Radio spectra of bright compact sources at z > 4.5

NASA Astrophysics Data System (ADS)

Coppejans, Rocco; van Velzen, Sjoert; Intema, Huib T.; Müller, Cornelia; Frey, Sándor; Coppejans, Deanne L.; Cseh, Dávid; Williams, Wendy L.; Falcke, Heino; Körding, Elmar G.; Orrú, Emanuela; Paragi, Zsolt; Gabányi, Krisztina É.

2017-05-01

High-redshift quasars are important to study galaxy and active galactic nuclei evolution, test cosmological models and study supermassive black hole growth. Optical searches for high-redshift sources have been very successful, but radio searches are not hampered by dust obscuration and should be more effective at finding sources at even higher redshifts. Identifying high-redshift sources based on radio data is, however, not trivial. Here we report on new multifrequency Giant Metrewave Radio Telescope observations of eight z > 4.5 sources previously studied at high angular resolution with very long baseline interferometry (VLBI). Combining these observations with those from the literature, we construct broad-band radio spectra of all 30 z > 4.5 sources that have been observed with VLBI. In the sample we found flat, steep and peaked spectra in approximately equal proportions. Despite several selection effects, we conclude that the z > 4.5 VLBI (and likely also non-VLBI) sources have diverse spectra and that only about a quarter of the sources in the sample have flat spectra. Previously, the majority of high-redshift radio sources were identified based on their ultrasteep spectra. Recently, a new method has been proposed to identify these objects based on their megahertz-peaked spectra. No method would have identified more than 18 per cent of the high-redshift sources in this sample. More effective methods are necessary to reliably identify complete samples of high-redshift sources based on radio data.

MixGF: Spectral Probabilities for Mixture Spectra from more than One Peptide*

PubMed Central

Wang, Jian; Bourne, Philip E.; Bandeira, Nuno

2014-01-01

In large-scale proteomic experiments, multiple peptide precursors are often cofragmented simultaneously in the same mixture tandem mass (MS/MS) spectrum. These spectra tend to elude current computational tools because of the ubiquitous assumption that each spectrum is generated from only one peptide. Therefore, tools that consider multiple peptide matches to each MS/MS spectrum can potentially improve the relatively low spectrum identification rate often observed in proteomics experiments. More importantly, data independent acquisition protocols promoting the cofragmentation of multiple precursors are emerging as alternative methods that can greatly improve the throughput of peptide identifications but their success also depends on the availability of algorithms to identify multiple peptides from each MS/MS spectrum. Here we address a fundamental question in the identification of mixture MS/MS spectra: determining the statistical significance of multiple peptides matched to a given MS/MS spectrum. We propose the MixGF generating function model to rigorously compute the statistical significance of peptide identifications for mixture spectra and show that this approach improves the sensitivity of current mixture spectra database search tools by a ≈30–390%. Analysis of multiple data sets with MixGF reveals that in complex biological samples the number of identified mixture spectra can be as high as 20% of all the identified spectra and the number of unique peptides identified only in mixture spectra can be up to 35.4% of those identified in single-peptide spectra. PMID:25225354

Ultraviolet Spectra of Two Magnetic White Dwarfs and Ultraviolet Spectra of Subluminous Objects Found in the Kiso Schmidt Survey and Ultraviolet Absorptions in the Spectra of DA White Dwarfds

NASA Technical Reports Server (NTRS)

Wegner, Gary A.

1988-01-01

Research under NASA Grant NAG5-287 has carried out a number of projects in conjunction with the International Ultraviolet Explorer (IUE) satellite. These include: (1) studies of the UV spectra of DA white dwarfs which show quasi-molecular bands of H2 and H2(+); (2) the peculiar star HR6560; (3) the UV spectra of two magnetic white dwarfs that also show the quasi-molecular features; (4) investigations of the UV spectra of subluminous stars, primarily identified from visual wavelength spectroscopy in the Kiso survey of UV excess stars, some of which show interesting metal lines in their UV spectra; and (5) completion of studies of UV spectra of DB stars. The main result of this research has been to further knowledge of the structure and compositions of subluminous stars which helps cast light on their formation and evolution.

Machine Learning Method for Pattern Recognition in Volcano Seismic Spectra

NASA Astrophysics Data System (ADS)

Radic, V.; Unglert, K.; Jellinek, M.

2016-12-01

Variations in the spectral content of volcano seismicity related to changes in volcanic activity are commonly identified manually in spectrograms. However, long time series of monitoring data at volcano observatories require tools to facilitate automated and rapid processing. Techniques such as Self-Organizing Maps (SOM), Principal Component Analysis (PCA) and clustering methods can help to quickly and automatically identify important patterns related to impending eruptions. In this study we develop and evaluate an algorithm applied on a set of synthetic volcano seismic spectra as well as observed spectra from Kılauea Volcano, Hawai`i. Our goal is to retrieve a set of known spectral patterns that are associated with dominant phases of volcanic tremor before, during, and after periods of volcanic unrest. The algorithm is based on training a SOM on the spectra and then identifying local maxima and minima on the SOM 'topography'. The topography is derived from the first two PCA modes so that the maxima represent the SOM patterns that carry most of the variance in the spectra. Patterns identified in this way reproduce the known set of spectra. Our results show that, regardless of the level of white noise in the spectra, the algorithm can accurately reproduce the characteristic spectral patterns and their occurrence in time. The ability to rapidly classify spectra of volcano seismic data without prior knowledge of the character of the seismicity at a given volcanic system holds great potential for real time or near-real time applications, and thus ultimately for eruption forecasting.

MixGF: spectral probabilities for mixture spectra from more than one peptide.

PubMed

Wang, Jian; Bourne, Philip E; Bandeira, Nuno

2014-12-01

In large-scale proteomic experiments, multiple peptide precursors are often cofragmented simultaneously in the same mixture tandem mass (MS/MS) spectrum. These spectra tend to elude current computational tools because of the ubiquitous assumption that each spectrum is generated from only one peptide. Therefore, tools that consider multiple peptide matches to each MS/MS spectrum can potentially improve the relatively low spectrum identification rate often observed in proteomics experiments. More importantly, data independent acquisition protocols promoting the cofragmentation of multiple precursors are emerging as alternative methods that can greatly improve the throughput of peptide identifications but their success also depends on the availability of algorithms to identify multiple peptides from each MS/MS spectrum. Here we address a fundamental question in the identification of mixture MS/MS spectra: determining the statistical significance of multiple peptides matched to a given MS/MS spectrum. We propose the MixGF generating function model to rigorously compute the statistical significance of peptide identifications for mixture spectra and show that this approach improves the sensitivity of current mixture spectra database search tools by a ≈30-390%. Analysis of multiple data sets with MixGF reveals that in complex biological samples the number of identified mixture spectra can be as high as 20% of all the identified spectra and the number of unique peptides identified only in mixture spectra can be up to 35.4% of those identified in single-peptide spectra. © 2014 by The American Society for Biochemistry and Molecular Biology, Inc.

Systolic Processor Array For Recognition Of Spectra

NASA Technical Reports Server (NTRS)

Chow, Edward T.; Peterson, John C.

1995-01-01

Spectral signatures of materials detected and identified quickly. Spectral Analysis Systolic Processor Array (SPA2) relatively inexpensive and satisfies need to analyze large, complex volume of multispectral data generated by imaging spectrometers to extract desired information: computational performance needed to do this in real time exceeds that of current supercomputers. Locates highly similar segments or contiguous subsegments in two different spectra at time. Compares sampled spectra from instruments with data base of spectral signatures of known materials. Computes and reports scores that express degrees of similarity between sampled and data-base spectra.

Identifying Young Kepler Planet Host Stars from Keck–HIRES Spectra of Lithium

NASA Astrophysics Data System (ADS)

Berger, Travis A.; Howard, Andrew W.; Boesgaard, Ann Merchant

2018-03-01

The lithium doublet at 6708 Å provides an age diagnostic for main sequence FGK dwarfs. We measured the abundance of lithium in 1305 stars with detected transiting planets from the Kepler mission using high-resolution spectroscopy. Our catalog of lithium measurements from this sample has a range of abundance from A(Li) = 3.11 ± 0.07 to an upper limit of ‑0.84 dex. For a magnitude-limited sample that comprises 960 of the 1305 stars, our Keck–HIRES spectra have a median signal-to-noise ratio of 45 per pixel at ∼6700 Å with spectral resolution \\tfrac{λ }{{{Δ }}λ } = R = 55,000. We identify 80 young stars that have A(Li) values greater than the Hyades at their respective effective temperatures; these stars are younger than ∼650 Myr, the approximate age of the Hyades. We then compare the distribution of A(Li) with planet size, multiplicity, orbital period, and insolation flux. We find larger planets preferentially in younger systems, with an A–D two-sided test p-value = 0.002, a > 3σ confidence that the older and younger planet samples do not come from the same parent distribution. This is consistent with planet inflation/photoevaporation at early ages. The other planet parameters (Kepler planet multiplicity, orbital period, and insolation flux) are uncorrelated with age. Based on observations obtained at the W. M. Keck Observatory, which is operated jointly by the University of California and the California Institute of Technology. Keck time has been granted by the University of Hawaii, the University of California, and Caltech.

Classification of specialty seed meals from NIR reflectance spectra

USDA-ARS?s Scientific Manuscript database

Near infrared reflectance spectroscopy was used to identify alternative seed meals proposed for food and feed formulations. Spectra were collected from cold pressed Camelina (Camelina sativa), Coriander (Coriandrum sativum), and Pennycress (Thlaspi arvense) meals. Additional spectra were collected ...

Comparison and Evaluation of Clustering Algorithms for Tandem Mass Spectra.

PubMed

Rieder, Vera; Schork, Karin U; Kerschke, Laura; Blank-Landeshammer, Bernhard; Sickmann, Albert; Rahnenführer, Jörg

2017-11-03

In proteomics, liquid chromatography-tandem mass spectrometry (LC-MS/MS) is established for identifying peptides and proteins. Duplicated spectra, that is, multiple spectra of the same peptide, occur both in single MS/MS runs and in large spectral libraries. Clustering tandem mass spectra is used to find consensus spectra, with manifold applications. First, it speeds up database searches, as performed for instance by Mascot. Second, it helps to identify novel peptides across species. Third, it is used for quality control to detect wrongly annotated spectra. We compare different clustering algorithms based on the cosine distance between spectra. CAST, MS-Cluster, and PRIDE Cluster are popular algorithms to cluster tandem mass spectra. We add well-known algorithms for large data sets, hierarchical clustering, DBSCAN, and connected components of a graph, as well as the new method N-Cluster. All algorithms are evaluated on real data with varied parameter settings. Cluster results are compared with each other and with peptide annotations based on validation measures such as purity. Quality control, regarding the detection of wrongly (un)annotated spectra, is discussed for exemplary resulting clusters. N-Cluster proves to be highly competitive. All clustering results benefit from the so-called DISMS2 filter that integrates additional information, for example, on precursor mass.

Component spectra extraction from terahertz measurements of unknown mixtures.

PubMed

Li, Xian; Hou, D B; Huang, P J; Cai, J H; Zhang, G X

2015-10-20

The aim of this work is to extract component spectra from unknown mixtures in the terahertz region. To that end, a method, hard modeling factor analysis (HMFA), was applied to resolve terahertz spectral matrices collected from the unknown mixtures. This method does not require any expertise of the user and allows the consideration of nonlinear effects such as peak variations or peak shifts. It describes the spectra using a peak-based nonlinear mathematic model and builds the component spectra automatically by recombination of the resolved peaks through correlation analysis. Meanwhile, modifications on the method were made to take the features of terahertz spectra into account and to deal with the artificial baseline problem that troubles the extraction process of some terahertz spectra. In order to validate the proposed method, simulated wideband terahertz spectra of binary and ternary systems and experimental terahertz absorption spectra of amino acids mixtures were tested. In each test, not only the number of pure components could be correctly predicted but also the identified pure spectra had a good similarity with the true spectra. Moreover, the proposed method associated the molecular motions with the component extraction, making the identification process more physically meaningful and interpretable compared to other methods. The results indicate that the HMFA method with the modifications can be a practical tool for identifying component terahertz spectra in completely unknown mixtures. This work reports the solution to this kind of problem in the terahertz region for the first time, to the best of the authors' knowledge, and represents a significant advance toward exploring physical or chemical mechanisms of unknown complex systems by terahertz spectroscopy.

New Fe i Level Energies and Line Identifications from Stellar Spectra. II. Initial Results from New Ultraviolet Spectra of Metal-poor Stars

DOE Office of Scientific and Technical Information (OSTI.GOV)

Peterson, Ruth C.; Kurucz, Robert L.; Ayres, Thomas R., E-mail: peterson@ucolick.org

2017-04-01

The Fe i spectrum is critical to many areas of astrophysics, yet many of the high-lying levels remain uncharacterized. To remedy this deficiency, Peterson and Kurucz identified Fe i lines in archival ultraviolet and optical spectra of metal-poor stars, whose warm temperatures favor moderate Fe i excitation. Sixty-five new levels were recovered, with 1500 detectable lines, including several bound levels in the ionization continuum of Fe i. Here, we extend the previous work by identifying 59 additional levels, with 1400 detectable lines, by incorporating new high-resolution UV spectra of warm metal-poor stars recently obtained by the Hubble Space Telescope Imagingmore » Spectrograph. We provide gf values for these transitions, both computed as well as adjusted to fit the stellar spectra. We also expand our spectral calculations to the infrared, confirming three levels by matching high-quality spectra of the Sun and two cool stars in the H -band. The predicted gf values suggest that an additional 3700 Fe i lines should be detectable in existing solar infrared spectra. Extending the empirical line identification work to the infrared would help confirm additional Fe i levels, as would new high-resolution UV spectra of metal-poor turnoff stars below 1900 Å.« less

New Fe I Level Energies and Line Identifications from Stellar Spectra. II. Initial Results from New Ultraviolet Spectra of Metal-poor Stars

NASA Astrophysics Data System (ADS)

Peterson, Ruth C.; Kurucz, Robert L.; Ayres, Thomas R.

2017-04-01

The Fe I spectrum is critical to many areas of astrophysics, yet many of the high-lying levels remain uncharacterized. To remedy this deficiency, Peterson & Kurucz identified Fe I lines in archival ultraviolet and optical spectra of metal-poor stars, whose warm temperatures favor moderate Fe I excitation. Sixty-five new levels were recovered, with 1500 detectable lines, including several bound levels in the ionization continuum of Fe I. Here, we extend the previous work by identifying 59 additional levels, with 1400 detectable lines, by incorporating new high-resolution UV spectra of warm metal-poor stars recently obtained by the Hubble Space Telescope Imaging Spectrograph. We provide gf values for these transitions, both computed as well as adjusted to fit the stellar spectra. We also expand our spectral calculations to the infrared, confirming three levels by matching high-quality spectra of the Sun and two cool stars in the H-band. The predicted gf values suggest that an additional 3700 Fe I lines should be detectable in existing solar infrared spectra. Extending the empirical line identification work to the infrared would help confirm additional Fe I levels, as would new high-resolution UV spectra of metal-poor turnoff stars below 1900 Å.

Efficient and optimized identification of generalized Maxwell viscoelastic relaxation spectra

PubMed Central

Babaei, Behzad; Davarian, Ali; Pryse, Kenneth M.; Elson, Elliot L.; Genin, Guy M.

2017-01-01

Viscoelastic relaxation spectra are essential for predicting and interpreting the mechanical responses of materials and structures. For biological tissues, these spectra must usually be estimated from viscoelastic relaxation tests. Interpreting viscoelastic relaxation tests is challenging because the inverse problem is expensive computationally. We present here an efficient algorithm that enables rapid identification of viscoelastic relaxation spectra. The algorithm was tested against trial data to characterize its robustness and identify its limitations and strengths. The algorithm was then applied to identify the viscoelastic response of reconstituted collagen, revealing an extensive distribution of viscoelastic time constants. PMID:26523785

Efficient and optimized identification of generalized Maxwell viscoelastic relaxation spectra.

PubMed

Babaei, Behzad; Davarian, Ali; Pryse, Kenneth M; Elson, Elliot L; Genin, Guy M

2015-03-01

Viscoelastic relaxation spectra are essential for predicting and interpreting the mechanical responses of materials and structures. For biological tissues, these spectra must usually be estimated from viscoelastic relaxation tests. Interpreting viscoelastic relaxation tests is challenging because the inverse problem is expensive computationally. We present here an efficient algorithm that enables rapid identification of viscoelastic relaxation spectra. The algorithm was tested against trial data to characterize its robustness and identify its limitations and strengths. The algorithm was then applied to identify the viscoelastic response of reconstituted collagen, revealing an extensive distribution of viscoelastic time constants. Copyright © 2015 Elsevier Ltd. All rights reserved.

ATMOS: Simulating molecular spectra towards the remote detection of biosignature gases

NASA Astrophysics Data System (ADS)

Sousa-Silva, Clara; Petkowski, Janusz; Seager, Sara

2018-01-01

The ability to identify molecules within spectral data is of importance for a variety of academic and industrial uses, in particular for the spectroscopic detection of life. A comprehensive analysis of any observational spectra requires information about the spectrum of each of its molecular components. However, knowledge of molecular spectra currently only exists for a few hundred molecules and, other than a handful of exceptions (e.g. water, NH3), most of their spectra are incomplete. Given the relatively low level of accuracy that observations often require, there is value in creating approximate models for the spectra of molecules, particularly for those about which we know very little or nothing at all. ATMOS (Approximate Theoretical MOlecular Spectra) can quickly provide spectral information for any given molecule, using a combination of experimental measurements, organic chemistry and quantum mechanics. ATMOS 1.0, presented here, can identify volatile molecules with significant spectral features in any given wavelength window within the infrared region and provide approximate spectra for thousands of gases.

Unassigned MS/MS Spectra: Who Am I?

PubMed

Pathan, Mohashin; Samuel, Monisha; Keerthikumar, Shivakumar; Mathivanan, Suresh

2017-01-01

Recent advances in high resolution tandem mass spectrometry (MS) has resulted in the accumulation of high quality data. Paralleled with these advances in instrumentation, bioinformatics software have been developed to analyze such quality datasets. In spite of these advances, data analysis in mass spectrometry still remains critical for protein identification. In addition, the complexity of the generated MS/MS spectra, unpredictable nature of peptide fragmentation, sequence annotation errors, and posttranslational modifications has impeded the protein identification process. In a typical MS data analysis, about 60 % of the MS/MS spectra remains unassigned. While some of these could attribute to the low quality of the MS/MS spectra, a proportion can be classified as high quality. Further analysis may reveal how much of the unassigned MS spectra attribute to search space, sequence annotation errors, mutations, and/or posttranslational modifications. In this chapter, the tools used to identify proteins and ways to assign unassigned tandem MS spectra are discussed.

Double-Resonance Facilitated Decomposion of Emission Spectra

NASA Astrophysics Data System (ADS)

Kato, Ryota; Ishikawa, Haruki

2016-06-01

Emission spectra provide us with rich information about the excited-state processes such as proton-transfer, charge-transfer and so on. In the cases that more than one excited states are involved, emission spectra from different excited states sometimes overlap and a decomposition of the overlapped spectra is desired. One of the methods to perform a decomposition is a time-resolved fluorescence technique. It uses a difference in time evolutions of components involved. However, in the gas-phase, a concentration of the sample is frequently too small to carry out this method. On the other hand, double-resonance technique is a very powerful tool to discriminate or identify a common species in the spectra in the gas-phase. Thus, in the present study, we applied the double-resonance technique to resolve the overlapped emission spectra. When transient IR absorption spectra of the excited state are available, we can label the population of the certain species by the IR excitation with a proper selection of the IR wavenumbers. Thus, we can obtain the emission spectra of labeled species by subtracting the emission spectra with IR labeling from that without IR. In the present study, we chose the charge-transfer emission spectra of cyanophenyldisilane (CPDS) as a test system. One of us reported that two charge-transfer (CT) states are involved in the intramolecular charge-transfer (ICT) process of CPDS-water cluster and recorded the transient IR spectra. As expected, we have succeeded in resolving the CT emission spectra of CPDS-water cluster by the double resonance facilitated decomposion technique. In the present paper, we will report the details of the experimental scheme and the results of the decomposition of the emission spectra. H. Ishikawa, et al., Chem. Phys. Phys. Chem., 9, 117 (2007).

Spectra-first feature analysis in clinical proteomics - A case study in renal cancer.

PubMed

Goh, Wilson Wen Bin; Wong, Limsoon

2016-10-01

In proteomics, useful signal may be unobserved or lost due to the lack of confident peptide-spectral matches. Selection of differential spectra, followed by associative peptide/protein mapping may be a complementary strategy for improving sensitivity and comprehensiveness of analysis (spectra-first paradigm). This approach is complementary to the standard approach where functional analysis is performed only on the finalized protein list assembled from identified peptides from the spectra (protein-first paradigm). Based on a case study of renal cancer, we introduce a simple spectra-binning approach, MZ-bin. We demonstrate that differential spectra feature selection using MZ-bin is class-discriminative and can trace relevant proteins via spectra associative mapping. Moreover, proteins identified in this manner are more biologically coherent than those selected directly from the finalized protein list. Analysis of constituent peptides per protein reveals high expression inconsistency, suggesting that the measured protein expressions are in fact, poor approximations of true protein levels. Moreover, analysis at the level of constituent peptides may provide higher resolution insight into the underlying biology: Via MZ-bin, we identified for the first time differential splice forms for the known renal cancer marker MAPT. We conclude that the spectra-first analysis paradigm is a complementary strategy to the traditional protein-first paradigm and can provide deeper level insight.

Calculation of ground vibration spectra from heavy military vehicles

NASA Astrophysics Data System (ADS)

Krylov, V. V.; Pickup, S.; McNuff, J.

2010-07-01

The demand for reliable autonomous systems capable to detect and identify heavy military vehicles becomes an important issue for UN peacekeeping forces in the current delicate political climate. A promising method of detection and identification is the one using the information extracted from ground vibration spectra generated by heavy military vehicles, often termed as their seismic signatures. This paper presents the results of the theoretical investigation of ground vibration spectra generated by heavy military vehicles, such as tanks and armed personnel carriers. A simple quarter car model is considered to identify the resulting dynamic forces applied from a vehicle to the ground. Then the obtained analytical expressions for vehicle dynamic forces are used for calculations of generated ground vibrations, predominantly Rayleigh surface waves, using Green's function method. A comparison of the obtained theoretical results with the published experimental data shows that analytical techniques based on the simplified quarter car vehicle model are capable of producing ground vibration spectra of heavy military vehicles that reproduce basic properties of experimental spectra.

Low-Resolution Near-infrared Stellar Spectra Observed by the Cosmic Infrared Background Experiment (CIBER)

NASA Astrophysics Data System (ADS)

Kim, Min Gyu; Lee, Hyung Mok; Arai, Toshiaki; Bock, James; Cooray, Asantha; Jeong, Woong-Seob; Kim, Seong Jin; Korngut, Phillip; Lanz, Alicia; Lee, Dae Hee; Lee, Myung Gyoon; Matsumoto, Toshio; Matsuura, Shuji; Nam, Uk Won; Onishi, Yosuke; Shirahata, Mai; Smidt, Joseph; Tsumura, Kohji; Yamamura, Issei; Zemcov, Michael

2017-02-01

We present near-infrared (0.8-1.8 μm) spectra of 105 bright ({m}J < 10) stars observed with the low-resolution spectrometer on the rocket-borne Cosmic Infrared Background Experiment. As our observations are performed above the Earth's atmosphere, our spectra are free from telluric contamination, which makes them a unique resource for near-infrared spectral calibration. Two-Micron All-Sky Survey photometry information is used to identify cross-matched stars after reduction and extraction of the spectra. We identify the spectral types of the observed stars by comparing them with spectral templates from the Infrared Telescope Facility library. All the observed spectra are consistent with late F to M stellar spectral types, and we identify various infrared absorption lines.

Wavelet theory applied to the study of spectra of trans-Neptunian objects

NASA Astrophysics Data System (ADS)

Souza-Feliciano, A. C.; Alvarez-Candal, A.; Jiménez-Teja, Y.

2018-06-01

Context. Reflection spectroscopy in the near-infrared (NIR) is used to investigate the surface composition of trans-Neptunian objects (TNOs). In general, these spectra are difficult to interpret due to the low apparent brightness of the TNOs, causing low signal-to-noise ratio even in spectra obtained with the largest telescopes available on Earth, making it necessary to use filtering techniques to analyze and interpret them. Aims: The purpose of this paper is to present a methodology to analyze the spectra of TNOs. Specifically, our aim was to filter these spectra in the best possible way: maximizing noise removal, while minimizing the loss of signal. Methods: We used wavelets to filter the spectra. Wavelets are a mathematical tool that decompose the signal into its constituent parts, allowing us to analyze the data in different areas of frequencies with the resolution of each component tied to its scale. To check the reliability of our method, we compared the filtered spectra with the spectra of water and methanol ices to identify some common structures between them. Results: Of the 50 TNOs in our sample, we identify traces of water ices and methanol in the spectra of several of them, some with previous reports, while for other objects there were no previous reports. Conclusions: We conclude that the wavelet technique is successful in filtering spectra of TNOs.

An Approach for Peptide Identification by De Novo Sequencing of Mixture Spectra.

PubMed

Liu, Yi; Ma, Bin; Zhang, Kaizhong; Lajoie, Gilles

2017-01-01

Mixture spectra occur quite frequently in a typical wet-lab mass spectrometry experiment, which result from the concurrent fragmentation of multiple precursors. The ability to efficiently and confidently identify mixture spectra is essential to alleviate the existent bottleneck of low mass spectra identification rate. However, most of the traditional computational methods are not suitable for interpreting mixture spectra, because they still take the assumption that the acquired spectra come from the fragmentation of a single precursor. In this manuscript, we formulate the mixture spectra de novo sequencing problem mathematically, and propose a dynamic programming algorithm for the problem. Additionally, we use both simulated and real mixture spectra data sets to verify the merits of the proposed algorithm.

Identified hadron transverse momentum spectra in Au+Au collisions at sNN=62.4 GeV

NASA Astrophysics Data System (ADS)

Back, B. B.; Baker, M. D.; Ballintijn, M.; Barton, D. S.; Betts, R. R.; Bickley, A. A.; Bindel, R.; Busza, W.; Carroll, A.; Chai, Z.; Decowski, M. P.; García, E.; Gburek, T.; George, N.; Gulbrandsen, K.; Halliwell, C.; Hamblen, J.; Hauer, M.; Henderson, C.; Hofman, D. J.; Hollis, R. S.; Hołyński, R.; Holzman, B.; Iordanova, A.; Johnson, E.; Kane, J. L.; Khan, N.; Kulinich, P.; Kuo, C. M.; Lin, W. T.; Manly, S.; Mignerey, A. C.; Nouicer, R.; Olszewski, A.; Pak, R.; Reed, C.; Roland, C.; Roland, G.; Sagerer, J.; Seals, H.; Sedykh, I.; Smith, C. E.; Stankiewicz, M. A.; Steinberg, P.; Stephans, G. S. F.; Sukhanov, A.; Tonjes, M. B.; Trzupek, A.; Vale, C.; Nieuwenhuizen, G. J. Van; Vaurynovich, S. S.; Verdier, R.; Veres, G. I.; Wenger, E.; Wolfs, F. L. H.; Wosiek, B.; Woźniak, K.; Wysłouch, B.

2007-02-01

Transverse momentum spectra of pions, kaons, protons, and antiprotons from Au+Au collisions at sNN = 62.4 GeV have been measured by the PHOBOS experiment at the Relativistic Heavy Ion Collider at Brookhaven National Laboratory. The identification of particles relies on three different methods: low momentum particles stopping in the first detector layers; the specific energy loss (dE/dx) in the silicon spectrometer, and time-of-flight measurement. These methods cover the transverse momentum ranges 0.03 0.2, 0.2 1.0, and 0.5 3.0 GeV/c, respectively. Baryons are found to have substantially harder transverse momentum spectra than mesons. The pT region in which the proton to pion ratio reaches unity in central Au+Au collisions at sNN = 62.4 GeV fits into a smooth trend as a function of collision energy. At low transverse mass, the spectra of various species exhibit a significant deviation from transverse mass scaling. The observed particle yields at very low pT are comparable to extrapolations from higher pT for kaons, protons and antiprotons. By comparing our results to Au+Au collisions at sNN = 200 GeV, we conclude that the net proton yield at midrapidity is proportional to the number of participant nucleons in the collision.

Spectroscopic identification of individual fluorophores using photoluminescence excitation spectra.

PubMed

Czerski, J; Colomb, W; Cannataro, F; Sarkar, S K

2018-01-25

The identity of a fluorophore can be ambiguous if other fluorophores or nonspecific fluorescent impurities have overlapping emission spectra. The presence of overlapping spectra makes it difficult to differentiate fluorescent species using discrete detection channels and unmixing of spectra. The unique absorption and emission signatures of fluorophores provide an opportunity for spectroscopic identification. However, absorption spectroscopy may be affected by scattering, whereas fluorescence emission spectroscopy suffers from signal loss by gratings or other dispersive optics. Photoluminescence excitation spectra, where excitation is varied and emission is detected at a fixed wavelength, allows hyperspectral imaging with a single emission filter for high signal-to-background ratio without any moving optics on the emission side. We report a high throughput method for measuring the photoluminescence excitation spectra of individual fluorophores using a tunable supercontinuum laser and prism-type total internal reflection fluorescence microscope. We used the system to measure and sort the photoluminescence excitation spectra of individual Alexa dyes, fluorescent nanodiamonds (FNDs), and fluorescent polystyrene beads. We used a Gaussian mixture model with maximum likelihood estimation to objectively separate the spectra. Finally, we spectroscopically identified different species of fluorescent nanodiamonds with overlapping spectra and characterized the heterogeneity of fluorescent nanodiamonds of varying size. © 2018 The Authors Journal of Microscopy © 2018 Royal Microscopical Society.

Protein Identification Using Top-Down Spectra*

PubMed Central

Liu, Xiaowen; Sirotkin, Yakov; Shen, Yufeng; Anderson, Gordon; Tsai, Yihsuan S.; Ting, Ying S.; Goodlett, David R.; Smith, Richard D.; Bafna, Vineet; Pevzner, Pavel A.

2012-01-01

In the last two years, because of advances in protein separation and mass spectrometry, top-down mass spectrometry moved from analyzing single proteins to analyzing complex samples and identifying hundreds and even thousands of proteins. However, computational tools for database search of top-down spectra against protein databases are still in their infancy. We describe MS-Align+, a fast algorithm for top-down protein identification based on spectral alignment that enables searches for unexpected post-translational modifications. We also propose a method for evaluating statistical significance of top-down protein identifications and further benchmark various software tools on two top-down data sets from Saccharomyces cerevisiae and Salmonella typhimurium. We demonstrate that MS-Align+ significantly increases the number of identified spectra as compared with MASCOT and OMSSA on both data sets. Although MS-Align+ and ProSightPC have similar performance on the Salmonella typhimurium data set, MS-Align+ outperforms ProSightPC on the (more complex) Saccharomyces cerevisiae data set. PMID:22027200

Protein assignments without peak lists using higher-order spectra.

PubMed

Benison, Gregory; Berkholz, Donald S; Barbar, Elisar

2007-12-01

Despite advances in automating the generation and manipulation of peak lists for assigning biomolecules, there are well-known advantages to working directly with spectra: the eye is still superior to computer algorithms when it comes to picking out peak relationships from contour plots in the presence of confounding factors such as noise, overlap, and spectral artifacts. Here, we present constructs called higher-order spectra for identifying, through direct visual examination, many of the same relationships typically identified by searching peak lists, making them another addition to the set of tools (alongside peak picking and automated assignment) that can be used to solve the assignment problem. The technique is useful for searching for correlated peaks in any spectrum type. Application of this technique to novel, complete sequential assignment of two proteins (AhpFn and IC74(84-143)) is demonstrated. The program "burrow-owl" for the generation and display of higher-order spectra is available at (http://sourceforge.net/projects/burrow-owl) or from the authors.

Spectra of Angrites and Possible Parent Bodies

NASA Technical Reports Server (NTRS)

Burbine, T. H.; McCoy, T. J.; Binzel, R. P.

2001-01-01

One meteorite class where very little progress has been made in identifying possible parent bodies is the angrites. We have obtained spectra of two new angrites (D'Orbigny and Sahara 99555). Additional information is contained in the original extended abstract.

Discovery and characterization of 3000+ main-sequence binaries from APOGEE spectra

NASA Astrophysics Data System (ADS)

El-Badry, Kareem; Ting, Yuan-Sen; Rix, Hans-Walter; Quataert, Eliot; Weisz, Daniel R.; Cargile, Phillip; Conroy, Charlie; Hogg, David W.; Bergemann, Maria; Liu, Chao

2018-05-01

We develop a data-driven spectral model for identifying and characterizing spatially unresolved multiple-star systems and apply it to APOGEE DR13 spectra of main-sequence stars. Binaries and triples are identified as targets whose spectra can be significantly better fit by a superposition of two or three model spectra, drawn from the same isochrone, than any single-star model. From an initial sample of ˜20 000 main-sequence targets, we identify ˜2500 binaries in which both the primary and secondary stars contribute detectably to the spectrum, simultaneously fitting for the velocities and stellar parameters of both components. We additionally identify and fit ˜200 triple systems, as well as ˜700 velocity-variable systems in which the secondary does not contribute detectably to the spectrum. Our model simplifies the process of simultaneously fitting single- or multi-epoch spectra with composite models and does not depend on a velocity offset between the two components of a binary, making it sensitive to traditionally undetectable systems with periods of hundreds or thousands of years. In agreement with conventional expectations, almost all the spectrally identified binaries with measured parallaxes fall above the main sequence in the colour-magnitude diagram. We find excellent agreement between spectrally and dynamically inferred mass ratios for the ˜600 binaries in which a dynamical mass ratio can be measured from multi-epoch radial velocities. We obtain full orbital solutions for 64 systems, including 14 close binaries within hierarchical triples. We make available catalogues of stellar parameters, abundances, mass ratios, and orbital parameters.

Fast tandem mass spectra-based protein identification regardless of the number of spectra or potential modifications examined.

PubMed

Falkner, Jayson; Andrews, Philip

2005-05-15

Comparing tandem mass spectra (MSMS) against a known dataset of protein sequences is a common method for identifying unknown proteins; however, the processing of MSMS by current software often limits certain applications, including comprehensive coverage of post-translational modifications, non-specific searches and real-time searches to allow result-dependent instrument control. This problem deserves attention as new mass spectrometers provide the ability for higher throughput and as known protein datasets rapidly grow in size. New software algorithms need to be devised in order to address the performance issues of conventional MSMS protein dataset-based protein identification. This paper describes a novel algorithm based on converting a collection of monoisotopic, centroided spectra to a new data structure, named 'peptide finite state machine' (PFSM), which may be used to rapidly search a known dataset of protein sequences, regardless of the number of spectra searched or the number of potential modifications examined. The algorithm is verified using a set of commercially available tryptic digest protein standards analyzed using an ABI 4700 MALDI TOFTOF mass spectrometer, and a free, open source PFSM implementation. It is illustrated that a PFSM can accurately search large collections of spectra against large datasets of protein sequences (e.g. NCBI nr) using a regular desktop PC; however, this paper only details the method for identifying peptide and subsequently protein candidates from a dataset of known protein sequences. The concept of using a PFSM as a peptide pre-screening technique for MSMS-based search engines is validated by using PFSM with Mascot and XTandem. Complete source code, documentation and examples for the reference PFSM implementation are freely available at the Proteome Commons, http://www.proteomecommons.org and source code may be used both commercially and non-commercially as long as the original authors are credited for their work.

Determination of the optical absorption spectra of thin layers from their photoacoustic spectra

NASA Astrophysics Data System (ADS)

Bychto, Leszek; Maliński, Mirosław; Patryn, Aleksy; Tivanov, Mikhail; Gremenok, Valery

2018-05-01

This paper presents a new method for computations of the optical absorption coefficient spectra from the normalized photoacoustic amplitude spectra of thin semiconductor samples deposited on the optically transparent and thermally thick substrates. This method was tested on CuIn(Te0.7Se0.3)2 thin films. From the normalized photoacoustic amplitude spectra, the optical absorption coefficient spectra were computed with the new formula as also with the numerical iterative method. From these spectra, the value of the energy gap of the thin film material and the type of the optical transitions were determined. From the experimental optical transmission spectra, the optical absorption coefficient spectra were computed too, and compared with the optical absorption coefficient spectra obtained from photoacoustic spectra.

Guide to solar reference spectra and irradiance models

NASA Astrophysics Data System (ADS)

Tobiska, W. Kent

The international standard for determining solar irradiances was published by the International Standards Organization (ISO) in May 2007. The document, ISO 21348 Space Environment (natural and artificial) - Process for determining solar irradiances, describes the process for representing solar irradiances. We report on the next progression of standards work, i.e., the development of a guide that identifies solar reference spectra and irradiance models for use in engineering design or scientific research. This document will be produced as an AIAA Guideline and ISO Technical Report. It will describe the content of the reference spectra and models, uncertainties and limitations, technical basis, data bases from which the reference spectra and models are formed, publication references, and sources of computer code for reference spectra and solar irradiance models, including those which provide spectrally-resolved lines as well as solar indices and proxies and which are generally recognized in the solar sciences. The document is intended to assist aircraft and space vehicle designers and developers, heliophysicists, geophysicists, aeronomers, meteorologists, and climatologists in understanding available models, comparing sources of data, and interpreting engineering and scientific results based on different solar reference spectra and irradiance models.

Vibronic spectra of Cu(2+) in ZnTe

NASA Technical Reports Server (NTRS)

Volz, M. P.; Su, C.-H.; Lehoczky, S. L.; Szofran, F. R.

1992-01-01

Infrared-absorption spectra of substitutional Cu(2+) ions in ZnTe have been measured at 4.6 K. Several distinct absorption peaks are observed between 800 and 2000/cm. Absorption peaks at 1002 and 1069/cm are identified as zero-phonon lines arising from 2T2-2E transitions. Between 1069 and 2000/cm, several sets of sharp absorption lines are seen to recur regularly at an interval of 210/cm, corresponding to the LO phonon energy. Within each set distinct vibronic sidebands that cannot be identified with critical-point energies of TA, LA, TO or LO phonon modes are observed. A dynamic Jahn-Teller effect, involving coupling between a single-phonon mode and the electronic states of the 2E level, is proposed to account for the observed spectra.

First-principles study of the infrared spectra of the ice Ih (0001) surface

DOE PAGES

Pham, T. Anh; Huang, P.; Schwegler, E.; ...

2012-08-22

Here, we present a study of the infrared (IR) spectra of the (0001) deuterated ice surface based on first-principles molecular dynamics simulations. The computed spectra show a good agreement with available experimental IR measurements. We identified the bonding configurations associated with specific features in the spectra, allowing us to provide a detailed interpretation of IR signals. We computed the spectra of several proton ordered and disordered models of the (0001) surface of ice, and we found that IR spectra do not appear to be a sensitive probe of the microscopic arrangement of protons at ice surfaces.

Correlation Functions Aid Analyses Of Spectra

NASA Technical Reports Server (NTRS)

Beer, Reinhard; Norton, Robert H., Jr.

1989-01-01

New uses found for correlation functions in analyses of spectra. In approach combining elements of both pattern-recognition and traditional spectral-analysis techniques, spectral lines identified in data appear useless at first glance because they are dominated by noise. New approach particularly useful in measurement of concentrations of rare species of molecules in atmosphere.

Background noise spectra of global seismic stations

DOE Office of Scientific and Technical Information (OSTI.GOV)

Wada, M.M.; Claassen, J.P.

1996-08-01

Over an extended period of time station noise spectra were collected from various sources for use in estimating the detection and location performance of global networks of seismic stations. As the database of noise spectra enlarged and duplicate entries became available, an effort was mounted to more carefully select station noise spectra while discarding others. This report discusses the methodology and criteria by which the noise spectra were selected. It also identifies and illustrates the station noise spectra which survived the selection process and which currently contribute to the modeling efforts. The resulting catalog of noise statistics not only benefitsmore » those who model network performance but also those who wish to select stations on the basis of their noise level as may occur in designing networks or in selecting seismological data for analysis on the basis of station noise level. In view of the various ways by which station noise were estimated by the different contributors, it is advisable that future efforts which predict network performance have available station noise data and spectral estimation methods which are compatible with the statistics underlying seismic noise. This appropriately requires (1) averaging noise over seasonal and/or diurnal cycles, (2) averaging noise over time intervals comparable to those employed by actual detectors, and (3) using logarithmic measures of the noise.« less

MaRaCluster: A Fragment Rarity Metric for Clustering Fragment Spectra in Shotgun Proteomics.

PubMed

The, Matthew; Käll, Lukas

2016-03-04

Shotgun proteomics experiments generate large amounts of fragment spectra as primary data, normally with high redundancy between and within experiments. Here, we have devised a clustering technique to identify fragment spectra stemming from the same species of peptide. This is a powerful alternative method to traditional search engines for analyzing spectra, specifically useful for larger scale mass spectrometry studies. As an aid in this process, we propose a distance calculation relying on the rarity of experimental fragment peaks, following the intuition that peaks shared by only a few spectra offer more evidence than peaks shared by a large number of spectra. We used this distance calculation and a complete-linkage scheme to cluster data from a recent large-scale mass spectrometry-based study. The clusterings produced by our method have up to 40% more identified peptides for their consensus spectra compared to those produced by the previous state-of-the-art method. We see that our method would advance the construction of spectral libraries as well as serve as a tool for mining large sets of fragment spectra. The source code and Ubuntu binary packages are available at https://github.com/statisticalbiotechnology/maracluster (under an Apache 2.0 license).

The structure of BPS spectra

NASA Astrophysics Data System (ADS)

Longhi, Pietro

In this thesis we develop and apply novel techniques for analyzing BPS spectra of supersymmetric quantum field theories of class S. By a combination of wall-crossing, spectral networks and quiver methods we explore the BPS spectra of higher rank four-dimensional N = 2 super Yang-Mills, uncovering surprising new phenomena. Focusing on the SU(3) case, we prove the existence of wild BPS spectra in field theory, featuring BPS states of higher spin whose degeneracies grow exponentially with the energy. The occurrence of wild BPS states is surprising because it appears to be in tension with physical expectations on the behavior of the entropy as a function of the energy scale. The solution to this puzzle comes from realizing that the size of wild BPS states grows rapidly with their mass, and carefully analyzing the volume-dependence of the entropy of BPS states. We also find some interesting structures underlying wild BPS spectra, such as a Regge-like relation between the maximal spin of a BPS multiplet and the square of its mass, and the existence of a universal asymptotic distribution of spin-j irreps within a multiplet of given charge. We also extend the spectral networks construction by introducing a refinement in the topological classification of 2d-4d BPS states, and identifying their spin with a topological invariant known as the "writhe of soliton paths". A careful analysis of the 2d-4d wall-crossing behavior of this refined data reveals that it is described by motivic Kontsevich-Soibelman transformations, controlled by the Protected Spin Character, a protected deformation of the BPS index encoding the spin of BPS states. Our construction opens the way for the systematic study of refined BPS spectra in class S theories. We apply it to several examples, including ones featuring wild BPS spectra, where we find an interesting relation between spectral networks and certain functional equations. For class S theories of A 1 type, we derive an alternative technique for

Multispectra CWT-based algorithm (MCWT) in mass spectra for peak extraction.

PubMed

Hsueh, Huey-Miin; Kuo, Hsun-Chih; Tsai, Chen-An

2008-01-01

An important objective in mass spectrometry (MS) is to identify a set of biomarkers that can be used to potentially distinguish patients between distinct treatments (or conditions) from tens or hundreds of spectra. A common two-step approach involving peak extraction and quantification is employed to identify the features of scientific interest. The selected features are then used for further investigation to understand underlying biological mechanism of individual protein or for development of genomic biomarkers to early diagnosis. However, the use of inadequate or ineffective peak detection and peak alignment algorithms in peak extraction step may lead to a high rate of false positives. Also, it is crucial to reduce the false positive rate in detecting biomarkers from ten or hundreds of spectra. Here a new procedure is introduced for feature extraction in mass spectrometry data that extends the continuous wavelet transform-based (CWT-based) algorithm to multiple spectra. The proposed multispectra CWT-based algorithm (MCWT) not only can perform peak detection for multiple spectra but also carry out peak alignment at the same time. The author' MCWT algorithm constructs a reference, which integrates information of multiple raw spectra, for feature extraction. The algorithm is applied to a SELDI-TOF mass spectra data set provided by CAMDA 2006 with known polypeptide m/z positions. This new approach is easy to implement and it outperforms the existing peak extraction method from the Bioconductor PROcess package.

The AMBRE Project: Stellar parameterisation of the ESO:FEROS archived spectra

NASA Astrophysics Data System (ADS)

Worley, C. C.; de Laverny, P.; Recio-Blanco, A.; Hill, V.; Bijaoui, A.; Ordenovic, C.

2012-06-01

Context. The AMBRE Project is a collaboration between the European Southern Observatory (ESO) and the Observatoire de la Côte d'Azur (OCA) that has been established in order to carry out the determination of stellar atmospheric parameters for the archived spectra of four ESO spectrographs. Aims: The analysis of the FEROS archived spectra for their stellar parameters (effective temperatures, surface gravities, global metallicities, alpha element to iron ratios and radial velocities) has been completed in the first phase of the AMBRE Project. From the complete ESO:FEROS archive dataset that was received, a total of 21 551 scientific spectra have been identified, covering the period 2005 to 2010. These spectra correspond to 6285 stars. Methods: The determination of the stellar parameters was carried out using the stellar parameterisation algorithm, MATISSE (MATrix Inversion for Spectral SynthEsis), which has been developed at OCA to be used in the analysis of large scale spectroscopic studies in galactic archaeology. An analysis pipeline has been constructed that integrates spectral normalisation, cleaning and radial velocity correction procedures in order that the FEROS spectra could be analysed automatically with MATISSE to obtain the stellar parameters. The synthetic grid against which the MATISSE analysis is carried out is currently constrained to parameters of FGKM stars only. Results: Stellar atmospheric parameters, effective temperature, surface gravity, metallicity and alpha element abundances, were determined for 6508 (30.2%) of the FEROS archived spectra (~3087 stars). Radial velocities were determined for 11 963 (56%) of the archived spectra. 2370 (11%) spectra could not be analysed within the pipeline due to very low signal-to-noise ratios or missing spectral orders. 12 673 spectra (58.8%) were analysed in the pipeline but their parameters were discarded based on quality criteria and error analysis determined within the automated process. The majority of

THz spectra of 1,4-naphthoquinones and its four derivatives

NASA Astrophysics Data System (ADS)

Wang, Weining; Li, Hongqi; Luo, Xiang; Zeng, Xiaoni

2008-03-01

Recently some naphthoquinone derivatives have been found with anticancer or other therapeutic properties, but also have some negative side effects. Numerous research projects have been conducted to investigate their properties and therapeutic mechanisms. With Terahertz Time-Domain Spectroscopy (THz-TDS), we have successfully obtained THz spectra of 1,4-naphthoquinone and its four derivatives in a series of naphthazarin - juglone - 1,4-naphthoquinone - menadione - plumbagin, in the range between 0.2 and 2.4~2.8 THz. Although these molecules are almost identical to each other, they have very distinctive THz spectra so that they can be identified much more easily than using conventional spectroscopy. We have comparatively analyzed their THz spectra, and found some possible correlations between THz spectra and molecular structures. These THz spectra cannot only be used as spectral fingerprint, but also provide us their conformational properties that can be used in study of their interaction with biomolecules to reveal their pharmaceutical mechanisms.

Spectra library assisted de novo peptide sequencing for HCD and ETD spectra pairs.

PubMed

Yan, Yan; Zhang, Kaizhong

2016-12-23

De novo peptide sequencing via tandem mass spectrometry (MS/MS) has been developed rapidly in recent years. With the use of spectra pairs from the same peptide under different fragmentation modes, performance of de novo sequencing is greatly improved. Currently, with large amount of spectra sequenced everyday, spectra libraries containing tens of thousands of annotated experimental MS/MS spectra become available. These libraries provide information of the spectra properties, thus have the potential to be used with de novo sequencing to improve its performance. In this study, an improved de novo sequencing method assisted with spectra library is proposed. It uses spectra libraries as training datasets and introduces significant scores of the features used in our previous de novo sequencing method for HCD and ETD spectra pairs. Two pairs of HCD and ETD spectral datasets were used to test the performance of the proposed method and our previous method. The results show that this proposed method achieves better sequencing accuracy with higher ranked correct sequences and less computational time. This paper proposed an advanced de novo sequencing method for HCD and ETD spectra pair and used information from spectra libraries and significant improved previous similar methods.

Cancer detection based on Raman spectra super-paramagnetic clustering

NASA Astrophysics Data System (ADS)

González-Solís, José Luis; Guizar-Ruiz, Juan Ignacio; Martínez-Espinosa, Juan Carlos; Martínez-Zerega, Brenda Esmeralda; Juárez-López, Héctor Alfonso; Vargas-Rodríguez, Héctor; Gallegos-Infante, Luis Armando; González-Silva, Ricardo Armando; Espinoza-Padilla, Pedro Basilio; Palomares-Anda, Pascual

2016-08-01

The clustering of Raman spectra of serum sample is analyzed using the super-paramagnetic clustering technique based in the Potts spin model. We investigated the clustering of biochemical networks by using Raman data that define edge lengths in the network, and where the interactions are functions of the Raman spectra's individual band intensities. For this study, we used two groups of 58 and 102 control Raman spectra and the intensities of 160, 150 and 42 Raman spectra of serum samples from breast and cervical cancer and leukemia patients, respectively. The spectra were collected from patients from different hospitals from Mexico. By using super-paramagnetic clustering technique, we identified the most natural and compact clusters allowing us to discriminate the control and cancer patients. A special interest was the leukemia case where its nearly hierarchical observed structure allowed the identification of the patients's leukemia type. The goal of this study is to apply a model of statistical physics, as the super-paramagnetic, to find these natural clusters that allow us to design a cancer detection method. To the best of our knowledge, this is the first report of preliminary results evaluating the usefulness of super-paramagnetic clustering in the discipline of spectroscopy where it is used for classification of spectra.

Real-Time Detection Method And System For Identifying Individual Aerosol Particles

DOEpatents

Gard, Eric Evan; Fergenson, David Philip

2005-10-25

A method and system of identifying individual aerosol particles in real time. Sample aerosol particles are compared against and identified with substantially matching known particle types by producing positive and negative test spectra of an individual aerosol particle using a bipolar single particle mass spectrometer. Each test spectrum is compared to spectra of the same respective polarity in a database of predetermined positive and negative spectra for known particle types and a set of substantially matching spectra is obtained. Finally the identity of the individual aerosol particle is determined from the set of substantially matching spectra by determining a best matching one of the known particle types having both a substantially matching positive spectrum and a substantially matching negative spectrum associated with the best matching known particle type.

Dereplication of peptidic natural products through database search of mass spectra

PubMed Central

Mohimani, Hosein; Gurevich, Alexey; Mikheenko, Alla; Garg, Neha; Nothias, Louis-Felix; Ninomiya, Akihiro; Takada, Kentaro; Dorrestein, Pieter C.; Pevzner, Pavel A.

2016-01-01

Peptidic Natural Products (PNPs) are widely used compounds that include many antibiotics and a variety of other bioactive peptides. While recent breakthroughs in PNP discovery raised the challenge of developing new algorithms for their analysis, identification of PNPs via database search of tandem mass spectra remains an open problem. To address this problem, natural product researchers utilize dereplication strategies that identify known PNPs and lead to the discovery of new ones even in cases when the reference spectra are not present in existing spectral libraries. DEREPLICATOR is a new dereplication algorithm that enabled high-throughput PNP identification and that is compatible with large-scale mass spectrometry-based screening platforms for natural product discovery. After searching nearly one hundred million tandem mass spectra in the Global Natural Products Social (GNPS) molecular networking infrastructure, DEREPLICATOR identified an order of magnitude more PNPs (and their new variants) than any previous dereplication efforts. PMID:27820803

Reflectance spectra of Fe(2+)-Mg(2+) disordered pyroxenes: Implications to remote-sensed spectra of planetary surfaces

NASA Technical Reports Server (NTRS)

Burns, Roger G.; Besancon, James R.; Pratt, Stephen F.

