limited data for less common macrocycles. The availability of a systematic collection of curated spectral data collected at low temperature should be useful for a variety of assessments, including reconstruction of absorption spectra of (bacterio)chlorophyll-containing protein complexes, vibrational analysis of absorption and fluorescence spectra, and calculations where knowledge of energy levels is important.

Niedzwiedzki, Dariusz M. [Washington University in↗

Acquisition of spectral reflectance data using an artificial source of hemispherical illumination

An integrating hemisphere illumination system has been developed to facilitate the collection of spectral reflectance factor measurements of targets of interest in a laboratory environment. One of the most significant advantages associated with such an illumination source is that repeated measurements can be made over an extended period of time, for a variety of targets, under nearly identical illumination and viewing angle conditions. The illumination system consists of a 76 cm (30 in.) aluminum hemisphere coated internally with barium sulfate paint. Illumination is provided by sixteen 62 watt quartz halogen bulbs with tungsten filaments. A simple metal structure has been developed to hold the hemisphere and all peripheral equipment, such as spectrometers, radiometers, and cameras, in place during data collection. The entire set up can be easily disassembled and packed in airline-approved shipping cases to facilitate transportation to laboratory facilities located near any study area. The illumination system is described briefly, and numerous plots of radiance and spectral reflectance are provided to illustrate the performance and utility of the apparatus.

Williams, Darrel L.↗

Sun-view angle effects on reflectance factors of corn canopies

The effects of sun and view angles on reflectance factors of corn (Zea mays L.) canopies ranging from the six leaf stage to harvest maturity were studied on the Purdue University Agronomy Farm by a multiband radiometer. The two methods of acquiring spectral data, the truck system and the tower systrem, are described. The analysis of the spectral data is presented in three parts: solar angle effects on reflectance factors viewed at nadir; solar angle effects on reflectance factors viewed at a fixed sun angle; and both sun and view angles effect on reflectance factors. The analysis revealed that for nadir-viewed reflectance factors there is a strong solar angle dependence in all spectral bands for canopies with low leaf area index. Reflectance factors observed from the sun angle at different view azimuth angles showed that the position of the sensor relative to the sun is important in determining angular reflectance characteristics. For both sun and view angles, reflectance factors are maximized when the sensor view direction is towards the sun.

Ranson, K. J.↗

Mapping Arid Vegetation Species Distributions in the White Mountains, Eastern California, Using AVIRIS, Topography, and Geology

Our challenge is to model plant species distributions in complex montane environments using disparate sources of data, including topography, geology, and hyperspectral data. From an ecologist's point of view, species distributions are determined by local environment and disturbance history, while spectral data are 'ancillary.' However, a remote sensor's perspective says that spectral data provide picture of what vegetation is there, topographic and geologic data are ancillary. In order to bridge the gap, all available data should be used to get the best possible prediction of species distributions using complex multivariate techniques implemented on a GIS. Vegetation reflects local climatic and nutrient conditions, both of which can be modeled, allowing predictive mapping of vegetation distributions. Geologic substrate strongly affects chemical, thermal, and physical properties of soils, while climatic conditions are determined by local topography. As elevation increases, precipitation increases and temperature decreases. Aspect, slope, and surrounding topography determine potential insolation, so that south-facing slopes are warmer and north-facing slopes cooler at a given elevation. Topographic position (ridge, slope, canyon, or meadow) and slope angle affect sediment accumulation and soil depth. These factors combine as complex environmental gradients, and underlie many features of plant distributions. Airborne Visible/Infrared Imaging Spectrometer (AVIRIS) data, digital elevation models, digitized geologic maps, and 378 ground control points were used to predictively map species distributions in the central and southern White Mountains, along the western boundary of the Basin and Range province. Minimum Noise Fraction (MNF) bands were calculated from the visible and near-infrared AVIRIS bands, and combined with digitized geologic maps and topographic variables using Canonical Correspondence Analysis (CCA). CCA allows for modeling species 'envelopes' in multidimensional environmental space, which can then be projected across entire landscapes.