1991-01-01

The reflectance spectra of Fe(2+)-Mg(2+) disordered orthopyroxenes are relevant to surfaces of terrestrial planets onto which basaltic magma has been extruded. If cooling rates of basalt lava flows were fast, equilibrium iron intersite partitioning may not have been achieved so that abnormal enrichments of Fe(2+) ions in M1 sites would occur. The two intense pyroxene Fe(2+) site CF bands in the 1 micron and 2 micron regions would continue to dominate the the reflectance spectra so that the pyroxene composition and structure type would be readily identified in telescopic spectral profiles. However, abnormal intensification of the Fe(2+)/M1 site CF band at 1.20 microns could lead to the false identification of olivine in remote sensed spectra because in pyroxene-olivine mixtures the inflection around 1.20 microns is the only spectral feature for detecting the presence of olivine. The identification of iron-bearing plagioclase feldspars, too, would be obscured by the pyroxene Fe(2+)/M1 site CF band at 1.20 microns. Such interference would be a major problem if in situ reflectance spectra could be measured on the surface of Venus where ambient temperatures are as high as 475 C. Disordering of Fe(2+) and Mg(2+) ions comparable to that in the orthopyroxenes used in this spectral chemical study might be expected in low Ca pyroxenes occurring on the Venusian surface. Researchers conclude that Fe(2+)/M1 site spectral features need to be carefully assessed in remote-sensed spectra before deductions are made about the presence of olivine on planetary surfaces.

Effects of Space Weathering on Reflectance Spectra of Ureilites: First Studies

NASA Technical Reports Server (NTRS)

Goodrich, C. A.; Gillis-Davis, J.; Cloutis, E.; Applin, D.; Takir, D.; Hibbitts, C.; Christoffersen, R.; Fries, M.; Klima, R.; Decker, S.

2018-01-01

Ureilites are differentiated meteorites (ultramafic rocks interpreted to be mantle residues) that contain as much carbon as the most carbon-rich carbonaceous chondrites (CCs). Reflectance spectra of ureilites are similar to those of some CCs. Hence, ureilitic asteroids may accidentally be categorized as primitive because their spectra could resemble those of C-complex asteroids, which are thought to be CC-like. We began spectral studies of progressively laser-weathered ureilites with the goals of predicting UV-VIS-IR spectra of ureilitic asteroids, and identifying features that could distinguish differentiated from primitive dark asteroids. Space weathering has not previously been studied for ureilites, and, based on space weathering studies of CCs and other C-rich materials, it could significantly alter their reflectance spectra.

Mid-infrared spectra of comet nuclei

NASA Astrophysics Data System (ADS)

Kelley, Michael S. P.; Woodward, Charles E.; Gehrz, Robert D.; Reach, William T.; Harker, David E.

2017-03-01

Comet nuclei and D-type asteroids have several similarities at optical and near-IR wavelengths, including near-featureless red reflectance spectra, and low albedos. Mineral identifications based on these characteristics are fraught with degeneracies, although some general trends can be identified. In contrast, spectral emissivity features in the mid-infrared provide important compositional information that might not otherwise be achievable. Jovian Trojan D-type asteroids have emissivity features strikingly similar to comet comae, suggesting that they have the same compositions and that the surfaces of the Trojans are highly porous. However, a direct comparison between a comet and asteroid surface has not been possible due to the paucity of spectra of comet nuclei at mid-infrared wavelengths. We present 5-35 μm thermal emission spectra of comets 10P/Tempel 2, and 49P/Arend-Rigaux observed with the Infrared Spectrograph on the Spitzer Space Telescope. Our analysis reveals no evidence for a coma or tail at the time of observation, suggesting the spectra are dominated by the comet nucleus. We fit each spectrum with the near-Earth asteroid thermal model (NEATM) and find sizes in agreement with previous values. However, the NEATM beaming parameters of the nuclei, 0.74-0.83, are systematically lower than the Jupiter-family comet population mean of 1.03 ± 0.11, derived from 16- and 22-μm photometry. We suggest this may be either an artifact of the spectral reduction, or the consequence of an emissivity low near 16 μm. When the spectra are normalized by the NEATM model, a weak 10-μm silicate plateau is evident, with a shape similar to those seen in mid-infrared spectra of D-type asteroids. A silicate plateau is also evident in previously published Spitzer spectra of the nucleus of comet 9P/Tempel 1. We compare, in detail, these comet nucleus emission features to those seen in spectra of the Jovian Trojan D-types (624) Hektor, (911) Agamemnon, and (1172) Aneas, as well

Signatures in vibrational and UV-visible absorption spectra for identifying cyclic hydrocarbons by graphene fragments.

PubMed

Meng, Yan; Wu, Qi; Chen, Lei; Wangmo, Sonam; Gao, Yang; Wang, Zhigang; Zhang, Rui-Qin; Ding, Dajun; Niehaus, Thomas A; Frauenheim, Thomas

2013-12-21

To promote possible applications of graphene in molecular identification based on stacking effects, in particular in recognizing aromatic amino acids and even sequencing nucleobases in life sciences, we comprehensively study the interaction between graphene segments and different cyclic organic hydrocarbons including benzene (C6H6), cyclohexane (C6H12), benzyne (C6H4), cyclohexene (C6H10), 1,3-cyclohexadiene (C6H8(1)) and 1,4-cyclohexadiene (C6H8(2)), using the density-functional tight-binding (DFTB) method. Interestingly, we find obviously different characteristics in Raman vibrational and ultraviolet visible absorption spectra of the small molecules adsorbed on the graphene sheet. Specifically, we find that both spectra involve clearly different characteristic peaks, belonging to the different small molecules upon adsorption, with the ones of ionized molecules being more substantial. Further analysis shows that the adsorptions are almost all due to the presence of dispersion energy in neutral cases and involve charge transfer from the graphene to the small molecules. In contrast, the main binding force in the ionic adsorption systems is the electronic interaction. The results present clear signatures that can be used to recognize different kinds of aromatic hydrocarbon rings on graphene sheets. We expect that our findings will be helpful for designing molecular recognition devices using graphene.

Automated Classification of Thermal Infrared Spectra Using Self-organizing Maps

NASA Technical Reports Server (NTRS)

Roush, Ted L.; Hogan, Robert

2006-01-01

Existing and planned space missions to a variety of planetary and satellite surfaces produce an ever increasing volume of spectral data. Understanding the scientific informational content in this large data volume is a daunting task. Fortunately various statistical approaches are available to assess such data sets. Here we discuss an automated classification scheme based on Kohonen Self-organizing maps (SOM) we have developed. The SUM process produces an output layer were spectra having similar properties lie in close proximity to each other. One major effort is partitioning this output layer into appropriate regions. This is prefonned by defining dosed regions based upon the strength of the boundaries between adjacent cells in the SOM output layer. We use the Davies-Bouldin index as a measure of the inter-class similarities and intra-class dissimilarities that determines the optimum partition of the output layer, and hence number of SOM clusters. This allows us to identify the natural number of clusters formed from the spectral data. Mineral spectral libraries prepared at Arizona State University (ASU) and John Hopkins University (JHU) are used to test and evaluate the classification scheme. We label the library sample spectra in a hierarchical scheme with class, subclass, and mineral group names. We use a portion of the spectra to train the SOM, i.e. produce the output layer, while the remaining spectra are used to test the SOM. The test spectra are presented to the SOM output layer and assigned membership to the appropriate cluster. We then evaluate these assignments to assess the scientific meaning and accuracy of the derived SOM classes as they relate to the labels. We demonstrate that unsupervised classification by SOMs can be a useful component in autonomous systems designed to identify mineral species from reflectance and emissivity spectra in the therrnal IR.

Automatic Preocessing of Impact Ionization Mass Spectra Obtained by Cassini CDA

NASA Astrophysics Data System (ADS)

Villeneuve, M.

2015-12-01

Since Cassini's arrival at Saturn in 2004, the Comic Dust Analyzer (CDA) has recorded nearly 200,000 mass spectra of dust particles. A majority of this data has been collected in Saturn's diffuse E ring where sodium salts embedded in water ice particles indicate that many particles are in fact frozen droplets from Enceladus' subsurface ocean that have been expelled from cracks in the icy crust. So far only a small fraction of the obtained spectra have been processed because the steps in processing the spectra require human manipulation. We developed an automatic processing pipeline for CDA mass spectra which will consistently analyze this data. The preprocessing steps are to de-noise the spectra, determine and remove the baseline, calculate the correct stretch parameter, and finally to identify elements and compounds in the spectra. With the E ring constantly evolving due to embedded active moons, this data will provide valuable information about the source of the E ring, the subsurface of Saturn's ice moon Enceladus, as well as about the dynamics of the ring itself.

Pattern recognition and classification of vibrational spectra by artificial neural networks

NASA Astrophysics Data System (ADS)

Yang, Husheng

1999-10-01

A drawback of current open-path Fourier transform infrared (OP/FT-IR) systems is that they need a human expert to determine those compounds that may be quantified from a given spectrum. In this study, three types of artificial neural networks were used to alleviate this problem. Firstly, multi-layer feed-forward neural networks were used to automatically recognize compounds in an OP/FT-IR spectrum. Each neural network was trained to recognize one compound in the presence of up to ten interferents in an OP/FT-IR spectrum. The networks were successfully used to recognize five alcohols and two chlorinated compounds in field-measured controlled-release OP/FT-IR spectra of mixtures of these compounds. It has also been demonstrated that a neural network could correctly identify a spectrum in the presence of an interferent that was not included in the training set and could also reject interferents it has not seen before. Secondly, the possibility of using one- and two- dimensional Kohonen self-organizing maps (SOMs) to recognize similarities in low-resolution vapor-phase infrared spectra without any additional information has been investigated. Both full-range reference spectra and open-path window reference spectra were used to train the networks and the trained networks were then used to classify the reference spectra into several groups. The results showed that the SOMs obtained from the two different training sets were quite different, and it is more appropriate to use the second SOM in OP/FT-IR spectrometry. Thirdly, vapor-phase FT-IR reference spectra of five alcohols along with four baseline spectra were encoded as prototype vectors for a Hopfield network. Inclusion of the baseline spectra allowed the network to classify spectra as unknowns, when the reference spectra of these compounds were not stored as prototype vectors in the network. The network could identify each of the 5 alcohols correctly even in the presence of noise and interfering compounds. Finally

Configuration interaction in charge exchange spectra of tin and xenon

NASA Astrophysics Data System (ADS)

D'Arcy, R.; Morris, O.; Ohashi, H.; Suda, S.; Tanuma, H.; Fujioka, S.; Nishimura, H.; Nishihara, K.; Suzuki, C.; Kato, T.; Koike, F.; O'Sullivan, G.

2011-06-01

Charge-state-specific extreme ultraviolet spectra from both tin ions and xenon ions have been recorded at Tokyo Metropolitan University. The electron cyclotron resonance source spectra were produced from charge exchange collisions between the ions and rare gas target atoms. To identify unknown spectral lines of tin and xenon, atomic structure calculations were performed for Sn14+-Sn17+ and Xe16+-Xe20+ using the Hartree-Fock configuration interaction code of Cowan (1981 The Theory of Atomic Structure and Spectra (Berkeley, CA: University of California Press)). The energies of the capture states involved in the single-electron process that occurs in these slow collisions were estimated using the classical over-barrier model.

ScanRanker: Quality Assessment of Tandem Mass Spectra via Sequence Tagging

PubMed Central

Ma, Ze-Qiang; Chambers, Matthew C.; Ham, Amy-Joan L.; Cheek, Kristin L.; Whitwell, Corbin W.; Aerni, Hans-Rudolf; Schilling, Birgit; Miller, Aaron W.; Caprioli, Richard M.; Tabb, David L.

2011-01-01

In shotgun proteomics, protein identification by tandem mass spectrometry relies on bioinformatics tools. Despite recent improvements in identification algorithms, a significant number of high quality spectra remain unidentified for various reasons. Here we present ScanRanker, an open-source tool that evaluates the quality of tandem mass spectra via sequence tagging with reliable performance in data from different instruments. The superior performance of ScanRanker enables it not only to find unassigned high quality spectra that evade identification through database search, but also to select spectra for de novo sequencing and cross-linking analysis. In addition, we demonstrate that the distribution of ScanRanker scores predicts the richness of identifiable spectra among multiple LC-MS/MS runs in an experiment, and ScanRanker scores assist the process of peptide assignment validation to increase confident spectrum identifications. The source code and executable versions of ScanRanker are available from http://fenchurch.mc.vanderbilt.edu. PMID:21520941

Peptide de novo sequencing of mixture tandem mass spectra.

PubMed

Gorshkov, Vladimir; Hotta, Stéphanie Yuki Kolbeck; Verano-Braga, Thiago; Kjeldsen, Frank

2016-09-01

The impact of mixture spectra deconvolution on the performance of four popular de novo sequencing programs was tested using artificially constructed mixture spectra as well as experimental proteomics data. Mixture fragmentation spectra are recognized as a limitation in proteomics because they decrease the identification performance using database search engines. De novo sequencing approaches are expected to be even more sensitive to the reduction in mass spectrum quality resulting from peptide precursor co-isolation and thus prone to false identifications. The deconvolution approach matched complementary b-, y-ions to each precursor peptide mass, which allowed the creation of virtual spectra containing sequence specific fragment ions of each co-isolated peptide. Deconvolution processing resulted in equally efficient identification rates but increased the absolute number of correctly sequenced peptides. The improvement was in the range of 20-35% additional peptide identifications for a HeLa lysate sample. Some correct sequences were identified only using unprocessed spectra; however, the number of these was lower than those where improvement was obtained by mass spectral deconvolution. Tight candidate peptide score distribution and high sensitivity to small changes in the mass spectrum introduced by the employed deconvolution method could explain some of the missing peptide identifications. © 2016 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim.

Peptide de novo sequencing of mixture tandem mass spectra

PubMed Central

Hotta, Stéphanie Yuki Kolbeck; Verano‐Braga, Thiago; Kjeldsen, Frank

2016-01-01

The impact of mixture spectra deconvolution on the performance of four popular de novo sequencing programs was tested using artificially constructed mixture spectra as well as experimental proteomics data. Mixture fragmentation spectra are recognized as a limitation in proteomics because they decrease the identification performance using database search engines. De novo sequencing approaches are expected to be even more sensitive to the reduction in mass spectrum quality resulting from peptide precursor co‐isolation and thus prone to false identifications. The deconvolution approach matched complementary b‐, y‐ions to each precursor peptide mass, which allowed the creation of virtual spectra containing sequence specific fragment ions of each co‐isolated peptide. Deconvolution processing resulted in equally efficient identification rates but increased the absolute number of correctly sequenced peptides. The improvement was in the range of 20–35% additional peptide identifications for a HeLa lysate sample. Some correct sequences were identified only using unprocessed spectra; however, the number of these was lower than those where improvement was obtained by mass spectral deconvolution. Tight candidate peptide score distribution and high sensitivity to small changes in the mass spectrum introduced by the employed deconvolution method could explain some of the missing peptide identifications. PMID:27329701

Searching for Aqueous Activity on Mars through Analyses of OMEGA Spectra

NASA Astrophysics Data System (ADS)

Bishop, J. L.; Bibring, J.-P.; Dyar, M. D.; Gendrin, A.; Lane, M. D.; Mustard, J. F.; Parente, M.; Poulet, F.

2005-08-01

Analyses of OMEGA spectra have shown the presence of sulfate and clay minerals in a number of regions including Valles Marineris, Nili Fossae and Terra Meridiani (1-4). We are searching for spectral features associated with these minerals in OMEGA image cubes and are using expanded spectral libraries to further characterize these features. Shown below are three OMEGA spectra from the Valles Marineris and Syrtis Major regions, identified from top to bottom as containing kieserite, nontronite, and polyhydrated sulfates (2,3). They are compared in the figure with spectra of nontronite and of the hydrous sulfate minerals szomolnokite (Fe2+SO4H2O kieserite group) and rozenite (Fe2+S44H2O starkeyite group). We seek to identify and characterize areas on Mars where it is possible to refine the mineralogical interpretations. We are searching for locations where minerals such as szomolnokite or rozenite may be the spectrally dominant component in spectra characterized so far as monohydrated and polyhydrated sulfates. 1) J.-P. Bibring et al., Science 307, 1576 (2005). 2) A. Gendrin et al., 2nd Conf. on Early Mars, Jackson Hole, Wyoming 2004. 3) A. Gendrin et al., Science 307, 1587 (2005). 4) J. F. Mustard et al., LPSC #1341 (2005).

Millimeter and submillimeter wave spectra of 13C-glycolaldehydes

NASA Astrophysics Data System (ADS)

Haykal, I.; Motiyenko, R. A.; Margulès, L.; Huet, T. R.

2013-01-01

Context. Glycolaldehyde (CH2OHCHO) is the simplest sugar and an important intermediate in the path toward forming more complex biologically relevant molecules. Astronomical surveys of interstellar molecules, such as those available with the very sensitive ALMA telescope, require preliminary laboratory investigations of the microwave and submillimeter-wave spectra of molecular species including new isotopologs - to identify these in the interstellar media. Aims: To achieve the detection of the 13C isotopologs of glycolaldehyde in the interstellar medium, their rotational spectra in the millimeter and submillimeter-wave regions were studied. Methods: The spectra of 13CH2OHCHO and CH2OH13CHO were recorded in the 150-945 GHz spectral range in the laboratory using a solid-state submillimeter-wave spectrometer in Lille. The observed line frequencies were measured with an accuracy of 30 kHz up to 700 GHz and of 50 kHz above 700 GHz. We analyzed the spectra with a standard Watson Hamiltonian. Results: About 10 000 new lines were identified for each isotopolog. The spectroscopic parameters were determined for the ground- and the three lowest vibrational states up to 945 and 630 GHz. Previous microwave assignments of 13CH2OHCHO were not confirmed. Conclusions: The provided line-lists and sets of molecular parameters meet the needs for a first astrophysical search of 13C-glycolaldehydes. Full Tables 3 and 4 are only available at the CDS via anonymous ftp to cdsarc.u-strasbg.fr (130.79.128.5) or via http://cdsarc.u-strasbg.fr/viz-bin/qcat?J/A+A/549/A96

IRAS Low Resolution Spectra of Asteroids

NASA Technical Reports Server (NTRS)

Cohen, Martin; Walker, Russell G.

2002-01-01

Optical/near-infrared studies of asteroids are based on reflected sunlight and surface albedo variations create broad spectral features, suggestive of families of materials. There is a significant literature on these features, but there is very little work in the thermal infrared that directly probes the materials emitting on the surfaces of asteroids. We have searched for and extracted 534 thermal spectra of 245 asteroids from the original Dutch (Groningen) archive of spectra observed by the IRAS Low Resolution Spectrometer (LRS). We find that, in general, the observed shapes of the spectral continua are inconsistent with that predicted by the standard thermal model used by IRAS. Thermal models such as proposed by Harris (1998) and Harris et al.(1998) for the near-earth asteroids with the "beaming parameter" in the range of 1.0 to 1.2 best represent the observed spectral shapes. This implies that the IRAS Minor Planet Survey (IMPS, Tedesco, 1992) and the Supplementary IMPS (SIMPS, Tedesco, et al., 2002) derived asteroid diameters are systematically underestimated, and the albedos are overestimated. We have tentatively identified several spectral features that appear to be diagnostic of at least families of materials. The variation of spectral features with taxonomic class hints that thermal infrared spectra can be a valuable tool for taxonomic classification of asteroids.

Automated identification of basalt spectra in Clementine lunar data

NASA Astrophysics Data System (ADS)

Antonenko, I.; Osinski, G. R.

2011-06-01

The identification of fresh basalt spectra plays an important role in lunar stratigraphic studies; however, the process can be time consuming and labor intensive. Thus motivated, we developed an empirically derived algorithm for the automated identification of fresh basalt spectra from Clememtine UVVIS data. This algorithm has the following four parameters and limits: BC Ratio=3(R950-R900)/(R900-R750)<1.1, CD Delta=(R1000-R950)/R750-1.09(R950-R900)/R750>0.003 and <0.06, B Slope=(R900-R750)/(3R750)<-0.012, and Band Depth=(R750-R950)/(R750-R415)>0.1, where R750 represents the unnormalized reflectance of the 750 nm Clementine band, and so on. Algorithm results were found to be accurate to within an error of 4.5% with respect to visual classification, though olivine spectra may be under-represented. Overall, fresh basalts identified by the algorithm are consistent with expectations and previous work in the Mare Humorum area, though accuracy in other areas has not yet been tested. Great potential exists in using this algorithm for identifying craters that have excavated basalts, estimating the thickness of mare and cryptomare deposits, and other applications.

Infrared and Visible Absolute and Difference Spectra of Bacteriorhodopsin Photocycle Intermediates

PubMed Central

Hendler, Richard W.; Meuse, Curtis W.; Braiman, Mark S.; Smith, Paul D.; Kakareka, John W.

2014-01-01

We have used new kinetic fitting procedures to obtain IR absolute spectra for intermediates of the main bacteriorhodopsin (bR) photocycle(s). The linear algebra-based procedures of Hendler et al. (2001) J. Phys. Chem. B, 105, 3319–3228, for obtaining clean absolute visible spectra of bR photocycle intermediates, were adapted for use with IR data. This led to isolation, for the first time, of corresponding clean absolute IR spectra, including the separation of the M intermediate into its MF and MS components from parallel photocycles. This in turn permitted the computation of clean IR difference spectra between pairs of successive intermediates, allowing for the most rigorous analysis to date of changes occurring at each step of the photocycle. The statistical accuracy of the spectral calculation methods allows us to identify, with great confidence, new spectral features. One of these is a very strong differential IR band at 1650 cm−1 for the L intermediate at room temperature that is not present in analogous L spectra measured at cryogenic temperatures. This band, in one of the noisiest spectral regions, has not been identified in any previous time-resolved IR papers, although retrospectively it is apparent as one of the strongest L absorbance changes in their raw data, considered collectively. Additionally, our results are most consistent with Arg82 as the primary proton-release group (PRG), rather than a protonated water cluster or H-bonded grouping of carboxylic residues. Notably, the Arg82 deprotonation occurs exclusively in the MF pathway of the parallel cycles model of the photocycle. PMID:21929858

Classification of ion mobility spectra by functional groups using neural networks

NASA Technical Reports Server (NTRS)

Bell, S.; Nazarov, E.; Wang, Y. F.; Eiceman, G. A.

1999-01-01

Neural networks were trained using whole ion mobility spectra from a standardized database of 3137 spectra for 204 chemicals at various concentrations. Performance of the network was measured by the success of classification into ten chemical classes. Eleven stages for evaluation of spectra and of spectral pre-processing were employed and minimums established for response thresholds and spectral purity. After optimization of the database, network, and pre-processing routines, the fraction of successful classifications by functional group was 0.91 throughout a range of concentrations. Network classification relied on a combination of features, including drift times, number of peaks, relative intensities, and other factors apparently including peak shape. The network was opportunistic, exploiting different features within different chemical classes. Application of neural networks in a two-tier design where chemicals were first identified by class and then individually eliminated all but one false positive out of 161 test spectra. These findings establish that ion mobility spectra, even with low resolution instrumentation, contain sufficient detail to permit the development of automated identification systems.

An Empirical Template Library of Stellar Spectra for a Wide Range of Spectral Classes, Luminosity Classes, and Metallicities Using SDSS BOSS Spectra

NASA Astrophysics Data System (ADS)

Kesseli, Aurora Y.; West, Andrew A.; Veyette, Mark; Harrison, Brandon; Feldman, Dan; Bochanski, John J.

2017-06-01

We present a library of empirical stellar spectra created using spectra from the Sloan Digital Sky Survey’s Baryon Oscillation Spectroscopic Survey. The templates cover spectral types O5 through L3, are binned by metallicity from -2.0 dex through +1.0 dex, and are separated into main-sequence (dwarf) stars and giant stars. With recently developed M dwarf metallicity indicators, we are able to extend the metallicity bins down through the spectral subtype M8, making this the first empirical library with this degree of temperature and metallicity coverage. The wavelength coverage for the templates is from 3650 to 10200 Å at a resolution of better than R ˜ 2000. Using the templates, we identify trends in color space with metallicity and surface gravity, which will be useful for analyzing large data sets from upcoming missions like the Large Synoptic Survey Telescope. Along with the templates, we are releasing a code for automatically (and/or visually) identifying the spectral type and metallicity of a star.

Inequality spectra

NASA Astrophysics Data System (ADS)

Eliazar, Iddo

2017-03-01

Inequality indices are widely applied in economics and in the social sciences as quantitative measures of the socioeconomic inequality of human societies. The application of inequality indices extends to size-distributions at large, where these indices can be used as general gauges of statistical heterogeneity. Moreover, as inequality indices are plentiful, arrays of such indices facilitate high-detail quantification of statistical heterogeneity. In this paper we elevate from arrays of inequality indices to inequality spectra: continuums of inequality indices that are parameterized by a single control parameter. We present a general methodology of constructing Lorenz-based inequality spectra, apply the general methodology to establish four sets of inequality spectra, investigate the properties of these sets, and show how these sets generalize known inequality gauges such as: the Gini index, the extended Gini index, the Rényi index, and hill curves.

Effects of sample preparation on the infrared reflectance spectra of powders

NASA Astrophysics Data System (ADS)

Brauer, Carolyn S.; Johnson, Timothy J.; Myers, Tanya L.; Su, Yin-Fong; Blake, Thomas A.; Forland, Brenda M.

2015-05-01

While reflectance spectroscopy is a useful tool for identifying molecular compounds, laboratory measurement of solid (particularly powder) samples often is confounded by sample preparation methods. For example, both the packing density and surface roughness can have an effect on the quantitative reflectance spectra of powdered samples. Recent efforts in our group have focused on developing standard methods for measuring reflectance spectra that accounts for sample preparation, as well as other factors such as particle size and provenance. In this work, the effect of preparation method on sample reflectivity was investigated by measuring the directional-hemispherical spectra of samples that were hand-loaded as well as pressed into pellets using an integrating sphere attached to a Fourier transform infrared spectrometer. The results show that the methods used to prepare the sample can have a substantial effect on the measured reflectance spectra, as do other factors such as particle size.

First-Principles Framework to Compute Sum-Frequency Generation Vibrational Spectra of Semiconductors and Insulators.

PubMed

Wan, Quan; Galli, Giulia

2015-12-11

We present a first-principles framework to compute sum-frequency generation (SFG) vibrational spectra of semiconductors and insulators. The method is based on density functional theory and the use of maximally localized Wannier functions to compute the response to electric fields, and it includes the effect of electric field gradients at surfaces. In addition, it includes quadrupole contributions to SFG spectra, thus enabling the verification of the dipole approximation, whose validity determines the surface specificity of SFG spectroscopy. We compute the SFG spectra of ice I_{h} basal surfaces and identify which spectra components are affected by bulk contributions. Our results are in good agreement with experiments at low temperature.

Research as a guide for curriculum development: An example from introductory spectroscopy. I. Identifying student difficulties with atomic emission spectra

NASA Astrophysics Data System (ADS)

Ivanjek, L.; Shaffer, P. S.; McDermott, L. C.; Planinic, M.; Veza, D.

2015-01-01

This is the first of two closely related articles (Paper I and Paper II) that together illustrate how research in physics education has helped guide the design of instruction that has proved effective in improving student understanding of atomic spectroscopy. Most of the more than 1000 students who participated in this four-year investigation were science majors enrolled in the introductory calculus-based physics course at the University of Washington (UW) in Seattle, WA, USA. The others included graduate and undergraduate teaching assistants at UW and physics majors in introductory and advanced physics courses at the University of Zagreb, Zagreb, Croatia. About half of the latter group were preservice high school physics teachers. This article (Paper I) describes how several serious conceptual and reasoning difficulties were identified among students as they tried to relate a discrete line spectrum to the energy levels of atoms in a light source. Paper II illustrates how findings from this research informed the development of a tutorial that led to significant improvement in student understanding of atomic emission spectra.

Lily Pad Spectra

NASA Technical Reports Server (NTRS)

2004-01-01

The color image on the lower left from the panoramic camera on the Mars Exploration Rover Opportunity shows the 'Lily Pad' bounce-mark area at Meridiani Planum, Mars. This image was acquired on the 3rd sol, or martian day, of Opportunity's mission (Jan.26, 2004). The upper left image is a monochrome (single filter) image from the rover's panoramic camera, showing regions from which spectra were extracted from the 'Lily Pad' area. As noted by the line graph on the right, the green spectra is from the undisturbed surface and the red spectra is from the airbag bounce mark.

Spectra from pair-equilibrium plasmas

NASA Technical Reports Server (NTRS)

Zdziarski, A. A.

1984-01-01

A numerical model of relativistic nonmagnetized plasma with uniform temperature and electron density distributions is considered, and spectra from plasma in pair equilibrium are studied. A range of dimensionless temperature (T) greater than about 0.2 is considered. The spectra from low pair density plasmas in pair equilibrium vary from un-Comptonized bremsstrahlung spectra at Thomson cross section tau(N) much less than one to Comptonized bremsstrahlung spectra with tau(N) over one. For high pair density plasmas the spectra are flat for T greater than about one, and have broad intensity peaks at energy roughly equal to 3T for T less than one. In the latter region the total luminosity is approximately twice the annihilation luminosity. All spectra are flat in the X-ray region, in contradiction to observed AGN spectra. For dimensionless luminosity greater than about 100, the cooling time becomes shorter than the Thomson time.

Libraries of Peptide Fragmentation Mass Spectra Database

National Institute of Standards and Technology Data Gateway

SRD 1C NIST Libraries of Peptide Fragmentation Mass Spectra Database (Web, free access)   The purpose of the library is to provide peptide reference data for laboratories employing mass spectrometry-based proteomics methods for protein analysis. Mass spectral libraries identify these compounds in a more sensitive and robust manner than alternative methods. These databases are freely available for testing and development of new applications.

Gigahertz-peaked Spectra Pulsars and Thermal Absorption Model

DOE Office of Scientific and Technical Information (OSTI.GOV)

Kijak, J.; Basu, R.; Lewandowski, W.

2017-05-10

We present the results of our radio interferometric observations of pulsars at 325 and 610 MHz using the Giant Metrewave Radio Telescope. We used the imaging method to estimate the flux densities of several pulsars at these radio frequencies. The analysis of the shapes of the pulsar spectra allowed us to identify five new gigahertz-peaked spectra (GPS) pulsars. Using the hypothesis that the spectral turnovers are caused by thermal free–free absorption in the interstellar medium, we modeled the spectra of all known objects of this kind. Using the model, we were able to put some observational constraints on the physicalmore » parameters of the absorbing matter, which allows us to distinguish between the possible sources of absorption. We also discuss the possible effects of the existence of GPS pulsars on future search surveys, showing that the optimal frequency range for finding such objects would be from a few GHz (for regular GPS sources) to possibly 10 GHz for pulsars and radio magnetars exhibiting very strong absorption.« less

Comparative analysis of characteristic electron energy loss spectra and inelastic scattering cross-section spectra of Fe

NASA Astrophysics Data System (ADS)

Parshin, A. S.; Igumenov, A. Yu.; Mikhlin, Yu. L.; Pchelyakov, O. P.; Zhigalov, V. S.

2016-05-01

The inelastic electron scattering cross section spectra of Fe have been calculated based on experimental spectra of characteristic reflection electron energy loss as dependences of the product of the inelastic mean free path by the differential inelastic electron scattering cross section on the electron energy loss. It has been shown that the inelastic electron scattering cross-section spectra have certain advantages over the electron energy loss spectra in the analysis of the interaction of electrons with substance. The peaks of energy loss in the spectra of characteristic electron energy loss and inelastic electron scattering cross sections have been determined from the integral and differential spectra. It has been shown that the energy of the bulk plasmon is practically independent of the energy of primary electrons in the characteristic electron energy loss spectra and monotonically increases with increasing energy of primary electrons in the inelastic electron scattering cross-section spectra. The variation in the maximum energy of the inelastic electron scattering cross-section spectra is caused by the redistribution of intensities over the peaks of losses due to various excitations. The inelastic electron scattering cross-section spectra have been analyzed using the decomposition of the spectra into peaks of the energy loss. This method has been used for the quantitative estimation of the contributions from different energy loss processes to the inelastic electron scattering cross-section spectra of Fe and for the determination of the nature of the energy loss peaks.

Automated generation and ensemble-learned matching of X-ray absorption spectra

NASA Astrophysics Data System (ADS)

Zheng, Chen; Mathew, Kiran; Chen, Chi; Chen, Yiming; Tang, Hanmei; Dozier, Alan; Kas, Joshua J.; Vila, Fernando D.; Rehr, John J.; Piper, Louis F. J.; Persson, Kristin A.; Ong, Shyue Ping

2018-12-01

X-ray absorption spectroscopy (XAS) is a widely used materials characterization technique to determine oxidation states, coordination environment, and other local atomic structure information. Analysis of XAS relies on comparison of measured spectra to reliable reference spectra. However, existing databases of XAS spectra are highly limited both in terms of the number of reference spectra available as well as the breadth of chemistry coverage. In this work, we report the development of XASdb, a large database of computed reference XAS, and an Ensemble-Learned Spectra IdEntification (ELSIE) algorithm for the matching of spectra. XASdb currently hosts more than 800,000 K-edge X-ray absorption near-edge spectra (XANES) for over 40,000 materials from the open-science Materials Project database. We discuss a high-throughput automation framework for FEFF calculations, built on robust, rigorously benchmarked parameters. FEFF is a computer program uses a real-space Green's function approach to calculate X-ray absorption spectra. We will demonstrate that the ELSIE algorithm, which combines 33 weak "learners" comprising a set of preprocessing steps and a similarity metric, can achieve up to 84.2% accuracy in identifying the correct oxidation state and coordination environment of a test set of 19 K-edge XANES spectra encompassing a diverse range of chemistries and crystal structures. The XASdb with the ELSIE algorithm has been integrated into a web application in the Materials Project, providing an important new public resource for the analysis of XAS to all materials researchers. Finally, the ELSIE algorithm itself has been made available as part of veidt, an open source machine-learning library for materials science.

Identifying Li-rich giants from low-resolution spectroscopic survey

NASA Astrophysics Data System (ADS)

Kumar, Yerra Bharat; Reddy, Bacham Eswar; Zhao, Gang

2018-04-01

In this paper we discuss our choice of a large unbiased sample used for the survey of red giant branch stars for finding Li-rich K giants, and the method used for identifying Li-rich candidates using low-resolution spectra. The sample has 2000 giants within a mass range of 0.8 to 3.0it{M}_{⊙}. Sample stars were selected from the Hipparcos catalogue with colour (B-V) and luminosity (it{L}/it{L}_{⊙}) in such way that the sample covers RGB evolution from its base towards RGB tip passing through first dredge-up and luminosity bump. Low-resolution (R ≈ 2000, 3500, 5000) spectra were obtained for all sample stars. Using core strength ratios of lines at Li I 6707 Å and its adjacent line Ca I 6717 Å we successfully identified 15 K giants with A(Li) > 1.5 dex, which are defined as Li-rich K giants. The results demonstrate the usefulness of low-resolution spectra to measure Li abundance and identify Li-rich giants from a large sample of stars in relatively shorter time periods.

Effects of Sample Preparation on the Infrared Reflectance Spectra of Powders

DOE Office of Scientific and Technical Information (OSTI.GOV)

Brauer, Carolyn S.; Johnson, Timothy J.; Myers, Tanya L.

2015-05-22

While reflectance spectroscopy is a useful tool in identifying molecular compounds, laboratory measurement of solid (particularly powder) samples often is confounded by sample preparation methods. For example, both the packing density and surface roughness can have an effect on the quantitative reflectance spectra of powdered samples. Recent efforts in our group have focused on developing standard methods for measuring reflectance spectra that accounts for sample preparation, as well as other factors such as particle size and provenance. In this work, the effect of preparation method on sample reflectivity was investigated by measuring the directional-hemispherical spectra of samples that were hand-packedmore » as well as pressed into pellets using an integrating sphere attached to a Fourier transform infrared spectrometer. The results show that the methods used to prepare the sample have a substantial effect on the measured reflectance spectra, as do other factors such as particle size.« less

Iron oxide bands in the visible and near-infrared reflectance spectra of primitive asteroids

NASA Technical Reports Server (NTRS)

Jarvis, Kandy S.; Vilas, Faith; Gaffey, Michael J.

1993-01-01

High resolution reflectance spectra of primitive asteroids (C, P, and D class and associated subclasses) have commonly revealed an absorption feature centered at 0.7 microns attributed to an Fe(2+)-Fe(3+) charge transfer transition in iron oxides and/or oxidized iron in phyllosilicates. A smaller feature identified at 0.43 microns has been attributed to an Fe(3+) spin-forbidden transition in iron oxides. In the spectra of the two main-belt primitive asteroids 368 Haidea (D) and 877 Walkure (F), weak absorption features which were centered near the location of 0.60-0.65 microns and 0.80-0.90 microns prompted a search for features at these wavelengths and an attempt to identify their origin(s). The CCD reflectance spectra obtained between 1982-1992 were reviewed for similar absorption features located near these wavelengths. The spectra of asteroids in which these absorption features have been identified are shown. These spectra are plotted in order of increasing heliocentric distance. No division of the asteroids by class has been attempted here (although the absence of these features in the anhydrous S-class asteroids, many of which have presumably undergone full heating and differentiation should be noted). For this study, each spectrum was treated as a continuum with discrete absorption features superimposed on it. For each object, a linear least squares fit to the data points defined a simple linear continuum. The linear continuum was then divided into each spectrum, thus removing the sloped continuum and permitting the intercomparison of residual spectral features.

Application of laser-induced autofluorescence spectra detection in human colorectal cancer screening

NASA Astrophysics Data System (ADS)

Fu, Sheng; Chia, Teck-Chee; Kwek, Leong Chuan; Diong, Cheong Hoong; Tang, Choong Leong; Choen, Francis S.; Krishnan, S. M.

2003-10-01

We investigated 48 normal patients and 25 diseased patients using our laser-induced autofluorescence spectra detection system during their regular colonoscopy. The colon and rectum mucosa autofluorescence were excited by 405 nm continue wavelength laser. We observed that cancer or diseased colorectal mucosa, their autofluorescence spectra are significantly different from normal area. The autofluorescence spectra intensity at about 500 nm was been used for our intensity ratio characteristics intensity for our diagnostic algorithm. The intensity ratios of RI-680/I-500 and RI-630/I-500 were performed to identify the detection area. From experimental result we concluded that both intensity ratios of RI-680/I-500 and RI-630/I-500 as guidelines can detect cancerous and polyps disease completely. Our investigation provided some useful insight for laser induced autofluorescence spectra as a diagnosis technique for clinical application.

Infrared and visible absolute and difference spectra of bacteriorhodopsin photocycle intermediates.

PubMed

Hendler, Richard W; Meuse, Curtis W; Braiman, Mark S; Smith, Paul D; Kakareka, John W

2011-09-01

We have used new kinetic fitting procedures to obtain infrared (IR) absolute spectra for intermediates of the main bacteriorhodopsin (bR) photocycle(s). The linear-algebra-based procedures of Hendler et al. (J. Phys. Chem. B, 105, 3319-3228 (2001)) for obtaining clean absolute visible spectra of bR photocycle intermediates were adapted for use with IR data. This led to isolation, for the first time, of corresponding clean absolute IR spectra, including the separation of the M intermediate into its M(F) and M(S) components from parallel photocycles. This in turn permitted the computation of clean IR difference spectra between pairs of successive intermediates, allowing for the most rigorous analysis to date of changes occurring at each step of the photocycle. The statistical accuracy of the spectral calculation methods allows us to identify, with great confidence, new spectral features. One of these is a very strong differential IR band at 1650 cm(-1) for the L intermediate at room temperature that is not present in analogous L spectra measured at cryogenic temperatures. This band, in one of the noisiest spectral regions, has not been identified in any previous time-resolved IR papers, although retrospectively it is apparent as one of the strongest L absorbance changes in their raw data, considered collectively. Additionally, our results are most consistent with Arg82 as the primary proton-release group (PRG), rather than a protonated water cluster or H-bonded grouping of carboxylic residues. Notably, the Arg82 deprotonation occurs exclusively in the M(F) pathway of the parallel cycles model of the photocycle. © 2011 Society for Applied Spectroscopy

Global Learning Spectral Archive- A new Way to deal with Unknown Urban Spectra -

NASA Astrophysics Data System (ADS)

Jilge, M.; Heiden, U.; Habermeyer, M.; Jürgens, C.

2015-12-01

Rapid urbanization processes and the need of identifying urban materials demand urban planners and the remote sensing community since years. Urban planners cannot overcome the issue of up-to-date information of urban materials due to time-intensive fieldwork. Hyperspectral remote sensing can facilitate this issue by interpreting spectral signals to provide information of occurring materials. However, the complexity of urban areas and the occurrence of diverse urban materials vary due to regional and cultural aspects as well as the size of a city, which makes identification of surface materials a challenging analysis task. For the various surface material identification approaches, spectral libraries containing pure material spectra are commonly used, which are derived from field, laboratory or the hyperspectral image itself. One of the requirements for successful image analysis is that all spectrally different surface materials are represented by the library. Currently, a universal library, applicable in every urban area worldwide and taking each spectral variability into account, is and will not be existent. In this study, the issue of unknown surface material spectra and the demand of an urban site-specific spectral library is tackled by the development of a learning spectral archive tool. Starting with an incomplete library of labelled image spectra from several German cities, surface materials of pure image pixels will be identified in a hyperspectral image based on a similarity measure (e.g. SID-SAM). Additionally, unknown image spectra of urban objects are identified based on an object- and spectral-based-rule set. The detected unknown surface material spectra are entered with additional metadata, such as regional occurrence into the existing spectral library and thus, are reusable for further studies. Our approach is suitable for pure surface material detection of urban hyperspectral images that is globally applicable by taking incompleteness into account

Real-Time Continuous Response Spectra Exceedance Calculation

NASA Astrophysics Data System (ADS)

Vernon, Frank; Harvey, Danny; Lindquist, Kent; Franke, Mathias

2017-04-01

A novel approach is presented for near real-time earthquake alarms for critical structures at distributed locations using real-time estimation of response spectra obtained from near free-field motions. Influential studies dating back to the 1980s identified spectral response acceleration as a key ground motion characteristic that correlates well with observed damage in structures. Thus, monitoring and reporting on exceedance of spectra-based thresholds are useful tools for assessing the potential for damage to facilities or multi-structure campuses based on input ground motions only. With as little as one strong-motion station per site, this scalable approach can provide rapid alarms on the damage status of remote towns, critical infrastructure (e.g., hospitals, schools) and points of interests (e.g., bridges) for a very large number of locations enabling better rapid decision making during critical and difficult immediate post-earthquake response actions. Real-time calculation of PSA exceedance and alarm dissemination are enabled with Bighorn, a module included in the Antelope software package that combines real-time spectral monitoring and alarm capabilities with a robust built-in web display server. Examples of response spectra from several M 5 events recorded by the ANZA seismic network in southern California will be presented.

X ray spectra of X Per. [oso-8 observations

NASA Technical Reports Server (NTRS)

Becker, R. H.; Boldt, E. A.; Holt, S. S.; Pravdo, S. H.; Robinson-Saba, J.; Serlemitsos, P. J.; Swank, J. H.

1978-01-01

The cosmic X-ray spectroscopy experiment on OSO-8 observed X Per for twenty days during two observations in Feb. 1976 and Feb. 1977. The spectrum of X Per varies in phase with its 13.9 min period, hardening significantly at X-ray minimum. Unlike other X-ray binary pulsar spectra, X Per's spectra do not exhibit iron line emission or strong absorption features. The data show no evidence for a 22 hour periodicity in the X-ray intensity of X Per. These results indicate that the X-ray emission from X Per may be originating from a neutron star in a low density region far from the optically identified Be star.

Response to "Comparison and Evaluation of Clustering Algorithms for Tandem Mass Spectra".

PubMed

Griss, Johannes; Perez-Riverol, Yasset; The, Matthew; Käll, Lukas; Vizcaíno, Juan Antonio

2018-05-04

In the recent benchmarking article entitled "Comparison and Evaluation of Clustering Algorithms for Tandem Mass Spectra", Rieder et al. compared several different approaches to cluster MS/MS spectra. While we certainly recognize the value of the manuscript, here, we report some shortcomings detected in the original analyses. For most analyses, the authors clustered only single MS/MS runs. In one of the reported analyses, three MS/MS runs were processed together, which already led to computational performance issues in many of the tested approaches. This fact highlights the difficulties of using many of the tested algorithms on the nowadays produced average proteomics data sets. Second, the authors only processed identified spectra when merging MS runs. Thereby, all unidentified spectra that are of lower quality were already removed from the data set and could not influence the clustering results. Next, we found that the authors did not analyze the effect of chimeric spectra on the clustering results. In our analysis, we found that 3% of the spectra in the used data sets were chimeric, and this had marked effects on the behavior of the different clustering algorithms tested. Finally, the authors' choice to evaluate the MS-Cluster and spectra-cluster algorithms using a precursor tolerance of 5 Da for high-resolution Orbitrap data only was, in our opinion, not adequate to assess the performance of MS/MS clustering approaches.

An Empirical Template Library of Stellar Spectra for a Wide Range of Spectral Classes, Luminosity Classes, and Metallicities Using SDSS BOSS Spectra

DOE Office of Scientific and Technical Information (OSTI.GOV)

Kesseli, Aurora Y.; West, Andrew A.; Veyette, Mark

We present a library of empirical stellar spectra created using spectra from the Sloan Digital Sky Survey’s Baryon Oscillation Spectroscopic Survey. The templates cover spectral types O5 through L3, are binned by metallicity from −2.0 dex through +1.0 dex, and are separated into main-sequence (dwarf) stars and giant stars. With recently developed M dwarf metallicity indicators, we are able to extend the metallicity bins down through the spectral subtype M8, making this the first empirical library with this degree of temperature and metallicity coverage. The wavelength coverage for the templates is from 3650 to 10200 Å at a resolution ofmore » better than R  ∼ 2000. Using the templates, we identify trends in color space with metallicity and surface gravity, which will be useful for analyzing large data sets from upcoming missions like the Large Synoptic Survey Telescope. Along with the templates, we are releasing a code for automatically (and/or visually) identifying the spectral type and metallicity of a star.« less

Analysis of TOF-SIMS spectra from fullerene compounds

NASA Astrophysics Data System (ADS)

Kato, N.; Yamashita, Y.; Iida, S.; Sanada, N.; Kudo, M.

2008-12-01

We analyzed TOF-SIMS spectra obtained from three different size of fullerenes (C 60, C 70 and C 84) by using Ga +, Au + and Au 3+ primary ion beams and investigated the fragmentation patterns, the enhancement of secondary ion yields and the restraint of fragmentation by using cluster primary ion beams compared with monoatomic primary ion beams. In the TOS-SIMS spectra from C 70 and C 84, it was found that a fragment ion, identified as C 60+ ( m/ z = 720), showed a relatively high intensity compared with that of other fragment ions related to C 2 depletion. It was also found that the Au 3+ bombardment caused intensity enhancement of intact molecules (C 60+, C 70+ and C 84+) and restrained the fragmentation due to C 2 depletion.

Low-energy Spectra of Gamma-Ray Bursts from Cooling Electrons

NASA Astrophysics Data System (ADS)

Geng, Jin-Jun; Huang, Yong-Feng; Wu, Xue-Feng; Zhang, Bing; Zong, Hong-Shi

2018-01-01

The low-energy spectra of gamma-ray bursts’ (GRBs) prompt emission are closely related to the energy distribution of electrons, which is further regulated by their cooling processes. We develop a numerical code to calculate the evolution of the electron distribution with given initial parameters, in which three cooling processes (i.e., adiabatic, synchrotron, and inverse Compton cooling) and the effect of a decaying magnetic field are coherently considered. A sequence of results is presented by exploring the plausible parameter space for both the fireball and the Poynting flux–dominated regime. Different cooling patterns for the electrons can be identified, and they are featured by a specific dominant cooling mechanism. Our results show that the hardening of the low-energy spectra can be attributed to the dominance of synchrotron self-Compton cooling within the internal shock model or to decaying synchrotron cooling within the Poynting flux–dominated jet scenario. These two mechanisms can be distinguished by observing the hard low-energy spectra of isolated short pulses in some GRBs. The dominance of adiabatic cooling can also lead to hard low-energy spectra when the ejecta is moving at an extreme relativistic speed. The information from the time-resolved low-energy spectra can help to probe the physical characteristics of the GRB ejecta via our numerical results.

A comparison of somatic mutational spectra in healthy study populations from Russia, Sweden and USA

DOE Office of Scientific and Technical Information (OSTI.GOV)

Noori, P; Hou, S; Jones, I M

Comparison of mutation spectra at the hypoxanthine-phosphoribosyl transferase (HPRT) gene of peripheral blood T lymphocytes may provide insight into the aetiology of somatic mutation contributing to carcinogenesis and other diseases. To increase knowledge of mutation spectra in healthy people, we have analyzed HPRT mutant T-cells of 50 healthy Russians originally recruited as controls for a study of Chernobyl clean-up workers (Jones et al. Radiation Res. 158, 2002, 424). Reverse transcriptase polymerase chain reactions and DNA sequencing identified 161 independent mutations among 176 thioguanine resistant mutants. Forty (40) mutations affected splicing mechanisms and 27 deletions or insertions of 1 to 60more » nucleotides were identified. Ninety four (94) single base substitutions were identified, including 62 different mutations at 55 different nucleotide positions, of which 19 had not previously been reported in human T-cells. Comparison of this base substitution spectrum with mutation spectra in a USA (Burkhart-Schultz et al. Carcinogenesis 17, 1996, 1871) and two Swedish populations (Podlutsky et al, Carcinogenesis 19, 1998, 557, Podlutsky et al. Mutation Res. 431, 1999, 325) revealed similarity in the type, frequency and distribution of mutations in the four spectra, consistent with aetiologies inherent in human metabolism. There were 15-19 identical mutations in the three pair-wise comparisons of Russian with USA and Swedish spectra. Intriguingly, there were 21 mutations unique to the Russian spectrum, and comparison by the Monte Carlo method of Adams and Skopek (J. Mol. Biol. 194, 1987, 391) indicated that the Russian spectrum was different from both Swedish spectra (P=0.007, 0.002) but not different from the USA spectrum (P=0.07), when Bonferroni correction for multiple comparisons was made (p < 0.008 required for significance). Age and smoking did not account for these differences. Other factors causing mutational differences need to be explored.« less

Application of laser-induced autofluorescence spectra detection system in human colorectal cancer in-vivo screening

NASA Astrophysics Data System (ADS)

Chia, Teck Chee; Fu, Sheng; Chia, Yee Hong; Kwek, Leong Chuan; Tang, Choong Leong

2005-09-01

This study aimed at applying Laser induced-autofluorescence (LIAF) diagnostics method as an in-vivo screening of colorectal polyplcancer. The spectrum algorithm based on the ratio of autofluorescence intensity was used to identify the diseased tissues from the normal tissues as it was generally performed better than an algorithm based only simply on the intensity of the spectrum. Histopathological biopsy results were compared with the detected AF spectra characteristics for different kinds of polyps. 73 patients had been examined via the LIAF spectroscopy detection system during their colonoscopy screening in Endoscopy Center, Singapore General Hospital. The autofluorescence from the surface of the colorectal tissues under 405 nm laser light excitation was detected using our detecting system. In the experimental investigation two groups of patients were involved. One group was "abnormal" group. There were 25 patients belonging to this group since polyps or carcinoma was found in their colorectal tract during colonoscopy. The histopathology reports confirm the group classification. Total 36 polyps' AF spectra and 9 carcinoma' AF spectra were detected from 25 patients of the abnormal group during their regular endoscopy examination. The intensity ratios RI-680/I-500 and RI-630/I-500 of polyps/cancerous AF spectra and intensity ratios of corresponding normal colorectal AF spectra were calculated. Two critical intensity ratios for separating the AF intensity ratios RI-680/I-500 and RI-630/I-500 of normal and abnormal colorectal tissues were defined as 0.5 and 0.6 respectively. Using the critical intensity ratio values, 48 "normal" group patients' rectums were checked via the LIAF detection system. There were 20 patients (41.7%) whose AF spectra of colorectal tract mucosa belonging to abnormal spectra. However, these 20 patients had not been found under white light via traditional endoscopy. For small diseased area like small plat polyp disease and carcinoma, it was

The Role of Exotic Molecules In Model Exoplanet Spectra

NASA Astrophysics Data System (ADS)

Chang, Caroline; Iyer, Nandini; Morley, Caroline; Fortney, Jonathan J.

2016-01-01

We present the absorption signatures of 21 elemental and molecular species normally found in observed planetary spectra. Fifty model exoplanet spectra that span temperatures from 400 to 2000 K, gravities from 100 to 1000 m/s2, and are 0.3-3 times solar metallicity composition are obtained by converting the pressure-temperature profiles through publicly available radiative transfer code (DISORT), assuming chemical equilibrium conditions. We explore the dependency of an individual specie's effect on a spectrum in the near-IR by removing its equilibrium abundance or enriching the specie's abundance. While testing for the individual effect of each species, it is found that the temperature is a key property for identifying absorption features in this diverse set of model spectra. Strong and abundant absorbers such as CO and CH4 are not as prevalent in high temperature models over 1200 K as H2O at 0.9-2.2 and 2.3-4.1 microns. In addition, we investigate the vertical mixing and disequilibrium of CO and CH4 and find features of these carbon species at 3.3-4.2 and 4.3-5.0 microns across all models. Trace species such as NH3 and Na exhibit prevalent signatures in cold planets (~400-800 K) at the 1-1.1, 1.3-1.5, and 1.6-1.8 micron ranges. A consistent PH3 feature is identified for 400 K spectra at 4-4.8 microns. In our hot model spectra with temperatures greater than 1400 K, TiO shows more significant absorption features than VO, suggesting that these molecules potentially play separate roles in determining thermal inversions. Hydrocarbons such as C2H2 with abundances higher than 10-4 exhibit prevalent absorption features at ~4.2-4.5 microns, indicating that photochemical reactions may be needed to further enrich these abundances. A table of these signatures at their respective temperatures, gravities, and metallicities is presented here. This research presented here was conducted by high-school students under the auspices of the University of California Santa Cruz's Science

Automated Removal of Bad-Baseline Spectra from ACSIS/HARP Heterodyne Time Series

NASA Astrophysics Data System (ADS)

Currie, M. J.

2013-10-01

Heterodyne time-series spectral data often exhibit distorted or noisy baselines. These are either transient due to external interference or pickup; or affect a receptor throughout an observation or extended period, possibly due to a poor cable connection. While such spectra can be excluded manually, this is time consuming and prone to omission, especially for the high-frequency interference affecting just one or two spectra in typically several to twenty thousand, yet can produce undesirable artifacts in the reduced spectral cube. Further astronomers have tended to reject an entire receptor if any of its spectra are suspect; as a consequence the reduced products have lower signal-to-noise, and enhanced graticule patterns due to the variable coverage and detector relative sensitivities. This paper illustrates some of the types of aberrant spectra for ACSIS/HARP on the James Clerk Maxwell Telescope and the algorithms used to identify and remove them, applied within the ORAC-DR pipeline, and compares an integrated map with and without baseline filtering.

Determining Reflectance Spectra of Surfaces and Clouds on Exoplanets

NASA Astrophysics Data System (ADS)

Cowan, Nicolas B.; Strait, Talia E.

2013-03-01

Planned missions will spatially resolve temperate terrestrial planets from their host star. Although reflected light from such a planet encodes information about its surface, it has not been shown how to establish surface characteristics of a planet without assuming known surfaces to begin with. We present a reanalysis of disk-integrated, time-resolved, multiband photometry of Earth obtained by the Deep Impact spacecraft as part of the EPOXI Mission of Opportunity. We extract reflectance spectra of clouds, ocean, and land without a priori knowledge of the numbers or colors of these surfaces. We show that the inverse problem of extracting surface spectra from such data is a novel and extreme instance of spectral unmixing, a well-studied problem in remote sensing. Principal component analysis is used to determine an appropriate number of model surfaces with which to interpret the data. Shrink-wrapping a simplex to the color excursions of the planet yields a conservative estimate of the planet's endmember spectra. The resulting surface maps are unphysical, however, requiring negative or larger-than-unity surface coverage at certain locations. Our "rotational unmixing" supersedes the endmember analysis by simultaneously solving for the surface spectra and their geographical distributions on the planet, under the assumption of diffuse reflection and known viewing geometry. We use a Markov Chain Monte Carlo to determine best-fit parameters and their uncertainties. The resulting albedo spectra are similar to clouds, ocean, and land seen through a Rayleigh-scattering atmosphere. This study suggests that future direct-imaging efforts could identify and map unknown surfaces and clouds on exoplanets.

Solar Energetic Particle Spectra

NASA Astrophysics Data System (ADS)

Ryan, J. M.; Boezio, M.; Bravar, U.; Bruno, A.; Christian, E. R.; de Nolfo, G. A.; Martucci, M.; Mergè, M.; Munini, R.; Ricci, M.; Sparvoli, R.; Stochaj, S.

2017-12-01

We report updated event-integrated spectra from several SEP events measured with PAMELA. The measurements were made from 2006 to 2014 in the energy range starting at 80 MeV and extending well above the neutron monitor threshold. The PAMELA instrument is in a high inclination, low Earth orbit and has access to SEPs when at high latitudes. Spectra have been assembled from these high-latitude measurements. The field of view of PAMELA is small and during the high-latitude passes it scans a wide range of asymptotic directions as the spacecraft orbits. Correcting for data gaps, solid angle effects and improved background corrections, we have compiled event-integrated intensity spectra for twenty-eight SEP events. Where statistics permit, the spectra exhibit power law shapes in energy with a high-energy exponential roll over. The events analyzed include two genuine ground level enhancements (GLE). In those cases the roll-over energy lies above the neutron monitor threshold ( 1 GV) while the others are lower. We see no qualitative difference between the spectra of GLE vs. non-GLE events, i.e., all roll over in an exponential fashion with rapidly decreasing intensity at high energies.

Time resolved EUV spectra from Zpinching capillary discharge plasma

NASA Astrophysics Data System (ADS)

Jancarek, Alexandr; Nevrkla, Michal; Nawaz, Fahad

2015-09-01

We developed symmetrically charged driver to obtain high voltage, high current Z-pinching capillary discharge. Plasma is created by up to 70 kA, 29 ns risetime current pulse passing through a 5 mm inner diameter, 224 mm long capillary filled with gas to initial pressure in the range of 1 kPa. Due to the low inductance design of the driver, the pinch is observable directly from the measured current curve. Time-integrated and time-resolved spectra of discharge plasma radiation are recorded together with the capillary current and analyzed. The most encouraging spectra were captured in the wavelength range 8.3 ÷ 14 nm. This spectral region contains nitrogen Balmer series lines including potentially lasing NVII 2 - 3 transition. Spectral lines are identified in the NIST database using the FLY kinetic code. The line of 13.38 nm wavelength, transition NVII 2 - 3, was observed in gated, and also in time-integrated spectra for currents >60 kA. This work has been supported by the Ministry of Education, Youth and Sports of the Czech Republic grants LG13029.

Near-Infrared Spectra of Type Ia Supernovae

NASA Technical Reports Server (NTRS)

Marion, G. H.; Hoeflich, P.; Vacca, W. D.; Wheeler, J. C.

2003-01-01

We report near-infrared (NIR) spectroscopic observations of 12 'branch-normal' Type Ia supernovae (SNe Ia) that cover the wavelength region from 0.8 to 2.5 microns. Our sample more than doubles the number of SNe Ia with published NIR spectra within 3 weeks of maximum light. The epochs of observation range from 13 days before maximum light to 18 days after maximum light. A detailed model for a Type Ia supernovae is used to identify spectral features. The Doppler shifts of lines are measured to obtain the velocity and thus the radial distribution of elements. The NIR is an extremely useful tool to probe the chemical structure in the layers of SNe Ia ejecta. This wavelength region is optimal for examining certain products of the SNe Ia explosion that may be blended or obscured in other spectral regions. We identify spectral features from Mg II, Ca II, Si II, Fe II, Co II, Ni II, and possibly Mn II. We find no indications for hydrogen, helium, or carbon in the spectra. The spectral features reveal important clues about the physical characteristics of SNe Ia. We use the features to derive upper limits for the amount of unburned matter, to identify the transition regions from explosive carbon to oxygen burning and from partial to complete silicon burning, and to estimate the level of mixing during and after the explosion. Elements synthesized in the outer layers during the explosion appear to remain in distinct layers. That provides strong evidence for the presence of a detonation phase during the explosion as it occurs in delayed detonation or merger models. Mg II velocities are found to exceed 11,000 - 15,000 km/s, depending on the individual SNe Ia. That result suggests that burning during the explosion reaches the outermost layers of the progenitor and limits the amount of unburned material to less than 10% of the mass of the progenitor. Small residuals of unburned material are predicted by delayed detonation models but are inconsistent with pure deflagration or

Identification of coffee bean varieties using hyperspectral imaging: influence of preprocessing methods and pixel-wise spectra analysis.

PubMed

Zhang, Chu; Liu, Fei; He, Yong

2018-02-01

Hyperspectral imaging was used to identify and to visualize the coffee bean varieties. Spectral preprocessing of pixel-wise spectra was conducted by different methods, including moving average smoothing (MA), wavelet transform (WT) and empirical mode decomposition (EMD). Meanwhile, spatial preprocessing of the gray-scale image at each wavelength was conducted by median filter (MF). Support vector machine (SVM) models using full sample average spectra and pixel-wise spectra, and the selected optimal wavelengths by second derivative spectra all achieved classification accuracy over 80%. Primarily, the SVM models using pixel-wise spectra were used to predict the sample average spectra, and these models obtained over 80% of the classification accuracy. Secondly, the SVM models using sample average spectra were used to predict pixel-wise spectra, but achieved with lower than 50% of classification accuracy. The results indicated that WT and EMD were suitable for pixel-wise spectra preprocessing. The use of pixel-wise spectra could extend the calibration set, and resulted in the good prediction results for pixel-wise spectra and sample average spectra. The overall results indicated the effectiveness of using spectral preprocessing and the adoption of pixel-wise spectra. The results provided an alternative way of data processing for applications of hyperspectral imaging in food industry.

VUV Spectra observed in C-2 FRC plasma

NASA Astrophysics Data System (ADS)

Osin, Dmitry; Douglass, Jon; Tuszewski, Michel; TAE Team

2014-10-01

A grazing incidence flat-field spectrometer was installed for observation of vuv-spectra in C-2 FRC experiment. Wavelength calibration was done by observing spectra of six different gases produced by a hollow-cathode discharge lamp . In addition, in-situ calibration and alignment were performed utilizing neutral-beam heated gases. Wavelength regions between 16 nm and 170 nm was investigated with accuracy of about 0.02 nm. VUV-spectral lines of the most abundant impurity ions were identified both for Plasma Gun and C-2 plasmas. In addition to D spectrum, strong lines of O III-VI, N IV-V, C II-III, and Fe II ions were observed during the plasma lifetime. VUV radiative power losses within energy range from 7.3 eV to 81 eV were estimated based on the calculated FRC dimensions.

Analysis of extreme ultraviolet spectra from laser produced rhenium plasmas

NASA Astrophysics Data System (ADS)

Wu, Tao; Higashiguchi, Takeshi; Li, Bowen; Suzuki, Yuhei; Arai, Goki; Dinh, Thanh-Hung; Dunne, Padraig; O'Reilly, Fergal; Sokell, Emma; Liu, Luning; O'Sullivan, Gerry

2015-08-01

Extreme ultraviolet spectra of highly-charged rhenium ions were observed in the 1-7 nm region using two Nd:YAG lasers with pulse lengths of 150 ps and 10 ns, respectively, operating at a number of laser power densities. The maximum focused peak power density was 2.6 × 1014 W cm-2 for the former and 5.5 × 1012 W cm-2 for the latter. The Cowan suite of atomic structure codes and unresolved transition array (UTA) approach were used to calculate and interpret the emission properties of the different spectra obtained. The results show that n = 4-n = 4 and n = 4-n = 5 UTAs lead to two intense quasi-continuous emission bands in the 4.3-6.3 nm and 1.5-4.3 nm spectral regions. As a result of the different ion stage distributions in the plasmas induced by ps and ns laser irradiation the 1.5-4.3 nm UTA peak moves to shorter wavelength in the ps laser produced plasma spectra. For the ns spectrum, the most populated ion stage during the lifetime of this plasma that could be identified from the n = 4-n = 5 transitions was Re23+ while for the ps plasma the presence of significantly higher stages was demonstrated. For the n = 4-n = 4 4p64dN-4p54dN+1 + 4p64dN-14f transitions, the 4d-4f transitions contribute mainly in the most intense 4.7-5.5 nm region while the 4p-4d subgroup gives rise to a weaker feature in the 4.3-4.7 nm region. A number of previously unidentified spectral features produced by n = 4-n = 5 transitions in the spectra of Re XVI to Re XXXIX are identified.

Cross spectra between temperature and pressure in a constant area duct downstream of a combustor

NASA Technical Reports Server (NTRS)

Miles, J. H.; Wasserbauer, C. A.; Krejsa, E. A.

1983-01-01

The feasibility of measuring pressure temperature cross spectra and coherence and temperature-temperature cross spectra and coherence at spatially separated points along with pressure and temperature auto-spectra in a combustion rig was investigated. The measurements were made near the inlet and exit of a 6.44 m long duct attached to a J-47 combustor. The fuel used was Jet A. The cross spectra and coherence measurements show the pressure and temperature fluctuations correlate best at low frequencies. At the inlet the phenomena controlling the phase relationship between pressure and temperature could not be identified. However, at the duct exit the phase angle of the pressure is related to the phase angle of the temperature by the convected flow time delay.

Calculation of ferromagnetic resonance spectra for chains of magnetic particles

NASA Astrophysics Data System (ADS)

Newell, A. J.

2010-12-01

Magnetotactic bacteria are a taxonomically diverse group of bacteria that have chains of ferromagnetic crystals inside. These bacteria mostly live in the oxic-anoxic interface (OAI) of aquatic environments. The magnetic chains orient the bacteria parallel to the Earth's magnetic field and help them to maintain their position near the OAI. These chains show the fingerprint of natural selection acting to optimize the magnetic moment per unit iron. This is achieved in a number of ways: the alignment in chains, a narrow size range, crystallographic perfection and chemical purity. Because of these distinctive characteristics, the particles can still be identified after the bacteria have died. Such magnetofossils are useful both as records of bacterial evolution and environmental markers. They can most reliably be identified by microscopy, but that is very labor-intensive. A number of magnetic measurements have been developed to identify magnetofossils quickly and non-invasively. However, the only test that can specifically identify the chain structure is ferromagnetic resonance (FMR), which measures the response to a magnetic field oscillating at microwave frequencies. Although the experimental side of ferromagnetic resonance is well developed, the theoretical models for interpreting them have been limited. A new method is presented for calculating resonance frequencies as well as complete power spectra for chains of interacting magnetic particles. Spectra are calculated and compared with data for magnetotactic bacteria.

Ultraviolet Spectra of Subluminous Objects Found in the Kiso Schmidt Survey and Systematic Reanalysis of the Archived Ultraviolet Spectra of White Dwarfs Observed with the IUE Satellite Under the Astrophysics Data Program (ADP)

NASA Technical Reports Server (NTRS)

Wegner, Gary A.

1988-01-01

Recent research under NASA grant NAG5-971 consisted of the performance of two projects in conjunction with the International Ultraviolet Explorer (IUE) satellites. These are: (1) to look at the ultraviolet spectra of subluminous stars identified from visual wavelength spectroscopy that had been originally discovered from the Kiso Schmidt survey for ultraviolet excess stars and (2) to carry out a systematic reanalysis of the archived IUE spectra of white dwarfs. This report presents information on the progress of the re-reduction of over 600 IUE white dwarf spectra and their subsequent analysis employing model atmospheres and the observation of the Kiso ultraviolet excess stars.

Comparison of strong-motion spectra with teleseismic spectra for three magnitude 8 subduction-zone earthquakes

NASA Astrophysics Data System (ADS)

Houston, Heidi; Kanamori, Hiroo

1990-08-01

A comparison of strong-motion spectra and teleseismic spectra was made for three Mw 7.8 to 8.0 earthquakes: the 1985 Michoacan (Mexico) earthquake, the 1985 Valparaiso (Chile) earthquake, and the 1983 Akita-Oki (Japan) earthquake. The decay of spectral amplitude with the distance from the station was determined, considering different measures of distance from a finite fault, and it was found to be different for these three events. The results can be used to establish empirical relations between the observed spectra and the half-space responses depending on the distance and the site condition, making it possible to estimate strong motions from source spectra determined from teleseismic records.

Fluorescence Spectra of Highlighter Inks

NASA Astrophysics Data System (ADS)

Birriel, Jennifer J.; King, Damon

2018-01-01

Fluorescence spectra excited by laser pointers have been the subject of several papers in TPT. These papers all describe a fluorescence phenomenon in which the reflected laser light undergoes a change in color: this color change results from the combination of some partially reflected laser light and additional colors generated by fluorescent emission. Here we examine the fluorescence spectra of highlighter inks using green and violet laser pointers. We use an RSpec Explorer spectrometer to obtain spectra and compare the emission spectra of blue, green, yellow, orange, pink, and purple highlighters. The website Compound Interest details the chemical composition of highlighter inks; in addition, the site discusses how some base dye colors can be combined to produce the variety commercially available colors. Spectra obtained in this study were qualitatively consistent with the Compound Interest site. We discuss similarities and differences between various highlighter colors and conclude with the relevance of such studies to physics students.

An RGB approach to extraordinary spectra

NASA Astrophysics Data System (ADS)

Grusche, Sascha; Theilmann, Florian

2015-09-01

After Newton had explained a series of ordinary spectra and Goethe had pointed out its complementary counterpart, Nussbaumer discovered a series of extraordinary spectra which are geometrically identical and colourwise analogous to Newton’s and Goethe’s spectra. To understand the geometry and colours of extraordinary spectra, the wavelength composition is explored with filters and spectroscopic setups. Visualized in a dispersion diagram, the wavelength composition is interpreted in terms of additive colour mixing. Finally, all spectra are simulated as the superposition of red, green, and blue images that are shifted apart. This RGB approach makes it easy to understand the complex relationship between wavelengths and colours.

Interpretation of comet spectra

NASA Technical Reports Server (NTRS)

Arpigny, C.

1976-01-01

The spectra of comets are discussed by considering successively a number of molecules that have been studied recently: CN, CH, C2, C3, OH, CH(+). The first two of this list, CN and CH, have been analyzed in greatest detail. A classification of the spectra of cometary heads is introduced.

Vibrational spectra and structure of some penicillin derivatives. Part III. Amphicillin and carboxybenzylpenicillin

DOE Office of Scientific and Technical Information (OSTI.GOV)

Dziegielewski, J.; Hanuza, J.; Jezowska-Trzebiatowska, B.

IR spectra of sodium salts and acids of amphicillin and carboxybenzlpenicillin were investigated in the solid state over the 100-200 cm/ sup -1/ region. Interpretation of the spectra and band assignments was made on the basis of both frequency shifts caused by deuteration and the information on penicillin-like antibiotics from previous studies. The molecular configuration of such a type of antibiotics was suggested, based on the position of characteristic amide and carbonyl bands. Lactam-thiazolidine skeleton vibrations are identified and located. The information obtained will be used in studies on ir spectra of the gamma radiolysis products resulting from lactam-thiazolidine antibioticsmore » to define the radiolysis products and the mechanism of decomposition. (auth)« less

Near infrared Raman spectra of Rhizoma dioscoreae

NASA Astrophysics Data System (ADS)

Lin, Wenshuo; Chen, Rong; Chen, Guannan; Feng, Sangyuan; Li, Yongzeng; Huang, Zufang; Li, Yongsen

2008-03-01

A novel and compact near-infrared (NIR) Raman system is developed using 785-nm diode laser, volume-phase technology holographic system, and NIR intensified charge-coupled device (CCD). Raman spectra and first derivative spectra of Rhizoma Dioscoreae are obtained. Raman spectra of Rhizoma Dioscoreae showed three strong characteristic peaks at 477.4cm -1, 863.9cm -1, and 936.0cm -1. The major ingredients are protein, amino acid, starch, polysaccharides and so on, matched with the known basic biochemical composition of Rhizoma Dioscoreae. In the first derivative spectra of Rhizoma Dioscoreae, distinguishing characteristic peaks appeared at 467.674cm -1, 484.603cm -1, 870.37cm -1, 943.368cm -1. Contrasted with Rhizoma Dioscoreae Raman spectra, in 600cm -1 to 800cm -1, 1000cm -1 to 1400cm -1 regions, changes in Rhizoma Dioscoreae Raman first derivative spectra are represented more clearly than Rhizoma Dioscoreae Raman spectra. So Rhizoma Dioscoreae raman first derivative spectra can be an accurate supplementary analysis method to Rhizoma Dioscoreae Raman spectra.

Rescuing discarded spectra: Full comprehensive analysis of a minimal proteome.

PubMed

Lluch-Senar, Maria; Mancuso, Francesco M; Climente-González, Héctor; Peña-Paz, Marcia I; Sabido, Eduard; Serrano, Luis

2016-02-01

A common problem encountered when performing large-scale MS proteome analysis is the loss of information due to the high percentage of unassigned spectra. To determine the causes behind this loss we have analyzed the proteome of one of the smallest living bacteria that can be grown axenically, Mycoplasma pneumoniae (729 ORFs). The proteome of M. pneumoniae cells, grown in defined media, was analyzed by MS. An initial search with both Mascot and a species-specific NCBInr database with common contaminants (NCBImpn), resulted in around 79% of the acquired spectra not having an assignment. The percentage of non-assigned spectra was reduced to 27% after re-analysis of the data with the PEAKS software, thereby increasing the proteome coverage of M. pneumoniae from the initial 60% to over 76%. Nonetheless, 33,413 spectra with assigned amino acid sequences could not be mapped to any NCBInr database protein sequence. Approximately, 1% of these unassigned peptides corresponded to PTMs and 4% to M. pneumoniae protein variants (deamidation and translation inaccuracies). The most abundant peptide sequence variants (Phe-Tyr and Ala-Ser) could be explained by alterations in the editing capacity of the corresponding tRNA synthases. About another 1% of the peptides not associated to any protein had repetitions of the same aromatic/hydrophobic amino acid at the N-terminus, or had Arg/Lys at the C-terminus. Thus, in a model system, we have maximized the number of assigned spectra to 73% (51,453 out of the 70,040 initial acquired spectra). All MS data have been deposited in the ProteomeXchange with identifier PXD002779 (http://proteomecentral.proteomexchange.org/dataset/PXD002779). © 2015 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim.

Atlas of high resolution infrared spectra of carbon dioxide

NASA Technical Reports Server (NTRS)

Rinsland, C. P.; Benner, D. C.; Devi, V. M.; Ferry, P. S.; Sutton, C. H.; Richardson, D. J.

1984-01-01

An atlas of long-path room-temperature absorption spectra of carbon dioxide is presented for the spectral intervals 1830-2100 cm, 2395-2680 cm, and 3140-3235 cm. The spectral data were recorded at high signal to noise with the 0.01 cm resolution Fourier transform interferometer. The spectra were obtained with pressures between 1 and 10 Torr of CO2 and with total paths between 24 and 384 meters. A compilation of the measured line positions and the assignments derived from the analysis are presented. Of the 3336 lines in the atlas, 94 percent were identified as CO2 lines or as residual lines H2O and CO. Calculated positions are presented for the carbon dioxide lines; a total of 52 bands of C-12O2-16, C-13O2-16, C-12O-16O-18, C-12O-16O-17, and C-13O-16O18 were identified. The weakest carbon dioxide lines marked in the atlas have intensities of approximately 0.5 x 10 to the negative 26th power cm/molecule at room temperature.

Use of mutation spectra analysis software.

PubMed

Rogozin, I; Kondrashov, F; Glazko, G

2001-02-01

The study and comparison of mutation(al) spectra is an important problem in molecular biology, because these spectra often reflect on important features of mutations and their fixation. Such features include the interaction of DNA with various mutagens, the function of repair/replication enzymes, and properties of target proteins. It is known that mutability varies significantly along nucleotide sequences, such that mutations often concentrate at certain positions, called "hotspots," in a sequence. In this paper, we discuss in detail two approaches for mutation spectra analysis: the comparison of mutation spectra with a HG-PUBL program, (FTP: sunsite.unc.edu/pub/academic/biology/dna-mutations/hyperg) and hotspot prediction with the CLUSTERM program (www.itba.mi.cnr.it/webmutation; ftp.bionet.nsc.ru/pub/biology/dbms/clusterm.zip). Several other approaches for mutational spectra analysis, such as the analysis of a target protein structure, hotspot context revealing, multiple spectra comparisons, as well as a number of mutation databases are briefly described. Mutation spectra in the lacI gene of E. coli and the human p53 gene are used for illustration of various difficulties of such analysis. Copyright 2001 Wiley-Liss, Inc.

Phyllosilicate absorption features in main-belt and outer-belt asteroid reflectance spectra.

PubMed

Vilas, F; Gaffey, M J

1989-11-10

Absorption features having depths up to 5% are identified in high-quality, high-resolution reflectance spectra of 16 dark asteroids in the main belt and in the Cybele and Hilda groups. Analogs among the CM2 carbonaceous chondrite meteorites exist for some of these asteroids, suggesting that these absorptions are due to iron oxides in phyllosilicates formed on the asteroidal surfaces by aqueous alteration processes. Spectra of ten additional asteroids, located beyond the outer edge of the main belt, show no discernible absorption features, suggesting that aqueous alteration did not always operate at these heliocentric distances.

Phyllosilicate absorption features in main-belt and outer-belt asteroid reflectance spectra

NASA Technical Reports Server (NTRS)

Vilas, Faith; Gaffey, Michael J.

1989-01-01

Absorption features having depths up to 5 percent are identified in high-quality, high-resolution reflectance spectra of 16 dark asteroids in the main belt and in the Cybele and Hilda groups. Analogs among the CM2 carbonaceous chondrite meteorites exist for some of these asteroids, suggesting that these absorptions are due to iron oxides in phyllosilicates formed on the asteroidal surfaces by aqueous alteration processes. Spectra of ten additional asteroids, located beyond the outer edge of the main belt, show no discernible absorption features, suggesting that aqueous alteration did not always operate at these heliocentric distances.

An atlas of selected calibrated stellar spectra

NASA Technical Reports Server (NTRS)

Walker, Russell G.; Cohen, Martin

1992-01-01

Five hundred and fifty six stars in the IRAS PSC-2 that are suitable for stellar radiometric standards and are brighter than 1 Jy at 25 microns were identified. In addition, 123 stars that meet all of our criteria for calibration standards, but which lack a luminosity class were identified. An approach to absolute stellar calibration of broadband infrared filters based upon new models of Vega and Sirius due to Kurucz (1992) is presented. A general technique used to assemble continuous wide-band calibrated infrared spectra is described and an absolutely calibrated 1-35 micron spectrum of alpha(Tau) is constructed and the method using new and carefully designed observations is independently validated. The absolute calibration of the IRAS Low Resolution Spectrometer (LRS) database is investigated by comparing the observed spectrum of alpha(Tau) with that assumed in the original LRS calibration scheme. Neglect of the SiO fundamental band in alpha(Tau) has led to the presence of a specious 'emission' feature in all LRS spectra near 8.5 microns, and to an incorrect spectral slope between 8 and 12 microns. Finally, some of the properties of asteroids that effect their utility as calibration objects for the middle and far infrared region are examined. A technique to determine, from IRAS multiwaveband observations, the basic physical parameters needed by various asteroid thermal models that minimize the number of assumptions required is developed.

First-Principles Predictions of Near-Edge X-ray Absorption Fine Structure Spectra of Semiconducting Polymers

DOE Office of Scientific and Technical Information (OSTI.GOV)

Su, Gregory M.; Patel, Shrayesh N.; Pemmaraju, C. D.

The electronic structure and molecular orientation of semiconducting polymers in thin films determine their ability to transport charge. Methods based on near-edge X-ray absorption fine structure (NEXAFS) spectroscopy can be used to probe both the electronic structure and microstructure of semiconducting polymers in both crystalline and amorphous films. However, it can be challenging to interpret NEXAFS spectra on the basis of experimental data alone, and accurate, predictive calculations are needed to complement experiments. Here, we show that first-principles density functional theory (DFT) can be used to model NEXAFS spectra of semiconducting polymers and to identify the nature of transitions inmore » complicated NEXAFS spectra. Core-level X-ray absorption spectra of a set of semiconducting polymers were calculated using the excited electron and core-hole (XCH) approach based on constrained-occupancy DFT. A comparison of calculations on model oligomers and periodic structures with experimental data revealed the requirements for accurate prediction of NEXAFS spectra of both conjugated homopolymers and donor–acceptor polymers. The NEXAFS spectra predicted by the XCH approach were applied to study molecular orientation in donor–acceptor polymers using experimental spectra and revealed the complexity of using carbon edge spectra in systems with large monomeric units. The XCH approach has sufficient accuracy in predicting experimental NEXAFS spectra of polymers that it should be considered for design and analysis of measurements using soft X-ray techniques, such as resonant soft X-ray scattering and scanning transmission X-ray microscopy.« less

Spectra of Hydrogen-poor Superluminous Supernovae from the Palomar Transient Factory

NASA Astrophysics Data System (ADS)

Quimby, Robert M.; De Cia, Annalisa; Gal-Yam, Avishay; Leloudas, Giorgos; Lunnan, Ragnhild; Perley, Daniel A.; Vreeswijk, Paul M.; Yan, Lin; Bloom, Joshua S.; Cenko, S. Bradley; Cooke, Jeff; Ellis, Richard; Filippenko, Alexei V.; Kasliwal, Mansi M.; Kleiser, Io K. W.; Kulkarni, Shrinivas R.; Matheson, Thomas; Nugent, Peter E.; Pan, Yen-Chen; Silverman, Jeffrey M.; Sternberg, Assaf; Sullivan, Mark; Yaron, Ofer

2018-03-01

Most Type I superluminous supernovae (SLSNe-I) reported to date have been identified by their high peak luminosities and spectra lacking obvious signs of hydrogen. We demonstrate that these events can be distinguished from normal-luminosity SNe (including Type Ic events) solely from their spectra over a wide range of light-curve phases. We use this distinction to select 19 SLSNe-I and four possible SLSNe-I from the Palomar Transient Factory archive (including seven previously published objects). We present 127 new spectra of these objects and combine these with 39 previously published spectra, and we use these to discuss the average spectral properties of SLSNe-I at different spectral phases. We find that Mn II most probably contributes to the ultraviolet spectral features after maximum light, and we give a detailed study of the O II features that often characterize the early-time optical spectra of SLSNe-I. We discuss the velocity distribution of O II, finding that for some SLSNe-I this can be confined to a narrow range compared to relatively large systematic velocity shifts. Mg II and Fe II favor higher velocities than O II and C II, and we briefly discuss how this may constrain power-source models. We tentatively group objects by how well they match either SN 2011ke or PTF12dam and discuss the possibility that physically distinct events may have been previously grouped together under the SLSN-I label.

Spectra of Hydrogen-poor Superluminous Supernovae from the Palomar Transient Factory

DOE PAGES

Quimby, Robert M.; Cia, Annalisa De; Gal-Yam, Avishay; ...

2018-02-27

Most Type I superluminous supernovae (SLSNe-I) reported to date have been identified by their high peak luminosities and spectra lacking obvious signs of hydrogen. Here, we demonstrate that these events can be distinguished from normal-luminosity SNe (including Type Ic events) solely from their spectra over a wide range of light-curve phases. We use this distinction to select 19 SLSNe-I and four possible SLSNe-I from the Palomar Transient Factory archive (including seven previously published objects). We present 127 new spectra of these objects and combine these with 39 previously published spectra, and we use these to discuss the average spectral propertiesmore » of SLSNe-I at different spectral phases. We find that Mn ii most probably contributes to the ultraviolet spectral features after maximum light, and we give a detailed study of the O II features that often characterize the early-time optical spectra of SLSNe-I. We discuss the velocity distribution of O II, finding that for some SLSNe-I this can be confined to a narrow range compared to relatively large systematic velocity shifts. Mg II and Fe II favor higher velocities than O II and C II, and we briefly discuss how this may constrain power-source models. We tentatively group objects by how well they match either SN 2011ke or PTF12dam and discuss the possibility that physically distinct events may have been previously grouped together under the SLSN-I label.« less

Multivariate classification of the infrared spectra of cell and tissue samples

DOE Office of Scientific and Technical Information (OSTI.GOV)

Haaland, D.M.; Jones, H.D.; Thomas, E.V.

1997-03-01

Infrared microspectroscopy of biopsied canine lymph cells and tissue was performed to investigate the possibility of using IR spectra coupled with multivariate classification methods to classify the samples as normal, hyperplastic, or neoplastic (malignant). IR spectra were obtained in transmission mode through BaF{sub 2} windows and in reflection mode from samples prepared on gold-coated microscope slides. Cytology and histopathology samples were prepared by a variety of methods to identify the optimal methods of sample preparation. Cytospinning procedures that yielded a monolayer of cells on the BaF{sub 2} windows produced a limited set of IR transmission spectra. These transmission spectra weremore » converted to absorbance and formed the basis for a classification rule that yielded 100{percent} correct classification in a cross-validated context. Classifications of normal, hyperplastic, and neoplastic cell sample spectra were achieved by using both partial least-squares (PLS) and principal component regression (PCR) classification methods. Linear discriminant analysis applied to principal components obtained from the spectral data yielded a small number of misclassifications. PLS weight loading vectors yield valuable qualitative insight into the molecular changes that are responsible for the success of the infrared classification. These successful classification results show promise for assisting pathologists in the diagnosis of cell types and offer future potential for {ital in vivo} IR detection of some types of cancer. {copyright} {ital 1997} {ital Society for Applied Spectroscopy}« less

Spectra of Hydrogen-poor Superluminous Supernovae from the Palomar Transient Factory

DOE Office of Scientific and Technical Information (OSTI.GOV)

Quimby, Robert M.; Cia, Annalisa De; Gal-Yam, Avishay

Most Type I superluminous supernovae (SLSNe-I) reported to date have been identified by their high peak luminosities and spectra lacking obvious signs of hydrogen. Here, we demonstrate that these events can be distinguished from normal-luminosity SNe (including Type Ic events) solely from their spectra over a wide range of light-curve phases. We use this distinction to select 19 SLSNe-I and four possible SLSNe-I from the Palomar Transient Factory archive (including seven previously published objects). We present 127 new spectra of these objects and combine these with 39 previously published spectra, and we use these to discuss the average spectral propertiesmore » of SLSNe-I at different spectral phases. We find that Mn ii most probably contributes to the ultraviolet spectral features after maximum light, and we give a detailed study of the O II features that often characterize the early-time optical spectra of SLSNe-I. We discuss the velocity distribution of O II, finding that for some SLSNe-I this can be confined to a narrow range compared to relatively large systematic velocity shifts. Mg II and Fe II favor higher velocities than O II and C II, and we briefly discuss how this may constrain power-source models. We tentatively group objects by how well they match either SN 2011ke or PTF12dam and discuss the possibility that physically distinct events may have been previously grouped together under the SLSN-I label.« less

Absorption and resonance Raman spectra of Pb2, Pb3, and Pb4 in xenon matrices

NASA Technical Reports Server (NTRS)

Stranz, D. D.; Khanna, R. K.

1981-01-01

Matrix isolation techniques are used to investigate the spectra of lead molecules and, in particular, to obtain resonance Raman spectra of lead vapors isolated in solid xenon matrices. The presence of Pb2 is confirmed by the visible adsorption, and Raman spectra yield a vibrational frequency for the ground state of 108 per cm and a dissociation energy of 8200 per cm. A second resonance Raman progression indicates a Pb3 species of D3h symmetry. Finally, two additional Raman features at approximately 111 per cm spacing are evidence for a third species, tentatively identified as Pb4.

Development of Infrared Library Search Prefilters for Automotive Clear Coats from Simulated Attenuated Total Reflection (ATR) Spectra.

PubMed

Perera, Undugodage Don Nuwan; Nishikida, Koichi; Lavine, Barry K

2018-06-01

A previously published study featuring an attenuated total reflection (ATR) simulation algorithm that mitigated distortions in ATR spectra was further investigated to evaluate its efficacy to enhance searching of infrared (IR) transmission libraries. In the present study, search prefilters were developed from transformed ATR spectra to identify the assembly plant of a vehicle from ATR spectra of the clear coat layer. A total of 456 IR transmission spectra from the Paint Data Query (PDQ) database that spanned 22 General Motors assembly plants and served as a training set cohort were transformed into ATR spectra by the simulation algorithm. These search prefilters were formulated using the fingerprint region (1500 cm -1 to 500 cm -1 ). Both the transformed ATR spectra (training set) and the experimental ATR spectra (validation set) were preprocessed for pattern recognition analysis using the discrete wavelet transform, which increased the signal-to-noise of the ATR spectra by concentrating the signal in specific wavelet coefficients. Attenuated total reflection spectra of 14 clear coat samples (validation set) measured with a Nicolet iS50 Fourier transform IR spectrometer were correctly classified as to assembly plant(s) of the automotive vehicle from which the paint sample originated using search prefilters developed from 456 simulated ATR spectra. The ATR simulation (transformation) algorithm successfully facilitated spectral library matching of ATR spectra against IR transmission spectra of automotive clear coats in the PDQ database.

The manifestation of optical centers in UV-Vis absorption and luminescence spectra of white blood human cells

NASA Astrophysics Data System (ADS)

Terent'yeva, Yu G.; Yashchuk, V. M.; Zaika, L. A.; Snitserova, O. M.; Losytsky, M. Yu

2016-12-01

A white blood human cells spectral investigation is presented. The aim of this series of experiments was to obtain and analyze the absorption and luminescence (fluorescence and phosphorescence) spectra at room temperature and at 78 K of newly isolated white blood human cells and their organelles. As a result the optical centers and possible biochemical components that form the studied spectra where identified. Also the differences between the spectra of abnormal cells (B-cell chronic lymphocytic leukemia BCLL) and normal ones were studied for the whole cells and individual organelles.

Principal component analysis and analysis of variance on the effects of Entellan New on the Raman spectra of fibers.

PubMed

Yu, Marcia M L; Sandercock, P Mark L

2012-01-01

During the forensic examination of textile fibers, fibers are usually mounted on glass slides for visual inspection and identification under the microscope. One method that has the capability to accurately identify single textile fibers without subsequent demounting is Raman microspectroscopy. The effect of the mountant Entellan New on the Raman spectra of fibers was investigated to determine if it is suitable for fiber analysis. Raman spectra of synthetic fibers mounted in three different ways were collected and subjected to multivariate analysis. Principal component analysis score plots revealed that while spectra from different fiber classes formed distinct groups, fibers of the same class formed a single group regardless of the mounting method. The spectra of bare fibers and those mounted in Entellan New were found to be statistically indistinguishable by analysis of variance calculations. These results demonstrate that fibers mounted in Entellan New may be identified directly by Raman microspectroscopy without further sample preparation. © 2011 American Academy of Forensic Sciences.

The THz fingerprint spectra of the active ingredients of a TCM medicine: Herba Ephedrae

NASA Astrophysics Data System (ADS)

Ma, Shihua; Liu, Guifeng; Zhang, Peng; Song, Xiyu; Ji, Te; Wang, Wenfeng

2008-12-01

In this paper, THz-TDS has been used to measure the spectral properties of two active ingredients of Herba Ephedrae: ephedrine and pseudoephedrine, which exist in hydrochloride salts. The THz spectra of the sole-ingredient, twoingredient and three-ingredient compounds are studied. We obtained the finger-print spectra of the net active ingredients of the medicine, and also measured the mixtures of by two or three active ingredients at the different ratios. At the same time, theoretical analysis and quantitative analysis is applied to foretell the different THz spectra, identify the ingredients and infer the contents of principal components in samples. The THz spectroscopy is a potential and promising technique in evaluating and inspecting the quality of the drugs in the TCM field.

Multivariate Analysis of Two-Dimensional 1H, 13C Methyl NMR Spectra of Monoclonal Antibody Therapeutics To Facilitate Assessment of Higher Order Structure.

PubMed

Arbogast, Luke W; Delaglio, Frank; Schiel, John E; Marino, John P

2017-11-07

Two-dimensional (2D) 1 H- 13 C methyl NMR provides a powerful tool to probe the higher order structure (HOS) of monoclonal antibodies (mAbs), since spectra can readily be acquired on intact mAbs at natural isotopic abundance, and small changes in chemical environment and structure give rise to observable changes in corresponding spectra, which can be interpreted at atomic resolution. This makes it possible to apply 2D NMR spectral fingerprinting approaches directly to drug products in order to systematically characterize structure and excipient effects. Systematic collections of NMR spectra are often analyzed in terms of the changes in specifically identified peak positions, as well as changes in peak height and line widths. A complementary approach is to apply principal component analysis (PCA) directly to the matrix of spectral data, correlating spectra according to similarities and differences in their overall shapes, rather than according to parameters of individually identified peaks. This is particularly well-suited for spectra of mAbs, where some of the individual peaks might not be well resolved. Here we demonstrate the performance of the PCA method for discriminating structural variation among systematic sets of 2D NMR fingerprint spectra using the NISTmAb and illustrate how spectral variability identified by PCA may be correlated to structure.

Standardization of milk infrared spectra for the retroactive application of calibration models.

PubMed

Bonfatti, V; Fleming, A; Koeck, A; Miglior, F

2017-03-01

The objective of this study was to standardize the infrared spectra obtained over time and across 2 milk laboratories of Canada to create a uniform historical database and allow (1) the retroactive application of calibration models for prediction of fine milk composition; and (2) the direct use of spectral information for the development of indicators of animal health and efficiency. Spectral variation across laboratories and over time was inspected by principal components analysis (PCA). Shifts in the PCA scores were detected over time, leading to the definition of different subsets of spectra having homogeneous infrared signal. To evaluate the possibility of using common equations on spectra collected by the 2 instruments and over time, we developed a standardization (STD) method. For each subset of data having homogeneous infrared signal, a total of 99 spectra corresponding to the percentiles of the distribution of the absorbance at each wavenumber were created and used to build the STD matrices. Equations predicting contents of saturated fatty acids, short-chain fatty acids, and C18:0 were created and applied on different subsets of spectra, before and after STD. After STD, bias and root mean squared error of prediction decreased by 66% and 32%, respectively. When calibration equations were applied to the historical nonstandardized database of spectra, shifts in the predictions could be observed over time for all investigated traits. Shifts in the distribution of the predictions over time corresponded to the shifts identified by the inspection of the PCA scores. After STD, shifts in the predicted fatty acid contents were greatly reduced. Standardization reduced spectral variability between instruments and over time, allowing the merging of milk spectra data from different instruments into a common database, the retroactive use of calibrations equations, or the direct use of the spectral data without restrictions. Copyright © 2017 American Dairy Science

Stratospheric HBr mixing ratio obtained from far infrared emission spectra

NASA Technical Reports Server (NTRS)

Park, J. H.; Carli, B.; Barbis, A.

1989-01-01

Emission features of HBr isotopes have been identified in high-resolution FIR emission spectra obtained with a balloon-borne Fourier-transform spectrometer in the spring of 1979 at 32 deg N latitude. When six single-scan spectra at a zenith angle of 93.2 deg were averaged, two features of HBr isotopes at 50.054 and 50.069/cm were obtained with a signal-to-noise ratio of 2.5. The volume mixing ratio retrieved from the average spectrum is 2.0 x 10 to the -11th, which is assumed to be constant above 28 km, with an uncertainty of 35 percent. This stratospheric amount of HBr is about the same as the current level of tropospheric organic bromine compounds, 25 pptv. Thus HBr could be the major stratospheric bromine species.

Independent component analysis-based algorithm for automatic identification of Raman spectra applied to artistic pigments and pigment mixtures.

PubMed

González-Vidal, Juan José; Pérez-Pueyo, Rosanna; Soneira, María José; Ruiz-Moreno, Sergio

2015-03-01

A new method has been developed to automatically identify Raman spectra, whether they correspond to single- or multicomponent spectra. The method requires no user input or judgment. There are thus no parameters to be tweaked. Furthermore, it provides a reliability factor on the resulting identification, with the aim of becoming a useful support tool for the analyst in the decision-making process. The method relies on the multivariate techniques of principal component analysis (PCA) and independent component analysis (ICA), and on some metrics. It has been developed for the application of automated spectral analysis, where the analyzed spectrum is provided by a spectrometer that has no previous knowledge of the analyzed sample, meaning that the number of components in the sample is unknown. We describe the details of this method and demonstrate its efficiency by identifying both simulated spectra and real spectra. The method has been applied to artistic pigment identification. The reliable and consistent results that were obtained make the methodology a helpful tool suitable for the identification of pigments in artwork or in paint in general.

Photoelectron spectra of some antibiotic building blocks: 2-azetidinone and thiazolidine-carboxylic acid.

PubMed

Ahmed, Marawan; Ganesan, Aravindhan; Wang, Feng; Feyer, Vitaliy; Plekan, Oksana; Prince, Kevin C

2012-08-23

X-ray photoelectron spectra of the core and valence levels of the fundamental building blocks of β-lactam antibiotics have been investigated and compared with theoretical calculations. The spectra of the compounds 2-azetidinone and the 2- and 4-isomers of thiazolidine-carboxylic acid are interpreted in the light of theoretical calculations. The spectra of the two isomers of thiazolidine-carboxylic acid are rather similar, as expected, but show clear effects due to isomerization. Both isomers are analogues of proline, which is well-known to populate several low energy conformers in the gas phase. We have investigated the low energy conformers of thiazolidine-4-carboxylic acid theoretically in more detail and find some spectroscopic evidence that multiple conformers may be present. The measured valence levels are assigned for all three compounds, and the character of the frontier orbitals is identified and analyzed.

X-ray spectra of supernova remnants

NASA Technical Reports Server (NTRS)

Szymkowiak, A. E.

1985-01-01

X-ray spectra were obtained from fields in three supernova remnants with the solid state spectrometer of the HEAO 2 satellite. These spectra, which contain lines from K-shell transitions of several abundant elements with atomic numbers between 10 and 22, were compared with various models, including some of spectra that would be produced by adiabatic phase remnants when the time-dependence of the ionization is considered.

New composite spectra of Mars, 0.4-5.7 μm

USGS Publications Warehouse

Erard, Stephane; Calvin, Wendy M.

1997-01-01

About 15 areas were observed in the equatorial regions of Mars by the infrared spectrometers IRS (Mariner 6 and 7) and ISM (Phobos-2). The comparison between the spectra shows a remarkable consistency between two data sets acquired 20 years apart and calibrated independently. This similarity demonstrates the accuracy of ISM calibration above 2 μm, except for a possible stray light contribution above 2.6 μm, on the order of ∼1–2% of the solar flux at 2.7 μm. Most differences in spectral shapes are related to differences in spectral/spatial resolution and viewing geometries. No important variation in surface properties is detected, except for a spot in southern Arabia Terra which has a much deeper hydration feature in IRS spectra; differences in viewing geometries and spatial resolutions do not seem to account for this difference that could result from shifting or dehydration of surface materials. Composite spectra of several types of bright and dark materials are computed by modeling the thermal emission and are completed with telescopic spectra in the visible range. Modeled reflectance in the 3.0–5.7 μm range is consistent with basalts and palagonites. The bright regions and analog palagonite spectra are different from hematite in this range, but resemble several phyllosilicates. We infer that (1) although hematite dominates the spectra in the 0.4- to 2.5-μm range, the silicate-clay host is spectrally active beyond 3 μm and can be identified from this domain; (2) phyllosilicates such as montmorillonite or smectite may be abundant components of the martian soils, although the domain below 3 μm lacks the characteristic features of the most usual terrestrial clay minerals.

FSFE: Fake Spectra Flux Extractor

NASA Astrophysics Data System (ADS)

Bird, Simeon

2017-10-01

The fake spectra flux extractor generates simulated quasar absorption spectra from a particle or adaptive mesh-based hydrodynamic simulation. It is implemented as a python module. It can produce both hydrogen and metal line spectra, if the simulation includes metals. The cloudy table for metal ionization fractions is included. Unlike earlier spectral generation codes, it produces absorption from each particle close to the sight-line individually, rather than first producing an average density in each spectral pixel, thus substantially preserving more of the small-scale velocity structure of the gas. The code supports both Gadget (ascl:0003.001) and AREPO.

Tunneling Spectra of a Quasifreestanding Graphene Monolayer

NASA Astrophysics Data System (ADS)

Li, Si-Yu; Bai, Ke-Ke; Zuo, Wei-Jie; Liu, Yi-Wen; Fu, Zhong-Qiu; Wang, Wen-Xiao; Zhang, Yu; Yin, Long-Jing; Qiao, Jia-Bin; He, Lin

2018-05-01

Considering the great success of scanning-tunneling-microscopy (STM) studies of graphene in the past ten years, it is quite surprising to notice that there is still a fundamental contradiction in the reported tunneling spectra of the quasifreestanding graphene monolayer. Many groups observed "V -shaped" spectra with linearly vanishing density of states at the Dirac point, whereas others reported spectra with a gap of ±60 meV pinned to the Fermi level in the quasifreestanding graphene monolayer. Here, we systematically study the two contradicting tunneling spectra of the quasifreestanding graphene monolayer on various substrates in the presence of different magnetic fields and demonstrate that both spectra are the "correct" spectra. However, the V -shaped spectrum exhibits only the contribution of the low-energy Dirac fermions, whereas the gapped spectrum is contributed by both the low-energy Dirac fermions and the high-energy nearly free-electron states due to the existence of the inelastic tunneling process. Our results indicate that interaction with substrates plays a vital role in affecting the spectra of graphene. We also show that it is possible to switch the tunneling spectra between the two distinct features at the nanoscale through voltage pulses applied to the STM tip.

Airborne gamma-ray spectra processing: Extracting photopeaks.

PubMed

Druker, Eugene

2018-07-01

The acquisition of information from the airborne gamma-ray spectra is based on the ability to evaluate photopeak areas in regular spectra from natural and other sources. In airborne gamma-ray spectrometry, extraction of photopeaks of radionuclides from regular one-second spectra is a complex problem. In the region of higher energies, difficulties are associated with low signal level, i.e. low count rates, whereas at lower energies difficulties are associated with high noises due to a high signal level. In this article, a new procedure is proposed for processing the measured spectra up to and including the extraction of evident photopeaks. The procedure consists of reducing the noise in the energy channels along the flight lines, transforming the spectra into the spectra of equal resolution, removing the background from each spectrum, sharpening the details, and transforming the spectra back to the original energy scale. The resulting spectra are better suited for examining and using the photopeaks. No assumptions are required regarding the number, locations, and magnitudes of photopeaks. The procedure does not generate negative photopeaks. The resolution of the spectrometer is used for the purpose. The proposed methodology, apparently, will contribute also to study environmental problems, soil characterization, and other near-surface geophysical methods. Copyright © 2018 Elsevier Ltd. All rights reserved.

Quantum Spectra and Dynamics

NASA Astrophysics Data System (ADS)

Arce, Julio Cesar

1992-01-01

This work focuses on time-dependent quantum theory and methods for the study of the spectra and dynamics of atomic and molecular systems. Specifically, we have addressed the following two problems: (i) Development of a time-dependent spectral method for the construction of spectra of simple quantum systems--This includes the calculation of eigenenergies, the construction of bound and continuum eigenfunctions, and the calculation of photo cross-sections. Computational applications include the quadrupole photoabsorption spectra and dissociation cross-sections of molecular hydrogen from various vibrational states in its ground electronic potential -energy curve. This method is seen to provide an advantageous alternative, both from the computational and conceptual point of view, to existing standard methods. (ii) Explicit time-dependent formulation of photoabsorption processes --Analytical solutions of the time-dependent Schrodinger equation are constructed and employed for the calculation of probability densities, momentum distributions, fluxes, transition rates, expectation values and correlation functions. These quantities are seen to establish the link between the dynamics and the calculated, or measured, spectra and cross-sections, and to clarify the dynamical nature of the excitation, transition and ejection processes. Numerical calculations on atomic and molecular hydrogen corroborate and complement the previous results, allowing the identification of different regimes during the photoabsorption process.

Reagent-free bacterial identification using multivariate analysis of transmission spectra

NASA Astrophysics Data System (ADS)

Smith, Jennifer M.; Huffman, Debra E.; Acosta, Dayanis; Serebrennikova, Yulia; García-Rubio, Luis; Leparc, German F.