VandeVen, C.↗

Using Landsat MSS data with soils information to identify wetland habitats

A previous study showed that certain fresh water wetland vegetation types can be spectrally separated when a maximum likelihood classification procedure is applied to Landsat spectral data. However, wetland and upland types which have similar vegetative life forms (e.g., upland hardwoods and hardwood swamps) are often confused because of spectral similarity. Therefore, the current investigation attempts to differentiate similar wetland and upland types by combining Landsat multispectral scanner (MSS) data with soils information. The Pigeon River area in northern Indiana used in the earlier study was also employed in this investigation. A layered classification algorithm which combined soils and spectral data was used to generate a wetland classification. The results of the spectral/soils wetland classification are compared to the previous classification that had been based on spectral data alone. The results indicate wetland habitat mapping can be improved by combining soils and other ancillary data with Landsat spectral data.

Ernst, C. L.↗

IDB Data Loader

The International Database of Reference Gamma-Ray Spectra of Various Nuclear Matter is designed to hold curated gamma spectral data and will be hosted by the International Atomic Energy Agency on its public facing web site. Currently, the database to be hosted is given to the International Atomic Energy Agency by Sandia. This document describes the application used by Sandia to load spectral data into a database.

96 KNOWLEDGE MANAGEMENT AND PRESERVATION↗

IDB Loader

SAND2024-08428O The IDB Loader is a database designed to hold gamma spectra. IDB is a web-accessible database of reference gamma spectra for measuring uranium (U) and plutonium (Pu) isotopic composition. The database, developed by the International Atomic Energy Agency (IAEA), provides access to well-characterized groups of gamma spectra curated by international experts in gamma spectroscopy. It was created to promote sustainability and maintenance of software used to determine the isotopic abundances of U and Pu. The IDB Loader works by uploading one set of spectral data into an existing IDB. The Data Loader package includes documentation describing the IDB's table, the format of the spectral data, and a description of the loader program. The IDB is currently hosted by the IAEA at: https://nds.iaea.org/idb Sandia National Laboratories is a multimission laboratory managed and operated by National Technology & Engineering Solutions of Sandia, LLC, a wholly owned subsidiary of Honeywell International Inc., for the U.S. Department of Energy’s National Nuclear Security Administration under contract DE-NA0003525.

Schwartz, Steven↗

Rocket-Plume Spectroscopy Simulation for Hydrocarbon-Fueled Rocket Engines

The UV-Vis spectroscopic system for plume diagnostics monitors rocket engine health by using several analytical tools developed at Stennis Space Center (SSC), including the rocket plume spectroscopy simulation code (RPSSC), to identify and quantify the alloys from the metallic elements observed in engine plumes. Because the hydrocarbon-fueled rocket engine is likely to contain C2, CO, CH, CN, and NO in addition to OH and H2O, the relevant electronic bands of these molecules in the spectral range of 300 to 850 nm in the RPSSC have been included. SSC incorporated several enhancements and modifications to the original line-by-line spectral simulation computer program implemented for plume spectral data analysis and quantification in 1994. These changes made the program applicable to the Space Shuttle Main Engine (SSME) and the Diagnostic Testbed Facility Thruster (DTFT) exhaust plume spectral data. Modifications included updating the molecular and spectral parameters for OH, adding spectral parameter input files optimized for the 10 elements of interest in the spectral range from 320 to 430 nm and linking the output to graphing and analysis packages. Additionally, the ability to handle the non-uniform wavelength interval at which the spectral computations are made was added. This allowed a precise superposition of wavelengths at which the spectral measurements have been made with the wavelengths at which the spectral computations are done by using the line-by-line (LBL) code. To account for hydrocarbon combustion products in the plume, which might interfere with detection and quantification of metallic elements in the spectral region of 300 to 850 nm, the spectroscopic code has been enhanced to include the carbon-based combustion species of C2, CO, and CH. In addition, CN and NO have spectral bands in 300 to 850 nm and, while these molecules are not direct products of hydrocarbon-oxygen combustion systems, they can show up if nitrogen or a nitrogen compound is present as an impurity in the propellants and/or these can form in the boundary layer as a result of interaction of the hot plume with the atmosphere during the ground testing of engines. Ten additional electronic band systems of these five molecules have been included into the code. A comprehensive literature search was conducted to obtain the most accurate values for the molecular and the spectral parameters, including Franck-Cordon factors and electronic transition moments for all ten band systems. For each elemental transition in the RPSSC, six spectral parameters - Doppler broadened line width at half-height, pressure-broadened line width at half-height, electronic multiplicity of the upper state, electronic term energy of the upper state, Einstein transition probability coefficient, and the atomic line center - are required. Input files have been created for ten elements of Ni, Fe, Cr, Co, Cu, Ca, Mn, Al, Ag, and Pd, which retain only relatively moderate to strong transitions in 300 to 430 nm spectral range for each element. The number of transitions in the input files is 68 for Ni; 148 for Fe; 6 for Cr; 87 for Co; 1 for Ca; 3 for Mn; 2 each for Cu, Al, and Ag; and 11 for Pd.