2012-10-01

The identification of bacterial pathogens from culture is critical to the proper administration of antibiotics and patient treatment. Many of the tests currently used in the clinical microbiology laboratory for bacterial identification today can be highly sensitive and specific; however, they have the additional burdens of complexity, cost, and the need for specialized reagents. We present an innovative, reagent-free method for the identification of pathogens from culture. A clinical study has been initiated to evaluate the sensitivity and specificity of this approach. Multiwavelength transmission spectra were generated from a set of clinical isolates including Escherichia coli, Klebsiella pneumoniae, Pseudomonas aeruginosa, and Staphylococcus aureus. Spectra of an initial training set of these target organisms were used to create identification models representing the spectral variability of each species using multivariate statistical techniques. Next, the spectra of the blinded isolates of targeted species were identified using the model achieving >94% sensitivity and >98% specificity, with 100% accuracy for P. aeruginosa and S. aureus. The results from this on-going clinical study indicate this approach is a powerful and exciting technique for identification of pathogens. The menu of models is being expanded to include other bacterial genera and species of clinical significance.

Correlation between grade of pearlite spheroidization and laser induced spectra

NASA Astrophysics Data System (ADS)

Yao, Shunchun; Dong, Meirong; Lu, Jidong; Li, Jun; Dong, Xuan

2013-12-01

Laser induced breakdown spectroscopy (LIBS) which is used traditionally as a spectrochemical analytical technique was employed to analyze the grade of pearlite spheroidization. Three 12Cr1MoV steel specimens with different grades of pearlite spheroidization were ablated to produce plasma by pulse laser at 266 nm. In order to determine the optimal temporal condition and plasma parameters for correlating the grade of pearlite spheroidization and laser induced spectra, a set of spectra at different delays were analyzed by the principal component analysis method. Then, the relationship between plasma temperature, intensity ratios of ionic to atomic lines and grade of pearlite spheroidization was studied. The analysis results show that the laser induced spectra of different grades of pearlite spheroidization can be readily identifiable by principal component analysis in the range of 271.941-289.672 nm with 1000 ns delay time. It is also found that a good agreement exists between the Fe ionic to atomic line ratios and the tensile strength, whereas there is no obvious difference in the plasma temperature. Therefore, LIBS may be applied not only as a spectrochemical analytical technique but also as a new way to estimate the grade of pearlite spheroidization.

Mineral Spectra from Nili Fossae, Mars

NASA Technical Reports Server (NTRS)

2008-01-01

Spectra collected by the Compact Reconnaissance Imaging Spectrometer for Mars (CRISM) indicate the presence of three distinct minerals. The graphed information comes from an observation of terrain in the Nili Fossae area of northern Mars. CRISM is one of six science instruments on NASA's Mars Reconnaissance Orbiter.

Iron-magnesium smectite clay is formed through alteration of rocks by liquid water and is characterized by distinctive absorptions at 1.4, 1.9, and 2.3 micrometers due to water (H2O) and OH in the atomic structure of the mineral. Olivine is an iron magnesium silicate and primary igneous mineral, and water is not in its structure. Its spectrum is characterized by a strong and broad absorption at 1.0 micrometer due to ferrous iron (Fe2+). Carbonate is an alteration mineral identified by the distinctive paired absorptions at 2.3 and 2.5 micrometers. The precise band positions at 2.31 and 2.51 micrometers identify the carbonate at this location as magnesium carbonate. The broad 1.0 micrometer band indicates some small amount of ferrous iron is also present and the feature at 1.9 micrometers indicates the presence of water. CRISM researchers believe the magnesium carbonate found in the Nili Fossae region formed from alteration of olivine by water.

The data come from a CRISM image catalogued as FRT00003E12. The spectra shown here are five-pixel-by-five-pixel averages of CRISM L-detector spectra taken from three different areas within the image that have then been ratioed to a five-pixel-by-five-pixel common denominator spectrum taken from a spectrally unremarkable area with no distinctive mineralogic signatures. This technique highlights the spectral contrasts between regions due to their unique mineralogy. The spectral wavelengths near 2.0 micrometers are affected by atmospheric absorptions and have been removed for clarity.

NASA's Jet Propulsion Laboratory, a division of the California Institute of Technology, Pasadena, manages the Mars

Millimeter and submillimeter wave spectra of mono-13C-acetaldehydes

NASA Astrophysics Data System (ADS)

Margulès, L.; Motiyenko, R. A.; Ilyushin, V. V.; Guillemin, J. C.

2015-07-01

Context. The acetaldehyde molecule is ubiquitous in the interstellar medium of our galaxy, and due to its dense and complex spectrum, large dipole moment, and several low-lying torsional states, acetaldehyde is considered to be a "weed" molecule for radio astronomy observations. Mono-13C acetaldehydes 13CH3CHO and CH313CHO are likely to be identified in astronomical surveys, such as those available with the very sensitive ALMA telescope. Laboratory measurements and analysis of the millimeter and submillimeter-wave spectra are the prerequisites for the successful radioastronomical search for the new interstellar molecular species, as well as for new isotopologs of already detected interstellar molecules. Aims: In this context, to provide reliable predictions of 13CH3CHO and CH313CHO spectra in millimeter and submillimeter wave ranges, we study rotational spectra of these species in the frequency range from 50 to 945 GHz. Methods: The spectra of mono-13C acetaldehydes were recorded using the spectrometer based on Schottky-diode frequencymultiplication chains in the Lille laboratory. The rotational spectra of 13CH3CHO and CH313CHO molecules were analyzed using the Rho axis method. Results: In the recorded spectra we have assigned 6884 for the 13CH3CHO species and 6458 for CH313CHO species new rotational transitions belonging to the ground, first, and second excited torsional states. These measurements were fitted together with previously published data to the Hamiltonian models that use 91 and 87 parameters to achieve overall weighted rms deviations 0.88 for the 13CH3CHO species and 0.95 for CH313CHO. On the basis of the new spectroscopic results, predictions of transition frequencies in the frequency range up to 1 THz with J ≤ 60 and Ka ≤ 20 are presented for both isotopologs. Full Tables 3-6 are only available at the CDS via anonymous ftp to http://cdsarc.u-strasbg.fr (ftp://130.79.128.5) or via http://cdsarc.u-strasbg.fr/viz-bin/qcat?J/A+A/579/A46

Reflection spectra of solids of planetary interest

NASA Technical Reports Server (NTRS)

Sill, G. T.; Carm, O.

1973-01-01

This paper reproduces the spectra of solids which might be found on the surfaces of planetary bodies or as solid condensates in the upper planetary atmosphere. Among these are spectra of various iron compounds of interest in the study of the clouds of Venus. Other spectra (some at low temperature) are included for various sulfides relevant to the planet Jupiter. Meteorite and coal spectra are also included to illustrate dark carbon compounds.

Pharmaceutical identifier confirmation via DART-TOF.

PubMed

Easter, Jacob L; Steiner, Robert R

2014-07-01

Pharmaceutical analysis comprises a large amount of the casework in forensic controlled substances laboratories. In order to reduce the time of analysis for pharmaceuticals, a Direct Analysis in Real Time ion source coupled with an accurate mass time-of-flight (DART-TOF) mass spectrometer was used to confirm identity. DART-TOF spectral data for pharmaceutical samples were analyzed and evaluated by comparison to standard spectra. Identical mass pharmaceuticals were differentiated using collision induced dissociation fragmentation, present/absent ions, and abundance comparison box plots; principal component analysis (PCA) and linear discriminant analysis (LDA) were used for differentiation of identical mass mixed drug spectra. Mass assignment reproducibility and robustness tests were performed on the DART-TOF spectra. Impacts on the forensic science community include a decrease in analysis time over the traditional gas chromatograph/mass spectrometry (GC/MS) confirmations, better laboratory efficiency, and simpler sample preparation. Using physical identifiers and the DART-TOF to confirm pharmaceutical identity will eliminate the use of GC/MS and effectively reduce analysis time while still complying with accepted analysis protocols. This will prove helpful in laboratories with large backlogs and will simplify the confirmation process. Copyright © 2014 Elsevier Ireland Ltd. All rights reserved.

Identifying microbially mediated transformations of DOC across season and tide from simultaneous changes in whole community gene expression and in mass spectra generated by Fourier Transform Ion Cyclotron Resonance Mass Spectrometry (FTICR-MS)

NASA Astrophysics Data System (ADS)

Ballantyne, F.; Medeiros, P. M.; Moran, M. A.; Song, C.; Whitman, W. B.; Washington, B.; Yu, M.; Lee, J.

2017-12-01

Despite the advent of methods enabling high resolution characterization of metabolic activity and of organic matter, linking microbial metabolism to organic matter transformations remains a challenge. By sequencing metatranscriptomes and using Fourier Transform Ion Cyclotron Resonance Mass Spectrometry (FTICR-MS) to characterize organic matter (OM) at the beginning and at the end of incubations of estuarine water across tide and season, we sought to link observed a changes in OM composition to microbial metabolism. We used linear models and K means clustering to identify clusters of genes that responded coherently across season, which accounted for most of the variability in gene expression, over tidal regime, which explained the majority of the remaining variation, and over time during the 24 hour incubations. We used an approach from the field of signal processing, that to our knowledge has not been used to analyze FTICR-MS data, to identify formulae of compounds that changed in concentration during the incubations. This approach, based on the discrete wavelet transform (DWT), allowed us to overcome some of the challenges associated with analyzing FTICR-MS data: variable ionization of organic compounds, signal suppression by high concentration compounds, and uncertainty about how to normalize changes across spectra. We were able to link clusters of metabolic and transporter genes to changes in OM composition, and uniquely identify genes based on their cross correlation with changes in FTICR mass spectra. Our approach for analyzing FTICR- MS data enables more robust inference about OM transformations, and linking high resolution changes in gene expression and in OM data during incubations represents an important step toward formulating models of microbial metabolism relevant for predicting biogeochemically relevant C fluxes.

Perception of Stop Onset Spectra in Chinese Children with Phonological Dyslexia

ERIC Educational Resources Information Center

Liu, Wenli; Yue, Guoan

2012-01-01

The ability to identify stop consonants from brief onset spectra was compared between a group of Chinese children with phonological dyslexia (the PD group, with a mean age of 10 years 4 months) and a group of chronological age-matched control children. The linguistic context, which included vowels and speakers, and durations of stop onset spectra…

Spectra of small Koronis family members

NASA Astrophysics Data System (ADS)

Thomas, C.; Rivkin, A.; Trilling, D.; Moskovitz, N.

2014-07-01

The space-weathering process and its implications for the relationships between S- and Q-type asteroids and ordinary chondrite meteorites are long-standing problems in asteroid science. Although the visible and near-infrared spectra of S- and Q-type objects qualitatively show the same absorption features and quantitatively show evidence of the same minerals, the S types display increased spectral slopes and muted absorption features compared to the Q types. This spectral mismatch is consistent with the effects of the space weathering process. Binzel et al. provided the missing link between Q- and S-type bodies in near-Earth space by showing a reddening of spectral slope in objects from 0.1 to 5 km that corresponded to the transition from Q- to S-type spectra. This result implied that size, and therefore age, is related to the relationship between Q- and S-type. The existence of Q-type objects in the main belt was not confirmed until Mothe-Diniz and Nesvorny (2008) found them in young S-type clusters. To investigate the trend from Q to S in the main belt, we examined space weathering within the old main-belt Koronis family using a spectrophotometric survey (Rivkin et al. 2011, Thomas et al. 2011). Rivkin et al. (2011) identified several potential Q-type objects within the Koronis family. Our Q-type candidates were identified using broad-band spectrophotometry and could not be taxonomically classified on that basis alone. We obtained follow-up visible and near-infrared spectral observations of our potential Q-type objects, (26970) Elias, (45610) 2000 DJ_{48}, and (37411) 2001 XF_{152}, using Gemini and Magellan. We will present the results of these spectral follow-up observations. Observations of (26970) Elias demonstrate that the object is more consistent with the average Q-type spectrum than the average S-type spectrum.

Interventional fluorescence spectroscopy: preliminary results to detect tumor margins during glioma resection with two fluorescence spectra of PpIX

NASA Astrophysics Data System (ADS)

Alston, L. M.; Guyotat, J.; Mahieu-Williame, L.; Hebert, M.; Kantapareddy, P.; Meyronet, D.; Rousseau, D.; Montcel, B.

2017-07-01

We show the feasibility of using an intraoperative spectroscopic device to identify tumors margins during glioma resection. The collected fluorescence spectra is fitted with two reference spectra of PpIX and the contribution of each spectrum enables to overcome the sensitivity of current techniques by seeing tumor margins and low grade gliomas.

Statistical properties of Fermi GBM GRBs' spectra

NASA Astrophysics Data System (ADS)

Rácz, István I.; Balázs, Lajos G.; Horvath, Istvan; Tóth, L. Viktor; Bagoly, Zsolt

2018-03-01

Statistical studies of gamma-ray burst (GRB) spectra may result in important information on the physics of GRBs. The Fermi GBM catalogue contains GRB parameters (peak energy, spectral indices, and intensity) estimated fitting the gamma-ray spectral energy distribution of the total emission (fluence, flnc), and during the time of the peak flux (pflx). Using contingency tables, we studied the relationship of the models best-fitting pflx and flnc time intervals. Our analysis revealed an ordering of the spectra into a power law - Comptonized - smoothly broken power law - Band series. This result was further supported by a correspondence analysis of the pflx and flnc spectra categorical variables. We performed a linear discriminant analysis (LDA) to find a relationship between categorical (spectral) and model independent physical data. LDA resulted in highly significant physical differences among the spectral types, that is more pronounced in the case of the pflx spectra, than for the flnc spectra. We interpreted this difference as caused by the temporal variation of the spectrum during the outburst. This spectral variability is confirmed by the differences in the low-energy spectral index and peak energy, between the pflx and flnc spectra. We found that the synchrotron radiation is significant in GBM spectra. The mean low-energy spectral index is close to the canonical value of α = -2/3 during the peak flux. However, α is ˜ -0.9 for the spectra of the fluences. We interpret this difference as showing that the effect of cooling is important only for the fluence spectra.

Theory of Parabolic Arcs in Interstellar Scintillation Spectra

NASA Astrophysics Data System (ADS)

Cordes, James M.; Rickett, Barney J.; Stinebring, Daniel R.; Coles, William A.

2006-01-01

Interstellar scintillation (ISS), observed as time variation in the intensity of a compact radio source, is caused by small-scale structure in the electron density of the interstellar plasma. Dynamic spectra of ISS show modulation in radio frequency and time. Here we relate the (two-dimensional) power spectrum of the dynamic spectrum-the secondary spectrum-to the scattered image of the source. Recent work has identified remarkable parabolic arcs in secondary spectra. Each point in a secondary spectrum corresponds to interference between points in the scattered image with a certain Doppler shift and a certain delay. The parabolic arc corresponds to the quadratic relation between differential Doppler shift and delay through their common dependence on scattering angle. We show that arcs will occur in all media that scatter significant power at angles larger than the rms angle. Thus, effects such as source diameter, steep spectra, and dissipation scales, which truncate high angle scattering, also truncate arcs. Arcs are equally visible in simulations of nondispersive scattering. They are enhanced by anisotropic scattering when the spatial structure is elongated perpendicular to the velocity. In weak scattering the secondary spectrum is directly mapped from the scattered image, and this mapping can be inverted. We discuss additional observed phenomena including multiple arcs and reverse arclets oriented oppositely to the main arc. These phenomena persist for many refractive scattering times, suggesting that they are due to large-scale density structures, rather than low-frequency components of Kolmogorov turbulence.

A study of tungsten spectra using large helical device and compact electron beam ion trap in NIFS

DOE Office of Scientific and Technical Information (OSTI.GOV)

Morita, S.; Goto, M.; Murakami, I.

2013-07-11

Tungsten spectra have been observed from Large Helical Device (LHD) and Compact electron Beam Ion Trap (CoBIT) in wavelength ranges of visible to EUV. The EUV spectra with unresolved transition array (UTA), e.g., 6g-4f, 5g-4f, 5f-4d and 5p-4d transitions for W{sup +24-+33}, measured from LHD plasmas are compared with those measured from CoBIT with monoenergetic electron beam ({<=}2keV). The tungsten spectra from LHD are well analyzed based on the knowledge from CoBIT tungsten spectra. The C-R model code has been developed to explain the UTA spectra in details. Radial profiles of EUV spectra from highly ionized tungsten ions have beenmore » measured and analyzed by impurity transport simulation code with ADPAK atomic database code to examine the ionization balance determined by ionization and recombination rate coefficients. As the first trial, analysis of the tungsten density in LHD plasmas is attempted from radial profile of Zn-like WXLV (W{sup 44+}) 4p-4s transition at 60.9A based on the emission rate coefficient calculated with HULLAC code. As a result, a total tungsten ion density of 3.5 Multiplication-Sign 10{sup 10}cm{sup -3} at the plasma center is reasonably obtained. In order to observe the spectra from tungsten ions in lower-ionized charge stages, which can give useful information on the tungsten influx in fusion plasmas, the ablation cloud of the impurity pellet is directly measured with visible spectroscopy. A lot of spectra from neutral and singly ionized tungsten are observed and some of them are identified. A magnetic forbidden line from highly ionized tungsten ions has been examined and Cd-like WXXVII (W{sup 26+}) at 3893.7A is identified as the ground-term fine-structure transition of 4f{sup 23}H{sub 5}-{sup 3}H{sub 4}. The possibility of {alpha} particle diagnostic in D-T burning plasmas using the magnetic forbidden line is discussed.« less

A study of tungsten spectra using large helical device and compact electron beam ion trap in NIFS

NASA Astrophysics Data System (ADS)

Morita, S.; Dong, C. F.; Goto, M.; Kato, D.; Murakami, I.; Sakaue, H. A.; Hasuo, M.; Koike, F.; Nakamura, N.; Oishi, T.; Sasaki, A.; Wang, E. H.

2013-07-01

Tungsten spectra have been observed from Large Helical Device (LHD) and Compact electron Beam Ion Trap (CoBIT) in wavelength ranges of visible to EUV. The EUV spectra with unresolved transition array (UTA), e.g., 6g-4f, 5g-4f, 5f-4d and 5p-4d transitions for W+24-+33, measured from LHD plasmas are compared with those measured from CoBIT with monoenergetic electron beam (≤2keV). The tungsten spectra from LHD are well analyzed based on the knowledge from CoBIT tungsten spectra. The C-R model code has been developed to explain the UTA spectra in details. Radial profiles of EUV spectra from highly ionized tungsten ions have been measured and analyzed by impurity transport simulation code with ADPAK atomic database code to examine the ionization balance determined by ionization and recombination rate coefficients. As the first trial, analysis of the tungsten density in LHD plasmas is attempted from radial profile of Zn-like WXLV (W44+) 4p-4s transition at 60.9Å based on the emission rate coefficient calculated with HULLAC code. As a result, a total tungsten ion density of 3.5×1010cm-3 at the plasma center is reasonably obtained. In order to observe the spectra from tungsten ions in lower-ionized charge stages, which can give useful information on the tungsten influx in fusion plasmas, the ablation cloud of the impurity pellet is directly measured with visible spectroscopy. A lot of spectra from neutral and singly ionized tungsten are observed and some of them are identified. A magnetic forbidden line from highly ionized tungsten ions has been examined and Cd-like WXXVII (W26+) at 3893.7Å is identified as the ground-term fine-structure transition of 4f23H5-3H4. The possibility of α particle diagnostic in D-T burning plasmas using the magnetic forbidden line is discussed.

Comparison of Spectra Optia and COBE Spectra apheresis systems' performances for red blood cell exchange procedures.

PubMed

Kim, Jaehyup; Joseph, Ranjit; Matevosyan, Karen; Sarode, Ravi

2016-12-01

Spectra Optia (Terumo BCT, Lakewood, CO) was FDA approved for red blood cell exchange (RBCx) procedures in January 2014 and is expected to replace COBE spectra (Terumo BCT) very soon in the USA. The performance characteristics of these devices for Isovolemic Hemodilution (IHD-RBCx) procedure were compared in this study. A total of 114 IHD-RBCx procedures from 19 patients were analyzed. For every patient, three procedures on each device with similar pre-procedure hematocrits were compared. Pre and post procedure laboratory parameters compared were hemoglobin S (HbS), hematocrits (Hct), platelet counts and fraction of cells remaining (FCR). Statistical analysis was performed using t-test adjusted by the Holm-Bonferroni method to reduce family-wise error rate. There were no significant differences between these two devices in regards to HbS, Hct, FCR and platelet counts (p = > 0.05). However, rinseback volume (124.2 ± 8.9 ml) and normal saline replacement volume during IHD phase (296.1 ± 97.2 ml) were lower in Spectra Optia as compared to COBE Spectra (337 ± 33.8 ml and 326.6 ± 105.2 ml, p value <0.001 and 0.030 respectively). Spectra Optia had a longer run time (107.1 ± 15.9 min vs 123.8 ± 19.6 min, p value <0.001) overall. Performance characteristics of Spectra Optia for HbS, Hct and FCR were similar to COBE Spectra for IHD-RBCx. IHD-RBCx procedure on Optia required less normal saline replacement volume and rinse back volume but with overall longer procedure run time. Copyright © 2016. Published by Elsevier Ltd.

Anaerobically Grown Escherichia coli Has an Enhanced Mutation Rate and Distinct Mutational Spectra

PubMed Central

Shewaramani, Sonal; Finn, Thomas J.; Kassen, Rees; Rainey, Paul B.

2017-01-01

Oxidative stress is a major cause of mutation but little is known about how growth in the absence of oxygen impacts the rate and spectrum of mutations. We employed long-term mutation accumulation experiments to directly measure the rates and spectra of spontaneous mutation events in Escherichia coli populations propagated under aerobic and anaerobic conditions. To detect mutations, whole genome sequencing was coupled with methods of analysis sufficient to identify a broad range of mutational classes, including structural variants (SVs) generated by movement of repetitive elements. The anaerobically grown populations displayed a mutation rate nearly twice that of the aerobic populations, showed distinct asymmetric mutational strand biases, and greater insertion element activity. Consistent with mutation rate and spectra observations, genes for transposition and recombination repair associated with SVs were up-regulated during anaerobic growth. Together, these results define differences in mutational spectra affecting the evolution of facultative anaerobes. PMID:28103245

Characterization of Artifacts Introduced by the Empirical Volcano-Scan Atmospheric Correction Commonly Applied to CRISM and OMEGA Near-Infrared Spectra

NASA Technical Reports Server (NTRS)

Wiseman, S.M.; Arvidson, R.E.; Wolff, M. J.; Smith, M. D.; Seelos, F. P.; Morgan, F.; Murchie, S. L.; Mustard, J. F.; Morris, R. V.; Humm, D.;

Characterization of artifacts introduced by the empirical volcano-scan atmospheric correction commonly applied to CRISM and OMEGA near-infrared spectra

NASA Astrophysics Data System (ADS)

Wiseman, S. M.; Arvidson, R. E.; Wolff, M. J.; Smith, M. D.; Seelos, F. P.; Morgan, F.; Murchie, S. L.; Mustard, J. F.; Morris, R. V.; Humm, D.; McGuire, P. C.

2016-05-01

The empirical 'volcano-scan' atmospheric correction is widely applied to martian near infrared CRISM and OMEGA spectra between ∼1000 and ∼2600 nm to remove prominent atmospheric gas absorptions with minimal computational investment. This correction method employs division by a scaled empirically-derived atmospheric transmission spectrum that is generated from observations of the martian surface in which different path lengths through the atmosphere were measured and transmission calculated using the Beer-Lambert Law. Identifying and characterizing both artifacts and residual atmospheric features left by the volcano-scan correction is important for robust interpretation of CRISM and OMEGA volcano-scan corrected spectra. In order to identify and determine the cause of spectral artifacts introduced by the volcano-scan correction, we simulated this correction using a multiple scattering radiative transfer algorithm (DISORT). Simulated transmission spectra that are similar to actual CRISM- and OMEGA-derived transmission spectra were generated from modeled Olympus Mons base and summit spectra. Results from the simulations were used to investigate the validity of assumptions inherent in the volcano-scan correction and to identify artifacts introduced by this method of atmospheric correction. We found that the most prominent artifact, a bowl-shaped feature centered near 2000 nm, is caused by the inaccurate assumption that absorption coefficients of CO2 in the martian atmosphere are independent of column density. In addition, spectral albedo and slope are modified by atmospheric aerosols. Residual atmospheric contributions that are caused by variable amounts of dust aerosols, ice aerosols, and water vapor are characterized by the analysis of CRISM volcano-scan corrected spectra from the same location acquired at different times under variable atmospheric conditions.

Combinatorial Approach for Large-scale Identification of Linked Peptides from Tandem Mass Spectrometry Spectra*

PubMed Central

Wang, Jian; Anania, Veronica G.; Knott, Jeff; Rush, John; Lill, Jennie R.; Bourne, Philip E.; Bandeira, Nuno

2014-01-01

The combination of chemical cross-linking and mass spectrometry has recently been shown to constitute a powerful tool for studying protein–protein interactions and elucidating the structure of large protein complexes. However, computational methods for interpreting the complex MS/MS spectra from linked peptides are still in their infancy, making the high-throughput application of this approach largely impractical. Because of the lack of large annotated datasets, most current approaches do not capture the specific fragmentation patterns of linked peptides and therefore are not optimal for the identification of cross-linked peptides. Here we propose a generic approach to address this problem and demonstrate it using disulfide-bridged peptide libraries to (i) efficiently generate large mass spectral reference data for linked peptides at a low cost and (ii) automatically train an algorithm that can efficiently and accurately identify linked peptides from MS/MS spectra. We show that using this approach we were able to identify thousands of MS/MS spectra from disulfide-bridged peptides through comparison with proteome-scale sequence databases and significantly improve the sensitivity of cross-linked peptide identification. This allowed us to identify 60% more direct pairwise interactions between the protein subunits in the 20S proteasome complex than existing tools on cross-linking studies of the proteasome complexes. The basic framework of this approach and the MS/MS reference dataset generated should be valuable resources for the future development of new tools for the identification of linked peptides. PMID:24493012

Improved quantitative analysis of spectra using a new method of obtaining derivative spectra based on a singular perturbation technique.

PubMed

Li, Zhigang; Wang, Qiaoyun; Lv, Jiangtao; Ma, Zhenhe; Yang, Linjuan

2015-06-01

Spectroscopy is often applied when a rapid quantitative analysis is required, but one challenge is the translation of raw spectra into a final analysis. Derivative spectra are often used as a preliminary preprocessing step to resolve overlapping signals, enhance signal properties, and suppress unwanted spectral features that arise due to non-ideal instrument and sample properties. In this study, to improve quantitative analysis of near-infrared spectra, derivatives of noisy raw spectral data need to be estimated with high accuracy. A new spectral estimator based on singular perturbation technique, called the singular perturbation spectra estimator (SPSE), is presented, and the stability analysis of the estimator is given. Theoretical analysis and simulation experimental results confirm that the derivatives can be estimated with high accuracy using this estimator. Furthermore, the effectiveness of the estimator for processing noisy infrared spectra is evaluated using the analysis of beer spectra. The derivative spectra of the beer and the marzipan are used to build the calibration model using partial least squares (PLS) modeling. The results show that the PLS based on the new estimator can achieve better performance compared with the Savitzky-Golay algorithm and can serve as an alternative choice for quantitative analytical applications.

Extending a Tandem Mass Spectral Library to Include MS2 Spectra of Fragment Ions Produced In-Source and MSn Spectra.

PubMed

Yang, Xiaoyu; Neta, Pedatsur; Stein, Stephen E

2017-11-01

Tandem mass spectral library searching is finding increased use as an effective means of determining chemical identity in mass spectrometry-based omics studies. We previously reported on constructing a tandem mass spectral library that includes spectra for multiple precursor ions for each analyte. Here we report our method for expanding this library to include MS 2 spectra of fragment ions generated during the ionization process (in-source fragment ions) as well as MS 3 and MS 4 spectra. These can assist the chemical identification process. A simple density-based clustering algorithm was used to cluster all significant precursor ions from MS 1 scans for an analyte acquired during an infusion experiment. The MS 2 spectra associated with these precursor ions were grouped into the same precursor clusters. Subsequently, a new top-down hierarchical divisive clustering algorithm was developed for clustering the spectra from fragmentation of ions in each precursor cluster, including the MS 2 spectra of the original precursors and of the in-source fragments as well as the MS n spectra. This algorithm starts with all the spectra of one precursor in one cluster and then separates them into sub-clusters of similar spectra based on the fragment patterns. Herein, we describe the algorithms and spectral evaluation methods for extending the library. The new library features were demonstrated by searching the high resolution spectra of E. coli extracts against the extended library, allowing identification of compounds and their in-source fragment ions in a manner that was not possible before. Graphical Abstract ᅟ.

Absorption spectra of PTCDI: A combined UV-Vis and TD-DFT study

NASA Astrophysics Data System (ADS)

Oltean, Mircea; Calborean, Adrian; Mile, George; Vidrighin, Mihai; Iosin, Monica; Leopold, Loredana; Maniu, Dana; Leopold, Nicolae; Chiş, Vasile

2012-11-01

Absorption spectra of PTCDI (3,4,9,10-perylene-tetracarboxylic-diimide) have been investigated in chloroform, N,N'-dimethylformamide (DMF) and dimethylsulfoxide (DMSO). While no signature of assembled PTCDI molecules is observed in chloroform solution, distinct bands assigned to their aggregation have been identified in DMF and DMSO solutions. PTCDI monomers show very similar absorption patterns in chloroform and DMSO solutions. Experimental data, including the vibronic structure of the absorption spectra were explained based on the Franck-Condon approximation and quantum chemical results obtained at PBE0-DCP/6-31+G(d,p) level of theory. Geometry optimization of the first excited state leads to a nice agreement between the calculated adiabatic transition energies and experimental data.

Effects of concentration on the microwave dielectric spectra of aqueous urea solutions

NASA Astrophysics Data System (ADS)

Lyashchenko, A. K.; Dunyashev, V. S.; Zasetsky, A. Yu.

2017-05-01

Several models of relaxation for the dielectric spectra of aqueous urea solutions in the microwave region are compared. The spectra are shown to contain two main Debye components arising from the rotational motions of urea and water molecules. Two essentially different concentration regions in urea solutions are identified. The first is characterized by a small increase in the mobility of water molecules (τ1 = 7.8 ps) and the existence of hydrated urea molecules (τ2 = 19 ps). Due to the aggregation of urea molecules, the relaxation times for the latter process grow considerably in highly concentrated solutions. At the same time, faster molecular motions (τ3 = 6 ps) are observed for water molecules.

Parmeterization of spectra

NASA Technical Reports Server (NTRS)

Cornish, C. R.

1983-01-01

Following reception and analog to digital conversion (A/D) conversion, atmospheric radar backscatter echoes need to be processed so as to obtain desired information about atmospheric processes and to eliminate or minimize contaminating contributions from other sources. Various signal processing techniques have been implemented at mesosphere-stratosphere-troposphere (MST) radar facilities to estimate parameters of interest from received spectra. Such estimation techniques need to be both accurate and sufficiently efficient to be within the capabilities of the particular data-processing system. The various techniques used to parameterize the spectra of received signals are reviewed herein. Noise estimation, electromagnetic interference, data smoothing, correlation, and the Doppler effect are among the specific points addressed.

A Novel Acoustic Sensor Approach to Classify Seeds Based on Sound Absorption Spectra

PubMed Central

Gasso-Tortajada, Vicent; Ward, Alastair J.; Mansur, Hasib; Brøchner, Torben; Sørensen, Claus G.; Green, Ole

2010-01-01

A non-destructive and novel in situ acoustic sensor approach based on the sound absorption spectra was developed for identifying and classifying different seed types. The absorption coefficient spectra were determined by using the impedance tube measurement method. Subsequently, a multivariate statistical analysis, i.e., principal component analysis (PCA), was performed as a way to generate a classification of the seeds based on the soft independent modelling of class analogy (SIMCA) method. The results show that the sound absorption coefficient spectra of different seed types present characteristic patterns which are highly dependent on seed size and shape. In general, seed particle size and sphericity were inversely related with the absorption coefficient. PCA presented reliable grouping capabilities within the diverse seed types, since the 95% of the total spectral variance was described by the first two principal components. Furthermore, the SIMCA classification model based on the absorption spectra achieved optimal results as 100% of the evaluation samples were correctly classified. This study contains the initial structuring of an innovative method that will present new possibilities in agriculture and industry for classifying and determining physical properties of seeds and other materials. PMID:22163455

Astrophysics Meets Atomic Physics: Fe I Line Identifications and Templates for Old Stellar Populations from Warm and Hot Stellar UV Spectra

NASA Astrophysics Data System (ADS)

Peterson, Ruth

2017-08-01

Imaging surveys from the ultraviolet to the infrared are recording ever more distant astronomical sources. Needed to interpret them are high-resolution ultraviolet spectral templates at all metallicities for both old and intermediate-age stars, and the atomic physics data essential to model their spectra. To this end we are proposing new UV spectra of four warm and hot stars spanning a wide range of metallicity. These will provide observational templates of old and young metal-poor turnoff stars, and the laboratory source for the identification of thousands of lines of neutral iron that appear in stellar spectra but are not identified in laboratory spectra. By matching existing and new stellar spectra to calculations of energy levels, line wavelengths, and gf-values, Peterson & Kurucz (2015) and Peterson, Kurucz, & Ayres (2017) identified 124 Fe I levels with energies up to 8.4eV. These provided 3000 detectable Fe I lines from 1600A to 5.4mu, and yielded empirical gf-values for 640 of these. Here we propose high-resolution UV spectra reaching 1780A for the first time at the turnoff, to detect and identify the strongest Fe I lines at 1800 - 1850A. This should add 250 new Fe I levels. These spectra, plus one at lower resolution reaching 1620A, will also provide empirical UV templates for turnoff stars at high redshifts as well as low. This is essential to deriving age and metallicity independently for globular clusters and old galaxies out to z 3. It will also improve abundances of trace elements in metal-poor stars, constraining nucleosynthesis at early epochs and aiding the reconstruction of the populations of the Milky Way halo and of nearby globular clusters.

Real-time detection method and system for identifying individual aerosol particles

DOEpatents

Gard, Eric E [San Francisco, CA; Coffee, Keith R [Patterson, CA; Frank, Matthias [Oakland, CA; Tobias, Herbert J [Kensington, CA; Fergenson, David P [Alamo, CA; Madden, Norm [Livermore, CA; Riot, Vincent J [Berkeley, CA; Steele, Paul T [Livermore, CA; Woods, Bruce W [Livermore, CA

2007-08-21

An improved method and system of identifying individual aerosol particles in real time. Sample aerosol particles are collimated, tracked, and screened to determine which ones qualify for mass spectrometric analysis based on predetermined qualification or selection criteria. Screening techniques include one or more of determining particle size, shape, symmetry, and fluorescence. Only qualifying particles passing all screening criteria are subject to desorption/ionization and single particle mass spectrometry to produce corresponding test spectra, which is used to determine the identities of each of the qualifying aerosol particles by comparing the test spectra against predetermined spectra for known particle types. In this manner, activation cycling of a particle ablation laser of a single particle mass spectrometer is reduced.

De novo protein sequencing by combining top-down and bottom-up tandem mass spectra.

PubMed

Liu, Xiaowen; Dekker, Lennard J M; Wu, Si; Vanduijn, Martijn M; Luider, Theo M; Tolić, Nikola; Kou, Qiang; Dvorkin, Mikhail; Alexandrova, Sonya; Vyatkina, Kira; Paša-Tolić, Ljiljana; Pevzner, Pavel A

2014-07-03

There are two approaches for de novo protein sequencing: Edman degradation and mass spectrometry (MS). Existing MS-based methods characterize a novel protein by assembling tandem mass spectra of overlapping peptides generated from multiple proteolytic digestions of the protein. Because each tandem mass spectrum covers only a short peptide of the target protein, the key to high coverage protein sequencing is to find spectral pairs from overlapping peptides in order to assemble tandem mass spectra to long ones. However, overlapping regions of peptides may be too short to be confidently identified. High-resolution mass spectrometers have become accessible to many laboratories. These mass spectrometers are capable of analyzing molecules of large mass values, boosting the development of top-down MS. Top-down tandem mass spectra cover whole proteins. However, top-down tandem mass spectra, even combined, rarely provide full ion fragmentation coverage of a protein. We propose an algorithm, TBNovo, for de novo protein sequencing by combining top-down and bottom-up MS. In TBNovo, a top-down tandem mass spectrum is utilized as a scaffold, and bottom-up tandem mass spectra are aligned to the scaffold to increase sequence coverage. Experiments on data sets of two proteins showed that TBNovo achieved high sequence coverage and high sequence accuracy.

Spectra of M Asteroids V1.0

NASA Astrophysics Data System (ADS)

Fornasier, S.; Clark, B. E.; Migliorini, A.; Ockert-Bell, M.

2011-08-01

This data set contains reduced composite visual and near-infrared spectra of thirty M-type asteroids, observed over the years 2004-2008 and presented in Fornasier et al. (2010). The spectra were taken with the Dolores and NICS instruments at the Telescopio Nationale Galileo (TNG) in La Palma, with the EMMI and SOFI instruments at the ESO New Technology Telescope (NTT) in Chile, and with the SPeX instrument at the Infrared Telescope Facility (IRTF) in Hawaii. The individual spectra from the various instruments used to produce the composite spectra are also included.

Simultaneous separation and identification of limonoids from citrus using liquid chromatography-collision-induced dissociation mass spectra.

PubMed

Jayaprakasha, Guddadarangavvanahally K; Dandekar, Deepak V; Tichy, Shane E; Patil, Bhimanagouda S

2011-01-01

Limonoids are considered as potential cancer chemopreventive agents and are widely distributed in the Citrus genus as aglycones and glucosides. In the present study, reversed-phase HPLC coupled with CID mass spectra was developed for the simultaneous separation and identification of aglycones and glucosides of limonoids from citrus. Five aglycones such as limonin, deacetyl nomilin, ichangin, isolimonoic acid and nomilin were identified by positive ion CID MS/MS, whereas five glucosides, viz. limonin glucoside, isoobacunoic acid glucoside, obacunone glucoside, deacetyl nomilinic acid glucoside and nomilinic acid glucoside were analyzed by negative ion CID mass spectra. The developed method was successfully applied to complex citrus samples for the separation and identification of aglycones and glucosides. Citrus seeds were extracted with methanol and partially purified and analyzed by LC-CID mass spectra. The separation was achieved by C-18 column; eight limonoids were identified by comparing the retention times and mass spectral fragmentation. To the best of our knowledge, this is the first report on the identification of citrus limonoids using CID technique. Copyright © 2011 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim.

Effect of Palagonite Dust Deposition on the Automated Detection of Carbonate Vis/NIR Spectra

NASA Technical Reports Server (NTRS)

Gilmore, Martha S.; Merrill, Matthew D.; Castano, Rebecca; Bornstein, Benjamin; Greenwood, James

2004-01-01

Currently Mars missions can collect more data than can be returned. Future rovers of increased mission lifetime will benefit from onboard autonomous data processing systems to guide the selection, measurement and return of scientifically important data. One approach is to train a neural net to recognize spectral reflectance characteristics of minerals of interest. We have developed a carbonate detector using a neural net algorithm trained on 10,000 synthetic Vis/NIR (350-2500 nm) spectra. The detector was able to correctly identify carbonates in the spectra of 30 carbonate and noncarbonate field samples with 100% success. However, Martian dust coatings strongly affect the spectral characteristics of surface rocks potentially masking the underlying substrate rock. In this experiment, we measure Vis/NIR spectra of calcite coated with different thicknesses of palagonite dust and evaluate the performance of the carbonate detector.

The composite load spectra project

NASA Technical Reports Server (NTRS)

Newell, J. F.; Ho, H.; Kurth, R. E.

1990-01-01

Probabilistic methods and generic load models capable of simulating the load spectra that are induced in space propulsion system components are being developed. Four engine component types (the transfer ducts, the turbine blades, the liquid oxygen posts and the turbopump oxidizer discharge duct) were selected as representative hardware examples. The composite load spectra that simulate the probabilistic loads for these components are typically used as the input loads for a probabilistic structural analysis. The knowledge-based system approach used for the composite load spectra project provides an ideal environment for incremental development. The intelligent database paradigm employed in developing the expert system provides a smooth coupling between the numerical processing and the symbolic (information) processing. Large volumes of engine load information and engineering data are stored in database format and managed by a database management system. Numerical procedures for probabilistic load simulation and database management functions are controlled by rule modules. Rules were hard-wired as decision trees into rule modules to perform process control tasks. There are modules to retrieve load information and models. There are modules to select loads and models to carry out quick load calculations or make an input file for full duty-cycle time dependent load simulation. The composite load spectra load expert system implemented today is capable of performing intelligent rocket engine load spectra simulation. Further development of the expert system will provide tutorial capability for users to learn from it.

Low-density laboratory spectra near the He ii λ304 line

DOE PAGES

Träbert, Elmar; Beiersdorfer, Peter; Brickhouse, Nancy S.; ...

2016-02-02

Aims. Our aim is to interpret the EUV spectra of the solar corona, one hopes for laboratory data of specific chemical elements obtained under coronal conditions. Methods. EUV spectra of He, C, N, O, F, Ne, S, Ar, Fe, and Ni in a 40 Å wide wavelength interval near λ304 were excited in an electron beam ion trap. Results. We observe some two hundred lines about half of which are not yet identified and included in spectral models. Conclusions. Lastly, our data provide a check on the atomic data bases underlying the spectral models that are used to interpret solarmore » corona data. However, a multitude of mostly weak additional lines taken together represent a flux that is comparable to that of various primary lines.« less

Spatially Resolved Mid-IR Spectra from Meteorites; Linking Composition, Crystallographic Orientation and Spectra on the Micro-Scale

NASA Astrophysics Data System (ADS)

Stephen, N. R.

2016-08-01

IR spectroscopy is used to infer composition of extraterrestrial bodies, comparing bulk spectra to databases of separate mineral phases. We extract spatially resolved meteorite-specific spectra from achondrites with respect to zonation and orientation.

A new method for detecting velocity shifts and distortions between optical spectra

DOE Office of Scientific and Technical Information (OSTI.GOV)

Evans, Tyler M.; Murphy, Michael T., E-mail: tevans@astro.swin.edu.au

2013-12-01

Recent quasar spectroscopy from the Very Large Telescope (VLT) and Keck suggests that fundamental constants may not actually be constant. To better confirm or refute this result, systematic errors between telescopes must be minimized. We present a new method to directly compare spectra of the same object and measure any velocity shifts between them. This method allows for the discovery of wavelength-dependent velocity shifts between spectra, i.e., velocity distortions, that could produce spurious detections of cosmological variations in fundamental constants. This 'direct comparison' method has several advantages over alternative techniques: it is model-independent (cf. line-fitting approaches), blind, in that spectralmore » features do not need to be identified beforehand, and it produces meaningful uncertainty estimates for the velocity shift measurements. In particular, we demonstrate that, when comparing echelle-resolution spectra with unresolved absorption features, the uncertainty estimates are reliable for signal-to-noise ratios ≳7 per pixel. We apply this method to spectra of quasar J2123–0050 observed with Keck and the VLT and find no significant distortions over long wavelength ranges (∼1050 Å) greater than ≈180 m s{sup –1}. We also find no evidence for systematic velocity distortions within echelle orders greater than 500 m s{sup –1}. Moreover, previous constraints on cosmological variations in the proton-electron mass ratio should not have been affected by velocity distortions in these spectra by more than 4.0 ± 4.2 parts per million. This technique may also find application in measuring stellar radial velocities in search of extra-solar planets and attempts to directly observe the expansion history of the universe using quasar absorption spectra.« less

Infrared Spectra of Polycyclic Aromatic Hydrocarbons: Nitrogen Substitution

NASA Technical Reports Server (NTRS)

Bauschlicher, Charles W.; Arnold, James O. (Technical Monitor)

1998-01-01

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.

Evaluation of potential emission spectra for the reliable classification of fluorescently coded materials

NASA Astrophysics Data System (ADS)

Brunner, Siegfried; Kargel, Christian

2011-06-01

The conservation and efficient use of natural and especially strategic resources like oil and water have become global issues, which increasingly initiate environmental and political activities for comprehensive recycling programs. To effectively reutilize oil-based materials necessary in many industrial fields (e.g. chemical and pharmaceutical industry, automotive, packaging), appropriate methods for a fast and highly reliable automated material identification are required. One non-contacting, color- and shape-independent new technique that eliminates the shortcomings of existing methods is to label materials like plastics with certain combinations of fluorescent markers ("optical codes", "optical fingerprints") incorporated during manufacture. Since time-resolved measurements are complex (and expensive), fluorescent markers must be designed that possess unique spectral signatures. The number of identifiable materials increases with the number of fluorescent markers that can be reliably distinguished within the limited wavelength band available. In this article we shall investigate the reliable detection and classification of fluorescent markers with specific fluorescence emission spectra. These simulated spectra are modeled based on realistic fluorescence spectra acquired from material samples using a modern VNIR spectral imaging system. In order to maximize the number of materials that can be reliably identified, we evaluate the performance of 8 classification algorithms based on different spectral similarity measures. The results help guide the design of appropriate fluorescent markers, optical sensors and the overall measurement system.

VizieR Online Data Catalog: GTC spectra of z~2.3 quasars (Sulentic+, 2014)

NASA Astrophysics Data System (ADS)

Sulentic, J. W.; Marziani, P.; Del Olmo, A.; Dultzin, D.; Perea, J.; Negrete, C. A.

2014-09-01

Spectroscopic data for 22 intermediate redshift quasars are identified in Table 1. Actual data files are in FITS format in the spectra sub-directory. Each individual spectrum cover the spectral range 360-770 nm. Units are in wavelength in Angstrom, and specific flux in erg/s/cm2/Angstrom (pW/m3) in the observed frame (i.e., before redshift correction). Full object name (OBJECT), total exposure time (EXPTIME), number of coadded individual spectra (NUM_IMAG), and observation date (DATE-OBS) are reported as records in the FITS header of each spectrum (as in Table 2 of the paper). (2 data files).

An unbalanced spectra classification method based on entropy

NASA Astrophysics Data System (ADS)

Liu, Zhong-bao; Zhao, Wen-juan

2017-05-01

How to solve the problem of distinguishing the minority spectra from the majority of the spectra is quite important in astronomy. In view of this, an unbalanced spectra classification method based on entropy (USCM) is proposed in this paper to deal with the unbalanced spectra classification problem. USCM greatly improves the performances of the traditional classifiers on distinguishing the minority spectra as it takes the data distribution into consideration in the process of classification. However, its time complexity is exponential with the training size, and therefore, it can only deal with the problem of small- and medium-scale classification. How to solve the large-scale classification problem is quite important to USCM. It can be easily obtained by mathematical computation that the dual form of USCM is equivalent to the minimum enclosing ball (MEB), and core vector machine (CVM) is introduced, USCM based on CVM is proposed to deal with the large-scale classification problem. Several comparative experiments on the 4 subclasses of K-type spectra, 3 subclasses of F-type spectra and 3 subclasses of G-type spectra from Sloan Digital Sky Survey (SDSS) verify USCM and USCM based on CVM perform better than kNN (k nearest neighbor) and SVM (support vector machine) in dealing with the problem of rare spectra mining respectively on the small- and medium-scale datasets and the large-scale datasets.

SpecOMS: A Full Open Modification Search Method Performing All-to-All Spectra Comparisons within Minutes.

PubMed

David, Matthieu; Fertin, Guillaume; Rogniaux, Hélène; Tessier, Dominique

2017-08-04

The analysis of discovery proteomics experiments relies on algorithms that identify peptides from their tandem mass spectra. The almost exhaustive interpretation of these spectra remains an unresolved issue. At present, an important number of missing interpretations is probably due to peptides displaying post-translational modifications and variants that yield spectra that are particularly difficult to interpret. However, the emergence of a new generation of mass spectrometers that provide high fragment ion accuracy has paved the way for more efficient algorithms. We present a new software, SpecOMS, that can handle the computational complexity of pairwise comparisons of spectra in the context of large volumes. SpecOMS can compare a whole set of experimental spectra generated by a discovery proteomics experiment to a whole set of theoretical spectra deduced from a protein database in a few minutes on a standard workstation. SpecOMS can ingeniously exploit those capabilities to improve the peptide identification process, allowing strong competition between all possible peptides for spectrum interpretation. Remarkably, this software resolves the drawbacks (i.e., efficiency problems and decreased sensitivity) that usually accompany open modification searches. We highlight this promising approach using results obtained from the analysis of a public human data set downloaded from the PRIDE (PRoteomics IDEntification) database.

Anisotropic spectra of acoustic type turbulence

DOE Office of Scientific and Technical Information (OSTI.GOV)

Kuznetsov, E.; P.N. Lebedev Physical Institute, 53 Leninsky Ave., 119991 Moscow; Krasnoselskikh, V.

2008-06-15

The problem of spectra for acoustic type of turbulence generated by shocks being randomly distributed in space is considered. It is shown that for turbulence with a weak anisotropy, such spectra have the same dependence in k-space as the Kadomtsev-Petviashvili spectrum: E(k){approx}k{sup -2}. However, the frequency spectrum has always the falling {approx}{omega}{sup -2}, independent of anisotropy. In the strong anisotropic case the energy distribution relative to wave vectors takes anisotropic dependence, forming in the large-k region spectra of the jet type.

Brain metabolic pattern analysis using a magnetic resonance spectra classification software in experimental stroke.

PubMed

Jiménez-Xarrié, Elena; Davila, Myriam; Candiota, Ana Paula; Delgado-Mederos, Raquel; Ortega-Martorell, Sandra; Julià-Sapé, Margarida; Arús, Carles; Martí-Fàbregas, Joan

2017-01-13

Magnetic resonance spectroscopy (MRS) provides non-invasive information about the metabolic pattern of the brain parenchyma in vivo. The SpectraClassifier software performs MRS pattern-recognition by determining the spectral features (metabolites) which can be used objectively to classify spectra. Our aim was to develop an Infarct Evolution Classifier and a Brain Regions Classifier in a rat model of focal ischemic stroke using SpectraClassifier. A total of 164 single-voxel proton spectra obtained with a 7 Tesla magnet at an echo time of 12 ms from non-infarcted parenchyma, subventricular zones and infarcted parenchyma were analyzed with SpectraClassifier ( http://gabrmn.uab.es/?q=sc ). The spectra corresponded to Sprague-Dawley rats (healthy rats, n = 7) and stroke rats at day 1 post-stroke (acute phase, n = 6 rats) and at days 7 ± 1 post-stroke (subacute phase, n = 14). In the Infarct Evolution Classifier, spectral features contributed by lactate + mobile lipids (1.33 ppm), total creatine (3.05 ppm) and mobile lipids (0.85 ppm) distinguished among non-infarcted parenchyma (100% sensitivity and 100% specificity), acute phase of infarct (100% sensitivity and 95% specificity) and subacute phase of infarct (78% sensitivity and 100% specificity). In the Brain Regions Classifier, spectral features contributed by myoinositol (3.62 ppm) and total creatine (3.04/3.05 ppm) distinguished among infarcted parenchyma (100% sensitivity and 98% specificity), non-infarcted parenchyma (84% sensitivity and 84% specificity) and subventricular zones (76% sensitivity and 93% specificity). SpectraClassifier identified candidate biomarkers for infarct evolution (mobile lipids accumulation) and different brain regions (myoinositol content).

Clustering analysis of line indices for LAMOST spectra with AstroStat

NASA Astrophysics Data System (ADS)

Chen, Shu-Xin; Sun, Wei-Min; Yan, Qi

2018-06-01

The application of data mining in astronomical surveys, such as the Large Sky Area Multi-Object Fiber Spectroscopic Telescope (LAMOST) survey, provides an effective approach to automatically analyze a large amount of complex survey data. Unsupervised clustering could help astronomers find the associations and outliers in a big data set. In this paper, we employ the k-means method to perform clustering for the line index of LAMOST spectra with the powerful software AstroStat. Implementing the line index approach for analyzing astronomical spectra is an effective way to extract spectral features for low resolution spectra, which can represent the main spectral characteristics of stars. A total of 144 340 line indices for A type stars is analyzed through calculating their intra and inter distances between pairs of stars. For intra distance, we use the definition of Mahalanobis distance to explore the degree of clustering for each class, while for outlier detection, we define a local outlier factor for each spectrum. AstroStat furnishes a set of visualization tools for illustrating the analysis results. Checking the spectra detected as outliers, we find that most of them are problematic data and only a few correspond to rare astronomical objects. We show two examples of these outliers, a spectrum with abnormal continuumand a spectrum with emission lines. Our work demonstrates that line index clustering is a good method for examining data quality and identifying rare objects.