Tejwani, Gopal D.↗

Detection of soil erosion within pinyon-juniper woodlands using Thematic Mapper (TM) satellite data

The sensitivity of Landsat TM data for detecting soil erosion within pinyon-juniper woodlands, and the potential of the spectral data for assigning the universal soil loss equation (USLE) crop managemnent (C) factor to varying cover types within the woodlands are assessed. Results show greatly accelerated rates of soil erosion on pinyon-juniper sites. Percent cover by pinyon-juniper, total soil-loss, and total nonliving ground cover accounted for nearly 70 percent of the variability in TM channels 2, 3, 4, and 5. TM spectral data were consistently better predictors of soil erosion than the biotic and abiotic field variables. Satellite data were more sensitive to vegetation variation than the USLE C factor, and USLE was found to be a poor predictor of soil loss on pinyon-juniper sites. A new string-to-ground soil erosion prediction technique is introduced.

Price, Kevin P.↗

Laboratory Reflectance Spectra of 160 Minerals, 0.4 to 2.5 Micrometers

This reports provides reflectance spectra of 160 minerals in both digital and printed form. In order to demonstrate the effect of particle size on reflectance, the spectral data for 135 of the minerals are presented at three different grain sizes. These are 125-500 microns, 45-125 microns and less than 45 microns. Ancillary information is provided with each mineral spectrum, which includes the mineral name, minerology, supplier, sampling locality and our designated sample number. The purity of every mineral sample was evaluated by X-ray diffraction (XRD). The composition of certain minerals known to deviate strongly from idealized end-member compositions was determined by electron microprobe analysis. The compositional information obtained by microbe analysis and accessory minerals identified by XRD are noted with the ancillary information. In addition, the spectrum acquired from the coarsest grain size available for each sample was processed with a feature-finding algorithm to quantify the characteristics of the spectral absorption features. All the reflectance spectra presented here are provided in digital form on IBM-compatible 3.5" diskettes. Also included on diskette is a program for displaying the spectral data and searching for spectral features that runs on an IBM-compatible PC with standard VCA graphics.

reflectance spectra↗

Asteroid (101955) 1999 RQ36: Spectroscopy from 0.4 to 2.4 Micrometer and Meteorite Analogs