Extreme ultraviolet spectra of multiply charged tungsten ions

NASA Astrophysics Data System (ADS)

Mita, Momoe; Sakaue, Hiroyuki A.; Kato, Daiji; Murakami, Izumi; Nakamura, Nobuyuki

2017-11-01

We present extreme ultraviolet spectra of multiply charged tungsten ions observed with an electron beam ion trap. The observed spectra are compared with previous experimental results and theoretical spectra obtained with a collisional radiative model.

Precise Wavelengths and Energy Levels for the Spectra of Cr I, Mn I, and Mn III, and Branching Fractions for the Spectra of Fe II and Cr II

NASA Astrophysics Data System (ADS)

Nave, Gillian

University of WisconsinMadison (UW) accurate lifetimes exist for many of the most important levels of the irongroup elements needed for the interpretation of astrophysical spectra. The accuracy of the oscillator strengths is now limited by the accuracy of the branching fractions, particularly when the branches from an upper level span a wide wavelength range that requires multiple calibration lamps. A laser-driven light source as a calibration lamp will reduce the calibration uncertainty in the UV region. Our FT and grating spectrometers will be used to extend the wavelength region of the measurements from 120 nm to 2500 nm. Fe II and Cr II give thousands of lines in the UV stellar spectra but accurate oscillator strengths are available only for a few hundred in each species. Many lines remain unidentified in the laboratory spectra of Fe/Ne and Cr/Ne hollow cathode lamps that correspond to lines in stellar spectra. The proposed atlases and linelists of these lamps will assist astronomers in confirming the species of these spectra lines and help them to identify lines of other elements in stellar spectra that are not blended with iron or chromium lines. These measurements will be of importance in interpreting spectra obtained from many current and future NASA missions including the Hubble Space Telescope, the James Webb Space Telescope and SOFIA. They will be particularly important in the analysis of spectra from the ASTRAL project - a large HST Treasury program that recorded the spectra of 29 bright and characteristic stars at high resolution and high signal-to-noise ratio. They will also be important for the interpretation of spectra from ground-based optical and infrared spectrographs. The proposed work thus supports the NASA Objective to explore the universe to understand its origin, structure, evolution and destiny

Carbon K-edge spectra of carbonate minerals.

PubMed

Brandes, Jay A; Wirick, Sue; Jacobsen, Chris

2010-09-01

Carbon K-edge X-ray spectroscopy has been applied to the study of a wide range of organic samples, from polymers and coals to interstellar dust particles. Identification of carbonaceous materials within these samples is accomplished by the pattern of resonances in the 280-320 eV energy region. Carbonate minerals are often encountered in the study of natural samples, and have been identified by a distinctive resonance at 290.3 eV. Here C K-edge and Ca L-edge spectra from a range of carbonate minerals are presented. Although all carbonates exhibit a sharp 290 eV resonance, both the precise position of this resonance and the positions of other resonances vary among minerals. The relative strengths of the different carbonate resonances also vary with crystal orientation to the linearly polarized X-ray beam. Intriguingly, several carbonate minerals also exhibit a strong 288.6 eV resonance, consistent with the position of a carbonyl resonance rather than carbonate. Calcite and aragonite, although indistinguishable spectrally at the C K-edge, exhibited significantly different spectra at the Ca L-edge. The distinctive spectral fingerprints of carbonates provide an identification tool, allowing for the examination of such processes as carbon sequestration in minerals, Mn substitution in marine calcium carbonates (dolomitization) and serpentinization of basalts.

The Spitzer Atlas of Stellar Spectra (SASS)

NASA Astrophysics Data System (ADS)

Ardila, David R.; Van Dyk, Schuyler D.; Makowiecki, Wojciech; Stauffer, John; Song, Inseok; Rho, Jeonghee; Fajardo-Acosta, Sergio; Hoard, D. W.; Wachter, Stefanie

2010-12-01

We present the Spitzer Atlas of Stellar Spectra, which includes 159 stellar spectra (5-32 μm R ~ 100) taken with the Infrared Spectrograph on the Spitzer Space Telescope. This Atlas gathers representative spectra of a broad section of the Hertzsprung-Russell diagram, intended to serve as a general stellar spectral reference in the mid-infrared. It includes stars from all luminosity classes, as well as Wolf-Rayet (WR) objects. Furthermore, it includes some objects of intrinsic interest, such as blue stragglers and certain pulsating variables. All of the spectra have been uniformly reduced, and all are available online. For dwarfs and giants, the spectra of early-type objects are relatively featureless, characterized by the presence of hydrogen lines in A spectral types. Besides these, the most noticeable photospheric features correspond to water vapor and silicon monoxide in late-type objects and methane and ammonia features at the latest spectral types. Most supergiant spectra in the Atlas present evidence of circumstellar gas and/or dust. The sample includes five M supergiant spectra, which show strong dust excesses and in some cases polycyclic aromatic hydrocarbon features. Sequences of WR stars present the well-known pattern of lines of He I and He II, as well as forbidden lines of ionized metals. The characteristic flat-top shape of the [Ne III] line is evident even at these low spectral resolutions. Several Luminous Blue Variables and other transition stars are present in the Atlas and show very diverse spectra, dominated by circumstellar gas and dust features. We show that the [8]-[24] Spitzer colors (IRAC and MIPS) are poor predictors of spectral type for most luminosity classes.

The Spitzer Atlas of Stellar Spectra (SASS)

NASA Astrophysics Data System (ADS)

Ardila, D. R.; van Dyk, S. D., Makowiecki, W.; Stauffer, J.; Song, I.; Ro, J.; Fajardo-Acosta, S.; Hoard, D. W.; Wachter, S.

2011-11-01

We present the Spitzer Atlas of Stellar Spectra (SASS), which includes 159 stellar spectra (5 to 32 micron; R about 100) taken with the Infrared Spectrograph on the Spitzer Space Telescope. This Atlas gathers representative spectra of a broad section of the Hertzsprung-Russell diagram, intended to serve as a general stellar spectral reference in the mid-infrared. It includes stars from all luminosity classes, as well as Wolf-Rayet (WR) objects. Furthermore, it includes some objects of intrinsic interest, like blue stragglers and certain pulsating variables. All the spectra have been uniformly reduced, and all are available online. For dwarfs and giants, the spectra of early-type objects are relatively featureless, dominated by Hydrogen lines around A spectral types. Besides these, the most noticeable photospheric features correspond to water vapor and silicon monoxide in late-type objects and methane and ammonia features at the latest spectral types. Most supergiant spectra in the Atlas present evidence of circumstellar gas. The sample includes five M supergiant spectra, which show strong dust excesses and in some cases PAH features. Sequences of WR stars present the well-known pattern of lines of He I and He II, as well as forbidden lines of ionized metals. The characteristic flat-top shape of the [Ne III] line is evident even at these low spectral resolutions. Several Luminous Blue Variables and other transition stars are present in the Atlas and show very diverse spectra, dominated by circumstellar gas and dust features. We show that the [8]-[24] Spitzer colors (IRAC and MIPS) are poor predictors of spectral type for most luminosity classes.

Theoretical infrared spectra of some model polycyclic aromatic hydrocarbons - Effect of ionization

NASA Technical Reports Server (NTRS)

De Frees, D. J.; Miller, M. D.; Talbi, D.; Pauzat, F.; Ellinger, Y.

1993-01-01

In order to test the hypothesis of ionized PAHs as possible carriers of the UIR bands, we realized a computational exploration on selected PAHs of small dimension in order to identify which changes ionization would induce on their IR spectra. In this study we performed ab initio calculations of the spectra of neutral and positively ionized naphthalene, anthracene, and pyrene. The results are significantly important. The frequencies in the cations are slightly shifted with respect to the neutral species, but no general conclusion can be reached from the three molecules considered. By contrast, the relative intensities of most vibrations are strongly affected by ionization, leading to a much better agreement between the calculated CH/CC vibration intensity ratios and those deduced from observations.

USING AN ACCURATE MASS, TRIPLE QUADRUPOLE MASS SPECTROMETER AND AN ION CORRELATION PROGRAM TO IDENTIFY COMPOUNDS

EPA Science Inventory

Most compounds are not found in mass spectral libraries and must be identified by other means. Often, compound identities can be deduced from the compositions of the ions in their mass spectra and review of the chemical literature. Confirmation is provided by mass spectra and r...

NIST Databases on Atomic Spectra

NASA Astrophysics Data System (ADS)

Reader, J.; Wiese, W. L.; Martin, W. C.; Musgrove, A.; Fuhr, J. R.

2002-11-01

The NIST atomic and molecular spectroscopic databases now available on the World Wide Web through the NIST Physics Laboratory homepage include Atomic Spectra Database, Ground Levels and Ionization Energies for the Neutral Atoms, Spectrum of Platinum Lamp for Ultraviolet Spectrograph Calibration, Bibliographic Database on Atomic Transition Probabilities, Bibliographic Database on Atomic Spectral Line Broadening, and Electron-Impact Ionization Cross Section Database. The Atomic Spectra Database (ASD) [1] offers evaluated data on energy levels, wavelengths, and transition probabilities for atoms and atomic ions. Data are given for some 950 spectra and 70,000 energy levels. About 91,000 spectral lines are included, with transition probabilities for about half of these. Additional data resulting from our ongoing critical compilations will be included in successive new versions of ASD. We plan to include, for example, our recently published data for some 16,000 transitions covering most ions of the iron-group elements, as well as Cu, Kr, and Mo [2]. Our compilations benefit greatly from experimental and theoretical atomic-data research being carried out in the NIST Atomic Physics Division. A new compilation covering spectra of the rare gases in all stages of ionization, for example, revealed a need for improved data in the infrared. We have thus measured these needed data with our high-resolution Fourier transform spectrometer [3]. An upcoming new database will give wavelengths and intensities for the stronger lines of all neutral and singly-ionized atoms, along with energy levels and transition probabilities for the persistent lines [4]. A critical compilation of the transition probabilities of Ba I and Ba II [5] has been completed and several other compilations of atomic transition probabilities are nearing completion. These include data for all spectra of Na, Mg, Al, and Si [6]. Newly compiled data for selected ions of Ne, Mg, Si and S, will form the basis for a new

Vibrationally high-resolved electronic spectra of MCl2 (M=C, Si, Ge, Sn, Pb) and photoelectron spectra of MCl2(.).

PubMed

Ran, Yibin; Pang, Min; Shen, Wei; Li, Ming; He, Rongxing

2016-10-05

We systematically studied the vibrational-resolved electronic spectra of group IV dichlorides using the Franck-Condon approximation combined with the Duschinsky and Herzberg-Teller effects in harmonic and anharmonic frameworks (only the simulation of absorption spectra includes the anharmonicity). Calculated results showed that the band shapes of simulated spectra are in accordance with those of the corresponding experimental or theoretical ones. We found that the symmetric bend mode in progression of absorption is the most active one, whereas the main contributor in photoelectron spectra is the symmetric stretching mode. Moreover, the Duschinsky and anharmonic effects exert weak influence on the absorption spectra, except for PbCl2 molecule. The theoretical insights presented in this work are significant in understanding the photophysical properties of MCl2 (M=C, Si, Ge, Sn, Pb) and studying the Herzberg-Teller and the anharmonic effects on the absorption spectra of new dichlorides of this main group. Copyright © 2016 Elsevier B.V. All rights reserved.

Rapid acquisition of mean Raman spectra of eukaryotic cells for a robust single cell classification.

PubMed

Schie, Iwan W; Kiselev, Roman; Krafft, Christoph; Popp, Jürgen

2016-11-14

Raman spectroscopy has previously been used to identify eukaryotic and prokaryotic cells. While prokaryotic cells are small in size and can be assessed by a single Raman spectrum, the larger size of eukaryotic cells and their complex organization requires the acquisition of multiple Raman spectra to properly characterize them. A Raman spectrum from a diffraction-limited spot at an arbitrary location within a cell results in spectral variations that affect classification approaches. To probe whole cells with Raman imaging at high spatial resolution is time consuming, because a large number of Raman spectra need to be collected, resulting in low cell throughput and impairing statistical analysis due to low cell numbers. Here we propose a method to overcome the effects of cellular heterogeneity by acquiring integrated Raman spectra covering a large portion of a cell. The acquired spectrum represents the mean macromolecular composition of a cell with an exposure time that is comparable to acquisition of a single Raman spectrum. Data sets were collected from T lymphocyte Jurkat cells, and pancreatic cell lines Capan1 and MiaPaca2. Cell classification by support vector machines was compared for single spectra, spectra of images and integrated Raman spectra of cells. The integrated approach provides better and more stable prediction for individual cells, and in the current implementation, the mean macromolecular information of a cell can be acquired faster than with the acquisition of individual spectra from a comparable region. It is expected that this approach will have a major impact on the implementation of Raman based cell classification.

Facilitated assignment of large protein NMR signals with covariance sequential spectra using spectral derivatives.

PubMed

Harden, Bradley J; Nichols, Scott R; Frueh, Dominique P

2014-09-24

Nuclear magnetic resonance (NMR) studies of larger proteins are hampered by difficulties in assigning NMR resonances. Human intervention is typically required to identify NMR signals in 3D spectra, and subsequent procedures depend on the accuracy of this so-called peak picking. We present a method that provides sequential connectivities through correlation maps constructed with covariance NMR, bypassing the need for preliminary peak picking. We introduce two novel techniques to minimize false correlations and merge the information from all original 3D spectra. First, we take spectral derivatives prior to performing covariance to emphasize coincident peak maxima. Second, we multiply covariance maps calculated with different 3D spectra to destroy erroneous sequential correlations. The maps are easy to use and can readily be generated from conventional triple-resonance experiments. Advantages of the method are demonstrated on a 37 kDa nonribosomal peptide synthetase domain subject to spectral overlap.

Analysis of spectra of 3s-3p and 3p-3d transitions of highly-charged copper ions

NASA Astrophysics Data System (ADS)

Su, M. G.; Min, Q.; He, S. Q.; Wu, L.; Sun, R.; Ding, X. B.; Sun, D. X.

2017-08-01

Beam-foil excited spectra in the range of 160-360 Å from highly charged copper ions were identified with the aid of the National Institute of Standards and Technology Atomic Spectra Database and theoretical calculations with Cowan and Flexible Atomic Code (FAC) calculations. Spectra arising from 3s-3p and 3p-3d transitions of Cu13+-Cu22+ ions were considered. The ion fraction at an ion beam energy of 110 MeV was estimated from the equilibrium charge distribution of the fast ion beams after passing through the solid. The corresponding simulated spectra were in good agreement with the experimental result. Our Cowan and FAC calculation results should be useful for further spectral identification and lifetime measurements of highly charged copper ions.

Characterization of signatures from organic compounds in CDA mass spectra of ice particles in Saturn's E-ring

NASA Astrophysics Data System (ADS)

Khawaja, Nozair; Postberg, Frank; Reviol, Rene; Srama, Ralf

2015-04-01

The major source of ice particles in Saturn's E-ring is Enceladus - a geological active moon of Saturn. Enceladus is emanating ice particles from its fractured south polar terrain (SPT), the so-called "Tiger Stripes". The source of Enceladus activity and many of the ice particles is a subsurface ocean. The Cosmic Dust Analyzer (CDA) onboard the Cassini spacecraft is sampling these icy particles and producing TOF mass spectra of cations of impinging particles [1]. Three compositional types of ice particles have been identified from CDA-mass spectra: (i) pure water ice (Type-1) (ii) organic rich (Type-2) (iii) salt rich (Type-3) [2][3]. These organic rich (Type-2) spectra are particularly abundant in the icy jets of Enceladus as we found out during the Cassini's Enceladus flybys (E17 and E18) in 2012 [4]. We present a compositional analysis of the CDA spectra of these organic rich icy grains sampled in the E ring. We have characterized hundreds of Type-2 spectra of impinging ice particles. These were recorded at different impact velocities causing different molecular fragmentation patterns observed in the mass spectra. We defined 3 typical impact speed intervals: (i) 4-7 km/s (ii) 8-11 km/s and (iii) 12-16km/s. Organic features best observed at slow (4-7 km/s) or at intermediate (8-11 km/s) impact velocity ranges. Several classes of organic rich spectra are identified. Classifying Type-2 spectra are according to their characteristic mass lines of possible organic species. We try to infer the composition of each class of organic rich spectra is inferred by using an experimental setup (IR-FL-MALDI) to simulate the CDA spectra of different compositional types. In the laboratory we have used infrared laser to disperse a micro-beam of a water solution [5]. The laser energy is adjusted to simulate different impact velocities of ice particles on the CDA. Four families of organic compounds including alcohols, fatty acids, amines and aromatic, with varying number of carbon

Soft X-ray properties of Seyfert galaxies. I - Spectra

NASA Technical Reports Server (NTRS)

Kruper, J. S.; Canizares, C. R.; Urry, C. M.

1990-01-01

Results are presented from a study of soft X-ray spectra of 75 Seyfert galaxies observed by the Einstein Observatory IPC. The spectra in this sample (mostly high-luminosity Seyfert type 1s) are found to be consistent with a single power-law index alpha = 81. The AGN spectra observed with the IPC are compared with those from higher energy experiments, where AGN spectra have power law indices alpha = 0.7. It is found that the IPC spectra are systematically steeper than the HEAO 1 A-2 spectra of the same Seyfert galaxies, indicating a flattening toward higher energies.

Climatology of tropospheric vertical velocity spectra

NASA Technical Reports Server (NTRS)

Ecklund, W. L.; Gage, K. S.; Balsley, B. B.; Carter, D. A.

1986-01-01

Vertical velocity power spectra obtained from Poker Flat, Alaska; Platteville, Colorado; Rhone Delta, France; and Ponape, East Caroline Islands using 50-MHz clear-air radars with vertical beams are given. The spectra were obtained by analyzing the quietest periods from the one-minute-resolution time series for each site. The lengths of available vertical records ranged from as long as 6 months at Poker Flat to about 1 month at Platteville. The quiet-time vertical velocity spectra are shown. Spectral period ranging from 2 minutes to 4 hours is shown on the abscissa and power spectral density is given on the ordinate. The Brunt-Vaisala (B-V) periods (determined from nearby sounding balloons) are indicated. All spectra (except the one from Platteville) exhibit a peak at periods slightly longer than the B-V period, are flat at longer periods, and fall rapidly at periods less than the B-V period. This behavior is expected for a spectrum of internal waves and is very similar to what is observed in the ocean (Eriksen, 1978). The spectral amplitudes vary by only a factor of 2 or 3 about the mean, and show that under quiet conditions vertical velocity spectra from the troposphere are very similar at widely different locations.

Path spectra derived from inversion of source and site spectra for earthquakes in Southern California

NASA Astrophysics Data System (ADS)

Klimasewski, A.; Sahakian, V. J.; Baltay, A.; Boatwright, J.; Fletcher, J. B.; Baker, L. M.

2017-12-01

A large source of epistemic uncertainty in Ground Motion Prediction Equations (GMPEs) is derived from the path term, currently represented as a simple geometric spreading and intrinsic attenuation term. Including additional physical relationships between the path properties and predicted ground motions would produce more accurate and precise, region-specific GMPEs by reclassifying some of the random, aleatory uncertainty as epistemic. This study focuses on regions of Southern California, using data from the Anza network and Southern California Seismic network to create a catalog of events magnitude 2.5 and larger from 1998 to 2016. The catalog encompasses regions of varying geology and therefore varying path and site attenuation. Within this catalog of events, we investigate several collections of event region-to-station pairs, each of which share similar origin locations and stations so that all events have similar paths. Compared with a simple regional GMPE, these paths consistently have high or low residuals. By working with events that have the same path, we can isolate source and site effects, and focus on the remaining residual as path effects. We decompose the recordings into source and site spectra for each unique event and site in our greater Southern California regional database using the inversion method of Andrews (1986). This model represents each natural log record spectra as the sum of its natural log event and site spectra, while constraining each record to a reference site or Brune source spectrum. We estimate a regional, path-specific anelastic attenuation (Q) and site attenuation (t*) from the inversion site spectra and corner frequency from the inversion event spectra. We then compute the residuals between the observed record data, and the inversion model prediction (event*site spectra). This residual is representative of path effects, likely anelastic attenuation along the path that varies from the regional median attenuation. We examine the

Multifractal spectra in shear flows

NASA Technical Reports Server (NTRS)

Keefe, L. R.; Deane, Anil E.

1989-01-01

Numerical simulations of three-dimensional homogeneous shear flow and fully developed channel flow, are used to calculate the associated multifractal spectra of the energy dissipation field. Only weak parameterization of the results with the nondimensional shear is found, and this only if the flow has reached its asymptotic development state. Multifractal spectra of these flows coincide with those from experiments only at the range alpha less than 1.

Every Cloud has a Silver Lining: Synthesizing Spectra for Exoplanets with Inhomogeneous Aerosol Coverage

NASA Astrophysics Data System (ADS)

DiTomasso, Victoria; Kempton, Eliza; Rauscher, Emily; Roman, Michael

2018-01-01

In order to learn about exoplanets, we observe the light coming from their host stars. In particular, we can observe a host star while its planet is in transit. During transit, we are able to observe light from the star that has passed through the planet’s atmosphere and isolate that signal in a transmission spectrum. Previous transit observations have suggested that some hot Jupiters have aerosols in their atmospheres. We have calculated the effects that non-uniform aerosol coverage would have on the resulting transmission spectra of hot Jupiters. We used 3D atmospheric models of a planet with varying aerosol coverage to produce synthetic transmission spectra of the planet during full transit. We also produced transmission spectra from the start of transit, ingress, and the end of transit, egress, to determine if we can identify whether atmospheric aerosols are concentrated on the east or west side of the exoplanet. This will help us determine global aerosol structure, as well as indicate whether these planets are dominated by photochemically produced haze or directly condensed clouds. Using these spectra, we will test the feasibility of inferring aerosol coverage on a hot Jupiter using the Hubble Space Telescope.

Baseline Correction of Diffuse Reflection Near-Infrared Spectra Using Searching Region Standard Normal Variate (SRSNV).

PubMed

Genkawa, Takuma; Shinzawa, Hideyuki; Kato, Hideaki; Ishikawa, Daitaro; Murayama, Kodai; Komiyama, Makoto; Ozaki, Yukihiro

2015-12-01

An alternative baseline correction method for diffuse reflection near-infrared (NIR) spectra, searching region standard normal variate (SRSNV), was proposed. Standard normal variate (SNV) is an effective pretreatment method for baseline correction of diffuse reflection NIR spectra of powder and granular samples; however, its baseline correction performance depends on the NIR region used for SNV calculation. To search for an optimal NIR region for baseline correction using SNV, SRSNV employs moving window partial least squares regression (MWPLSR), and an optimal NIR region is identified based on the root mean square error (RMSE) of cross-validation of the partial least squares regression (PLSR) models with the first latent variable (LV). The performance of SRSNV was evaluated using diffuse reflection NIR spectra of mixture samples consisting of wheat flour and granular glucose (0-100% glucose at 5% intervals). From the obtained NIR spectra of the mixture in the 10 000-4000 cm(-1) region at 4 cm intervals (1501 spectral channels), a series of spectral windows consisting of 80 spectral channels was constructed, and then SNV spectra were calculated for each spectral window. Using these SNV spectra, a series of PLSR models with the first LV for glucose concentration was built. A plot of RMSE versus the spectral window position obtained using the PLSR models revealed that the 8680–8364 cm(-1) region was optimal for baseline correction using SNV. In the SNV spectra calculated using the 8680–8364 cm(-1) region (SRSNV spectra), a remarkable relative intensity change between a band due to wheat flour at 8500 cm(-1) and that due to glucose at 8364 cm(-1) was observed owing to successful baseline correction using SNV. A PLSR model with the first LV based on the SRSNV spectra yielded a determination coefficient (R2) of 0.999 and an RMSE of 0.70%, while a PLSR model with three LVs based on SNV spectra calculated in the full spectral region gave an R2 of 0.995 and an RMSE of

A sensitive continuum analysis method for gamma ray spectra

NASA Technical Reports Server (NTRS)

Thakur, Alakh N.; Arnold, James R.

1993-01-01

In this work we examine ways to improve the sensitivity of the analysis procedure for gamma ray spectra with respect to small differences in the continuum (Compton) spectra. The method developed is applied to analyze gamma ray spectra obtained from planetary mapping by the Mars Observer spacecraft launched in September 1992. Calculated Mars simulation spectra and actual thick target bombardment spectra have been taken as test cases. The principle of the method rests on the extraction of continuum information from Fourier transforms of the spectra. We study how a better estimate of the spectrum from larger regions of the Mars surface will improve the analysis for smaller regions with poorer statistics. Estimation of signal within the continuum is done in the frequency domain which enables efficient and sensitive discrimination of subtle differences between two spectra. The process is compared to other methods for the extraction of information from the continuum. Finally we explore briefly the possible uses of this technique in other applications of continuum spectra.

Gamma-ray spectra and doses from the Little Boy replica

DOE Office of Scientific and Technical Information (OSTI.GOV)

Moss, C.E.; Lucas, M.C.; Tisinger, E.W.

1984-01-01

Most radiation safety guidelines in the nuclear industry are based on the data concerning the survivors of the nuclear explosions at Hiroshima and Nagasaki. Crucial to determining these guidelines is the radiation from the explosions. We have measured gamma-ray pulse-height distributions from an accurate replica of the Little Boy device used at Hiroshima, operated at low power levels near critical. The device was placed outdoors on a stand 4 m from the ground to minimize environmental effects. The power levels were based on a monitor detector calibrated very carefully in independent experiments. High-resolution pulse-height distributions were acquired with a germaniummore » detector to identify the lines and to obtain line intensities. The 7631 to 7645 keV doublet from neutron capture in the heavy steel case was dominant. Low-resolution pulse-height distributions were acquired with bismuth-germanate detectors. We calculated flux spectra from these distributions using accurately measured detector response functions and efficiency curves. We then calculated dose-rate spectra from the flux spectra using a flux-to-dose-rate conversion procedure. The integral of each dose-rate spectrum gave an integral dose rate. The integral doses at 2 m ranged from 0.46 to 1.03 mrem per 10/sup 13/ fissions. The output of the Little Boy replica can be calculated with Monte Carlo codes. Comparison of our experimental spectra, line intensities, and integral doses can be used to verify these calculations at low power levels and give increased confidence to the calculated values from the explosion at Hiroshima. These calculations then can be used to establish better radiation safety guidelines. 7 references, 7 figures, 2 tables.« less

Reflection spectra of solids of planetary interest

NASA Technical Reports Server (NTRS)

Sill, G. T.

1973-01-01

The spectra of solids are reproduced which might be found on the surfaces of planetary bodies or as solid condensates in the upper planetary atmosphere. Among these are spectra of various iron compounds of interest in the study of the clouds of Venus. Other spectra are included of various sulfides, some at low temperature, relevant to the planet Jupiter. Meteorite and coal abstracts are also included, to illustrate dark carbon compounds.

THE SPITZER ATLAS OF STELLAR SPECTRA (SASS)

DOE Office of Scientific and Technical Information (OSTI.GOV)

Ardila, David R.; Van Dyk, Schuyler D.; Makowiecki, Wojciech

2010-12-15

We present the Spitzer Atlas of Stellar Spectra, which includes 159 stellar spectra (5-32 {mu}m; R {approx} 100) taken with the Infrared Spectrograph on the Spitzer Space Telescope. This Atlas gathers representative spectra of a broad section of the Hertzsprung-Russell diagram, intended to serve as a general stellar spectral reference in the mid-infrared. It includes stars from all luminosity classes, as well as Wolf-Rayet (WR) objects. Furthermore, it includes some objects of intrinsic interest, such as blue stragglers and certain pulsating variables. All of the spectra have been uniformly reduced, and all are available online. For dwarfs and giants, themore » spectra of early-type objects are relatively featureless, characterized by the presence of hydrogen lines in A spectral types. Besides these, the most noticeable photospheric features correspond to water vapor and silicon monoxide in late-type objects and methane and ammonia features at the latest spectral types. Most supergiant spectra in the Atlas present evidence of circumstellar gas and/or dust. The sample includes five M supergiant spectra, which show strong dust excesses and in some cases polycyclic aromatic hydrocarbon features. Sequences of WR stars present the well-known pattern of lines of He I and He II, as well as forbidden lines of ionized metals. The characteristic flat-top shape of the [Ne III] line is evident even at these low spectral resolutions. Several Luminous Blue Variables and other transition stars are present in the Atlas and show very diverse spectra, dominated by circumstellar gas and dust features. We show that the [8]-[24] Spitzer colors (IRAC and MIPS) are poor predictors of spectral type for most luminosity classes.« less

Discriminant analysis of fused positive and negative ion mobility spectra using multivariate self-modeling mixture analysis and neural networks.

PubMed

Chen, Ping; Harrington, Peter B

2008-02-01

A new method coupling multivariate self-modeling mixture analysis and pattern recognition has been developed to identify toxic industrial chemicals using fused positive and negative ion mobility spectra (dual scan spectra). A Smiths lightweight chemical detector (LCD), which can measure positive and negative ion mobility spectra simultaneously, was used to acquire the data. Simple-to-use interactive self-modeling mixture analysis (SIMPLISMA) was used to separate the analytical peaks in the ion mobility spectra from the background reactant ion peaks (RIP). The SIMPLSIMA analytical components of the positive and negative ion peaks were combined together in a butterfly representation (i.e., negative spectra are reported with negative drift times and reflected with respect to the ordinate and juxtaposed with the positive ion mobility spectra). Temperature constrained cascade-correlation neural network (TCCCN) models were built to classify the toxic industrial chemicals. Seven common toxic industrial chemicals were used in this project to evaluate the performance of the algorithm. Ten bootstrapped Latin partitions demonstrated that the classification of neural networks using the SIMPLISMA components was statistically better than neural network models trained with fused ion mobility spectra (IMS).

Contribution to the study of turbulence spectra

NASA Technical Reports Server (NTRS)

Dumas, R.

1979-01-01

An apparatus suitable for turbulence measurement between ranges of 1 to 5000 cps and from 6 to 16,000 cps was developed and is described. Turbulence spectra downstream of the grills were examined with reference to their general characteristics, their LF qualities, and the effects of periodic turbulence. Medium and HF are discussed. Turbulence spectra in the boundary layers are similarly examined, with reference to their fluctuations at right angles to the wall, and to lateral fluctuations. Turbulence spectra in a boundary layer with suction to the wall is discussed. Induced turbulence, and turbulence spectra at high Reynolds numbers. Calculations are presented relating to the effect of filtering on the value of the correlations in time and space.

Computer simulation of backscattering spectra from paint

NASA Astrophysics Data System (ADS)

Mayer, M.; Silva, T. F.

2017-09-01

To study the role of lateral non-homogeneity on backscattering analysis of paintings, a simplified model of paint consisting of randomly distributed spherical pigment particles embedded in oil/binder has been developed. Backscattering spectra for lead white pigment particles in linseed oil have been calculated for 3 MeV H+ at a scattering angle of 165° for pigment volume concentrations ranging from 30 vol.% to 70 vol.% using the program STRUCTNRA. For identical pigment volume concentrations the heights and shapes of the backscattering spectra depend on the diameter of the pigment particles: This is a structural ambiguity for identical mean atomic concentrations but different lateral arrangement of materials. Only for very small pigment particles the resulting spectra are close to spectra calculated supposing atomic mixing and assuming identical concentrations of all elements. Generally, a good fit can be achieved when evaluating spectra from structured materials assuming atomic mixing of all elements and laterally homogeneous depth distributions. However, the derived depth profiles are inaccurate by a factor of up to 3. The depth range affected by this structural ambiguity ranges from the surface to a depth of roughly 0.5-1 pigment particle diameters. Accurate quantitative evaluation of backscattering spectra from paintings therefore requires taking the correct microstructure of the paint layer into account.

Broadband turbulent spectra in gamma-ray burst light curves

DOE Office of Scientific and Technical Information (OSTI.GOV)

Van Putten, Maurice H. P. M.; Guidorzi, Cristiano; Frontera, Filippo, E-mail: mvp@sejong.ac.kr

2014-05-10

Broadband power density spectra offer a window to understanding turbulent behavior in the emission mechanism and, at the highest frequencies, in the putative inner engines powering long gamma-ray bursts (GRBs). We describe a chirp search method alongside Fourier analysis for signal detection in the Poisson noise-dominated, 2 kHz sampled, BeppoSAX light curves. An efficient numerical implementation is described in O(Nnlog n) operations, where N is the number of chirp templates and n is the length of the light-curve time series, suited for embarrassingly parallel processing. For the detection of individual chirps over a 1 s duration, the method is onemore » order of magnitude more sensitive in signal-to-noise ratio than Fourier analysis. The Fourier-chirp spectra of GRB 010408 and GRB 970816 show a continuation of the spectral slope with up to 1 kHz of turbulence identified in low-frequency Fourier analysis. The same continuation is observed in an average spectrum of 42 bright, long GRBs. An outlook on a similar analysis of upcoming gravitational wave data is included.« less

PHOTON SPECTRA IN NPL STANDARD RADIONUCLIDE NEUTRON FIELDS.

PubMed

Roberts, N J

2017-09-23

A HPGe detector has been used to measure the photon spectra from the majority of radionuclide neutron sources in use at NPL (252Cf, 241Am-Be, 241Am-Li, 241Am-B). The HPGe was characterised then modelled to produce a response matrix. The measured pulse height spectra were then unfolded to produce photon fluence spectra. Changes in the photon spectrum with time from a 252Cf source are evident. Spectra from a 2-year-old and 42-year-old 252Cf source are presented showing the change from a continuum to peaks from long-lived isotopes of Cf. Other radionuclide neutron source spectra are also presented and discussed. The new spectra were used to improve the photon to neutron dose equivalent ratios from some earlier work at NPL with GM tubes and EPDs. © The Author 2017. Published by Oxford University Press. All rights reserved. For Permissions, please email: journals.permissions@oup.com.

Martian neutron leakage spectra

NASA Astrophysics Data System (ADS)

Drake, D. M.; Feldman, W. C.; Jakosky, B. M.

1988-06-01

A high-energy nucleon-meson transport code is used to calculate energy spectra of Martian leakage neutrons. Four calculations are used to simulate a uniform surface layer containing various amounts of water, different burial depths of a 50 percent water layer underneath a 1 percent water layer, changing atmospheric pressure, and a thick carbon dioxide ice sheet overlying a "dirty" water ice sheet. Calculated spectra at energies less than about 1000 eV were fitted by a superposition of thermal and epithermal functions having four free parameters, two of which (thermal and epithermal amplitudes) were found to vary systematically and to specify uniquely the configuration in each of the series. Parameter variations depend on the composition of the assumed surface layers through the average atomic mass and the macroscopic scattering and absorption cross sections. It is concluded that measurements of leakage neutron spectra should allow determination of the hydrogen content of surface layers buried to depths up to about 100 g/sq. cm and determination of the thickness of a polar dry ice cap up to a thickness of about 250 g/sq. cm.

Estimating Spectra from Photometry

NASA Astrophysics Data System (ADS)

Kalmbach, J. Bryce; Connolly, Andrew J.

2017-12-01

Measuring the physical properties of galaxies such as redshift frequently requires the use of spectral energy distributions (SEDs). SED template sets are, however, often small in number and cover limited portions of photometric color space. Here we present a new method to estimate SEDs as a function of color from a small training set of template SEDs. We first cover the mathematical background behind the technique before demonstrating our ability to reconstruct spectra based upon colors and then compare our results to other common interpolation and extrapolation methods. When the photometric filters and spectra overlap, we show that the error in the estimated spectra is reduced by more than 65% compared to the more commonly used techniques. We also show an expansion of the method to wavelengths beyond the range of the photometric filters. Finally, we demonstrate the usefulness of our technique by generating 50 additional SED templates from an original set of 10 and by applying the new set to photometric redshift estimation. We are able to reduce the photometric redshifts standard deviation by at least 22.0% and the outlier rejected bias by over 86.2% compared to original set for z ≤ 3.

Differential dpa calculations with SPECTRA-PKA

NASA Astrophysics Data System (ADS)

Gilbert, M. R.; Sublet, J.-Ch.

2018-06-01

The processing code SPECTRA-PKA produces energy spectra of primary atomic recoil events (or primary knock-on atoms, PKAs) for any material composition exposed to an irradiation spectrum. Such evaluations are vital inputs for simulations aimed at understanding the evolution of damage in irradiated material, which is generated in cascade displacement events initiated by PKAs. These PKA spectra present the full complexity of the input (to SPECTRA-PKA) nuclear data-library evaluations of recoil events. However, the commonly used displacements per atom (dpa) measure, which is an integral measure over all possible recoil events of the displacement damage dose, is still widely used and has many useful applications - as both a comparative and correlative quantity. This paper describes the methodology employed that allows the SPECTRA-PKA code to evaluate dpa rates using the energy-dependent recoil (PKA) cross section data used for the PKA distributions. This avoids the need for integral displacement kerma cross sections and also provides new insight into the relative importance of different reaction channels (and associated different daughter residual and emitted particles) to the total integrated dpa damage dose. Results are presented for Fe, Ni, W, and SS316. Fusion dpa rates are compared to those in fission, highlighting the increased contribution to damage creation in the former from high-energy threshold reactions.

Comparison of remotely sensed continental-shelf wave spectra with spectra computed by using a wave refraction computer model

NASA Technical Reports Server (NTRS)

Poole, L. R.

1976-01-01

An initial attempt was made to verify the Langley Research Center and Virginia Institute of Marine Science mid-Atlantic continental-shelf wave refraction model. The model was used to simulate refraction occurring during a continental-shelf remote sensing experiment conducted on August 17, 1973. Simulated wave spectra compared favorably, in a qualitative sense, with the experimental spectra. However, it was observed that most of the wave energy resided at frequencies higher than those for which refraction and shoaling effects were predicted, In addition, variations among the experimental spectra were so small that they were not considered statistically significant. In order to verify the refraction model, simulation must be performed in conjunction with a set of significantly varying spectra in which a considerable portion of the total energy resides at frequencies for which refraction and shoaling effects are likely.

The spanwise spectra in wall-bounded turbulence

NASA Astrophysics Data System (ADS)

Wang, Hong-Ping; Wang, Shi-Zhao; He, Guo-Wei

2017-12-01

The pre-multiplied spanwise energy spectra of streamwise velocity fluctuations are investigated in this paper. Two distinct spectral peaks in the spanwise spectra are observed in low-Reynolds-number wall-bounded turbulence. The spectra are calculated from direct numerical simulation (DNS) of turbulent channel flows and zero-pressure-gradient boundary layer flows. These two peaks locate in the near-wall and outer regions and are referred to as the inner peak and the outer peak, respectively. This result implies that the streamwise velocity fluctuations can be separated into large and small scales in the spanwise direction even though the friction Reynolds number Re_τ can be as low as 1000. The properties of the inner and outer peaks in the spanwise spectra are analyzed. The locations of the inner peak are invariant over a range of Reynolds numbers. However, the locations of the outer peak are associated with the Reynolds number, which are much higher than those of the outer peak of the pre-multiplied streamwise energy spectra of the streamwise velocity.

The spanwise spectra in wall-bounded turbulence

NASA Astrophysics Data System (ADS)

Wang, Hong-Ping; Wang, Shi-Zhao; He, Guo-Wei

2018-06-01

The pre-multiplied spanwise energy spectra of streamwise velocity fluctuations are investigated in this paper. Two distinct spectral peaks in the spanwise spectra are observed in low-Reynolds-number wall-bounded turbulence. The spectra are calculated from direct numerical simulation (DNS) of turbulent channel flows and zero-pressure-gradient boundary layer flows. These two peaks locate in the near-wall and outer regions and are referred to as the inner peak and the outer peak, respectively. This result implies that the streamwise velocity fluctuations can be separated into large and small scales in the spanwise direction even though the friction Reynolds number Re_τ can be as low as 1000. The properties of the inner and outer peaks in the spanwise spectra are analyzed. The locations of the inner peak are invariant over a range of Reynolds numbers. However, the locations of the outer peak are associated with the Reynolds number, which are much higher than those of the outer peak of the pre-multiplied streamwise energy spectra of the streamwise velocity.

Hadron Spectra in p+p Collisions at Rhic and Lhc Energies

NASA Astrophysics Data System (ADS)

Khandai, P. K.; Sett, P.; Shukla, P.; Singh, V.

2013-06-01

We present the systematic analysis of transverse momentum (pT) spectra of identified hadrons in p+p collisions at Relativistic Heavy Ion Collider (√ {s} = 62.4 and 200 GeV) and at Large Hadron Collider (LHC) energies (√ {s} = 0.9, 2.76 and 7.0 TeV) using phenomenological fit functions. We review various forms of Hagedorn and Tsallis distributions and show their equivalence. We use Tsallis distribution which successfully describes the spectra in p+p collisions using two parameters, Tsallis temperature T which governs the soft bulk spectra and power n which determines the initial production in partonic collisions. We obtain these parameters for pions, kaons and protons as a function of center-of-mass energy (√ {s}). It is found that the parameter T has a weak but decreasing trend with increasing √ {s}. The parameter n decreases with increasing √ {s} which shows that production of hadrons at higher energies are increasingly dominated by point like qq scatterings. Another important observation is with increasing √ {s}, the separation between the powers for protons and pions narrows down hinting that the baryons and mesons are governed by same production process as one moves to the highest LHC energy.

Near infrared cavity enhanced absorption spectra of atmospherically relevant ether-1, 4-Dioxane.

PubMed

Chandran, Satheesh; Varma, Ravi

2016-01-15

1, 4-Dioxane (DX) is a commonly found ether in industrially polluted atmosphere. The near infrared absorption spectra of this compound has been recorded in the region 5900-8230 cm(-1) with a resolution of 0.08 cm(-1) using a novel Fourier transform incoherent broadband cavity-enhanced absorption spectrometer (FT-IBBCEAS). All recorded spectra were found to contain regions that are only weakly perturbed. The possible combinations of fundamental modes and their overtone bands corresponding to selected regions in the measured spectra are tabulated. Two interesting spectral regions were identified as 5900-6400 cm(-1) and 8100-8230 cm(-1). No significant spectral interference due to presence of water vapor was observed suggesting the suitability of these spectral signatures for spectroscopic in situ detection of DX. The technique employed here is much more sensitive than standard Fourier transform spectrometer measurements on account of long effective path length achieved. Hence significant enhancement of weaker absorption lines above the noise level was observed as demonstrated by comparison with an available measurement from database. Copyright © 2015 Elsevier B.V. All rights reserved.

Identifying anthropogenic uranium compounds using soft X-ray near-edge absorption spectroscopy

NASA Astrophysics Data System (ADS)

Ward, Jesse D.; Bowden, Mark; Tom Resch, C.; Eiden, Gregory C.; Pemmaraju, C. D.; Prendergast, David; Duffin, Andrew M.

2017-01-01

Uranium ores mined for industrial use are typically acid-leached to produce yellowcake and then converted into uranium halides for enrichment and purification. These anthropogenic chemical forms of uranium are distinct from their mineral counterparts. The purpose of this study is to use soft X-ray absorption spectroscopy to characterize several common anthropogenic uranium compounds important to the nuclear fuel cycle. Chemical analyses of these compounds are important for process and environmental monitoring. X-ray absorption techniques have several advantages in this regard, including element-specificity, chemical sensitivity, and high spectral resolution. Oxygen K-edge spectra were collected for uranyl nitrate, uranyl fluoride, and uranyl chloride, and fluorine K-edge spectra were collected for uranyl fluoride and uranium tetrafluoride. Interpretation of the data is aided by comparisons to calculated spectra. The effect of hydration state on the sample, a potential complication in interpreting oxygen K-edge spectra, is discussed. These compounds have unique spectral signatures that can be used to identify unknown samples.

LET spectra measurements from the STS-35 CPDs

NASA Technical Reports Server (NTRS)

1995-01-01

Linear energy transfer (LET) spectra derived form automated track analysis system (ATAS) track parameter measurements for crew passive dosimeters (CPD's) flown with the astronauts on STS-35 are plotted. The spread between the seven individual spectra is typical of past manual measurements of sets of CPD's. This difference is probably due to the cumulative net shielding variations experienced by the CPD's as the astronauts carrying them went about their activities on the Space Shuttle. The STS-35 mission was launched on Dec. 2, 1990, at 28.5 degrees inclination and 352-km altitude. This is somewhat higher than the nominal 300-km flights and the orbit intersects more of the high intensity trapped proton region in the South Atlantic Anomaly (SAA). However, in comparison with APD spectra measured on earlier lower altitude missions (STS-26, -29, -30, -32), the flux spectra are all roughly comparable. This may be due to the fact that the STS-35 mission took place close to solar maximum (Feb. 1990), or perhaps to shielding differences. The corresponding dose and dose equivalent spectra for this mission are shown. The effect of statistical fluctuations at the higher LET values, where track densities are small, is very noticeable. This results in an increased spread within the dose rate and dose equivalent rate spectra, as compared to the flux spectra. The contribution to dose and dose equivalent per measured track is much greater in the high LET region and the differences, though numerically small, are heavily weighted in the integral spectra. The optimum measurement and characterization of the high LET tails of the spectra represent an important part of the research into plastic nuclear track detector (PNTD) response. The integral flux, dose rate, dose equivalent rate and mission dose equivalent for the seven astronauts are also given.

Energetic Proton Spectra Measured by the Van Allen Probes

NASA Astrophysics Data System (ADS)

Summers, Danny; Shi, Run; Engebretson, Mark J.; Oksavik, Kjellmar; Manweiler, Jerry W.; Mitchell, Donald G.

2017-10-01

We test the hypothesis that pitch angle scattering by electromagnetic ion cyclotron (EMIC) waves can limit ring current proton fluxes. For two chosen magnetic storms, during 17-20 March 2013 and 17-20 March 2015, we measure proton energy spectra in the region 3 ≤ L ≤ 6 using the RBSPICE-B instrument on the Van Allen Probes. The most intense proton spectra are observed to occur during the recovery periods of the respective storms. Using proton precipitation data from the POES (NOAA and MetOp) spacecraft, we deduce that EMIC wave action was prevalent at the times and L-shell locations of the most intense proton spectra. We calculate limiting ring current proton energy spectra from recently developed theory. Comparisons between the observed proton energy spectra and the theoretical limiting spectra show reasonable agreement. We conclude that the measurements of the most intense proton spectra are consistent with self-limiting by EMIC wave scattering.

Rogue wave spectra of the Kundu-Eckhaus equation.

PubMed

Bayındır, Cihan

2016-06-01

In this paper we analyze the rogue wave spectra of the Kundu-Eckhaus equation (KEE). We compare our findings with their nonlinear Schrödinger equation (NLSE) analogs and show that the spectra of the individual rogue waves significantly differ from their NLSE analogs. A remarkable difference is the one-sided development of the triangular spectrum before the rogue wave becomes evident in time. Also we show that increasing the skewness of the rogue wave results in increased asymmetry in the triangular Fourier spectra. Additionally, the triangular spectra of the rogue waves of the KEE begin to develop at earlier stages of their development compared to their NLSE analogs, especially for larger skew angles. This feature may be used to enhance the early warning times of the rogue waves. However, we show that in a chaotic wave field with many spectral components the triangular spectra remain as the main attribute as a universal feature of the typical wave fields produced through modulation instability and characteristic features of the KEE's analytical rogue wave spectra may be suppressed in a realistic chaotic wave field.

Establishment of reliable mass spectra and retention indices library: identification of fatty acids in human plasma without authentic standards.

PubMed

Zhang, Liangxiao; Tan, Binbin; Zeng, Maomao; Lu, Hongmei; Liang, Yizeng

2012-01-15

Gas chromatography mass spectrometry (GC-MS) is routinely employed to analyze small molecules in various samples. The more challenge of GC-MS data processing is to identify the unknown compounds in samples. Mass spectra and retention indices library searching are commonly used method. However, the current libraries are often built through collecting data from different groups. To unknown compounds with similar mass spectra and retention indices (e.g. geometric (cis/trans) isomers), the inaccurate results sometime are supplied. In this case, the costly standard compounds have to be used in every analysis. In this report, taking identification of fatty acids as an example, we proposed a strategy of establishment of special database constructed by equivalent chain length (ECL) values in uniform conditions and mass spectra of fatty acid methyl esters (FAMEs). The mass spectral characteristics were firstly used to identify all expected straight saturated fatty acids, and subsequently calculate the ECL for fatty acids in the sample. Finally, the ECL values of fatty acids in the sample were compared with those of fatty acids in the customized database to identify their structures. The results showed that the method developed in this report could effectively identify similar unknown compounds (FAMEs in the human plasma) after validated by the authentic standards. Copyright © 2011 Elsevier B.V. All rights reserved.

SpectraPLOT, Visualization Package with a User-Friendly Graphical Interface

NASA Astrophysics Data System (ADS)

Sebald, James; Macfarlane, Joseph; Golovkin, Igor

2017-10-01

SPECT3D is a collisional-radiative spectral analysis package designed to compute detailed emission, absorption, or x-ray scattering spectra, filtered images, XRD signals, and other synthetic diagnostics. The spectra and images are computed for virtual detectors by post-processing the results of hydrodynamics simulations in 1D, 2D, and 3D geometries. SPECT3D can account for a variety of instrumental response effects so that direct comparisons between simulations and experimental measurements can be made. SpectraPLOT is a user-friendly graphical interface for viewing a wide variety of results from SPECT3D simulations, and applying various instrumental effects to the simulated images and spectra. We will present SpectraPLOT's ability to display a variety of data, including spectra, images, light curves, streaked spectra, space-resolved spectra, and drilldown plasma property plots, for an argon-doped capsule implosion experiment example. Future SpectraPLOT features and enhancements will also be discussed.

Exciton Absorption Spectra by Linear Response Methods:Application to Conjugated Polymers

DOE Office of Scientific and Technical Information (OSTI.GOV)

Mosquera, Martin A.; Jackson, Nicholas E.; Fauvell, Thomas J.

The theoretical description of the timeevolution of excitons requires, as an initial step, the calculation of their spectra, which has been inaccessible to most users due to the high computational scaling of conventional algorithms and accuracy issues caused by common density functionals. Previously (J. Chem. Phys. 2016, 144, 204105), we developed a simple method that resolves these issues. Our scheme is based on a two-step calculation in which a linear-response TDDFT calculation is used to generate orbitals perturbed by the excitonic state, and then a second linear-response TDDFT calculation is used to determine the spectrum of excitations relative to themore » excitonic state. Herein, we apply this theory to study near-infrared absorption spectra of excitons in oligomers of the ubiquitous conjugated polymers poly(3-hexylthiophene) (P3HT), poly(2-methoxy-5-(2-ethylhexyloxy)-1,4-phenylenevinylene) (MEH-PPV), and poly(benzodithiophene-thieno[3,4-b]thiophene) (PTB7). For P3HT and MEH-PPV oligomers, the calculated intense absorption bands converge at the longest wavelengths for 10 monomer units, and show strong consistency with experimental measurements. The calculations confirm that the exciton spectral features in MEH-PPV overlap with those of the bipolaron formation. In addition, our calculations identify the exciton absorption bands in transient absorption spectra measured by our group for oligomers (1, 2, and 3 units) of PTB7. For all of the cases studied, we report the dominant orbital excitations contributing to the optically active excited state-excited state transitions, and suggest a simple rule to identify absorption peaks at the longest wavelengths. We suggest our methodology could be considered for further evelopments in theoretical transient spectroscopy to include nonadiabatic effects, coherences, and to describe the formation of species such as charge-transfer states and polaron pairs.« less

Discriminating model for diagnosis of basal cell carcinoma and melanoma in vitro based on the Raman spectra of selected biochemicals

NASA Astrophysics Data System (ADS)

Silveira, Landulfo; Silveira, Fabrício Luiz; Bodanese, Benito; Zângaro, Renato Amaro; Pacheco, Marcos Tadeu T.