We present reflectance spectra from 0.4 to 2.4 ?m of Asteroid (101955) 1999 RQ36, the target of the OSIRIS-REx spacecraft mission. The visible spectral data were obtained at the McDonald Observatory 2.1-m telescope with the ES2 spectrograph. The infrared spectral data were obtained at the NASA Infrared Telescope Facility using the SpeX instrument. The average visible spectrum is combined with the average near-infrared wavelength spectrum to form a composite spectrum. We use three methods to constrain the compositional information in the composite spectrum of Asteroid (101955) 1999 RQ36 (hereafter RQ36). First, we perform a least-squares search for meteorite spectral analogs using 15,000 spectra from the RELAB database. Three most likely meteorite analogs are proposed based on the least-squares search. Next, six spectral parameters are measured for RQ36 and their values are compared with the ranges in parameter values of the carbonaceous chondrite meteorite classes. A most likely meteorite analog group is proposed based on the depth of overlap in parameter values. The results of the least-squares search and the parametric comparisons point to CIs and/or CMs as the most likely meteorite analogs for RQ36, and COs and CHs as the least likely. RQ36 has a spectrally blue continuum slope that is also observed in carbonaceous chondrites containing magnetite. We speculate that RQ36 is composed of a CM1 -like material. Finally, we compare RQ36 to other B-type asteroids measured by Clark et al. (Clark, B.E. et al. [2010]. J. Geophys. Res. 115, E06005). The results of this comparison are inconclusive. RQ36 is comparable to Themis spectral properties in terms of its albedo, visible spectrum, and near-infrared spectrum from 1.1 to 1.45 micrometers. However, RQ36 is more similar to Pallas in terms of its near-infrared spectrum from 1.6 to 2.3 micrometers. Thus it is possible that B-type asteroids form a spectral continuum and that RQ36 is a transitional object, spectrally intermediate between the two end-members. This is particularly interesting because Asteroid 24 Themis was recently discovered to have H2O ice on the surface (Rivkin, A., Emery, J. [2010]. Nature 464, 1322 1323; Campins, H. et al. [2010a]. Nature 464, 1320 1321).

Clark, Beth Ellen↗

Solar Confocal interferometers for Sub-Picometer-Resolution Spectral Filters

The confocal Fabry-Perot interferometer allows sub-picometer spectral resolution of Fraunhofer line profiles. Such high spectral resolution is needed to keep pace with the higher spatial resolution of the new set of large-aperture solar telescopes. The line-of-sight spatial resolution derived for line profile inversions would then track the improvements of the transverse spatial scale provided by the larger apertures. In particular, profile inversion allows improved velocity and magnetic field gradients to be determined independent of multiple line analysis using different energy levels and ions. The confocal interferometer's unique properties allow a simultaneous increase in both etendue and spectral power. The higher throughput for the interferometer provides significant decrease in the aperture, which is important in spaceflight considerations. We have constructed and tested two confocal interferometers. A slow-response thermal-controlled interferometer provides a stable system for laboratory investigation, while a piezoelectric interferometer provides a rapid response for solar observations. In this paper we provide design parameters, show construction details, and report on the laboratory test for these interferometers. The field of view versus aperture for confocal interferometers is compared with other types of spectral imaging filters. We propose a multiple etalon system for observing with these units using existing planar interferometers as pre-filters. The radiometry for these tests established that high spectral resolution profiles can be obtained with imaging confocal interferometers. These sub-picometer spectral data of the photosphere in both the visible and near-infrared can provide important height variation information. However, at the diffraction-limited spatial resolution of the telescope, the spectral data is photon starved due to the decreased spectral passband.

Gary, G. Allen↗

An analysis of Milwaukee county land use

The identification and classification of urban and suburban phenomena through analysis of remotely-acquired sensor data can provide information of great potential value to many regional analysts. Such classifications, particularly those using spectral data obtained from satellites such as the first Earth Resources Technology Satellite (ERTS-1) orbited by NASA, allow rapid frequent and accurate general land use inventories that are of value in many types of spatial analyses. In this study, Milwaukee County, Wisconsin was classified into several broad land use categories on the basis of computer analysis of four bands of ERTS spectral data (ERTS Frame Number E1017-16093). Categories identified were: (1) road-central business district, (2) grass (green vegetation), (3) suburban, (4) wooded suburb, (5) heavy industry, (6) inner city, and (7) water. Overall, 90 percent accuracy was attained in classification of these urban land use categories.

Todd, W. J.↗

Measurements of atmospheric nitric oxide from Nimbus 7 SBUV ultraviolet spectral scan data

Results are given of SBUV (solar backscattered ultraviolet instrument) measurements from Nimbus 7, when - one day per month - it is operated in a spectral scan mode, scanning from 160 nm to 400 nm in 0.2-nm steps. By measuring the intensity of a series of nitric oxide (NO) gamma band fluorescence features in this wavelength range, it has been possible to estimate the amount of NO in the upper stratosphere and mesosphere. The background of atmospherically scattered sunlight normally masks the much weaker NO gamma band emission, but these emission features are discriminated by subtracting a synthetic spectrum calculated for a model atmosphere that includes only Rayleigh scattering and absorption by ozone and oxygen. The resulting difference plot clearly reveals features resulting from processes not included in the simple model, such as NO gamma band emission. Nitric oxide is inferred by measuring the absolute intensity of various bands relative to the adjacent background and relating this intensity to total NO above an altitude determined by the backscattering contribution function for that band. NO observations near the solstice and at various latitudes are reported.

Mcpeters, R. D.↗

Evidence for elemental variation in the ejecta of the Tycho supernova remnant

We present an X-ray study of the Tycho supernova remnant utilizing archival data from the high-resolution imagers (HRIs) on Einstein and ROSAT, the low-energy imaging telescopes (LEITs) on EXOSAT, and spectral data from the Broad Band X-ray Telescope (BBXRT). We have made use of the differing HRI bandpasses to construct images of Tycho in two spectral bands, o.7-1.8 keV and 1.8-4.5 keV. We find that the two images differ, with the harder image showing enhanced emission along much of the south, west, and north periphery. There appears to be enhanced soft emission in the interior and in one particular knot of emission in the southeast. Besides continuum (which we model here as thermal bremsstrahlung emission), we believe the hard image shows primarily the distribution of high-ionization Si and S K-shell lines which lie in the 1.8-2.6 keV band, while the softer image has contributions from Si as well as Fe XVII to Fe XXIV L-shell lines in the 0.7-1.4 keV band. Guided by the results of nonequilibrium ionization modeling of the BBXRT spectral data, we interpret the observed contrast in hard and soft X-ray emission in terms of variations in abundance, ionization timescale, and temperature. The most likely explanation for the spectral differences are spatial variations of the relative abundances of Si, S, and Fe.

Vancura, O.↗

An Evaluation of the Spectral Irradiance Data from the NSRDB

A recent effort by the National Renewable Energy Laboratory (NREL) has led to a new radiative transfer model, the Fast All-sky Radiation Model for Solar applications with Narrowband Irradiances on Tilted surfaces (FARMS-NIT), to efficiently compute spectral irradiances in the plane-of-array (POA). This model has been implemented in the National Solar Radiation Data Base (NSRDB) to provide photovoltaic (PV) resource in both narrowband and broadband wavelengths. This study conducts an evaluation of the spectral irradiances from the PV Resource dataset using surface-based observations at NREL’s Solar Radiation Research Laboratory (SRRL) and University of Oregon (UO). The results demonstrate that the PV resource has a generally good agreement with the long-term observations in both clear-sky and cloudy-sky conditions. Further research is needed to reduce the overestimation of visible irradiances in clear sky conditions and underestimation of near-infrared irradiances in cloudy-sky conditions.

14 SOLAR ENERGY↗

Recovering pointwise values of discontinuous data within spectral accuracy

The pointwise values of a function, f(x), can be accurately recovered either from its spectral or pseudospectral approximations, so that the accuracy solely depends on the local smoothness of f in the neighborhood of the point x. Most notably, given the equidistant function grid values, its intermediate point values are recovered within spectral accuracy, despite the possible presence of discontinuities scattered in the domain. (Recall that the usual spectral convergence rate decelerates otherwise to first order, throughout). To this end, a highly oscillatory smoothing kernel is employed in contrast to the more standard positive unit-mass mollifiers. In particular, post-processing of a stable Fourier method applied to hyperbolic equations with discontinuous data, recovers the exact solution modulo a spectrally small error. Numerical examples are presented.

Gottlieb, D.↗