2012-07-01

Raman spectroscopy has been employed to identify differences in the biochemical constitution of malignant [basal cell carcinoma (BCC) and melanoma (MEL)] cells compared to normal skin tissues, with the goal of skin cancer diagnosis. We collected Raman spectra from compounds such as proteins, lipids, and nucleic acids, which are expected to be represented in human skin spectra, and developed a linear least-squares fitting model to estimate the contributions of these compounds to the tissue spectra. We used a set of 145 spectra from biopsy fragments of normal (30 spectra), BCC (96 spectra), and MEL (19 spectra) skin tissues, collected using a near-infrared Raman spectrometer (830 nm, 50 to 200 mW, and 20 s exposure time) coupled to a Raman probe. We applied the best-fitting model to the spectra of biochemicals and tissues, hypothesizing that the relative spectral contribution of each compound to the tissue Raman spectrum changes according to the disease. We verified that actin, collagen, elastin, and triolein were the most important biochemicals representing the spectral features of skin tissues. A classification model applied to the relative contribution of collagen III, elastin, and melanin using Euclidean distance as a discriminator could differentiate normal from BCC and MEL.

Seasonal Variations of Stratospheric Age Spectra in GEOSCCM

NASA Technical Reports Server (NTRS)

Li, Feng; Waugh, Darryn; Douglass, Anne R.; Newman, Paul A.; Pawson, Steven; Stolarski, Richard S.; Strahan, Susan E.; Nielsen, J. Eric

2011-01-01

There are many pathways for an air parcel to travel from the troposphere to the stratosphere, each of which takes different time. The distribution of all the possible transient times, i.e. the stratospheric age spectrum, contains important information on transport characteristics. However, it is computationally very expensive to compute seasonally varying age spectra, and previous studies have focused mainly on the annual mean properties of the age spectra. To date our knowledge of the seasonality of the stratospheric age spectra is very limited. In this study we investigate the seasonal variations of the stratospheric age spectra in the Goddard Earth Observing System Chemistry Climate Model (GEOSCCM). We introduce a method to significantly reduce the computational cost for calculating seasonally dependent age spectra. Our simulations show that stratospheric age spectra in GEOSCCM have strong seasonal cycles and the seasonal cycles change with latitude and height. In the lower stratosphere extratropics, the average transit times and the most probable transit times in the winter/early spring spectra are more than twice as old as those in the summer/early fall spectra. But the seasonal cycle in the subtropical lower stratosphere is nearly out of phase with that in the extratropics. In the middle and upper stratosphere, significant seasonal variations occur in the sUbtropics. The spectral shapes also show dramatic seasonal change, especially at high latitudes. These seasonal variations reflect the seasonal evolution of the slow Brewer-Dobson circulation (with timescale of years) and the fast isentropic mixing (with timescale of days to months).

Non-LTE Stellar Population Synthesis of Globular Clusters Using Synthetic Integrated Light Spectra. I. Constructing the IL Spectra

NASA Astrophysics Data System (ADS)

Young, Mitchell. E.; Short, C. Ian

2017-02-01

We present an investigation of the globular cluster population synthesis method of McWilliam & Bernstein, focusing on the impact of non-LTE (NLTE) modeling effects and color-magnitude diagram (CMD) discretization. Johnson-Cousins-Bessel U - B, B-V, V-I, and J-K colors are produced for 96 synthetic integrated light (IL) spectra with two different discretization prescriptions and three degrees of NLTE treatment. These color values are used to compare NLTE- and LTE-derived population ages. Relative contributions of different spectral types to the IL spectra for different wavebands are measured. IL NLTE spectra are shown to be more luminous in the UV and optical than LTE spectra, but show stronger absorption features in the IR. The main features showing discrepancies between NLTE and LTE IL spectra may be attributed to light metals, primarily Fe I, Ca I, and Ti I, as well as TiO molecular bands. Main-sequence stars are shown to have negligible NLTE effects at IR wavelengths compared to more evolved stars. Photometric color values are shown to vary at the millimagnitude level as a function of CMD discretization. Finer CMD sampling for the upper main sequence and turnoff, base of the red giant branch, and the horizontal branch minimizes this variation. Differences in ages derived from LTE and NLTE IL spectra are found to range from 0.55 to 2.54 Gyr, comparable to the uncertainty in GC ages derived from color indices with observational uncertainties of 0.01 mag, the limiting precision of the Harris catalog.

On the Spectral Variance of MGS TES Spectra in the 300-500 cm-1 Range

NASA Astrophysics Data System (ADS)

Altieri, F.; Bellucci, G.

2001-11-01

The Thermal Emission Spectrometer (TES) aboard NASA mission Mars Global Surveyor (MGS) is collecting 200 - 1600 cm-1 thermal emission spectra since September 1997. The principal purpose of TES is to determine and map the Mars surface composition. Spectral features directly ascribable to surface minerals have been identified in the 300 - 500 cm-1 spectral range. Outcrops of hematite have been localized in Sinus Meridiani, Aram Chaos and Valles Marineris [1, 2] and areas with olivine have been individuated in Nili Fossae and in other limited regions [3]. On the other hand, TES spectra show, in general, significant variance between 300 and 500 cm-1; this variance is not directly attributable to surface mineralogical components. In this study we report some examples of spectra with typical hematite and olivine bands and spectra with a different spectral contrast. The spectral masking effect of a dust layer is suggested to explain this behaviour. Spectra characterized by hematite features have been localized also inside a crater near Baldet Crater. The MOC narrow-angle image M02-0039 acquired on the same area shows dark layers at the crater bottom. References: [1] Christensen P. R., et al., JGR, 105, 9623-9642, 2000. [2] Christensen P. R., et al., JGR, in press., 2001. [3] Hoefen T. M. and Clark R. N., LPS XXXII, 2049, 2001.

AIS spectra of desert shrub canopies

NASA Technical Reports Server (NTRS)

Murray, R.; Isaacson, D. L.; Schrumpf, B. J.; Ripple, W. J.; Lewis, A. J.

1986-01-01

Airborne Imaging Spectrometer (AIS) data were collected 30 August 1985 from a desert shrub community in central Oregon. Spectra from artificial targets placed on the test site and from bare soil, big sagebrush (Artemesia tridentata wyomingensis), silver sagebrush (Artemesia cana bolander), and exposed volcanic rocks were studied. Spectral data from grating position 3 (tree mode) were selected from 25 ground positions for analysis by Principal Factor Analysis (PFA). In this grating position, as many as six factors were identified as significant in contributing to spectral structure. Channels 74 through 84 (tree mode) best characterized between-class differences. Other channels were identified as nondiscriminating and as associated with such errors as excessive atmospheric absorption and grating positin changes. The test site was relatively simple with the two species (A. tridentata and A. cana) representing nearly 95% of biomass and with only two mineral backgrounds, a montmorillonitic soil and volcanic rocks. If, as in this study, six factors of spectral structure can be extracted from a single grating position from data acquired over a simple vegetation community, then AIS data must be considered rich in information-gathering potential.

Computer Processing Of Tunable-Diode-Laser Spectra

NASA Technical Reports Server (NTRS)

May, Randy D.

1991-01-01

Tunable-diode-laser spectrometer measuring transmission spectrum of gas operates under control of computer, which also processes measurement data. Measurements in three channels processed into spectra. Computer controls current supplied to tunable diode laser, stepping it through small increments of wavelength while processing spectral measurements at each step. Program includes library of routines for general manipulation and plotting of spectra, least-squares fitting of direct-transmission and harmonic-absorption spectra, and deconvolution for determination of laser linewidth and for removal of instrumental broadening of spectral lines.

Disk-averaged synthetic spectra of Mars

NASA Technical Reports Server (NTRS)

Tinetti, Giovanna; Meadows, Victoria S.; Crisp, David; Fong, William; Velusamy, Thangasamy; Snively, Heather

2005-01-01

The principal goal of the NASA Terrestrial Planet Finder (TPF) and European Space Agency's Darwin mission concepts is to directly detect and characterize extrasolar terrestrial (Earthsized) planets. This first generation of instruments is expected to provide disk-averaged spectra with modest spectral resolution and signal-to-noise. Here we use a spatially and spectrally resolved model of a Mars-like planet to study the detectability of a planet's surface and atmospheric properties from disk-averaged spectra. We explore the detectability as a function of spectral resolution and wavelength range, for both the proposed visible coronograph (TPFC) and mid-infrared interferometer (TPF-I/Darwin) architectures. At the core of our model is a spectrum-resolving (line-by-line) atmospheric/surface radiative transfer model. This model uses observational data as input to generate a database of spatially resolved synthetic spectra for a range of illumination conditions and viewing geometries. The model was validated against spectra recorded by the Mars Global Surveyor-Thermal Emission Spectrometer and the Mariner 9-Infrared Interferometer Spectrometer. Results presented here include disk-averaged synthetic spectra, light curves, and the spectral variability at visible and mid-infrared wavelengths for Mars as a function of viewing angle, illumination, and season. We also considered the differences in the spectral appearance of an increasingly ice-covered Mars, as a function of spectral resolution, signal-to-noise and integration time for both TPF-C and TPFI/ Darwin.

Disk-averaged synthetic spectra of Mars.

PubMed

Tinetti, Giovanna; Meadows, Victoria S; Crisp, David; Fong, William; Velusamy, Thangasamy; Snively, Heather

2005-08-01

The principal goal of the NASA Terrestrial Planet Finder (TPF) and European Space Agency's Darwin mission concepts is to directly detect and characterize extrasolar terrestrial (Earthsized) planets. This first generation of instruments is expected to provide disk-averaged spectra with modest spectral resolution and signal-to-noise. Here we use a spatially and spectrally resolved model of a Mars-like planet to study the detectability of a planet's surface and atmospheric properties from disk-averaged spectra. We explore the detectability as a function of spectral resolution and wavelength range, for both the proposed visible coronograph (TPFC) and mid-infrared interferometer (TPF-I/Darwin) architectures. At the core of our model is a spectrum-resolving (line-by-line) atmospheric/surface radiative transfer model. This model uses observational data as input to generate a database of spatially resolved synthetic spectra for a range of illumination conditions and viewing geometries. The model was validated against spectra recorded by the Mars Global Surveyor-Thermal Emission Spectrometer and the Mariner 9-Infrared Interferometer Spectrometer. Results presented here include disk-averaged synthetic spectra, light curves, and the spectral variability at visible and mid-infrared wavelengths for Mars as a function of viewing angle, illumination, and season. We also considered the differences in the spectral appearance of an increasingly ice-covered Mars, as a function of spectral resolution, signal-to-noise and integration time for both TPF-C and TPFI/ Darwin.

Fluorine Kα X-Ray Emission Spectra of MgF2, CaF2, SrF2 and BaF2

NASA Astrophysics Data System (ADS)

Sugiura, Chikara; Konishi, Wataru; Shoji, Shizuko; Kojima, Shinjiro

1990-11-01

The fluorine Kα emission spectra in fluorescence from a series of alkaline-earth fluorides MF2 (M=Mg, Ca, Sr and Ba) are measured with a high-resolution two-crystal vacuum spectrometer. An anomalously low intensity of the K1L1 satellite peak arising from 1s-1(2s2p)-1 initial states is observed for SrF2. The measured emission spectra are presented along with the UPS spectra of the F- 2p valence bands obtained by Poole et al. and the fluorine K absorption-edge spectra by Oizumi et al. By using these spectra, the first peak or shoulder in the fluorine K absorption-edge spectra is identified as being due to a core exciton which is formed below the bottom of the conduction band. The binding energy of the exciton is estimated to be 1.3(± 0.3), 1.1(± 0.2), 1.0(± 0.2) and 1.7(± 0.2) eV for MgF2, CaF2, SrF2 and BaF2, respectively.

Soft x-ray absorption spectra of ilmenite family.

PubMed

Agui, A; Mizumaki, M; Saitoh, Y; Matsushita, T; Nakatani, T; Fukaya, A; Torikai, E

2001-03-01

We have carried out soft x-ray absorption spectroscopy to study the electronic structure of ilmenite family, such as MnTiO3, FeTiO3, and CoTiO3 at the soft x-ray beamline, BL23SU, at the SPring-8. The Ti and M L2,3 absorption spectra of MTiO3 (M=Mn, Fe, and Co) show spectra of Ti4+ and M2+ electron configurations, respectively. Except the Fe L2,3 spectrum, those spectra were understood within the O(h) symmetry around the transition metal ions. The Fe L3-edge spectrum clearly shows a doublet peak at the L3 edge, which is attributed to Fe2+ state, moreover the very high-resolution the L-edge spectra of transition metals show fine structures. The spectra of those ilmenites are compared.

Sonoluminescence and acoustic emission spectra at different stages of cavitation zone development.

PubMed

Dezhkunov, N V; Francescutto, A; Serpe, L; Canaparo, R; Cravotto, G

2018-01-01

The way in which a cavitation zone develops in a focused pulsed ultrasound field is studied in this work. Sonoluminescence (SL), total hydrophone output and cavitation noise spectra have been recorded across a gradual, smooth increase in applied voltage. It is shown that the cavitation zone passes through a number of stages of evolution, according to increasing ultrasound intensity, decreasing pulse period and increasing ultrasound pulse duration. Sonoluminescence is absent in the first phase and the hydrophone output spectra consists of a main line with two or three harmonics whose intensity is much lower than that of the main (fundamental) line. The second stage sees the onset of SL whose intensity increases smoothly and is accompanied by the appearance of higher harmonics and subharmonics in the cavitation noise spectra. In some cases, the wide-band (WBN) component can be seen in noise spectra during the final part of the second stage. In the third stage, SL intensity increases significantly and often quite sharply, while WBN intensity increases in the same manner. This is accompanied by a synchronous increase in the absorption of ultrasound by the cavitation zone, which is manifested in a sharp decrease in the hydrophone output. In the fourth stage, both SL and WBN intensities tend to decrease despite the increased voltage applied to the transducer. Furthermore, the fundamental line tends to decrease in strength as well, despite the increasing ultrasound intensity. The obtained results clearly identify the different stages of cavitation zone development using cavitation noise spectra analyses. We then hypothesize that three of the above stages may be responsible for three known types of ultrasound action on biological cells: damping viability, reversible cell damage (sonoporation) and irreversible damage/cytotoxicity. Copyright © 2017 Elsevier B.V. All rights reserved.

Infrared Spectra of Polycyclic Aromatic Hydrocarbons (PAHs)

NASA Technical Reports Server (NTRS)

Bauschlicher, Charles W., Jr.; Bakes, E. L. O.

2000-01-01

We have computed the synthetic infrared spectra of some polycyclic aromatic hydrocarbons containing up to 54 carbon atoms. The species studied include ovalene, circumcoronene, dicoronylene, and hexabenzocoronene. We report spectra for anions, neutrals, cations, and multiply charged cations.

Comparing Ultraviolet Spectra Against Calculations: First Results

NASA Technical Reports Server (NTRS)

Peterson, Ruth C.

2003-01-01

The five-year goal of this effort is to calculate high fidelity mid-UV spectra for individual stars and stellar systems for a wide range of ages, abundances, and abundance ratios. In this first year, the emphasis was placed on revising the list of atomic line parameters used to calculate mid-UV spectra. First, new identifications of atomic lines and measurements of their transition probabilities were obtained for lines of the first and second ionization stages of iron-peak elements. Second, observed mid-UV and optical spectra for standard stars were re-analyzed and compared to new calculations, to refine the determination of transition probabilities and to estimate the identity of lines still missing from the laboratory lists. As evidenced by the figures, a dramatic improvement has resulted in the reproduction of the spectra of standard stars by the calculations.

IDEOS: Fitting Infrared Spectra from Dusty Galaxies

NASA Astrophysics Data System (ADS)

Viola, Vincent; Rupke, D.

2014-01-01

We fit models to heavily obscured infrared spectra taken by the Spitzer Space Telescope and prepare them for cataloguing in the Infrared Database of Extragalactic Observables from Spitzer (IDEOS). When completed, IDEOS will contain homogeneously measured mid-infrared spectroscopic observables of more than 4200 galaxies beyond the Local Group. The software we use, QUESTFit, models the spectra using up to three extincted blackbodies (including silicate, water ice, and hydrocarbon absorption) and PAH templates. We present results from a sample of the approximately 200 heavily obscured spectra that will be present in IDEOS.

Proton spectra diagnostics for shock-compression studies

NASA Astrophysics Data System (ADS)

Welch, D. R.; Harris, D. B.; Bennish, A. H.; Miley, G. H.

1984-12-01

The energy spectra of fusion products escaping long-pulse-length laser-imploded deuterium-tritium filled glass microballoons have been measured with a time-of-flight spectrometer. The D(d,p)T reaction proton energy spectra showed two distinct peaks, indicating two burn phases in the target. The first burn phase is attributed to a spherically converging shock, while the second is attributed to subsequent compression heating. The analysis of these spectra provides the first conclusive proof of significant compression yields in these targets, where approximately half of the yield occurs during the compression burn phase.

Derivation of optical constants for nanophase hematite and application to modeled abundances from in-situ Martian reflectance spectra

NASA Astrophysics Data System (ADS)

Lucey, Paul G.; Trang, David; Johnson, Jeffrey R.; Glotch, Timothy D.

2018-01-01

Several studies have detected the presence of nanophase ferric oxide, such as nanophase hematite, across the martian surface through spacecraft and rover data. In this study, we used the radiative transfer method to detect and quantify the abundance of these nanophase particles. Because the visible/near-infrared spectral characteristics of hematite > 10 nm in size are different from nanophase hematite < 10 nm, there are not any adequate optical constants of nanophase hematite to study visible to near-infrared rover/spacecraft data of the martian surface. Consequently, we found that radiative transfer models based upon the optical constants of crystalline hematite are unable to reproduce laboratory spectra of nanophase hematite. In order to match the model spectra to the laboratory spectra, we developed a new set of optical constants of nanophase hematite in the visible and near-infrared and found that radiative transfer models based upon these optical constants consistently model the laboratory spectra. We applied our model to the passive bidirectional reflectance spectra data from the Chemistry and Camera (ChemCam) instrument onboard the Mars Science Laboratory rover, Curiosity. After modeling six spectra representing different major units identified during the first year of rover operations, we found that the nanophase hematite abundance was no more than 4 wt%.

The influence of the long-range order on the vibrational spectra of structures based on sodalite cage.

PubMed

Mikuła, A; Król, M; Koleżyński, A

2015-06-05

Zeolites are a group of tecto-aluminosilicates with numerous practical applications, e.g. gas separators, molecular sieves and sorbents. The unique properties result from porous structure of channels and cages which are built from smaller units - the so-called Secondary Building Units (SBU), and sometimes also larger groups (Breck, 1974; Ciciszwili et al., 1974; Mozgawa, 2008; Čejka and van Bekkum, 2005). The aim of this study was the examination of the influence of long-range order on vibrational spectra of sodalite and zeolite A. Ab initio calculations (geometry optimizations and vibrational spectra calculations) of sodalite cage and selected SBU were carried out by means of Gaussian09 (Frisch et al., 2009) (in the case of isolated clusters) and Crystal09 (Dovesi et al., 2005, 2009) (for periodic structures). The obtained results were compared with the experimental spectra of sodalite and zeolite A crystal structures, synthesized under hydrothermal conditions. These results allowed analyzing of the long-range ordering influence on the vibrational spectra, as well as the identification of the characteristic vibrations in β cage based frameworks. It has been found, that based on small structural fragment (SBU) models a characteristic vibrations can be identify. However, full spectra analysis and especially the interpretation of far-infrared region of the spectra require using periodic models under the influence of translational crystal lattice. Copyright © 2015 Elsevier B.V. All rights reserved.

LSD-based analysis of high-resolution stellar spectra

NASA Astrophysics Data System (ADS)

Tsymbal, V.; Tkachenko, A.; Van, Reeth T.

2014-11-01

We present a generalization of the method of least-squares deconvolution (LSD), a powerful tool for extracting high S/N average line profiles from stellar spectra. The generalization of the method is effected by extending it towards the multiprofile LSD and by introducing the possibility to correct the line strengths from the initial mask. We illustrate the new approach by two examples: (a) the detection of astroseismic signatures from low S/N spectra of single stars, and (b) disentangling spectra of multiple stellar objects. The analysis is applied to spectra obtained with 2-m class telescopes in the course of spectroscopic ground-based support for space missions such as CoRoT and Kepler. Usually, rather high S/N is required, so smaller telescopes can only compete successfully with more advanced ones when one can apply a technique that enables a remarkable increase in the S/N of the spectra which they observe. Since the LSD profiles have a potential for reconstruction what is common in all the spectral profiles, it should have a particular practical application to faint stars observed with 2-m class telescopes and whose spectra show remarkable LPVs.

Galactic cosmic ray composition and energy spectra

NASA Technical Reports Server (NTRS)

Mewaldt, R. A.

1994-01-01

Galactic cosmic ray nuclei represent a significant risk to long-duration spaceflight outside the magnetosphere. We review briefly existing measurements of the composition and energy spectra of heavy cosmic ray nuclei, pointing out which species and energy ranges are most critical to assessing cosmic ray risks for spaceflight. Key data sets are identified and a table of cosmic ray abundances is presented for elements from H to Ni (Z = 1 to 28). Because of the 22-year nature of the solar modulation cycle, data from the approaching 1998 solar minimum is especially important to reducing uncertainties in the cosmic ray radiation hazard. It is recommended that efforts to model this hazard take advantage of approaches that have been developed to model the astrophysical aspects of cosmic rays.

Experimental Effects on IR Reflectance Spectra: Particle Size and Morphology

DOE Office of Scientific and Technical Information (OSTI.GOV)

Beiswenger, Toya N.; Myers, Tanya L.; Brauer, Carolyn S.

For geologic and extraterrestrial samples it is known that both particle size and morphology can have strong effects on the species’ infrared reflectance spectra. Due to such effects, the reflectance spectra cannot be predicted from the absorption coefficients alone. This is because reflectance is both a surface as well as a bulk phenomenon, incorporating both dispersion as well as absorption effects. The same spectral features can even be observed as either a maximum or minimum. The complex effects depend on particle size and preparation, as well as the relative amplitudes of the optical constants n and k, i.e. the realmore » and imaginary components of the complex refractive index. While somewhat oversimplified, upward-going amplitude in the reflectance spectrum usually result from surface scattering, i.e. rays that have been reflected from the surface without penetration, whereas downward-going peaks are due to either absorption or volume scattering, i.e. rays that have penetrated or refracted into the sample interior and are not reflected. While the effects are well known, we report seminal measurements of reflectance along with quantified particle size of the samples, the sizing obtained from optical microscopy measurements. The size measurements are correlated with the reflectance spectra in the 1.3 – 16 micron range for various bulk materials that have a combination of strong and weak absorption bands in order to understand the effects on the spectral features as a function of the mean grain size of the sample. We report results for both sodium sulfate Na2SO4 as well as ammonium sulfate (NH4)2SO4; the optical constants have been measured for (NH4)2SO4. To go a step further from the field to the laboratory we explore our understanding of particle size effects on reflectance spectra in the field using standoff detection. This has helped identify weaknesses and strengths in detection using standoff distances of up 160 meters away from the Target. The

Single crystal absorption spectra of synthetic Ti, Fe-substituted pyropes

NASA Astrophysics Data System (ADS)

Khomenko, V. M.; Langer, K.; Andrut, M.; Koch-Müller, M.; Vishnevsky, A. A.

1994-11-01

Synthetic pyrope crystals up to 0.5 mm in diameter, substituted by titanium or by titanium plus iron, were grown under defined conditions of P, T, f_{O_2 } in the presence of water using a piston-cylinder device. The crystals were characterized by X-ray and microprobe techniques. Their single-crystal optical absorption spectra were measured by means of a microscope-spectrometer. Two absorption bands at 16100 and 22300 cm{cm-1} in the spectra of pale-blue Fe-free Ti-bearing pyropes, grown under reduced conditions, were identified as originating from spin-allowed transitions, derived from 2 T 2g → 2 E g of octahedral Ti3+ ions. The splitting value of the excited 2E g state, 6200 cm-1, and the crystal field parameter of Ti3+ in pyrope Δ 0 = 19 200 cm-1 are both in agreement with literature data. In spectra of brown Fe, Ti-bearing garnets, a broad band at 23000 cm-1 was interpreted as a Fe2+[8] → Ti4+[6] charge-transfer band. The spectral position and width of this band agree with those observed for a FeTi charge transfer band in natural garnets. Fe, Ti-containing garnets synthesized at relatively high oxygen fugacity (10-11,0 atm), which permits a fraction of Fe3+ to enter the garnet, show an additional Fe2+[8] → Fe3+[6] charge transfer band at 19800 cm-1.

Light curves and spectra from a thermonuclear explosion of a white dwarf merger

DOE Office of Scientific and Technical Information (OSTI.GOV)

van Rossum, Daniel R.; Kashyap, Rahul; Fisher, Robert

Double-degenerate (DD) mergers of carbon–oxygen white dwarfs have recently emerged as a leading candidate for normal Type Ia supernovae (SNe Ia). But, many outstanding questions surround DD mergers, including the characteristics of their light curves and spectra. We have recently identified a spiral instability in the post-merger phase of DD mergers and demonstrated that this instability self-consistently leads to detonation in some cases. We call this the spiral merger SN Ia model. We utilize the SuperNu radiative transfer software to calculate three-dimensional synthetic light curves and spectra of the spiral merger simulation with a system mass of 2.1more » $${M}_{\\odot }$$ from Kashyap et al. Because of their large system masses, both violent and spiral merger light curves are slowly declining. The spiral merger resembles very slowly declining SNe Ia, including SN 2001ay, and provides a more natural explanation for its observed properties than other SN Ia explosion models. Previous synthetic light curves and spectra of violent DD mergers demonstrate a strong dependence on viewing angle, which is in conflict with observations. Here, we demonstrate that the light curves and spectra of the spiral merger are less sensitive to the viewing angle than violent mergers, in closer agreement with observation. We find that the spatial distribution of 56Ni and IMEs follows a characteristic hourglass shape. Finally, we discuss the implications of the asymmetric distribution of 56Ni for the early-time gamma-ray observations of 56Ni from SN 2014J. We suggest that DD mergers that agree with the light curves and spectra of normal SNe Ia will likely require a lower system mass.« less

Light curves and spectra from a thermonuclear explosion of a white dwarf merger

DOE PAGES

van Rossum, Daniel R.; Kashyap, Rahul; Fisher, Robert; ...

2016-08-15

Double-degenerate (DD) mergers of carbon–oxygen white dwarfs have recently emerged as a leading candidate for normal Type Ia supernovae (SNe Ia). But, many outstanding questions surround DD mergers, including the characteristics of their light curves and spectra. We have recently identified a spiral instability in the post-merger phase of DD mergers and demonstrated that this instability self-consistently leads to detonation in some cases. We call this the spiral merger SN Ia model. We utilize the SuperNu radiative transfer software to calculate three-dimensional synthetic light curves and spectra of the spiral merger simulation with a system mass of 2.1more » $${M}_{\\odot }$$ from Kashyap et al. Because of their large system masses, both violent and spiral merger light curves are slowly declining. The spiral merger resembles very slowly declining SNe Ia, including SN 2001ay, and provides a more natural explanation for its observed properties than other SN Ia explosion models. Previous synthetic light curves and spectra of violent DD mergers demonstrate a strong dependence on viewing angle, which is in conflict with observations. Here, we demonstrate that the light curves and spectra of the spiral merger are less sensitive to the viewing angle than violent mergers, in closer agreement with observation. We find that the spatial distribution of 56Ni and IMEs follows a characteristic hourglass shape. Finally, we discuss the implications of the asymmetric distribution of 56Ni for the early-time gamma-ray observations of 56Ni from SN 2014J. We suggest that DD mergers that agree with the light curves and spectra of normal SNe Ia will likely require a lower system mass.« less

VizieR Online Data Catalog: KIC 8462852 GTC spectra (Deeg+, 2018)

NASA Astrophysics Data System (ADS)

Deeg, H. J.; Alonso, R.; Nespral, D.; Boyajian, T.

2018-01-01

Spectra obtained in the follow-up of KIC 8462852 (Boyajian's star) with OSIRIS at the GTC telescope. These spectra have been reduced as described in the paper and are contained in two directories, for target and comparison spectra: sp_target contains spectra of the target star (KIC 8462852) sp_compar contains spectra of the comparison star (KIC 8462763) At each pointing of the GTC, a sequence of 10-45 spectra was generated. The individual spectra are named: tpXXYY.dat for the target spectra and cpXXYY.dat for the comparison spectra, where XX is the pointing number, and YY is a sequence number. The format of each spectrum file is a two-column ascii file: Wavelength (Angstrom) | Flux (arbitrary units)) The files times_pXX.dat correspond to each of the pointings and contain the times of mid-exposure of each spectrum, in the HJD_UTC-2400000 framework. These times apply to both target and comparison spectra and are ordered by increasing sequence number. There are a total of 516 spectra of the target and 516 spectra of the comparison. (19 data files).

RM-CLEAN: RM spectra cleaner

NASA Astrophysics Data System (ADS)

Heald, George

2017-08-01

RM-CLEAN reads in dirty Q and U cubes, generates rmtf based on the frequencies given in an ASCII file, and cleans the RM spectra following the algorithm given by Brentjens (2007). The output cubes contain the clean model components and the CLEANed RM spectra. The input cubes must be reordered with mode=312, and the output cubes will have the same ordering and thus must be reordered after being written to disk. RM-CLEAN runs as a MIRIAD (ascl:1106.007) task and a Python wrapper is included with the code.

Theoretical research and experimental validation of quasi-static load spectra on bogie frame structures of high-speed trains

NASA Astrophysics Data System (ADS)

Zhu, Ning; Sun, Shou-Guang; Li, Qiang; Zou, Hua

2014-12-01

One of the major problems in structural fatigue life analysis is establishing structural load spectra under actual operating conditions. This study conducts theoretical research and experimental validation of quasi-static load spectra on bogie frame structures of high-speed trains. The quasistatic load series that corresponds to quasi-static deformation modes are identified according to the structural form and bearing conditions of high-speed train bogie frames. Moreover, a force-measuring frame is designed and manufactured based on the quasi-static load series. The load decoupling model of the quasi-static load series is then established via calibration tests. Quasi-static load-time histories, together with online tests and decoupling analysis, are obtained for the intermediate range of the Beijing—Shanghai dedicated passenger line. The damage consistency calibration of the quasi-static discrete load spectra is performed according to a damage consistency criterion and a genetic algorithm. The calibrated damage that corresponds with the quasi-static discrete load spectra satisfies the safety requirements of bogie frames.

Diffuse emission and pathological Seyfert spectra

NASA Technical Reports Server (NTRS)

Halpern, Jules P.

1995-01-01

In this annual ROSAT status report, the diffuse emission and spectra from Seyfert galaxies are examined. Three papers are presented and their contents include the soft x-ray properties and spectra of a binary millisecond pulsar, the PSPC and HRI observations of a Starburst/Seyfert 2 Galaxy, and an analysis of the possibility of x-ray luminous starbursts in the Einstein Medium Sensitivity Survey.

Heliosphere Instrument for Spectra, Composition and Anisotropy at Low Energies

NASA Technical Reports Server (NTRS)

Lanzerotti, L. J.; Gold, R. E.; Anderson, K. A.; Armstrong, T. P.; Lin, R. P.; Krimigis, S. M.; Pick, M.; Roelof, E. C.; Sarris, E. T.; Simnett, G. M.

1992-01-01

The Heliosphere Instrument for Spectra, Composition, and Anisotropy at Low Energies (HI-SCALE) is designed to make measurements of interplanetary ions and electrons throughout the entire Ulysses mission. The ions (E(i) greater than about 50 keV) and electrons (E(e) greater than about 30 keV) are identified uniquely and detected by five separate solid-state detector telescopes that are oriented to give nearly complete pitch-angle coverage from the spinning spacecraft. Ion elemental abundances are determined by Delta E vs E telescope using a thin (5 microns) front solid state detector element in a three-element telescope. Experimental operation is controlled by a microprocessor-based data system. Inflight calibration is provided by radioactive sources mounted on telescope covers which can be closed for calibration purposes and for radiation protection during the course of the mission. Ion and electron spectral information is determined using both broad-energy-range rate channels and a 32 channel pulse-height analyzer for more detailed spectra. Some initial in-ecliptic measurements are presented which demonstrate the features of the instrument.

New low-resolution spectrometer spectra for IRAS sources

NASA Astrophysics Data System (ADS)

Volk, Kevin; Kwok, Sun; Stencel, R. E.; Brugel, E.

1991-12-01

Low-resolution spectra of 486 IRAS point sources with Fnu(12 microns) in the range 20-40 Jy are presented. This is part of an effort to extract and classify spectra that were not included in the Atlas of Low-Resolution Spectra and represents an extension of the earlier work by Volk and Cohen which covers sources with Fnu(12 microns) greater than 40 Jy. The spectra have been examined by eye and classified into nine groups based on the spectral morphology. This new classification scheme is compared with the mechanical classification of the Atlas, and the differences are noted. Oxygen-rich stars of the asymptotic giant branch make up 33 percent of the sample. Solid state features dominate the spectra of most sources. It is found that the nature of the sources as implied by the present spectral classification is consistent with the classifications based on broad-band colors of the sources.

SpectraPlot.com: Integrated spectroscopic modeling of atomic and molecular gases

NASA Astrophysics Data System (ADS)

Goldenstein, Christopher S.; Miller, Victor A.; Mitchell Spearrin, R.; Strand, Christopher L.

2017-10-01

SpectraPlot is a web-based application for simulating spectra of atomic and molecular gases. At the time this manuscript was written, SpectraPlot consisted of four primary tools for calculating: (1) atomic and molecular absorption spectra, (2) atomic and molecular emission spectra, (3) transition linestrengths, and (4) blackbody emission spectra. These tools currently employ the NIST ASD, HITRAN2012, and HITEMP2010 databases to perform line-by-line simulations of spectra. SpectraPlot employs a modular, integrated architecture, enabling multiple simulations across multiple databases and/or thermodynamic conditions to be visualized in an interactive plot window. The primary objective of this paper is to describe the architecture and spectroscopic models employed by SpectraPlot in order to provide its users with the knowledge required to understand the capabilities and limitations of simulations performed using SpectraPlot. Further, this manuscript discusses the accuracy of several underlying approximations used to decrease computational time, in particular, the use of far-wing cutoff criteria.

Power spectra as a diagnostic tool in probing statistical/nonstatistical behavior in unimolecular reactions

NASA Astrophysics Data System (ADS)

Chang, Xiaoyen Y.; Sewell, Thomas D.; Raff, Lionel M.; Thompson, Donald L.

1992-11-01

The possibility of utilizing different types of power spectra obtained from classical trajectories as a diagnostic tool to identify the presence of nonstatistical dynamics is explored by using the unimolecular bond-fission reactions of 1,2-difluoroethane and the 2-chloroethyl radical as test cases. In previous studies, the reaction rates for these systems were calculated by using a variational transition-state theory and classical trajectory methods. A comparison of the results showed that 1,2-difluoroethane is a nonstatistical system, while the 2-chloroethyl radical behaves statistically. Power spectra for these two systems have been generated under various conditions. The characteristics of these spectra are as follows: (1) The spectra for the 2-chloroethyl radical are always broader and more coupled to other modes than is the case for 1,2-difluoroethane. This is true even at very low levels of excitation. (2) When an internal energy near or above the dissociation threshold is initially partitioned into a local C-H stretching mode, the power spectra for 1,2-difluoroethane broaden somewhat, but discrete and somewhat isolated bands are still clearly evident. In contrast, the analogous power spectra for the 2-chloroethyl radical exhibit a near complete absence of isolated bands. The general appearance of the spectrum suggests a very high level of mode-to-mode coupling, large intramolecular vibrational energy redistribution (IVR) rates, and global statistical behavior. (3) The appearance of the power spectrum for the 2-chloroethyl radical is unaltered regardless of whether the initial C-H excitation is in the CH2 or the CH2Cl group. This result also suggests statistical behavior. These results are interpreted to mean that power spectra may be used as a diagnostic tool to assess the statistical character of a system. The presence of a diffuse spectrum exhibiting a nearly complete loss of isolated structures indicates that the dissociation dynamics of the molecule will

Towards a full reference library of MS(n) spectra. Testing of a library containing 3126 MS2 spectra of 1743 compounds.

PubMed

Milman, Boris L

2005-01-01

A library consisting of 3766 MS(n) spectra of 1743 compounds, including 3126 MS2 spectra acquired mainly using ion trap (IT) and triple-quadrupole (QqQ) instruments, was composed of numerous collections/sources. Ionization techniques were mainly electrospray ionization and also atmospheric pressure chemical ionization and chemical ionization. The library was tested for the performance in identification of unknowns, and in this context this work is believed to be the largest of all known tests of product-ion mass spectral libraries. The MS2 spectra of the same compounds from different collections were in turn divided into spectra of 'unknown' and reference compounds. For each particular compound, library searches were performed resulting in selection by taking into account the best matches for each spectral collection/source. Within each collection/source, replicate MS2 spectra differed in the collision energy used. Overall, there were up to 950 search results giving the best match factors and their ranks in corresponding hit lists. In general, the correct answers were obtained as the 1st rank in up to 60% of the search results when retrieved with (on average) 2.2 'unknown' and 6.2 reference replicates per compound. With two or more replicates of both 'unknown' and reference spectra (the average numbers of replicates were 4.0 and 7.8, respectively), the fraction of correct answers in the 1st rank increased to 77%. This value is close to the performance of established electron ionization mass spectra libraries (up to 79%) found by other workers. The hypothesis that MS2 spectra better match reference spectra acquired using the same type of tandem mass spectrometer (IT or QqQ) was neither strongly proved nor rejected here. The present work shows that MS2 spectral libraries containing sufficiently numerous different entries for each compound are sufficiently efficient for identification of unknowns and suitable for use with different tandem mass spectrometers. 2005 John

Evaluation of burst-mode LDA spectra with implications

NASA Astrophysics Data System (ADS)

Velte, Clara; George, William

2009-11-01

Burst-mode LDA spectra, as described in [1], are compared to spectra obtained from corresponding HWA measurements using the FFT in a round jet and cylinder wake experiment. The phrase ``burst-mode LDA'' refers to an LDA which operates with at most one particle present in the measuring volume at a time. Due to the random sampling and velocity bias of the LDA signal, the Direct Fourier Transform with accompanying weighting by the measured residence times was applied to obtain a correct interpretation of the spectral estimate. Further, the self-noise was removed as described in [2]. In addition, resulting spectra from common interpolation and uniform resampling techniques are compared to the above mentioned estimates. The burst-mode LDA spectra are seen to concur well with the HWA spectra up to the emergence of the noise floor, caused mainly by the intermittency of the LDA signal. The interpolated and resampled counterparts yield unphysical spectra, which are buried in frequency dependent noise and step noise, except at very high LDA data rates where they perform well up to a limited frequency.[4pt] [1] Buchhave, P. PhD Thesis, SUNY/Buffalo, 1979.[0pt] [2] Velte, C.M. PhD Thesis, DTU/Copenhagen, 2009.

Infrared reflectance spectra (4-12 micron) of lunar samples

NASA Technical Reports Server (NTRS)

Nash, Douglas B.

1991-01-01

Presented here are infrared reflectance spectra of a typical set of Apollo samples to illustrate spectral character in the mid-infrared (4 to 12 microns) of lunar materials and how the spectra varies among three main forms: soil, breccia, and igneous rocks. Reflectance data, to a close approximation, are the inverse of emission spectra; thus, for a given material the spectral reflectance (R) at any given wavelength is related to emission (E) by 1 - R equals E. Therefore, one can use reflectance spectra of lunar samples to predict how emission spectra of material on the lunar surface will appear to spectrometers on orbiting spacecraft or earthbound telescopes. Spectra were measured in the lab in dry air using a Fourier Transform Infrared spectrometer. Shown here is only the key portion (4 to 12 microns) of each spectrum relating to the principal spectral emission region for sunlit lunar materials and to where the most diagnostic spectral features occur.

Measurement of helium-like and hydrogen-like argon spectra using double-crystal X-ray spectrometers on EAST

DOE Office of Scientific and Technical Information (OSTI.GOV)

Lyu, B., E-mail: blu@ipp.ac.cn; Hefei Science Center, Chinese Academy of Sciences, Hefei 230031; Chen, J.

2016-11-15

A two-crystal assembly was deployed on the tangential X-ray crystal spectrometer to measure both helium-like and hydrogen-like spectra on EAST. High-quality helium-like and hydrogen-like spectra were observed simultaneously for the first time on one detector for a wide range of plasma parameters. Profiles of line-integrated core ion temperatures inferred from two spectra were consistent. Since tungsten was adopted as the upper divertor material, one tungsten line (W XLIV at 4.017 Å) on the short-wavelength side of the Lyman-α line (Lα1) was identified for typical USN discharges, which was diffracted by a He-like crystal (2d = 4.913 Å). Another possible Femore » XXV line (1.85 Å) was observed to be located on the long-wavelength side of resonance line (w), which was diffracted from a H-like crystal (2d = 4.5622 Å) on the second order. Be-like argon lines were also observable that fill the detector space between the He-like and H-like spectra.« less

Measurement of helium-like and hydrogen-like argon spectra using double-crystal X-ray spectrometers on EAST.

PubMed

Lyu, B; Chen, J; Hu, R J; Wang, F D; Li, Y Y; Fu, J; Shen, Y C; Bitter, M; Hill, K W; Delgado-Aparicio, L F; Pablant, N; Lee, S G; Ye, M Y; Shi, Y J; Wan, B N

2016-11-01

A two-crystal assembly was deployed on the tangential X-ray crystal spectrometer to measure both helium-like and hydrogen-like spectra on EAST. High-quality helium-like and hydrogen-like spectra were observed simultaneously for the first time on one detector for a wide range of plasma parameters. Profiles of line-integrated core ion temperatures inferred from two spectra were consistent. Since tungsten was adopted as the upper divertor material, one tungsten line (W XLIV at 4.017 Å) on the short-wavelength side of the Lyman-α line (Lα1) was identified for typical USN discharges, which was diffracted by a He-like crystal (2d = 4.913 Å). Another possible Fe XXV line (1.85 Å) was observed to be located on the long-wavelength side of resonance line (w), which was diffracted from a H-like crystal (2d = 4.5622 Å) on the second order. Be-like argon lines were also observable that fill the detector space between the He-like and H-like spectra.

Energy spectra of X-ray clusters of galaxies

NASA Technical Reports Server (NTRS)

Avni, Y.

1976-01-01

A procedure for estimating the ranges of parameters that describe the spectra of X-rays from clusters of galaxies is presented. The applicability of the method is proved by statistical simulations of cluster spectra; such a proof is necessary because of the nonlinearity of the spectral functions. Implications for the spectra of the Perseus, Coma, and Virgo clusters are discussed. The procedure can be applied in more general problems of parameter estimation.

ACCELERATED FITTING OF STELLAR SPECTRA

DOE Office of Scientific and Technical Information (OSTI.GOV)

Ting, Yuan-Sen; Conroy, Charlie; Rix, Hans-Walter

2016-07-20

Stellar spectra are often modeled and fitted by interpolating within a rectilinear grid of synthetic spectra to derive the stars’ labels: stellar parameters and elemental abundances. However, the number of synthetic spectra needed for a rectilinear grid grows exponentially with the label space dimensions, precluding the simultaneous and self-consistent fitting of more than a few elemental abundances. Shortcuts such as fitting subsets of labels separately can introduce unknown systematics and do not produce correct error covariances in the derived labels. In this paper we present a new approach—Convex Hull Adaptive Tessellation (chat)—which includes several new ideas for inexpensively generating amore » sufficient stellar synthetic library, using linear algebra and the concept of an adaptive, data-driven grid. A convex hull approximates the region where the data lie in the label space. A variety of tests with mock data sets demonstrate that chat can reduce the number of required synthetic model calculations by three orders of magnitude in an eight-dimensional label space. The reduction will be even larger for higher dimensional label spaces. In chat the computational effort increases only linearly with the number of labels that are fit simultaneously. Around each of these grid points in the label space an approximate synthetic spectrum can be generated through linear expansion using a set of “gradient spectra” that represent flux derivatives at every wavelength point with respect to all labels. These techniques provide new opportunities to fit the full stellar spectra from large surveys with 15–30 labels simultaneously.« less

High-resolution 18 CM spectra of OH/IR stars

NASA Astrophysics Data System (ADS)

Fix, John D.

1987-02-01

High-velocity-resolution, high-signal-to-noise spectra have been obtained for the 18 cm maser emission lines from a number of optically visible OH/IR stars. The spectra have been interpreted in terms of a recent model by Alcock and Ross (1986), in which OH/IR stars lose mass in discrete elements rather than by a continuous wind. Comparison of the observed spectra with synthetic spectra shows that the lines are the composite emission from thousands or tens of thousands of individual elements.

The first observation of Carbon-13 spin noise spectra

PubMed Central

Schlagnitweit, Judith; Müller, Norbert

2012-01-01

We demonstrate the first 13C NMR spin noise spectra obtained without any pulse excitation by direct detection of the randomly fluctuating noise from samples in a cryogenically cooled probe. Noise power spectra were obtained from 13C enriched methanol and glycerol samples at 176 MHz without and with 1H decoupling, which increases the sensitivity without introducing radio frequency interference with the weak spin noise. The multiplet amplitude ratios in 1H coupled spectra indicate that, although pure spin noise prevails in these spectra, the influence of absorbed circuit noise is still significant at the high concentrations used. In accordance with the theory heteronuclear Overhauser enhancements are absent from the 1H-decoupled 13C spin noise spectra. PMID:23041799

Observations of silicate reststrahlen bands in lunar infrared spectra

NASA Technical Reports Server (NTRS)

Potter, A. E., Jr.; Morgan, T. H.

1982-01-01

Thermal emission spectra of three lunar sites (Apollo 11, Descartes Formation, and Tycho central peak) are measured in the 8-14 micron spectral range. Transmission and instrument effects are accounted for by forming ratios of the Descartes and Tycho spectra to the Apollo 11 spectrum. The ratio spectra are compared with ratios of published laboratory spectra of returned lunar samples and also with ratio spectra calculated using the Aronson-Emslie (1975) model. The comparisons show pyroxene bands in the Descartes ratio spectrum and plagioclase bands in the Tycho ratio spectrum. The Tycho spectrum is found to be consistent with the existence of fine plagioclase dust (approximately 1 micron) at the rock surface and a higher-than-usual sodium content of the plagioclase.

Multispectral processing without spectra.

PubMed

Drew, Mark S; Finlayson, Graham D

2003-07-01

It is often the case that multiplications of whole spectra, component by component, must be carried out,for example when light reflects from or is transmitted through materials. This leads to particularly taxing calculations, especially in spectrally based ray tracing or radiosity in graphics, making a full-spectrum method prohibitively expensive. Nevertheless, using full spectra is attractive because of the many important phenomena that can be modeled only by using all the physics at hand. We apply to the task of spectral multiplication a method previously used in modeling RGB-based light propagation. We show that we can often multiply spectra without carrying out spectral multiplication. In previous work [J. Opt. Soc. Am. A 11, 1553 (1994)] we developed a method called spectral sharpening, which took camera RGBs to a special sharp basis that was designed to render illuminant change simple to model. Specifically, in the new basis, one can effectively model illuminant change by using a diagonal matrix rather than the 3 x 3 linear transform that results from a three-component finite-dimensional model [G. Healey and D. Slater, J. Opt. Soc. Am. A 11, 3003 (1994)]. We apply this idea of sharpening to the set of principal components vectors derived from a representative set of spectra that might reasonably be encountered in a given application. With respect to the sharp spectral basis, we show that spectral multiplications can be modeled as the multiplication of the basis coefficients. These new product coefficients applied to the sharp basis serve to accurately reconstruct the spectral product. Although the method is quite general, we show how to use spectral modeling by taking advantage of metameric surfaces, ones that match under one light but not another, for tasks such as volume rendering. The use of metamers allows a user to pick out or merge different volume structures in real time simply by changing the lighting.

Multispectral processing without spectra

NASA Astrophysics Data System (ADS)

Drew, Mark S.; Finlayson, Graham D.

2003-07-01

It is often the case that multiplications of whole spectra, component by component, must be carried out, for example when light reflects from or is transmitted through materials. This leads to particularly taxing calculations, especially in spectrally based ray tracing or radiosity in graphics, making a full-spectrum method prohibitively expensive. Nevertheless, using full spectra is attractive because of the many important phenomena that can be modeled only by using all the physics at hand. We apply to the task of spectral multiplication a method previously used in modeling RGB-based light propagation. We show that we can often multiply spectra without carrying out spectral multiplication. In previous work J. Opt. Soc. Am. A 11 , 1553 (1994) we developed a method called spectral sharpening, which took camera RGBs to a special sharp basis that was designed to render illuminant change simple to model. Specifically, in the new basis, one can effectively model illuminant change by using a diagonal matrix rather than the 33 linear transform that results from a three-component finite-dimensional model G. Healey and D. Slater, J. Opt. Soc. Am. A 11 , 3003 (1994). We apply this idea of sharpening to the set of principal components vectors derived from a representative set of spectra that might reasonably be encountered in a given application. With respect to the sharp spectral basis, we show that spectral multiplications can be modeled as the multiplication of the basis coefficients. These new product coefficients applied to the sharp basis serve to accurately reconstruct the spectral product. Although the method is quite general, we show how to use spectral modeling by taking advantage of metameric surfaces, ones that match under one light but not another, for tasks such as volume rendering. The use of metamers allows a user to pick out or merge different volume structures in real time simply by changing the lighting. 2003 Optical Society of America

Far-infrared reflectance spectra of optical black coatings

NASA Technical Reports Server (NTRS)

Smith, S. M.

1983-01-01

Far-infrared specular reflectance spectra of six optically black coatings near normal incidence are presented. The spectra were obtained using nine bandpass transmission filters in the wavelength range between 12 and 300 microns. Data on the construction, thickness, and rms surface roughness of the coatings are also presented. The chemical composition of two coatings can be distinguished from that of the others by a strong absorption feature between 20 and 40 microns which is attributed to amorphous silicate material. Inverse relationships between these spectra and coating roughness and thickness are noted and lead to development of a reflecting-layer model for the measured reflectance. The model is applied to the spectra of several coatings whose construction falls within its constraints.

Expert System for Analysis of Spectra in Nuclear Metrology

NASA Astrophysics Data System (ADS)

Petrović, Ivan; Petrović, V.; Krstić, D.; Nikezić, D.; Bočvarski, V.

In this paper is described an expert system (ES) developed in order to enable the analysis of emission spectra, which are obtained by measurements of activities of radioactive elements, i.e., isotopes, actually cesium. In the structure of those spectra exists two parts: first on lower energies, which originates from the Compton effect, and second on higher energies, which contains the photopeak. The aforementioned ES is made to perform analysis of spectra in whole range of energies. Analysis of those spectra is very interesting because of the problem of environmental contamination by radio nuclides.

Identifying QCD Transition Using Deep Learning

NASA Astrophysics Data System (ADS)

Zhou, Kai; Pang, Long-gang; Su, Nan; Petersen, Hannah; Stoecker, Horst; Wang, Xin-Nian

2018-02-01

In this proceeding we review our recent work using supervised learning with a deep convolutional neural network (CNN) to identify the QCD equation of state (EoS) employed in hydrodynamic modeling of heavy-ion collisions given only final-state particle spectra ρ(pT, V). We showed that there is a traceable encoder of the dynamical information from phase structure (EoS) that survives the evolution and exists in the final snapshot, which enables the trained CNN to act as an effective "EoS-meter" in detecting the nature of the QCD transition.

Electron energy-loss spectra in molecular fluorine

NASA Technical Reports Server (NTRS)

Nishimura, H.; Cartwright, D. C.; Trajmar, S.

1979-01-01

Electron energy-loss spectra in molecular fluorine, for energy losses from 0 to 17.0 eV, have been taken at incident electron energies of 30, 50, and 90 eV and scattering angles from 5 to 140 deg. Features in the spectra above 11.5 eV energy loss agree well with the assignments recently made from optical spectroscopy. Excitations of many of the eleven repulsive valence excited electronic states are observed and their location correlates reasonably well with recent theoretical results. Several of these excitations have been observed for the first time and four features, for which there are no identifications, appear in the spectra.

Monte Carlo turbulence simulation using rational approximations to von Karman spectra

NASA Technical Reports Server (NTRS)

Campbell, C. W.

1986-01-01

Turbulence simulation is computationally much simpler using rational spectra, but turbulence falls off as f exp -5/3 in frequency ranges of interest to aircraft response and as predicted by von Karman's model. Rational approximations to von Karman spectra should satisfy three requirements: (1) the rational spectra should provide a good approximation to the von Karman spectra in the frequency range of interest; (2) for stability, the resulting rational transfer function should have all its poles in the left half-plane; and (3) at high frequencies, the rational spectra must fall off as an integer power of frequency, and since the -2 power is closest to the -5/3 power, the rational approximation should roll off as the -2 power at high frequencies. Rational approximations to von Karman spectra that satisfy these three criteria are presented, along with spectra from simulated turbulence. Agreement between the spectra of the simulated turbulence and von Karman spectra is excellent.

Contrasting light spectra constrain the macro and microstructures of scleractinian corals.

PubMed

Rocha, Rui J M; Silva, Ana M B; Fernandes, M Helena Vaz; Cruz, Igor C S; Rosa, Rui; Calado, Ricardo

2014-01-01

The morphological plasticity of scleractinian corals can be influenced by numerous factors in their natural environment. However, it is difficult to identify in situ the relative influence of a single biotic or abiotic factor, due to potential interactions between them. Light is considered as a major factor affecting coral skeleton morphology, due to their symbiotic relation with photosynthetic zooxanthellae. Nonetheless, most studies addressing the importance of light on coral morphological plasticity have focused on photosynthetically active radiation (PAR) intensity, with the effect of light spectra remaining largely unknown. The present study evaluated how different light spectra affect the skeleton macro- and microstructures in two coral species (Acropora formosa sensu Veron (2000) and Stylophora pistillata) maintained under controlled laboratory conditions. We tested the effect of three light treatments with the same PAR but with a distinct spectral emission: 1) T5 fluorescent lamps with blue emission; 2) Light Emitting Diodes (LED) with predominantly blue emission; and 3) Light Emitting Plasma (LEP) with full spectra emission. To exclude potential bias generated by genetic variability, the experiment was performed with clonal fragments for both species. After 6 months of experiment, it was possible to detect in coral fragments of both species exposed to different light spectra significant differences in morphometry (e.g., distance among corallites, corallite diameter, and theca thickness), as well as in the organization of their skeleton microstructure. The variability found in the skeleton macro- and microstructures of clonal organisms points to the potential pitfalls associated with the exclusive use of morphometry on coral taxonomy. Moreover, the identification of a single factor influencing the morphology of coral skeletons is relevant for coral aquaculture and can allow the optimization of reef restoration efforts.

Efficient Computation of Difference Vibrational Spectra in Isothermal-Isobaric Ensemble.

PubMed

Joutsuka, Tatsuya; Morita, Akihiro

2016-11-03

Difference spectroscopy between two close systems is widely used to augment its selectivity to the different parts of the observed system, though the molecular dynamics calculation of tiny difference spectra would be computationally extraordinary demanding by subtraction of two spectra. Therefore, we have proposed an efficient computational algorithm of difference spectra without resorting to the subtraction. The present paper reports our extension of the theoretical method in the isothermal-isobaric (NPT) ensemble. The present theory expands our applications of analysis including pressure dependence of the spectra. We verified that the present theory yields accurate difference spectra in the NPT condition as well, with remarkable computational efficiency over the straightforward subtraction by several orders of magnitude. This method is further applied to vibrational spectra of liquid water with varying pressure and succeeded in reproducing tiny difference spectra by pressure change. The anomalous pressure dependence is elucidated in relation to other properties of liquid water.

Simulation of Infrared Spectra of Carbonaceous Grains

NASA Astrophysics Data System (ADS)

Dadswell, G.; Duley, W. W.

1997-02-01

Random covalent network (RCN) theory is applied to describe the infrared spectroscopic properties of carbonaceous solids with compositions containing a mixture of aromatic, aliphatic, and diamond-like hydrocarbons. Application of this technique to carbonaceous dust is equivalent to the synthesis of solids whose structure and bonding satisfy stoicheometry while minimizing strain energy. The result involves a range of compositions compatible with carbon bonding and the hydrogen concentration incorporated in the network. In general, only a limited range of compositions is available rather than the infinite number of possible compositions expected without the inclusion of these constraints. When compositions have been defined in this way, infrared spectra may be synthesized for comparison with astronomical spectra of interstellar carbonaceous solids. Such spectra contain components corresponding to absorption by CHn groups in which n = 1-3. We find, however, that additional spectral features, not included in our simple chemical model, must be present also in dust. We give plots of such spectra in the 3100-2800 cm-1 (3.2-3.6 μm) region for comparison with infrared spectra of interstellar dust. We have also developed an RCN formalism that incorporates oxygen into the carbon network as OH groups, and we show that this inclusion introduces a strong additional absorption band in the 3300 cm-1 (3.0 μm) region.

Electronic structure of some adenosine receptor antagonists. III. Quantitative investigation of the electronic absorption spectra of alkyl xanthines

NASA Astrophysics Data System (ADS)

Moustafa, H.; Shalaby, Samia H.; El-sawy, K. M.; Hilal, Rifaat

2002-07-01

Quantitative and comparative investigation of the electronic absorption spectra of theophylline, caffeine and their derivatives is reported. The spectra of theophylline, caffeine and theobromine were compared to establish the predominant tautomeric species in solution. This comparison, analysis of solvent effects and assignments of the observed transitions via MO computations indicate the exits of only one tautomeric species in solution that is the N7 form. A low-lying triplet state was identified which corresponds to a HOMO-LUMO transition. This relatively long-lived T 1 state is always less polar than the ground state and may very well underlie the photochemical reactivity of alkyl xanthines. Substituents of different electron donating or withdrawing strengths and solvent effects are investigated and analyzed. The present analysis is facilitated via computer deconvolution of the observed spectra and MO computation.

An FTIR point sensor for identifying chemical WMD and hazardous materials

NASA Astrophysics Data System (ADS)

Norman, Mark L.; Gagnon, Aaron M.; Reffner, John A.; Schiering, David W.; Allen, Jeffrey D.

2004-03-01

A new point sensor for identifying chemical weapons of mass destruction and other hazardous materials based on Fourier transform infrared (FT-IR) spectroscopy is presented. The sensor is a portable, fully functional FT-IR system that features a miniaturized Michelson interferometer, an integrated diamond attenuated total reflection (ATR) sample interface, and an embedded on-board computer. Samples are identified by an automated search algorithm that compares their infrared spectra to digitized databases that include reference spectra of nerve and blister agents, toxic industrial chemicals, and other hazardous materials. The hardware and software are designed for use by technicians with no background in infrared spectroscopy. The unit, which is fully self-contained, can be hand-carried and used in a hot zone by personnel in Level A protective gear, and subsequently decontaminated by spraying or immersion. Wireless control by a remote computer is also possible. Details of the system design and performance, including results of field validation tests, are discussed.

On signatures of clouds in exoplanetary transit spectra

NASA Astrophysics Data System (ADS)

Pinhas, Arazi; Madhusudhan, Nikku

2017-11-01

Transmission spectra of exoplanetary atmospheres have been used to infer the presence of clouds/hazes. Such inferences are typically based on spectral slopes in the optical deviant from gaseous Rayleigh scattering or low-amplitude spectral features in the infrared. We investigate three observable metrics that could allow constraints on cloud properties from transmission spectra, namely the optical slope, the uniformity of this slope and condensate features in the infrared. We derive these metrics using model transmission spectra considering Mie extinction from a wide range of condensate species, particle sizes and scaleheights. First, we investigate possible degeneracies among the cloud properties for an observed slope. We find, for example, that spectra with very steep optical slopes suggest sulphide clouds (e.g. MnS, ZnS, Na2S) in the atmospheres. Secondly, (non)uniformities in optical slopes provide additional constraints on cloud properties, e.g. MnS, ZnS, TiO2 and Fe2O3 have significantly non-uniform slopes. Thirdly, infrared spectra provide an additional powerful probe into cloud properties, with SiO2, Fe2O3, Mg2SiO4 and MgSiO3 bearing strong infrared features observable with James Webb Space Telescope. We investigate observed spectra of eight hot Jupiters and discuss their implications. In particular, no single or composite condensate species considered here conforms to the steep and non-uniform optical slope observed for HD 189733b. Our work highlights the importance of the three above metrics to investigate cloud properties in exoplanetary atmospheres using high-precision transmission spectra and detailed cloud models. We make our Mie scattering data for condensates publicly available to the community.

[Rapid analysis of metronidazole tablets by optic-fiber sensing technologies and the similarity of ultraviolet spectra].

PubMed

Jin, Lu; Li, Li; Li, Xin-xia; Yang, Ting; Kong, Bin; Xu, Ping-ping

2011-02-01

The paper is to report the development of an optic-fiber sensing technology method to analyze metronidazole tablets rapidly. In this fiber-optic sensing system, the light from source delivering to probe can be dipped into simple-handling sample solution, absorbed by the solution and reflected to the fiber-optic and detected in the detection system at last. Then the drug content can be shown in the screen from the ultraviolet absorption spectra and the consistency between that obtained by this method and that in China Pharmacopoeia can be compared. With regard to data processing, a new method is explored to identify the authenticity of drugs using the similarity between the sample map and the standard pattern by full ultraviolet spectrum. The results indicate that ultraviolet spectra of tablets can be obtained from this technology and the determination results showed no significant difference as compared with the method in China Pharmacopoeia (P > 0.05), and the similarity can be a parameter to identify the authenticity of drugs.

Chandra Observations of Associates of η Carinae. II. Spectra

NASA Astrophysics Data System (ADS)

Evans, Nancy Remage; Schlegel, Eric M.; Waldron, Wayne L.; Seward, Frederick D.; Krauss, Miriam I.; Nichols, Joy; Wolk, Scott J.

2004-09-01

The low-resolution X-ray spectra around η Car covering Trumpler 16 and part of Trumpler 14 have been extracted from a Chandra CCD ACIS image. Various analysis techniques have been applied to the spectra based on their count rates. The spectra with the greatest number of counts (HD 93162 = WR 25, HD 93129 AB, and HD 93250) have been fitted with a wind model, which uses several components with different temperatures and depths in the wind. Weaker spectra have been fitted with Raymond-Smith models. The weakest spectra are simply intercompared with strong spectra. In general, fits produce reasonable parameters based on knowledge of the extinction from optical studies and on the range of temperatures for high- and low-mass stars. Direct comparisons of spectra confirm the consistency of the fitting results and also hardness ratios for cases of unusually large extinction in the clusters. The spectra of the low-mass stars are harder than the more massive stars. Stars in the sequence evolving from the main sequence (HD 93250) through the system containing the O supergiant (HD 93129 AB) and then through the Wolf-Rayet stage (HD 93162), presumably ending in the extreme example of η Car, share the property of being unusually luminous and hard in X-rays. For these X-ray-luminous stars, their high mass and evolutionary status (from the very last stages of the main sequence and beyond) is the common feature. Their binary status is mixed, and their magnetic status is still uncertain. Based on observations made with the Chandra X-Ray Observatory.

Solvent effect on the vibrational spectra of Carvedilol.

PubMed

Billes, Ferenc; Pataki, Hajnalka; Unsalan, Ozan; Mikosch, Hans; Vajna, Balázs; Marosi, György

2012-09-01

Carvedilol (CRV) is an important medicament for heart arrhythmia. The aim of this work was the interpretation of its vibrational spectra with consideration on the solvent effect. Infrared and Raman spectra were recorded in solid state as well in solution. The experimental spectra were evaluated using DFT quantum chemical calculations computing the optimized structure, atomic net charges, vibrational frequencies and force constants. The same calculations were done for the molecule in DMSO and aqueous solutions applying the PCM method. The calculated force constants were scaled to the experimentally observed solid state frequencies. The characters of the vibrational modes were determined by their potential energy distributions. Solvent effects on the molecular properties were interpreted. Based on these results vibrational spectra were simulated. Copyright © 2012 Elsevier B.V. All rights reserved.

[Experimental study on spectra of compressed air microwave plasma].

PubMed

Liu, Yong-Xi; Zhang, Gui-Xin; Wang, Qiang; Hou, Ling-Yun

2013-03-01

Using a microwave plasma generator, compressed air microwave plasma was excited under 1 - 5 atm pressures. Under different pressures and different incident microwave power, the emission spectra of compressed air microwave plasma were studied with a spectra measuring system. The results show that continuum is significant at atmospheric pressure and the characteristic will be weakened as the pressure increases. The band spectra intensity will be reduced with the falling of the incident microwave power and the band spectra were still significant. The experimental results are valuable to studying the characteristics of compressed air microwave plasma and the generating conditions of NO active groups.

Theoretical simulation of solar spectra in the middle ultraviolet and visible for atmospheric trace constituent measurements

NASA Technical Reports Server (NTRS)

Goldman, A.

1978-01-01

Two balloon flights reaching float altitudes of approximately 30 and 40 km respectively, were used to obtain scans of the ultraviolet and visible solar spectra. Both flights covered the UV (2800-3500A) at approximately 0.3A resolution and the visible at approximately 0.6A. Numerous scans were obtained during ascent and from float for both flights. All spectral scans obtained at float, from high sun to low sun, were calibrated in wavelength by using several standard solar spectra for line position references. Comparisons of low sun scans and high sun scans show significant atmospheric continuum extinction and have the potential of being used to identify atmospheric lines superimposed on the attenuated solar spectrum. The resolution was mathematically degraded to approximately 5A to better see the broad band atmospheric extinction. This low resolution is also appropriate for the available low resolution absorption coefficients of NO2 and O3, allowing the identification of NO2 and O3 features on the sunset spectra.

Nuclear Neutrino Spectra in Late Stellar Evolution

NASA Astrophysics Data System (ADS)

Misch, G. Wendell; Sun, Yang; Fuller, George

2018-05-01

Neutrinos are the principle carriers of energy in massive stars, beginning from core carbon burning and continuing through core collapse and after the core bounce. In fact, it may be possible to detect neutrinos from nearby pre-supernova stars. Therefore, it is of great interest to understand the neutrino energy spectra from these stars. Leading up to core collapse, beginning around core silicon burning, nuclei become dominant producers of neutrinos, particularly at high neutrino energy, so a systematic study of nuclear neutrino spectra is desirable. We have done such a study, and we present our sd-shell model calculations of nuclear neutrino energy spectra for nuclei in the mass number range A = 21 - 35. Our study includes neutrinos produced by charged lepton capture, charged lepton emission, and neutral current nuclear deexcitation. Previous authors have tabulated the rates of charged current nuclear weak interactions in astrophysical conditions, but the present work expands on this not only by providing neutrino energy spectra, but also by including the heretofore untabulated neutral current de-excitation neutrino pairs.

Spectra of Baroclinic Inertia-Gravity Wave Turbulence

NASA Technical Reports Server (NTRS)

Glazman, Roman E.

1996-01-01

Baroclinic inertia-gravity (IG) waves form a persistent background of thermocline depth and sea surface height oscillations. They also contribute to the kinetic energy of horizontal motions in the subsurface layer. Measured by the ratio of water particle velocity to wave phase speed, the wave nonlinearity may be rather high. Given a continuous supply of energy from external sources, nonlinear wave-wave interactions among IG waves would result in inertial cascades of energy, momentum, and wave action. Based on a recently developed theory of wave turbulence in scale-dependent systems, these cascades are investigated and IG wave spectra are derived for an arbitrary degree of wave nonlinearity. Comparisons with satellite-altimetry-based spectra of surface height variations and with energy spectra of horizontal velocity fluctuations show good agreement. The well-known spectral peak at the inertial frequency is thus explained as a result of the inverse cascade. Finally, we discuss a possibility of inferring the internal Rossby radius of deformation and other dynamical properties of the upper thermocline from the spectra of SSH (sea surface height) variations based on altimeter measurements.

Cosmic ray proton spectra at low rigidities

NASA Technical Reports Server (NTRS)

Seo, E. S.; Ormes, J. F.; Streitmatter, R. E.; Lloyd-Evans, J.; Jones, W. V.

1990-01-01

The cosmic ray proton rigidity spectra have been investigated with data collected in the Low Energy Antiproton (LEAP) balloon flight experiment flown from Prince Albert, Canada in 1987. The LEAP apparatus was designed to measure antiprotons using a superconducting magnet spectrometer with ancillary scintillator, time-of-flight, and liquid Cherenkov detectors. After reaching float altitude the balloon drifted south and west to higher geomagnetic cutoffs. The effect of the changing geomagnetic cutoff on the observed spectra was observed during analysis of the proton data along the balloon trajectory. This is the first measurement of the primary and splash albedo spectra over a wide rigidity range (few hundred MV to about 100 GV) with a single instrument.

Pulsar gamma-rays: Spectra luminosities and efficiencies

NASA Technical Reports Server (NTRS)

Harding, A. K.

1980-01-01

The general characteristics of pulsar gamma ray spectra are presented for a model where the gamma rays are produced by curvature radiation from energetic particles above the polar cap and attenuated by pair production. The shape of the spectrum is found to depend on pulsar period, magnetic field strength, and primary particle energy. By a comparison of numerically calculated spectra with the observed spectra of the Crab and Vela pulsars, it is determined that primary particles must be accelerated to energies of about 3 x 10 to the 7th power mc sq. A genaral formula for pulsar gamma ray luminosity is determined and is found to depend on period and field strength.

AVIRIS spectra of California wetlands

NASA Technical Reports Server (NTRS)

Gross, Michael F.; Ustin, Susan L.; Klemas, Vytautas

1988-01-01

Spectral data gathered by the AVIRIS from wetlands in the Suisun Bay area of California on 13 October 1987 were analyzed. Spectra representing stands of numerous vegetation types (including Sesuvium verrucosum, Scirpus acutus and Scirpus californicus, Xanthium strumarium, Cynadon dactylon, and Distichlis spicata) and soil were isolated. Despite some defects in the data, it was possible to detect vegetation features such as differences in the location of the chlorophyll red absorption maximum. Also, differences in cover type spectra were evident in other spectral regions. It was not possible to determine if the observed features represent noise, variability in canopy architecture, or chemical constituents of leaves.

New approach for determination of the influence of long-range order and selected ring oscillations on IR spectra in zeolites

NASA Astrophysics Data System (ADS)

Mikuła, Andrzej; Król, Magdalena; Mozgawa, Włodzimierz; Koleżyński, Andrzej

2018-04-01

Vibrational spectroscopy can be considered as one of the most important methods used for structural characterization of various porous aluminosilicate materials, including zeolites. On the other hand, vibrational spectra of zeolites are still difficult to interpret, particularly in the pseudolattice region, where bands related to ring oscillations can be observed. Using combination of theoretical and computational approach, a detailed analysis of these regions of spectra is possible; such analysis should be, however, carried out employing models with different level of complexity and simultaneously the same theory level. In this work, an attempt was made to identify ring oscillations in vibrational spectra of selected zeolite structures. A series of ab initio calculations focused on S4R, S6R, and as a novelty, 5-1 isolated clusters, as well as periodic siliceous frameworks built from those building units (ferrierite (FER), mordenite (MOR) and heulandite (HEU) type) have been carried out. Due to the hierarchical structure of zeolite frameworks it can be expected that the total envelope of the zeolite spectra should be with good accuracy a sum of the spectra of structural elements that build each zeolite framework. Based on the results of HF calculations, normal vibrations have been visualized and detailed analysis of pseudolattice range of resulting theoretical spectra have been carried out. Obtained results have been applied for interpretation of experimental spectra of selected zeolites.

Primary Cosmic-Ray Spectra in the Knee Region

NASA Astrophysics Data System (ADS)

Ter-Antonyan, Samvel V.; Biermann, P. L.

2003-07-01

Using EAS inverse approach and KASCADE EAS data the primary energy spectra for different primary nuclei at energies 1015 - 1017 eV are obtained in the framework of multi-comp onent model of primary cosmic ray origin and QGSJET and SIBYLL interaction models. The rigidity-dep endent behavior of spectra is the same for two interaction models. The extrap olation of the obtained primary spectra in a 1017 - 1018 eV energy range displays a presence of the extragalactic component of primary cosmic rays.

Acceleration spectra for subduction zone earthquakes

USGS Publications Warehouse

Boatwright, J.; Choy, G.L.

1989-01-01

We estimate the source spectra of shallow earthquakes from digital recordings of teleseismic P wave groups, that is, P+pP+sP, by making frequency dependent corrections for the attenuation and for the interference of the free surface. The correction for the interference of the free surface assumes that the earthquake radiates energy from a range of depths. We apply this spectral analysis to a set of 12 subduction zone earthquakes which range in size from Ms = 6.2 to 8.1, obtaining corrected P wave acceleration spectra on the frequency band from 0.01 to 2.0 Hz. Seismic moment estimates from surface waves and normal modes are used to extend these P wave spectra to the frequency band from 0.001 to 0.01 Hz. The acceleration spectra of large subduction zone earthquakes, that is, earthquakes whose seismic moments are greater than 1027 dyn cm, exhibit intermediate slopes where u(w)???w5/4 for frequencies from 0.005 to 0.05 Hz. For these earthquakes, spectral shape appears to be a discontinuous function of seismic moment. Using reasonable assumptions for the phase characteristics, we transform the spectral shape observed for large earthquakes into the time domain to fit Ekstrom's (1987) moment rate functions for the Ms=8.1 Michoacan earthquake of September 19, 1985, and the Ms=7.6 Michoacan aftershock of September 21, 1985. -from Authors

A robust automatic phase correction method for signal dense spectra

NASA Astrophysics Data System (ADS)

Bao, Qingjia; Feng, Jiwen; Chen, Li; Chen, Fang; Liu, Zao; Jiang, Bin; Liu, Chaoyang

2013-09-01

A robust automatic phase correction method for Nuclear Magnetic Resonance (NMR) spectra is presented. In this work, a new strategy combining ‘coarse tuning' with ‘fine tuning' is introduced to correct various spectra accurately. In the ‘coarse tuning' procedure, a new robust baseline recognition method is proposed for determining the positions of the tail ends of the peaks, and then the preliminary phased spectra are obtained by minimizing the objective function based on the height difference of these tail ends. After the ‘coarse tuning', the peaks in the preliminary corrected spectra can be categorized into three classes: positive, negative, and distorted. Based on the classification result, a new custom negative penalty function used in the step of ‘fine tuning' is constructed to avoid the negative peak points in the spectra excluded in the negative peaks and distorted peaks. Finally, the fine phased spectra can be obtained by minimizing the custom negative penalty function. This method is proven to be very robust for it is tolerant to low signal-to-noise ratio, large baseline distortion and independent of the starting search points of phasing parameters. The experimental results on both 1D metabonomics spectra with over-crowded peaks and 2D spectra demonstrate the high efficiency of this automatic method.

Proposal and Evaluation of Subordinate Standard Solar Irradiance Spectra: Preprint

DOE Office of Scientific and Technical Information (OSTI.GOV)

Habte, Aron M; Wilbert, Stefan; Jessen, Wilko

This paper introduces a concept for global tilted irradiance (GTI) subordinate standard spectra to supplement the current standard spectra used in solar photovoltaic applications as defined in ASTM G173 and IEC60904. The proposed subordinate standard spectra correspond to atmospheric conditions and tilt angles that depart significantly from the main standard spectrum, and they can be used to more accurately represent various local conditions. For the definition of subordinate standard spectra cases with an elevation 1.5 km above sea level, the question arises whether the air mass should be calculated including a pressure correction or not. This study focuses on themore » impact of air mass used in standard spectra, and it uses data from 29 locations to examine which air mass is most appropriate for GTI and direct normal irradiance (DNI) spectra. Overall, it is found that the pressure-corrected air mass of 1.5 is most appropriate for DNI spectra. For GTI, a non-pressure-corrected air mass of 1.5 was found to be more appropriate.« less

Database for Simulation of Electron Spectra for Surface Analysis (SESSA)Database for Simulation of Electron Spectra for Surface Analysis (SESSA)

National Institute of Standards and Technology Data Gateway

SRD 100 Database for Simulation of Electron Spectra for Surface Analysis (SESSA)Database for Simulation of Electron Spectra for Surface Analysis (SESSA) (PC database for purchase)   This database has been designed to facilitate quantitative interpretation of Auger-electron and X-ray photoelectron spectra and to improve the accuracy of quantitation in routine analysis. The database contains all physical data needed to perform quantitative interpretation of an electron spectrum for a thin-film specimen of given composition. A simulation module provides an estimate of peak intensities as well as the energy and angular distributions of the emitted electron flux.

Analysis of Earthquake Source Spectra in Salton Trough

NASA Astrophysics Data System (ADS)

Chen, X.; Shearer, P. M.

2009-12-01

Previous studies of the source spectra of small earthquakes in southern California show that average Brune-type stress drops vary among different regions, with particularly low stress drops observed in the Salton Trough (Shearer et al., 2006). The Salton Trough marks the southern end of the San Andreas Fault and is prone to earthquake swarms, some of which are driven by aseismic creep events (Lohman and McGuire, 2007). In order to learn the stress state and understand the physical mechanisms of swarms and slow slip events, we analyze the source spectra of earthquakes in this region. We obtain Southern California Seismic Network (SCSN) waveforms for earthquakes from 1977 to 2009 archived at the Southern California Earthquake Center (SCEC) data center, which includes over 17,000 events. After resampling the data to a uniform 100 Hz sample rate, we compute spectra for both signal and noise windows for each seismogram, and select traces with a P-wave signal-to-noise ratio greater than 5 between 5 Hz and 15 Hz. Using selected displacement spectra, we isolate the source spectra from station terms and path effects using an empirical Green’s function approach. From the corrected source spectra, we compute corner frequencies and estimate moments and stress drops. Finally we analyze spatial and temporal variations in stress drop in the Salton Trough and compare them with studies of swarms and creep events to assess the evolution of faulting and stress in the region. References: Lohman, R. B., and J. J. McGuire (2007), Earthquake swarms driven by aseismic creep in the Salton Trough, California, J. Geophys. Res., 112, B04405, doi:10.1029/2006JB004596 Shearer, P. M., G. A. Prieto, and E. Hauksson (2006), Comprehensive analysis of earthquake source spectra in southern California, J. Geophys. Res., 111, B06303, doi:10.1029/2005JB003979.

Obtaining high-resolution velocity spectra using weighted semblance

NASA Astrophysics Data System (ADS)

Ebrahimi, Saleh; Kahoo, Amin Roshandel; Porsani, Milton J.; Kalateh, Ali Nejati

2017-02-01

Velocity analysis employs coherency measurement along a hyperbolic or non-hyperbolic trajectory time window to build velocity spectra. Accuracy and resolution are strictly related to the method of coherency measurements. Semblance, the most common coherence measure, has poor resolution velocity which affects one's ability to distinguish and pick distinct peaks. Increase the resolution of the semblance velocity spectra causes the accuracy of estimated velocity for normal moveout correction and stacking is improved. The low resolution of semblance spectra depends on its low sensitivity to velocity changes. In this paper, we present a new weighted semblance method that ensures high-resolution velocity spectra. To increase the resolution of semblance spectra, we introduce two weighting functions based on the first to second singular values ratio of the time window and the position of the seismic wavelet in the time window to the semblance equation. We test the method on both synthetic and real field data to compare the resolution of weighted and conventional semblance methods. Numerical examples with synthetic and real seismic data indicate that the new proposed weighted semblance method provides higher resolution than conventional semblance and can separate the reflectors which are mixed in the semblance spectrum.

Structure and vibrational spectra of low-energy silicon clusters

NASA Astrophysics Data System (ADS)

Sieck, A.; Porezag, D.; Frauenheim, Th.; Pederson, M. R.; Jackson, K.

1997-12-01

We have identified low-energy structures of silicon clusters with 9 to 14 atoms using a nonorthogonal tight-binding method (TB) based on density-functional theory (DF). We have further investigated the resulting structures with an accurate all-electron first-principles technique. The results for cohesive energies, cluster geometries, and highest occupied to lowest unoccupied molecular orbital (HOMO-LUMO) gaps show an overall good agreement between DF-TB and self-consistent-field (SCF) DF theory. For Si9 and Si14, we have found equilibrium structures, whereas for Si11, Si12, and Si13, we present clusters with energies close to that of the corresponding ground-state structure recently proposed in the literature. The bonding scheme of clusters in this size range is different from the bulk tetrahedral symmetry. The most stable structures, characterized by low energies and large HOMO-LUMO gaps, have similar common subunits. To aid in their experimental identification, we have computed the full vibrational spectra of the structures, along with the Raman activities, IR intensities, and static polarizabilities, using SCF-DF theory within the local-density approximation (LDA). This method has already been successfully applied to the determination of Raman and IR spectra of silicon clusters with 3-8, 10, 13, 20, and 21 atoms.

Consistency relations for sharp features in the primordial spectra

DOE Office of Scientific and Technical Information (OSTI.GOV)

Mooij, Sander; Palma, Gonzalo A.; Panotopoulos, Grigoris

We study the generation of sharp features in the primordial spectra within the framework of effective field theory of inflation, wherein curvature perturbations are the consequence of the dynamics of a single scalar degree of freedom. We identify two sources in the generation of features: rapid variations of the sound speed c{sub s} (at which curvature fluctuations propagate) and rapid variations of the expansion rate H during inflation. With this in mind, we propose a non-trivial relation linking these two quantities that allows us to study the generation of sharp features in realistic scenarios where features are the result ofmore » the simultaneous occurrence of these two sources. This relation depends on a single parameter with a value determined by the particular model (and its numerical input) responsible for the rapidly varying background. As a consequence, we find a one-parameter consistency relation between the shape and size of features in the bispectrum and features in the power spectrum. To substantiate this result, we discuss several examples of models for which this one-parameter relation (between c{sub s} and H) holds, including models in which features in the spectra are both sudden and resonant.« less

[Micro-Raman and fluorescence spectra of several agrochemicals].

PubMed

Xiao, Yi-lin; Zhang, Peng-xiang; Qian, Xiao-fan

2004-05-01

Raman and fluorescence spectra from several agrochemicals were measured, which are sold for the use in vegetables, fruits and grains. Characteristic vibration Raman peaks from some of the agrochemicals were recorded, hence the spectra can be used for their identification. Other marketed agrochemicals demonstrated strong fluorescence under 514.5 nm excitation. It was found that the fluorescence spectra of the agrochemicals are very different. According to these results one can detect the trace amount of agrochemicals left on the surface of fruits, vegetables and grains in situ and conveniently.

Circular dichroism spectra of uridine derivatives: ChiraSac study.

PubMed

Miyahara, Tomoo; Nakatsuji, Hiroshi; Wada, Takehiko

2014-04-24

The experimental circular dichroism (CD) spectra of uridine and NH2-uridine that were different in the intensity and shape were studied in the light of the ChiraSac method. The theoretical CD spectra at several different conformations using the symmetry-adapted-cluster configuration-interaction (SAC-CI) theory largely depended on the conformational angle, but those of the anti-conformers and the Boltzmann average reproduced the experimentally obtained CD spectra of both uridine and NH2-uridine. The differences in the CD spectra between the two uridine derivatives were analyzed by using the angle θ between the electric transition dipole moment (ETDM) and the magnetic transition dipole moment (MTDM).

Soil emissivity and reflectance spectra measurements

DOE Office of Scientific and Technical Information (OSTI.GOV)

Sobrino, Jose A.; Mattar, Cristian; Pardo, Pablo

We present an analysis of the laboratory reflectance and emissivity spectra of 11 soil samples collected on different field campaigns carried out over a diverse suite of test sites in Europe, North Africa, and South America from 2002 to 2008. Hemispherical reflectance spectra were measured from 2.0 to 14 {mu}m with a Fourier transform infrared spectrometer, and x-ray diffraction analysis (XRD) was used to determine the mineralogical phases of the soil samples. Emissivity spectra were obtained from the hemispherical reflectance measurements using Kirchhoff's law and compared with in situ radiance measurements obtained with a CIMEL Electronique CE312-2 thermal radiometer andmore » converted to emissivity using the Advanced Spaceborne Thermal Emission and Reflection Radiometer (ASTER) temperature and emissivity separation algorithm. The CIMEL has five narrow bands at approximately the same positions as the ASTER. Results show a root mean square error typically below 0.015 between laboratory emissivity measurements and emissivity measurements derived from the field radiometer.« less

Atomic Spectra Bibliography Databases at NIST

NASA Astrophysics Data System (ADS)

Kramida, Alexander

2010-03-01

NIST's Atomic Spectroscopy Data Center maintains three online Bibliographic Databases (BD) [http://physics.nist.gov/PhysRefData/ASBib1/index.html]: -- Atomic Energy Levels and Spectra (AEL BD), Atomic Transition Probability (ATP BD), and Atomic Spectral Line Broadening (ALB BD). This year marks new releases of these BDs -- AEL BD v.2.0, ATP BD v.9.0, and ALB DB v.3.0. These releases incorporate significant improvements in the quantity and quality of bibliographic data since the previous versions published first in 2006. The total number of papers in the three DBs grew from 20,000 to 30,000. The data search is now made easier, and the returned content is enriched with direct links to online journal articles and universal Digital Object Identifiers. Statistics show a nearly constant flow of new publications on atomic spectroscopy, about 600 new papers published each year since 1968. New papers are inserted in our BDs every two weeks on average.

Size dependence in tunneling spectra of PbSe quantum-dot arrays.

PubMed

Ou, Y C; Cheng, S F; Jian, W B

2009-07-15

Interdot Coulomb interactions and collective Coulomb blockade were theoretically argued to be a newly important topic, and experimentally identified in semiconductor quantum dots, formed in the gate confined two-dimensional electron gas system. Developments of cluster science and colloidal synthesis accelerated the studies of electron transport in colloidal nanocrystal or quantum-dot solids. To study the interdot coupling, various sizes of two-dimensional arrays of colloidal PbSe quantum dots are self-assembled on flat gold surfaces for scanning tunneling microscopy and scanning tunneling spectroscopy measurements at both room and liquid-nitrogen temperatures. The tip-to-array, array-to-substrate, and interdot capacitances are evaluated and the tunneling spectra of quantum-dot arrays are analyzed by the theory of collective Coulomb blockade. The current-voltage of PbSe quantum-dot arrays conforms properly to a scaling power law function. In this study, the dependence of tunneling spectra on the sizes (numbers of quantum dots) of arrays is reported and the capacitive coupling between quantum dots in the arrays is explored.

Moessbauer spectra of olivine-rich achondrites - Evidence for preterrestrial redox reactions

NASA Technical Reports Server (NTRS)

Burns, R. G.; Martinez, S. L.

1991-01-01

Moessbauer spectral measurements at 4.2 K were made on several ureilites and the two shergottites found in Antarctica, as well as two ureilite falls, three SNC meteorite falls, and two finds in order to distinguish products of preterrestrial redox reactions from phases formed during oxidative weathering on the earth. The spectra indicated that several ureilites contain major proportions of metallic iron, much of which resulted from preterrestrial carbon-induced reduction of ferrous iron in the outermost 10-100 microns of olivine grains in contact with carbonaceous material in the ureilites. The cryptocrystalline nature of these Fe inclusions in olivine renders the metal extremely vulnerable to aerial oxidation, even in ureilites collected as falls. It is inferred that the nanophase ferric oxides or oxyhydroxides identified in Brachina and Lafayette were produced by terrestrial weather of olivines before the meteorites were found. The absence of goethite in two olivine-bearing Antarctic shergottites suggests that the 2 percent ferric iron determined in their Moessbauer spectra also originated from oxidation on Mars.

Identification of nickel-vacancy defects by combining experimental and ab initio simulated photocurrent spectra

NASA Astrophysics Data System (ADS)

Londero, E.; Bourgeois, E.; Nesladek, M.; Gali, A.

2018-06-01

There is a continuous search for solid state spin qubits operating at room temperature with excitation in the infrared communication bandwidth. Recently, we have introduced the photoelectric detection of magnetic resonance (PDMR) to read the electron spin state of nitrogen-vacancy (NV) centers in diamond, a technique which is promising for applications in quantum information technology. By measuring the photoionization spectra on a diamond crystal, we found two ionization thresholds of unknown origin. On the same sample we also observed absorption and photoluminescence signatures that were identified in the literature as Ni-associated defects. We performed ab initio calculations of the photoionization cross section of the nickel split-vacancy complex (NiV) and N-related defects in their relevant charge states and fitted the concentration of these defects to the measured photocurrent spectrum, which led to a surprising match between experimental and calculated spectra. This study enabled us to identify the two unknown ionization thresholds with the two acceptor levels of NiV. Because the excitation of NiV is in the infrared, the photocurrent detected from the paramagnetic NiV color centers is a promising way towards the design of electrically readout qubits.

Differentiation in MALDI-TOF MS and FTIR spectra between two pathovars of Xanthomonas oryzae

NASA Astrophysics Data System (ADS)

Ge, Mengyu; Li, Bin; Wang, Li; Tao, Zhongyun; Mao, Shengfeng; Wang, Yangli; Xie, Guanlin; Sun, Guochang

2014-12-01

Xanthomonas oryzae pv. oryzae (Xoo) and Xanthomonas oryzae pv. oryzicola (Xoc) strains are closely related phenotypically and genetically, which make it difficult to differentiate between the two pathovars based on phenotypic and DNA-based methods. In this study, a fast and accurate method was developed based on the differences in MALDI-TOF MS and FTIR spectra between the two pathovars. MALDI-TOF MS analysis revealed that 9 and 10 peaks are specific to Xoo and Xoc, respectively, which can be used as biomarkers to identify and differentiate the two closely related pathovars. Furthermore, FTIR analysis showed that there is a significant difference in both the band frequencies and absorption intensity of various functional groups between the two pathovars. In particular, the 6 peaks at 3433, 2867, 1273, 1065, 983 and 951 cm-1 were specific to the Xoo strains, while one peak at 1572 cm-1 was specific to the Xoc strains. Overall, this study gives the first attempt to identify and differentiate the two pathovars of X. oryzae based on mass and FTIR spectra, which will be helpful for the early detection and prevention of the two rice diseases caused by both X. oryzae pathovars.

Luminescence spectra of a cholesteric photonic crystal

NASA Astrophysics Data System (ADS)

Dolganov, P. V.

2017-05-01

The transmission and luminescence spectra of a cholesteric photonic crystal doped with an organic dye are measured. The density of photon states is calculated using the material parameters obtained from the comparison of the experimental and theoretical spectra. The shape of the luminescence spectra is modified with respect to the density of photon states owing to the difference in the structure of the normal modes of the photonic crystal near the short-wavelength and long-wavelength edges of the photonic quasi-band gap upon the "pushing" of the photon states from the gap and to the nonvanishing orientation ordering of the luminescent molecules. The luminescence spectrum calculated taking into account the chiral structure of the photonic crystal agrees with the experimental spectrum.

Empirical measurement and model validation of infrared spectra of contaminated surfaces

NASA Astrophysics Data System (ADS)

Archer, Sean; Gartley, Michael; Kerekes, John; Cosofret, Bogdon; Giblin, Jay

2015-05-01

Liquid-contaminated surfaces generally require more sophisticated radiometric modeling to numerically describe surface properties. The Digital Imaging and Remote Sensing Image Generation (DIRSIG) Model utilizes radiative transfer modeling to generate synthetic imagery. Within DIRSIG, a micro-scale surface property model (microDIRSIG) was used to calculate numerical bidirectional reflectance distribution functions (BRDF) of geometric surfaces with applied concentrations of liquid contamination. Simple cases where the liquid contamination was well described by optical constants on optically at surfaces were first analytically evaluated by ray tracing and modeled within microDIRSIG. More complex combinations of surface geometry and contaminant application were then incorporated into the micro-scale model. The computed microDIRSIG BRDF outputs were used to describe surface material properties in the encompassing DIRSIG simulation. These DIRSIG generated outputs were validated with empirical measurements obtained from a Design and Prototypes (D&P) Model 102 FTIR spectrometer. Infrared spectra from the synthetic imagery and the empirical measurements were iteratively compared to identify quantitative spectral similarity between the measured data and modeled outputs. Several spectral angles between the predicted and measured emissivities differed by less than 1 degree. Synthetic radiance spectra produced from the microDIRSIG/DIRSIG combination had a RMS error of 0.21-0.81 watts/(m2-sr-μm) when compared to the D&P measurements. Results from this comparison will facilitate improved methods for identifying spectral features and detecting liquid contamination on a variety of natural surfaces.

Identifying Spectra of Activity and Therapeutic Niches for Ceftazidime-Avibactam and Imipenem-Relebactam against Carbapenem-Resistant Enterobacteriaceae

PubMed Central

Chen, Liang; Samanta, Palash; Shields, Ryan K.; Kreiswirth, Barry N.; Nguyen, M. Hong

2017-01-01

ABSTRACT We determined imipenem, imipenem-relebactam, ceftazidime, and ceftazidime-avibactam MICs against 100 CRE isolates that underwent whole-genome sequencing. Klebsiella pneumoniae carbapenemases (KPCs) were the most common carbapenemases. Forty-six isolates carried extended-spectrum β-lactamases (ESBLs). With the addition of relebactam, imipenem susceptibility increased from 8% to 88%. With the addition of avibactam, ceftazidime susceptibility increased from 0% to 85%. Neither imipenem-relebactam nor ceftazidime-avibactam was active against metallo-β-lactamase (MBL) producers. Ceftazidime-avibactam (but not imipenem-relebactam) was active against OXA-48-like producers, including a strain not harboring any ESBL. Major OmpK36 porin mutations were independently associated with higher imipenem-relebactam MICs (P < 0.0001) and showed a trend toward independent association with higher ceftazidime-avibactam MICs (P = 0.07). The presence of variant KPC-3 was associated with ceftazidime-avibactam resistance (P < 0.0001). In conclusion, imipenem-relebactam and ceftazidime-avibactam had overlapping spectra of activity and niches in which each was superior. Major OmpK36 mutations in KPC-K. pneumoniae may provide a foundation for stepwise emergence of imipenem-relebactam and ceftazidime-avibactam resistance. PMID:28630202

Identifying Spectra of Activity and Therapeutic Niches for Ceftazidime-Avibactam and Imipenem-Relebactam against Carbapenem-Resistant Enterobacteriaceae.

PubMed

Haidar, Ghady; Clancy, Cornelius J; Chen, Liang; Samanta, Palash; Shields, Ryan K; Kreiswirth, Barry N; Nguyen, M Hong

2017-09-01

We determined imipenem, imipenem-relebactam, ceftazidime, and ceftazidime-avibactam MICs against 100 CRE isolates that underwent whole-genome sequencing. Klebsiella pneumoniae carbapenemases (KPCs) were the most common carbapenemases. Forty-six isolates carried extended-spectrum β-lactamases (ESBLs). With the addition of relebactam, imipenem susceptibility increased from 8% to 88%. With the addition of avibactam, ceftazidime susceptibility increased from 0% to 85%. Neither imipenem-relebactam nor ceftazidime-avibactam was active against metallo-β-lactamase (MBL) producers. Ceftazidime-avibactam (but not imipenem-relebactam) was active against OXA-48-like producers, including a strain not harboring any ESBL. Major OmpK36 porin mutations were independently associated with higher imipenem-relebactam MICs ( P < 0.0001) and showed a trend toward independent association with higher ceftazidime-avibactam MICs ( P = 0.07). The presence of variant KPC-3 was associated with ceftazidime-avibactam resistance ( P < 0.0001). In conclusion, imipenem-relebactam and ceftazidime-avibactam had overlapping spectra of activity and niches in which each was superior. Major OmpK36 mutations in KPC- K. pneumoniae may provide a foundation for stepwise emergence of imipenem-relebactam and ceftazidime-avibactam resistance. Copyright © 2017 American Society for Microbiology.

Robust automated mass spectra interpretation and chemical formula calculation using mixed integer linear programming.

PubMed

Baran, Richard; Northen, Trent R

2013-10-15

Untargeted metabolite profiling using liquid chromatography and mass spectrometry coupled via electrospray ionization is a powerful tool for the discovery of novel natural products, metabolic capabilities, and biomarkers. However, the elucidation of the identities of uncharacterized metabolites from spectral features remains challenging. A critical step in the metabolite identification workflow is the assignment of redundant spectral features (adducts, fragments, multimers) and calculation of the underlying chemical formula. Inspection of the data by experts using computational tools solving partial problems (e.g., chemical formula calculation for individual ions) can be performed to disambiguate alternative solutions and provide reliable results. However, manual curation is tedious and not readily scalable or standardized. Here we describe an automated procedure for the robust automated mass spectra interpretation and chemical formula calculation using mixed integer linear programming optimization (RAMSI). Chemical rules among related ions are expressed as linear constraints and both the spectra interpretation and chemical formula calculation are performed in a single optimization step. This approach is unbiased in that it does not require predefined sets of neutral losses and positive and negative polarity spectra can be combined in a single optimization. The procedure was evaluated with 30 experimental mass spectra and was found to effectively identify the protonated or deprotonated molecule ([M + H](+) or [M - H](-)) while being robust to the presence of background ions. RAMSI provides a much-needed standardized tool for interpreting ions for subsequent identification in untargeted metabolomics workflows.

Reconstruction of structural damage based on reflection intensity spectra of fiber Bragg gratings

NASA Astrophysics Data System (ADS)

Huang, Guojun; Wei, Changben; Chen, Shiyuan; Yang, Guowei

2014-12-01

We present an approach for structural damage reconstruction based on the reflection intensity spectra of fiber Bragg gratings (FBGs). Our approach incorporates the finite element method, transfer matrix (T-matrix), and genetic algorithm to solve the inverse photo-elastic problem of damage reconstruction, i.e. to identify the location, size, and shape of a defect. By introducing a parameterized characterization of the damage information, the inverse photo-elastic problem is reduced to an optimization problem, and a relevant computational scheme was developed. The scheme iteratively searches for the solution to the corresponding direct photo-elastic problem until the simulated and measured (or target) reflection intensity spectra of the FBGs near the defect coincide within a prescribed error. Proof-of-concept validations of our approach were performed numerically and experimentally using both holed and cracked plate samples as typical cases of plane-stress problems. The damage identifiability was simulated by changing the deployment of the FBG sensors, including the total number of sensors and their distance to the defect. Both the numerical and experimental results demonstrate that our approach is effective and promising. It provides us with a photo-elastic method for developing a remote, automatic damage-imaging technique that substantially improves damage identification for structural health monitoring.

De novo peptide sequencing using CID and HCD spectra pairs.

PubMed

Yan, Yan; Kusalik, Anthony J; Wu, Fang-Xiang

2016-10-01

In tandem mass spectrometry (MS/MS), there are several different fragmentation techniques possible, including, collision-induced dissociation (CID) higher energy collisional dissociation (HCD), electron-capture dissociation (ECD), and electron transfer dissociation (ETD). When using pairs of spectra for de novo peptide sequencing, the most popular methods are designed for CID (or HCD) and ECD (or ETD) spectra because of the complementarity between them. Less attention has been paid to the use of CID and HCD spectra pairs. In this study, a new de novo peptide sequencing method is proposed for these spectra pairs. This method includes a CID and HCD spectra merging criterion and a parent mass correction step, along with improvements to our previously proposed algorithm for sequencing merged spectra. Three pairs of spectral datasets were used to investigate and compare the performance of the proposed method with other existing methods designed for single spectrum (HCD or CID) sequencing. Experimental results showed that full-length peptide sequencing accuracy was increased significantly by using spectra pairs in the proposed method, with the highest accuracy reaching 81.31%. © 2016 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim.

Rich magneto-absorption spectra of AAB-stacked trilayer graphene.

PubMed

Do, Thi-Nga; Shih, Po-Hsin; Chang, Cheng-Peng; Lin, Chiun-Yan; Lin, Ming-Fa

2016-06-29

A generalized tight-binding model is developed to investigate the feature-rich magneto-optical properties of AAB-stacked trilayer graphene. Three intragroup and six intergroup inter-Landau-level (inter-LL) optical excitations largely enrich magneto-absorption peaks. In general, the former are much higher than the latter, depending on the phases and amplitudes of LL wavefunctions. The absorption spectra exhibit single- or twin-peak structures which are determined by quantum modes, LL energy spectra and Fermion distribution. The splitting LLs, with different localization centers (2/6 and 4/6 positions in a unit cell), can generate very distinct absorption spectra. There exist extra single peaks because of LL anti-crossings. AAB, AAA, ABA, and ABC stackings considerably differ from one another in terms of the inter-LL category, frequency, intensity, and structure of absorption peaks. The main characteristics of LL wavefunctions and energy spectra and the Fermi-Dirac function are responsible for the configuration-enriched magneto-optical spectra.

Experimental and time-dependent density functional theory characterization of the UV-visible spectra of monomeric and μ-oxo dimeric ferriprotoporphyrin IX.

PubMed

Kuter, David; Venter, Gerhard A; Naidoo, Kevin J; Egan, Timothy J

2012-10-01

Speciation of ferriprotoporphyrin IX, Fe(III)PPIX, in aqueous solution is complex. Despite the use of its characteristic spectroscopic features for identification, the theoretical basis of the unique UV-visible absorbance spectrum of μ-[Fe(III)PPIX](2)O has not been explored. To investigate this and to establish a structural and spectroscopic model for Fe(III)PPIX species, density functional theory (DFT) calculations were undertaken for H(2)O-Fe(III)PPIX and μ-[Fe(III)PPIX](2)O. The models agreed with related Fe(III)porphyrin crystal structures and reproduced vibrational spectra well. The UV-visible absorbance spectra of H(2)O-Fe(III)PPIX and μ-[Fe(III)PPIX](2)O were calculated using time-dependent DFT and reproduced major features of the experimental spectra of both. Transitions contributing to calculated excitations have been identified. The features of the electronic spectrum calculated for μ-[Fe(III)PPIX](2)O were attributed to delocalization of electron density between the two porphyrin rings of the dimer, the weaker ligand field of the axial ligand, and antiferromagnetic coupling of the Fe(III) centers. Room temperature magnetic circular dichroism (MCD) spectra have been recorded and are shown to be useful in distinguishing between these two Fe(III)PPIX species. Bands underlying major spectroscopic features were identified through simultaneous deconvolution of UV-visible and MCD spectra. Computed UV-visible spectra were compared to deconvoluted spectra. Interpretation of the prominent bands of H(2)O-Fe(III)PPIX largely conforms to previous literature. Owing to the weak paramagnetism of μ-[Fe(III)PPIX](2)O at room temperature and the larger number of underlying excitations, interpretation of its experimental UV-visible spectrum was necessarily tentative. Nonetheless, comparison with the calculated spectra of antiferromagnetically coupled and paramagnetic forms of the μ-oxo dimer of Fe(III)porphine suggested that the composition of the Soret band involves

Two-photon absorption spectra of carotenoids compounds

NASA Astrophysics Data System (ADS)

Vivas, Marcelo Gonçalves; Silva, Daniel Luiz; Boni, Leonardo de; Zalesny, Robert; Bartkowiak, Wojciech; Mendonca, Cleber Renato

2011-05-01

Carotenoids are biosynthetic organic pigments that constitute an important class of one-dimensional π-conjugated organic molecules with enormous potential for application in biophotonic devices. In this context, we studied the degenerate two-photon absorption (2PA) cross-section spectra of two carotenoid compounds (β-carotene and β-apo-8'-carotenal) employing the conventional and white-light-continuum Z-scan techniques and quantum chemistry calculations. Because carotenoids coexist at room temperature as a mixture of isomers, the 2PA spectra reported here are due to samples containing a distribution of isomers, presenting distinct conjugation length and conformation. We show that these compounds present a defined structure on the 2PA spectra, that peaks at 650 nm with an absorption cross-section of approximately 5000 GM, for both compounds. In addition, we observed a 2PA band at 990 nm for β-apo-8'-carotenal, which was attributed to a overlapping of 11Bu+-like and 21Ag--like states, which are strongly one- and two-photon allowed, respectively. Spectroscopic parameters of the electronic transitions to singlet-excited states, which are directly related to photophysical properties of these compounds, were obtained by fitting the 2PA spectra using the sum-over-states approach. The analysis and interpretations of the 2PA spectra of the investigated carotenoids were supported by theoretical predictions of one- and two-photon transitions carried out using the response functions formalism within the density functional theory framework, using the long-range corrected CAM-B3LYP functional.

Radio synchrotron spectra of star-forming galaxies

NASA Astrophysics Data System (ADS)

Klein, U.; Lisenfeld, U.; Verley, S.

2018-03-01

We investigated the radio continuum spectra of 14 star-forming galaxies by fitting nonthermal (synchrotron) and thermal (free-free) radiation laws. The underlying radio continuum measurements cover a frequency range of 325 MHz to 24.5 GHz (32 GHz in case of M 82). It turns out that most of these synchrotron spectra are not simple power-laws, but are best represented by a low-frequency spectrum with a mean slope αnth = 0.59 ± 0.20 (Sν ∝ ν-α), and by a break or an exponential decline in the frequency range of 1-12 GHz. Simple power-laws or mildly curved synchrotron spectra lead to unrealistically low thermal flux densities, and/or to strong deviations from the expected optically thin free-free spectra with slope αth = 0.10 in the fits. The break or cutoff energies are in the range of 1.5-7 GeV. We briefly discuss the possible origin of such a cutoff or break. If the low-frequency spectra obtained here reflect the injection spectrum of cosmic-ray electrons, they comply with the mean spectral index of Galactic supernova remnants. A comparison of the fitted thermal flux densities with the (foreground-corrected) Hα fluxes yields the extinction, which increases with metallicity. The fraction of thermal emission is higher than believed hitherto, especially at high frequencies, and is highest in the dwarf galaxies of our sample, which we interpret in terms of a lack of containment in these low-mass systems, or a time effect caused by a very young starburst.

Mössbauer Spectra of Clays and Ceramics

NASA Astrophysics Data System (ADS)

Wagner, F. E.; Wagner, U.

2004-06-01

The physical, chemical and mineralogical aspects of the use of Mössbauer spectroscopy in studies of clay-based ceramics are described. Mössbauer spectra of pottery clays fired under oxidising, reducing and changing conditions are explained, and the possibilities of using Mössbauer spectra to derive information on the firing temperatures and the kiln atmosphere during firing in antiquity are discussed and illustrated by examples.

Small-World Network Spectra in Mean-Field Theory

NASA Astrophysics Data System (ADS)

Grabow, Carsten; Grosskinsky, Stefan; Timme, Marc

2012-05-01

Collective dynamics on small-world networks emerge in a broad range of systems with their spectra characterizing fundamental asymptotic features. Here we derive analytic mean-field predictions for the spectra of small-world models that systematically interpolate between regular and random topologies by varying their randomness. These theoretical predictions agree well with the actual spectra (obtained by numerical diagonalization) for undirected and directed networks and from fully regular to strongly random topologies. These results may provide analytical insights to empirically found features of dynamics on small-world networks from various research fields, including biology, physics, engineering, and social science.

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

NASA Technical Reports Server (NTRS)

Kharchenko, Vasili

2005-01-01

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.

Uranus Cloud Layers As Constrained By HST STIS Spectra

NASA Astrophysics Data System (ADS)

Fry, Patrick M.; Sromovsky, L. A.

2007-10-01

Space Telescope Imaging Spectrograph (STIS) observations of Uranus were obtained in 2002. We analyzed observations taken with the slit parallel to Uranus' spin axis and positioned on the central meridian, combining 430L and 750L grating observations to obtain a rectified spectrum spanning the wavelength range of 290 nm to 1050 nm. At the time of these observations the subearth planetocentric latitude was -20.5 degrees, making latitudes of 43 S and 7.6 N latitudes of approximately equal view angle. Comparing wavelengths that probe different depths of the Uranian atmosphere, controlled mainly by Rayleigh and Raman scattering at short wavelengths, and by Methane absorption at longer wavelengths, we are able to estimate the pressure levels at which cloud bands reside in the Uranus atmosphere and identify asymmetries in cloud and haze properties. At 399 nm we find that the southern hemisphere is darker than the northern hemispheres at comparable view angles, providing evidence of stratospheric haze absorption. At 467 nm there is nearly perfect symmetry about the center of the disk, with Rayleigh scattering obscuring views of deeper cloud bands. At 590 nm, which is more deeply penetrating, there appears a strong asymmetry in which the southern hemisphere is brighter than corresponding view angles in the northern hemisphere. Wavelengths of 725 nm and 789 nm imply that the bright band near seen at 45 S at 789 nm but not seen at 725 nm lies between about 1.7 bars and 3-4 bars. Quantitative radiation transfer models of these spectra are currently stymied by calibration issues identified by comparison of central disk spectra with central disk I/F values obtained from WFPC2 bandpass filter images. This research was supported by the Outer Planets Research Program.

BinMag: Widget for comparing stellar observed with theoretical spectra

NASA Astrophysics Data System (ADS)

Kochukhov, O.

2018-05-01

BinMag examines theoretical stellar spectra computed with Synth/SynthMag/Synmast/Synth3/SME spectrum synthesis codes and compare them to observations. An IDL widget program, BinMag applies radial velocity shift and broadening to the theoretical spectra to account for the effects of stellar rotation, radial-tangential macroturbulence, instrumental smearing. The code can also simulate spectra of spectroscopic binary stars by appropriate coaddition of two synthetic spectra. Additionally, BinMag can be used to measure equivalent width, fit line profile shapes with analytical functions, and to automatically determine radial velocity and broadening parameters. BinMag interfaces with the Synth3 (ascl:1212.010) and SME (ascl:1202.013) codes, allowing the user to determine chemical abundances and stellar atmospheric parameters from the observed spectra.

Derivative spectra matching for wetland vegetation identification and classification by hyperspectral image

NASA Astrophysics Data System (ADS)

Wang, Jinnian; Zheng, Lanfen; Tong, Qingxi

1998-08-01

In this paper, we reported some research result in applying hyperspectral remote sensing data in identification and classification of wetland plant species and associations. Hyperspectral data were acquired by Modular Airborne Imaging Spectrometer (MAIS) over Poyang Lake wetland, China. A derivative spectral matching algorithm was used in hyperspectral vegetation analysis. The field measurement spectra were as reference for derivative spectral matching. In the study area, seven wetland plant associations were identified and classified with overall average accuracy is 84.03%.

FAST INVERSION OF SOLAR Ca II SPECTRA

DOE Office of Scientific and Technical Information (OSTI.GOV)

Beck, C.; Choudhary, D. P.; Rezaei, R.

We present a fast (<<1 s per profile) inversion code for solar Ca II lines. The code uses an archive of spectra that are synthesized prior to the inversion under the assumption of local thermodynamic equilibrium (LTE). We show that it can be successfully applied to spectrograph data or more sparsely sampled spectra from two-dimensional spectrometers. From a comparison to a non-LTE inversion of the same set of spectra, we derive a first-order non-LTE correction to the temperature stratifications derived in the LTE approach. The correction factor is close to unity up to log τ ∼ –3 and increases to valuesmore » of 2.5 and 4 at log τ = –6 in the quiet Sun and the umbra, respectively.« less

New approach for determination of the influence of long-range order and selected ring oscillations on IR spectra in zeolites.

PubMed

Mikuła, Andrzej; Król, Magdalena; Mozgawa, Włodzimierz; Koleżyński, Andrzej

2018-04-15

Vibrational spectroscopy can be considered as one of the most important methods used for structural characterization of various porous aluminosilicate materials, including zeolites. On the other hand, vibrational spectra of zeolites are still difficult to interpret, particularly in the pseudolattice region, where bands related to ring oscillations can be observed. Using combination of theoretical and computational approach, a detailed analysis of these regions of spectra is possible; such analysis should be, however, carried out employing models with different level of complexity and simultaneously the same theory level. In this work, an attempt was made to identify ring oscillations in vibrational spectra of selected zeolite structures. A series of ab initio calculations focused on S4R, S6R, and as a novelty, 5-1 isolated clusters, as well as periodic siliceous frameworks built from those building units (ferrierite (FER), mordenite (MOR) and heulandite (HEU) type) have been carried out. Due to the hierarchical structure of zeolite frameworks it can be expected that the total envelope of the zeolite spectra should be with good accuracy a sum of the spectra of structural elements that build each zeolite framework. Based on the results of HF calculations, normal vibrations have been visualized and detailed analysis of pseudolattice range of resulting theoretical spectra have been carried out. Obtained results have been applied for interpretation of experimental spectra of selected zeolites. Copyright © 2018 Elsevier B.V. All rights reserved.

Optical spectra of 73 stripped-envelope core-collapse supernovae

DOE Office of Scientific and Technical Information (OSTI.GOV)

Modjaz, M.; Bianco, F. B.; Liu, Y. Q.

2014-05-01

We present 645 optical spectra of 73 supernovae (SNe) of Types IIb, Ib, Ic, and broad-lined Ic. All of these types are attributed to the core collapse of massive stars, with varying degrees of intact H and He envelopes before explosion. The SNe in our sample have a mean redshift (cz) = 4200 km s{sup –1}. Most of these spectra were gathered at the Harvard-Smithsonian Center for Astrophysics (CfA) between 2004 and 2009. For 53 SNe, these are the first published spectra. The data coverage ranges from mere identification (1-3 spectra) for a few SNe to extensive series of observationsmore » (10-30 spectra) that trace the spectral evolution for others, with an average of 9 spectra per SN. For 44 SNe of the 73 SNe presented here, we have well-determined dates of maximum light to determine the phase of each spectrum. Our sample constitutes the most extensive spectral library of stripped-envelope SNe to date. We provide very early coverage (as early as 30 days before V-band max) for photospheric spectra, as well as late-time nebular coverage when the innermost regions of the SN are visible (as late as 2 yr after explosion, while for SN 1993J, we have data as late as 11.6 yr). This data set has homogeneous observations and reductions that allow us to study the spectroscopic diversity of these classes of stripped SNe and to compare these to SNe-gamma-ray bursts. We undertake these matters in follow-up papers.« less

Detectability of planetary characteristics in disk-averaged spectra. I: The Earth model.

PubMed

Tinetti, Giovanna; Meadows, Victoria S; Crisp, David; Fong, William; Fishbein, Evan; Turnbull, Margaret; Bibring, Jean-Pierre

2006-02-01

Over the next 2 decades, NASA and ESA are planning a series of space-based observatories to detect and characterize extrasolar planets. This first generation of observatories will not be able to spatially resolve the terrestrial planets detected. Instead, these planets will be characterized by disk-averaged spectroscopy. To assess the detectability of planetary characteristics in disk-averaged spectra, we have developed a spatially and spectrally resolved model of the Earth. This model uses atmospheric and surface properties from existing observations and modeling studies as input, and generates spatially resolved high-resolution synthetic spectra using the Spectral Mapping Atmospheric Radiative Transfer model. Synthetic spectra were generated for a variety of conditions, including cloud coverage, illumination fraction, and viewing angle geometry, over a wavelength range extending from the ultraviolet to the farinfrared. Here we describe the model and validate it against disk-averaged visible to infrared observations of the Earth taken by the Mars Global Surveyor Thermal Emission Spectrometer, the ESA Mars Express Omega instrument, and ground-based observations of earthshine reflected from the unilluminated portion of the Moon. The comparison between the data and model indicates that several atmospheric species can be identified in disk-averaged Earth spectra, and potentially detected depending on the wavelength range and resolving power of the instrument. At visible wavelengths (0.4-0.9 microm) O3, H2O, O2, and oxygen dimer [(O2)2] are clearly apparent. In the mid-infrared (5-20 microm) CO2, O3, and H2O are present. CH4, N2O, CO2, O3, and H2O are visible in the near-infrared (1-5 microm). A comprehensive three-dimensional model of the Earth is needed to produce a good fit with the observations.

Characteristics of AVIRIS Band Measurements in Desert Agroecosystems in the Area of Blythe, California. 1; Studies of Cotton Spectra

NASA Technical Reports Server (NTRS)

Hanna, Safwat H. Shakir

2001-01-01

Airborne Visible/Infrared Imaging Spectrometer (AVIRIS) data from Blythe, California, were acquired in June 1997 to study agricultural spectra from different crops and to identify crops in other areas with similar environmental factors and similar spectral properties. The main objectives of this study are: (1) to compare the spectral and radiometric characteristics of AVIRIS data from agriculture crops with ground spectra measured by a FieldSpec ASD spectrometer; (2) to explore the use of AVIRIS spectral images for identifying agricultural crops; (3) to study the spectral expression of environmental factors on selected crops; and (4) to build a spectral library for the crops that were studied. A long-term goal is to extend the spectral library for different vegetation or crops in different stages of growth. To support our study, on July 18 and 19, 2000, we collected spectra using the FieldSpec spectrometer from selected fields with different crops in the Blythe area of California (longitude 114 deg 33.28 W and latitude 33 deg 25.42 N to longitude 1140 44.53 W and latitude 33 deg 39.77 N). These crops were cotton in different stages of growth, varieties of grass pure or mixed, Sudan grass, Bermuda grass, Teff grass, and alfalfa. Some of the fields were treated with different types of irrigation (i.e., wet to dry conditions). Additional parameters were studied such as the soil water content (WC), pH, and organic matter (OM). The results of this study showed that for crops known to be similar, there is a significant correlation between the spectra that were collected by AVIRIS in 1997 and spectra measured by the FieldSpec (registered) spectrometer in 2000. This correlation allowed development of a spectral library to be used in ENVI-IDL analysis software. This library was used successfully to identify different crops. Furthermore, using IDL algorithms of Spectral Angle Mapper classification (SAM), spectral feature fitting (SFF) and spectral binary encoding (SPE

Amplification of anharmonicities in multiphoton vibrational action spectra.

PubMed

Calvo, F; Parneix, P

2012-01-16

The influence of one or several infrared laser pulses on the stability of bare and argon-tagged sodium chloride clusters is investigated theoretically by a combination of computational methods involving explicit molecular dynamics and properly calibrated unimolecular rate theories. The fragmentation spectra obtained by varying the laser frequency in the far-IR range is compared to the linear absorption spectrum resulting from the dipole moment autocorrelation function. Under appropriate laser field parameters, the action spectra are found to resemble the absorption spectra quite accurately in terms of positions, line widths, and even relative intensities. However, the action spectra exhibit residual and systematic redshifts of a few percent, which are partly due to the finite spectral bandwidth but are amplified by the progressive heating by the laser. A quantitative analysis suggests that these anharmonicity effects should generally arise upon multiple photon absorption. Copyright © 2012 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim.

Identifying anthropogenic uranium compounds using soft X-ray near-edge absorption spectroscopy

DOE Office of Scientific and Technical Information (OSTI.GOV)

Ward, Jesse D.; Bowden, Mark; Tom Resch, C.

2017-01-01

Uranium ores mined for industrial use are typically acid-leached to produce yellowcake and then converted into uranium halides for enrichment and purification. These anthropogenic chemical forms of uranium are distinct from their mineral counterparts. The purpose of this study is to use soft X-ray absorption spectroscopy to characterize several common anthropogenic uranium compounds important to the nuclear fuel cycle. Non-destructive chemical analyses of these compounds is important for process and environmental monitoring and X-ray absorption techniques have several advantages in this regard, including element-specificity, chemical sensitivity, and high spectral resolution. Oxygen K-edge spectra were collected for uranyl nitrate, uranyl fluoride,more » and uranyl chloride, and fluorine K-edge spectra were collected for uranyl fluoride and uranium tetrafluoride. Interpretation of the data is aided by comparisons to calculated spectra. These compounds have unique spectral signatures that can be used to identify unknown samples.« less

Problems in abundance determination from UV spectra of hot supergiants

NASA Astrophysics Data System (ADS)

Deković, M. Sarta; Kotnik-Karuza, D.; Jurkić, T.; Dominis Prester, D.

2010-03-01

We present measurements of equivalent widths of the UV, presumably photospheric lines: C III 1247 Å, N III 1748 Å, N III 1752 Å, N IV 1718 Å and He II 1640 Å in high-resolution IUE spectra of 24 galactic OB supergiants. Equivalent widths measured from the observed spectra have been compared with their counterparts in the Tlusty NLTE synthetic spectra. We discuss possibilities of static plan-parallel model to reproduce observed UV spectra of hot massive stars and possible reasons why observations differ from the model so much.

Theoretical vibrational spectra of diformates: Diformate anion

NASA Astrophysics Data System (ADS)

Dobrowolski, Jan Cz.; Jamróz, Michał H.; Kazimirski, Jan K.; Bajdor, Krzysztof; Borowiak, Marek A.; Larsson, Ragnar

1999-05-01

The IR spectrum of the most stable diformate anion was calculated at the MP2/6-311++G(3df, 3pd), RHF/6-311++G **, and B3PW91/6-311++G ** levels. The internal coordinates were defined for the diformate anion and used in potential energy distribution (PED) analysis. The PED analysis of the theoretical spectra form the basis for elucidation of the future matrix isolation IR spectra.

RER SPECTRA OBTAINED WITH A MULTICRYSTAL SPECTROMETER

DOE Office of Scientific and Technical Information (OSTI.GOV)

Austin, W.E.; Champion, W.R.

1959-11-01

Relative gamma spectra were obtained twenty feet from the Hadiation Effects Reactor. The measurements were made using a multicry-stal spectrometer. This design incorporates pair and anticompton spectrometers in combination. Two reactor configurations were used; with shield tanks empty- and water filled. The spectra were obtained before the fuel elements were run at high power. Consequently very little of the fission product spectrum is tntermined. (J.R.D.)

Locally linear embedding: dimension reduction of massive protostellar spectra

NASA Astrophysics Data System (ADS)

Ward, J. L.; Lumsden, S. L.

2016-09-01

We present the results of the application of locally linear embedding (LLE) to reduce the dimensionality of dereddened and continuum subtracted near-infrared spectra using a combination of models and real spectra of massive protostars selected from the Red MSX Source survey data base. A brief comparison is also made with two other dimension reduction techniques; principal component analysis (PCA) and Isomap using the same set of spectra as well as a more advanced form of LLE, Hessian locally linear embedding. We find that whilst LLE certainly has its limitations, it significantly outperforms both PCA and Isomap in classification of spectra based on the presence/absence of emission lines and provides a valuable tool for classification and analysis of large spectral data sets.

Orbital phase dependent IUE spectra of the nova like binary II Arietis

NASA Technical Reports Server (NTRS)

Guinan, E. F.; Sion, E. M.

1981-01-01

Nine low dispersion IUE spectra of the nova like binary TT Ari over its 3h17m orbital period were obtained. Four short wave spectra and five long wave spectra exhibit marked changes in line strength and continuum shape with orbital phase. The short wave spectra show the presence in absorption of C III, Lyman alpha, SiIII, NV, SiIV, CIV, HeII, AlIII, and NIV. The CIV shows a P Cygni profile on two of the spectra. Implications of these spectra for the nature of nova like variables are discussed.

MIR and NIR group spectra of n-alkanes and 1-chloroalkanes.

PubMed

Kwaśniewicz, Michał; Czarnecki, Mirosław A

2015-05-15

Numerous attempts were undertaken to resolve the absorption originating from different parts of alkanes. The separation of the contributions from the terminal and midchain methylene units was observed only in the spectra of solid alkanes at low temperatures. On the other hand, for liquid alkanes this effect was not reported as yet. In this study, ATR-IR, Raman and NIR spectra of eight n-alkanes and seven 1-chloroalkanes in the liquid phase were measured from 1000 to 12,000cm(-1). The spectra were analyzed by using two-dimensional (2D) correlation approach and chemometrics methods. It was shown that in 2D asynchronous contour plots, constructed from the spectra of n-alkanes and 1-chloroalkanes, the methylene band was resolved into two components. These two components were assigned to the terminal and midchain methylene groups. For the first time, the contributions from these two molecular fragments were resolved in the spectra of liquid n-alkanes and 1-chloroalkanes. MCR-ALS resolved these spectra into two components that were assigned to the ethyl and midchain methylene groups. These components represent the group spectra that can be used for assignment, spectral analysis and prediction of unknown spectra. The spectral prediction based on the group spectra provides very good results for n-alkanes, especially in the first and second overtone regions. Copyright © 2015 Elsevier B.V. All rights reserved.

Rotation-vibration interactions in the spectra of polycyclic aromatic hydrocarbons: Quinoline as a test-case species

DOE Office of Scientific and Technical Information (OSTI.GOV)

Pirali, O.; Gruet, S.; Institut des Sciences Moléculaires d’Orsay, UMR8214 CNRS – Université Paris-Sud, Bât. 210, 91405 Orsay cedex

2015-03-14

Polycyclic aromatic hydrocarbons (PAHs) are highly relevant for astrophysics as possible, though controversial, carriers of the unidentified infrared emission bands that are observed in a number of different astronomical objects. In support of radio-astronomical observations, high resolution laboratory spectroscopy has already provided the rotational spectra in the vibrational ground state of several molecules of this type, although the rotational study of their dense infrared (IR) bands has only recently become possible using a limited number of experimental set-ups. To date, all of the rotationally resolved data have concerned unperturbed spectra. We presently report the results of a high resolution studymore » of the three lowest vibrational states of quinoline C{sub 9}H{sub 7}N, an N-bearing naphthalene derivative. While the pure rotational ground state spectrum of quinoline is unperturbed, severe complications appear in the spectra of the ν{sub 45} and ν{sub 44} vibrational modes (located at about 168 cm{sup −1} and 178 cm{sup −1}, respectively). In order to study these effects in detail, we employed three different and complementary experimental techniques: Fourier-transform microwave spectroscopy, millimeter-wave spectroscopy, and Fourier-transform far-infrared spectroscopy with a synchrotron radiation source. Due to the high density of states in the IR spectra of molecules as large as PAHs, perturbations in the rotational spectra of excited states should be ubiquitous. Our study identifies for the first time this effect and provides some insights into an appropriate treatment of such perturbations.« less

INTRIGOSS: A new Library of High Resolution Synthetic Spectra

NASA Astrophysics Data System (ADS)

Franchini, Mariagrazia; Morossi, Carlo; Di Marcancantonio, Paolo; Chavez, Miguel; GES-Builders

2018-01-01

INTRIGOSS (INaf Trieste Grid Of Synthetic Spectra) is a new High Resolution (HiRes) synthetic spectral library designed for studying F, G, and K stars. The library is based on atmosphere models computed with specified individual element abundances via ATLAS12 code. Normalized SPectra (NSP) and surface Flux SPectra (FSP), in the 4800-5400 Å wavelength range, were computed by means of the SPECTRUM code. The synthetic spectra are computed with an atomic and bi-atomic molecular line list including "bona fide" Predicted Lines (PLs) built by tuning loggf to reproduce very high SNR Solar spectrum and the UVES-U580 spectra of five cool giants extracted from the Gaia-ESO survey (GES). The astrophysical gf-values were then assessed by using more than 2000 stars with homogenous and accurate atmosphere parameters and detailed chemical composition from GES. The validity and greater accuracy of INTRIGOSS NSPs and FSPs with respect to other available spectral libraries is discussed. INTRIGOSS will be available on the web and will be a valuable tool for both stellar atmospheric parameters and stellar population studies.

First light with Trident: multi-platform synthetic quasar spectra

NASA Astrophysics Data System (ADS)

Silvia, Devin W.; Hummels, Cameron B.; Smith, Britton

2017-01-01

Observational efforts to better understand the nature of the intergalactic and circumgalactic media have relied heavily on the information encoded in the absorption line systems of quasar spectra. Numerical simulations of large-scale structure and galaxy evolution are well-suited to explore the properties of those same media owing to the relative ease with which one can access physical quantities from complex, three-dimensional data. However, a difficulty arises when one tries to make direct “apple-to-apples” comparisons between observed spectra and simulated data. In an effort to provide a common language capable of linking theory and observation, we announce the release of Trident. Trident is a publicly available software tool that enables the creation of realistic synthetic absorption spectra from virtually all widely-used hydrodynamics simulation codes. Through user-controlled levels of spectral realism, direct comparisons between simulated and observed data become not only possible, but greatly simplified. We present the methods for extracting artificial quasar sightlines and generating spectra as well as early-stage applications of those spectra to intergalactic and circumgalactic absorption line studies.

Linear Regression Links Transcriptomic Data and Cellular Raman Spectra.

PubMed

Kobayashi-Kirschvink, Koseki J; Nakaoka, Hidenori; Oda, Arisa; Kamei, Ken-Ichiro F; Nosho, Kazuki; Fukushima, Hiroko; Kanesaki, Yu; Yajima, Shunsuke; Masaki, Haruhiko; Ohta, Kunihiro; Wakamoto, Yuichi

2018-06-08

Raman microscopy is an imaging technique that has been applied to assess molecular compositions of living cells to characterize cell types and states. However, owing to the diverse molecular species in cells and challenges of assigning peaks to specific molecules, it has not been clear how to interpret cellular Raman spectra. Here, we provide firm evidence that cellular Raman spectra and transcriptomic profiles of Schizosaccharomyces pombe and Escherichia coli can be computationally connected and thus interpreted. We find that the dimensions of high-dimensional Raman spectra and transcriptomes measured by RNA sequencing can be reduced and connected linearly through a shared low-dimensional subspace. Accordingly, we were able to predict global gene expression profiles by applying the calculated transformation matrix to Raman spectra, and vice versa. Highly expressed non-coding RNAs contributed to the Raman-transcriptome linear correspondence more significantly than mRNAs in S. pombe. This demonstration of correspondence between cellular Raman spectra and transcriptomes is a promising step toward establishing spectroscopic live-cell omics studies. Copyright © 2018 Elsevier Inc. All rights reserved.

Uncertainty analysis of wavelet-based feature extraction for isotope identification on NaI gamma-ray spectra

DOE PAGES

Stinnett, Jacob; Sullivan, Clair J.; Xiong, Hao

2017-03-02

Low-resolution isotope identifiers are widely deployed for nuclear security purposes, but these detectors currently demonstrate problems in making correct identifications in many typical usage scenarios. While there are many hardware alternatives and improvements that can be made, performance on existing low resolution isotope identifiers should be able to be improved by developing new identification algorithms. We have developed a wavelet-based peak extraction algorithm and an implementation of a Bayesian classifier for automated peak-based identification. The peak extraction algorithm has been extended to compute uncertainties in the peak area calculations. To build empirical joint probability distributions of the peak areas andmore » uncertainties, a large set of spectra were simulated in MCNP6 and processed with the wavelet-based feature extraction algorithm. Kernel density estimation was then used to create a new component of the likelihood function in the Bayesian classifier. Furthermore, identification performance is demonstrated on a variety of real low-resolution spectra, including Category I quantities of special nuclear material.« less

VizieR Online Data Catalog: 05 through L3 empirical stellar spectra from SDSS (Kesseli+, 2017)

NASA Astrophysics Data System (ADS)

Kesseli, A. Y.; West, A. A.; Veyette, M.; Harrison, B.; Feldman, D.; Bochanski, J. J.

2017-08-01

We present a library of empirical stellar spectra created using spectra from the Sloan Digital Sky Survey's Baryon Oscillation Spectroscopic Survey. The templates cover spectral types O5 through L3, are binned by metallicity from -2.0dex through +1.0dex, and are separated into main-sequence (dwarf) stars and giant stars. With recently developed M dwarf metallicity indicators, we are able to extend the metallicity bins down through the spectral subtype M8, making this the first empirical library with this degree of temperature and metallicity coverage. The wavelength coverage for the templates is from 3650 to 10200Å at a resolution of better than R~2000. Using the templates, we identify trends in color space with metallicity and surface gravity, which will be useful for analyzing large data sets from upcoming missions like the Large Synoptic Survey Telescope. Along with the templates, we are releasing a code for automatically (and/or visually) identifying the spectral type and metallicity of a star. (3 data files).

Comparing Planck and WMAP: Maps, Spectra, and Parameters

NASA Astrophysics Data System (ADS)

Larson, D.; Weiland, J. L.; Hinshaw, G.; Bennett, C. L.

2015-03-01

We examine the consistency of the 9 yr WMAP data and the first-release Planck data. We specifically compare sky maps, power spectra, and the inferred Λ cold dark matter (ΛCDM) cosmological parameters. Residual dipoles are seen in the WMAP and Planck sky map differences, but their amplitudes are consistent within the quoted uncertainties, and they are not large enough to explain the widely noted differences in angular power spectra at higher l. We remove the residual dipoles and use templates to remove residual Galactic foregrounds; after doing so, the residual difference maps exhibit a quadrupole and other large-scale systematic structure. We identify this structure as possibly originating from Planck’s beam sidelobe pick-up, but note that it appears to have insignificant cosmological impact. We develop an extension of the internal linear combination technique to find the minimum-variance difference between the WMAP and Planck sky maps; again we find features that plausibly originate in the Planck data. Lacking access to the Planck time-ordered data we cannot further assess these features. We examine ΛCDM model fits to the angular power spectra and conclude that the ˜2.5% difference in the spectra at multipoles greater than l˜ 100 is significant at the 3-5σ level, depending on how beam uncertainties are handled in the data. We revisit the analysis of WMAP’s beam data to address the power spectrum differences and conclude that previously derived uncertainties are robust and cannot explain the power spectrum differences. In fact, any remaining WMAP errors are most likely to exacerbate the difference. Finally, we examine the consistency of the ΛCDM parameters inferred from each data set taking into account the fact that both experiments observe the same sky, but cover different multipole ranges, apply different sky masks, and have different noise. We find that, while individual parameter values agree within the uncertainties, the six parameters taken

Software for peak finding and elemental composition assignment for glycosaminoglycan tandem mass spectra.

PubMed

Hogan, John D; Klein, Joshua A; Wu, Jiandong; Chopra, Pradeep; Boons, Geert-Jan; Carvalho, Luis; Lin, Cheng; Zaia, Joseph

2018-04-03

Glycosaminoglycans (GAGs) covalently linked to proteoglycans (PGs) are characterized by repeating disaccharide units and variable sulfation patterns along the chain. GAG length and sulfation patterns impact disease etiology, cellular signaling, and structural support for cells. We and others have demonstrated the usefulness of tandem mass spectrometry (MS2) for assigning the structures of GAG saccharides; however, manual interpretation of tandem mass spectra is time-consuming, so computational methods must be employed. In the proteomics domain, the identification of monoisotopic peaks and charge states relies on algorithms that use averagine, or the average building block of the compound class being analyzed. While these methods perform well for protein and peptide spectra, they perform poorly on GAG tandem mass spectra, due to the fact that a single average building block does not characterize the variable sulfation of GAG disaccharide units. In addition, it is necessary to assign product ion isotope patterns in order to interpret the tandem mass spectra of GAG saccharides. To address these problems, we developed GAGfinder, the first tandem mass spectrum peak finding algorithm developed specifically for GAGs. We define peak finding as assigning experimental isotopic peaks directly to a given product ion composition, as opposed to deconvolution or peak picking, which are terms more accurately describing the existing methods previously mentioned. GAGfinder is a targeted, brute force approach to spectrum analysis that utilizes precursor composition information to generate all theoretical fragments. GAGfinder also performs peak isotope composition annotation, which is typically a subsequent step for averagine-based methods. Data are available via ProteomeXchange with identifier PXD009101. Published under license by The American Society for Biochemistry and Molecular Biology, Inc.

The biochemical origins of the surface-enhanced Raman spectra of bacteria: a metabolomics profiling by SERS.

PubMed

Premasiri, W Ranjith; Lee, Jean C; Sauer-Budge, Alexis; Théberge, Roger; Costello, Catherine E; Ziegler, Lawrence D

2016-07-01

The dominant molecular species contributing to the surface-enhanced Raman spectroscopy (SERS) spectra of bacteria excited at 785 nm are the metabolites of purine degradation: adenine, hypoxanthine, xanthine, guanine, uric acid, and adenosine monophosphate. These molecules result from the starvation response of the bacterial cells in pure water washes following enrichment from nutrient-rich environments. Vibrational shifts due to isotopic labeling, bacterial SERS spectral fitting, SERS and mass spectrometry analysis of bacterial supernatant, SERS spectra of defined bacterial mutants, and the enzymatic substrate dependence of SERS spectra are used to identify these molecular components. The absence or presence of different degradation/salvage enzymes in the known purine metabolism pathways of these organisms plays a central role in determining the bacterial specificity of these purine-base SERS signatures. These results provide the biochemical basis for the development of SERS as a rapid bacterial diagnostic and illustrate how SERS can be applied more generally for metabolic profiling as a probe of cellular activity. Graphical Abstract Bacterial typing by metabolites released under stress.

ASERA: A spectrum eye recognition assistant for quasar spectra

NASA Astrophysics Data System (ADS)

Yuan, Hailong; Zhang, Haotong; Zhang, Yanxia; Lei, Yajuan; Dong, Yiqiao; Zhao, Yongheng

2013-11-01

Spectral type recognition is an important and fundamental step of large sky survey projects in the data reduction for further scientific research, like parameter measurement and statistic work. It tends out to be a huge job to manually inspect the low quality spectra produced from the massive spectroscopic survey, where the automatic pipeline may not provide confident type classification results. In order to improve the efficiency and effectiveness of spectral classification, we develop a semi-automated toolkit named ASERA, ASpectrum Eye Recognition Assistant. The main purpose of ASERA is to help the user in quasar spectral recognition and redshift measurement. Furthermore it can also be used to recognize various types of spectra of stars, galaxies and AGNs (Active Galactic Nucleus). It is an interactive software allowing the user to visualize observed spectra, superimpose template spectra from the Sloan Digital Sky Survey (SDSS), and interactively access related spectral line information. It is an efficient and user-friendly toolkit for the accurate classification of spectra observed by LAMOST (the Large Sky Area Multi-object Fiber Spectroscopic Telescope). The toolkit is available in two modes: a Java standalone application and a Java applet. ASERA has a few functions, such as wavelength and flux scale setting, zoom in and out, redshift estimation, spectral line identification, which helps user to improve the spectral classification accuracy especially for low quality spectra and reduce the labor of eyeball check. The function and performance of this tool is displayed through the recognition of several quasar spectra and a late type stellar spectrum from the LAMOST Pilot survey. Its future expansion capabilities are discussed.

Comparative Modelling of the Spectra of Cool Giants

NASA Technical Reports Server (NTRS)

Lebzelter, T.; Heiter, U.; Abia, C.; Eriksson, K.; Ireland, M.; Neilson, H.; Nowotny, W; Maldonado, J; Merle, T.; Peterson, R.;

The mid-infrared transmission spectra of Antarctic ureilites

NASA Technical Reports Server (NTRS)

Sandford, Scott A.

1993-01-01

The mid-IR (4000-450/cm; 2.5-22.2 microns) transmission spectra of seven Antarctic ureilites and 10 Antarctic H-5 ordinary chondrites are presented. The ureilite spectra show a number of absorption bands, the strongest of which is a wide, complex feature centered near 1000/cm (10 microns) due to Si-O stretching vibrations in silicates. The profiles and positions of the substructure in this feature indicate that Mg-rich olivines and pyroxenes are the main silicates responsible. The relative abundances of these two minerals, as inferred from the spectra, show substantial variation from meteorite to meteorite, but generally indicate olivine is the most abundant (olivine:pyroxene = 60:40 to 95:5). Both the predominance of olivine and the variable olivine-to-pyroxene ratio are consistent with the known composition and heterogeneity of ureilites. The H-5 ordinary chondrites spanned a range of weathering classes and were used to provide a means of addressing the extent to which the ureilite spectra may have been altered by weathering processes. It was found that, while weathering of these meteorites produces some weak bands due to the formation of small amounts of carbonates and hydrates, the profile of the main silicate feature has been little affected by Antarctic exposure in the meteorites studied here. The mid-IR ureilite spectra provide an additional means of testing potential asteroidal parent bodies for the ureilites.

Search prefilters to assist in library searching of infrared spectra of automotive clear coats.

PubMed

Lavine, Barry K; Fasasi, Ayuba; Mirjankar, Nikhil; White, Collin; Sandercock, Mark

2015-01-01

Clear coat searches of the infrared (IR) spectral library of the paint data query (PDQ) forensic database often generate an unusable number of hits that span multiple manufacturers, assembly plants, and years. To improve the accuracy of the hit list, pattern recognition methods have been used to develop search prefilters (i.e., principal component models) that differentiate between similar but non-identical IR spectra of clear coats on the basis of manufacturer (e.g., General Motors, Ford, Chrysler) or assembly plant. A two step procedure to develop these search prefilters was employed. First, the discrete wavelet transform was used to decompose each IR spectrum into wavelet coefficients to enhance subtle but significant features in the spectral data. Second, a genetic algorithm for IR spectral pattern recognition was employed to identify wavelet coefficients characteristic of the manufacturer or assembly plant of the vehicle. Even in challenging trials where the paint samples evaluated were all from the same manufacturer (General Motors) within a limited production year range (2000-2006), the respective assembly plant of the vehicle was correctly identified. Search prefilters to identify assembly plants were successfully validated using 10 blind samples provided by the Royal Canadian Mounted Police (RCMP) as part of a study to populate PDQ to current production years, whereas the search prefilter to discriminate among automobile manufacturers was successfully validated using IR spectra obtained directly from the PDQ database. Copyright © 2014 Elsevier B.V. All rights reserved.

Magneto-optical spectra and electron structure of Nd0.5Gd0.5Fe3(BO3)4 single crystal

NASA Astrophysics Data System (ADS)

Malakhovskii, A. V.; Gnatchenko, S. L.; Kachur, I. S.; Piryatinskaya, V. G.; Sukhachev, A. L.; Temerov, V. L.

2016-03-01

Polarized absorption spectra and magnetic circular dichroism (MCD) spectra of Nd0.5Gd0.5Fe3(BO3)4 single crystal were measured in the range of 10000-21000 cm-1 and at temperatures 2-300 K. On the basis of these data, in the paramagnetic state of the crystal, the 4f states of the Nd3+ ion were identified in terms of the irreducible representations and in terms of | J , ±MJ 〉 wave functions of the free atom. The changes of the Landé factor during f-f transitions were found theoretically in the | J , ±MJ 〉 wave functions approximation and were determined experimentally with the help of the measured MCD spectra. In the majority of cases the experimentally found values are close to the theoretically predicted ones.

Influence of site and soil properties on the DRIFT spectra of northern cold-region soils [Influence of site and soil properties on the mid-infrared spectra of northern cold-region soils

DOE PAGES

Matamala, Roser; Calderon, Francisco J.; Jastrow, Julie D.; ...

2017-06-05

Here, we investigated the influence of site characteristics and soil properties on the chemical composition of organic matter in soils collected from a latitudinal transect across Alaska through analysis of diffuse reflectance Fourier transform mid infrared (MidIR) spectra of bulk soils. The study included 119 soil samples collected from 28 sites including tundra, boreal forest, and grassland ecosystems. Organic, mineral, and cryoturbated soil horizons, both seasonally and perennially frozen, from a variety of depths and edaphic conditions were examined. The amount and chemical composition of organic matter as well as site and soil properties exerted a strong influence on themore » MidIR spectra. The spectra were highly sensitive to the extent of organic matter decomposition, enabling the ordination of Oi, Oe and Oa organic horizons. Differences in absorbance intensity for several spectral bands indicated that Oi horizons contained greater abundance of relatively fresh residues, phenolic-OH compounds, aliphatic compounds (waxes, lipids and fats), and carbohydrates. In contrast, Oa horizons had a greater presence of amide groups (possibly from microbial residues), aromatics, C=C bonds, carboxylates and carboxylic acids. Another significant factor differentiating these horizons was the incorporation of clays and silicates into the decomposing organic matter of Oa horizons. Calculated height peak ratios showed a clear trend to greater decomposition among Oi, Oe and Oa. The MidIR spectra were related to many site/soil attributes including land cover type, parent material, and associated factors, such as permafrost presence/absence, soil drainage, horizon depth, bulk density, cation exchange capacity, and pH. Single MidIR spectral bands were identified that might be used in future studies to quickly estimate the organic and inorganic carbon, total nitrogen, and carbon:nitrogen ratios of soils from northern latitudes. Lastly, our results demonstrate that the

Influence of site and soil properties on the DRIFT spectra of northern cold-region soils [Influence of site and soil properties on the mid-infrared spectra of northern cold-region soils

DOE Office of Scientific and Technical Information (OSTI.GOV)

Matamala, Roser; Calderon, Francisco J.; Jastrow, Julie D.

Here, we investigated the influence of site characteristics and soil properties on the chemical composition of organic matter in soils collected from a latitudinal transect across Alaska through analysis of diffuse reflectance Fourier transform mid infrared (MidIR) spectra of bulk soils. The study included 119 soil samples collected from 28 sites including tundra, boreal forest, and grassland ecosystems. Organic, mineral, and cryoturbated soil horizons, both seasonally and perennially frozen, from a variety of depths and edaphic conditions were examined. The amount and chemical composition of organic matter as well as site and soil properties exerted a strong influence on themore » MidIR spectra. The spectra were highly sensitive to the extent of organic matter decomposition, enabling the ordination of Oi, Oe and Oa organic horizons. Differences in absorbance intensity for several spectral bands indicated that Oi horizons contained greater abundance of relatively fresh residues, phenolic-OH compounds, aliphatic compounds (waxes, lipids and fats), and carbohydrates. In contrast, Oa horizons had a greater presence of amide groups (possibly from microbial residues), aromatics, C=C bonds, carboxylates and carboxylic acids. Another significant factor differentiating these horizons was the incorporation of clays and silicates into the decomposing organic matter of Oa horizons. Calculated height peak ratios showed a clear trend to greater decomposition among Oi, Oe and Oa. The MidIR spectra were related to many site/soil attributes including land cover type, parent material, and associated factors, such as permafrost presence/absence, soil drainage, horizon depth, bulk density, cation exchange capacity, and pH. Single MidIR spectral bands were identified that might be used in future studies to quickly estimate the organic and inorganic carbon, total nitrogen, and carbon:nitrogen ratios of soils from northern latitudes. Lastly, our results demonstrate that the

Infrared Measurements of Atmospheric Ethane (C2H6) From Aircraft and Ground-Based Solar Absorption Spectra in the 3000/ cm Region

NASA Technical Reports Server (NTRS)

Coffey, M. T.; Mankin, W. G.; Goldman, A.; Rinsland, C. P.; Harvey, G. A.; Devi, V. Malathy; Stokes, G. M.

1985-01-01

A number or prominent Q-branches or the upsilon(sub 7) band or C2H6 have been identified near 3000/ cm in aircraft and ground-based infrared solar absorption spectra. The aircraft spectra provide the column amount above 12 km at various altitudes. The column amount is strongly correlated with tropopause height and can be described by a constant mixing ratio of 0.46 ppbv in the upper troposphere and a mixing ratio scale height of 3.9 km above the tropopause. The, ground-based spectra yield a column of 9.0 x 10(exp 15) molecules/sq cm above 2.1 km; combining these results implies a tropospheric mixing ratio of approximately 0.63 ppbv.

Infrared measurements of atmospheric ethane (C2H6) from aircraft and ground-based solar absorption spectra in the 3000/cm region

NASA Technical Reports Server (NTRS)

Coffey, M. T.; Mankin, W. G.; Goldman, A.; Rinsland, C. P.; Harvey, G. A.; Devi, V. M.; Stokes, G. M.

1985-01-01

A number of prominent Q-branches of the nu-7 band of C2H6 have been identified near 3000/cm in aircraft and ground-based infrared solar absorption spectra. The aircraft spectra provide the column amount above 12 km at various altitudes. The column amount is strongly correlated with tropopause height and can be described by a constant mixing ratio of 0.46 ppbv in the upper troposphere and a mixing ratio scale height of 3.9 km above the tropopause. The ground-based spectra yield a column of 9.0 x 10 to the 15th molecules/sq cm above 2.1 km; combining these results implies a tropospheric mixing ratio of approximately 0.63 ppbv.

Infrared spectra of complex organic molecules in astronomically relevant ice matrices. I. Acetaldehyde, ethanol, and dimethyl ether

NASA Astrophysics Data System (ADS)

Terwisscha van Scheltinga, J.; Ligterink, N. F. W.; Boogert, A. C. A.; van Dishoeck, E. F.; Linnartz, H.

2018-03-01

Context. The number of identified complex organic molecules (COMs) in inter- and circumstellar gas-phase environments is steadily increasing. Recent laboratory studies show that many such species form on icy dust grains. At present only smaller molecular species have been directly identified in space in the solid state. Accurate spectroscopic laboratory data of frozen COMs, embedded in ice matrices containing ingredients related to their formation scheme, are still largely lacking. Aim. This work provides infrared reference spectra of acetaldehyde (CH3CHO), ethanol (CH3CH2OH), and dimethyl ether (CH3OCH3) recorded in a variety of ice environments and for astronomically relevant temperatures, as needed to guide or interpret astronomical observations, specifically for upcoming James Webb Space Telescope observations. Methods: Fourier transform transmission spectroscopy (500-4000 cm-1/20-2.5 μm, 1.0 cm-1 resolution) was used to investigate solid acetaldehyde, ethanol and dimethyl ether, pure or mixed with water, CO, methanol, or CO:methanol. These species were deposited on a cryogenically cooled infrared transmissive window at 15 K. A heating ramp was applied, during which IR spectra were recorded until all ice constituents were thermally desorbed. Results: We present a large number of reference spectra that can be compared with astronomical data. Accurate band positions and band widths are provided for the studied ice mixtures and temperatures. Special efforts have been put into those bands of each molecule that are best suited for identification. For acetaldehyde the 7.427 and 5.803 μm bands are recommended, for ethanol the 11.36 and 7.240 μm bands are good candidates, and for dimethyl ether bands at 9.141 and 8.011 μm can be used. All spectra are publicly available in the Leiden Database for Ice.

Laser ablation aerosol particle time-of-flight mass spectrometer (LAAPTOF): performance, reference spectra and classification of atmospheric samples

NASA Astrophysics Data System (ADS)

Shen, Xiaoli; Ramisetty, Ramakrishna; Mohr, Claudia; Huang, Wei; Leisner, Thomas; Saathoff, Harald

2018-04-01

The laser ablation aerosol particle time-of-flight mass spectrometer (LAAPTOF, AeroMegt GmbH) is able to identify the chemical composition and mixing state of individual aerosol particles, and thus is a tool for elucidating their impacts on human health, visibility, ecosystem, and climate. The overall detection efficiency (ODE) of the instrument we use was determined to range from ˜ (0.01 ± 0.01) to ˜ (4.23 ± 2.36) % for polystyrene latex (PSL) in the size range of 200 to 2000 nm, ˜ (0.44 ± 0.19) to ˜ (6.57 ± 2.38) % for ammonium nitrate (NH4NO3), and ˜ (0.14 ± 0.02) to ˜ (1.46 ± 0.08) % for sodium chloride (NaCl) particles in the size range of 300 to 1000 nm. Reference mass spectra of 32 different particle types relevant for atmospheric aerosol (e.g. pure compounds NH4NO3, K2SO4, NaCl, oxalic acid, pinic acid, and pinonic acid; internal mixtures of e.g. salts, secondary organic aerosol, and metallic core-organic shell particles; more complex particles such as soot and dust particles) were determined. Our results show that internally mixed aerosol particles can result in spectra with new clusters of ions, rather than simply a combination of the spectra from the single components. An exemplary 1-day ambient data set was analysed by both classical fuzzy clustering and a reference-spectra-based classification method. Resulting identified particle types were generally well correlated. We show how a combination of both methods can greatly improve the interpretation of single-particle data in field measurements.

Atomic Spectra Database (ASD)

National Institute of Standards and Technology Data Gateway

SRD 78 NIST Atomic Spectra Database (ASD) (Web, free access)   This database provides access and search capability for NIST critically evaluated data on atomic energy levels, wavelengths, and transition probabilities that are reasonably up-to-date. The NIST Atomic Spectroscopy Data Center has carried out these critical compilations.

Mapping the Similarities of Spectra: Global and Locally-biased Approaches to SDSS Galaxies

NASA Astrophysics Data System (ADS)

Lawlor, David; Budavári, Tamás; Mahoney, Michael W.

2016-12-01

We present a novel approach to studying the diversity of galaxies. It is based on a novel spectral graph technique, that of locally-biased semi-supervised eigenvectors. Our method introduces new coordinates that summarize an entire spectrum, similar to but going well beyond the widely used Principal Component Analysis (PCA). Unlike PCA, however, this technique does not assume that the Euclidean distance between galaxy spectra is a good global measure of similarity. Instead, we relax that condition to only the most similar spectra, and we show that doing so yields more reliable results for many astronomical questions of interest. The global variant of our approach can identify very finely numerous astronomical phenomena of interest. The locally-biased variants of our basic approach enable us to explore subtle trends around a set of chosen objects. The power of the method is demonstrated in the Sloan Digital Sky Survey Main Galaxy Sample, by illustrating that the derived spectral coordinates carry an unprecedented amount of information.

Principal Components Analysis of Reflectance Spectra Returned by the Mars Exploration Rover Opportunity

NASA Technical Reports Server (NTRS)

Mercer, C. M.; Cohen, Barbara A.

2010-01-01

The Mars Exploration Rover Opportunity has spent over six years exploring the Martian surface near its landing site at Meridiani Planum. Meridiani bedrock observed by the rover is largely characterized by sulfate-rich sandstones and hematite spherules, recording evidence of ancient aqueous environments [1]. The region is a deflationary surface, allowing hematite spherules, fragments of bedrock, and "cobbles" of foreign origin to collect loosely on the surface. These cobbles may be meteorites (e.g., Barberton, Heat Shield Rock, Santa Catarina) [2], or rock fragments of exotic composition derived from adjacent terranes or from the subsurface and delivered to Meridiani Planum as impact ejecta [3]. The cobbles provide a way to better understand Martian meteorites and the lithologic diversity of Meridiani Planum by examining the various rock types located there. In the summer of 2007, a global dust storm on Mars effectively disabled Opportunity's Miniature Thermal Emission Spectrometer (Mini-TES), which served as the Athena Science Team s primary tool for remotely identifying rocks of interest on a tactical timescale for efficient rover planning. While efforts are ongoing to recover use of the Mini-TES, the team is currently limited to identifying rocks of interest by visual inspection of images returned from Opportunity's Panoramic Camera (Pancam). This study builds off of previous efforts to characterize cobbles at Meridiani Planum using a database of reflectance spectra extracted from Pancam 13-Filter (13F) images [3]. We analyzed the variability of rock spectra in this database and identified physical characteristics of Martian rocks that could potentially account for the observed variance. By understanding such trends, we may be able to distinguish between rock types at Meridiani Planum and regain the capability to remotely identify locally unique rocks.

Short communication: Evaluation of MALDI-TOF mass spectrometry and a custom reference spectra expanded database for the identification of bovine-associated coagulase-negative staphylococci.

PubMed

Cameron, M; Perry, J; Middleton, J R; Chaffer, M; Lewis, J; Keefe, G P

2018-01-01

This study evaluated MALDI-TOF mass spectrometry and a custom reference spectra expanded database for the identification of bovine-associated coagulase-negative staphylococci (CNS). A total of 861 CNS isolates were used in the study, covering 21 different CNS species. The majority of the isolates were previously identified by rpoB gene sequencing (n = 804) and the remainder were identified by sequencing of hsp60 (n = 56) and tuf (n = 1). The genotypic identification was considered the gold standard identification. Using a direct transfer protocol and the existing commercial database, MALDI-TOF mass spectrometry showed a typeability of 96.5% (831/861) and an accuracy of 99.2% (824/831). Using a custom reference spectra expanded database, which included an additional 13 in-house created reference spectra, isolates were identified by MALDI-TOF mass spectrometry with 99.2% (854/861) typeability and 99.4% (849/854) accuracy. Overall, MALDI-TOF mass spectrometry using the direct transfer method was shown to be a highly reliable tool for the identification of bovine-associated CNS. Copyright © 2018 American Dairy Science Association. Published by Elsevier Inc. All rights reserved.

Influence of molecular electronic properties on the IR spectra of dimeric hydrogen bond systems: polarized spectra of 2-hydroxybenzothiazole and 2-mercaptobenzothiazole crystals

NASA Astrophysics Data System (ADS)

Flakus, Henryk T.; Miros, Artur; Jones, Peter G.

2002-01-01

We have studied the polarized IR spectra of the hydrogen-bonded molecular crystals of 2-hydroxybenzothiazole (HBT) and 2-mercaptobenzothiazole (MBT). The crystal structure of 2-hydroxybenzothiazole was determined by X-ray diffraction. The polarized spectra of the crystals were measured, in the frequency ranges of the νN-H and νN-D bands, at room temperature, and at 77 K. In both systems an extremely strong H/D isotopic effect in the spectra was observed, involving reduction of the well-developed νN-H band fine structure to a single prominent νN-D line only. The two νN-H bands were also shown to exhibit almost identical properties, band shapes, temperature and dichroic properties included. The spectra were quantitatively reconstituted, along with the strong isotopic effect, when calculated using the 'strong-coupling' theory, assuming the centrosymmetric dimers of HBT or MBT to be the structural units responsible for the crystalline spectral properties. The similarity of the spectra of the two crystalline systems was considered to be a result of longer-distance couplings between the proton vibrations in the dimers, via the aromatic ring electrons. When investigating the 'residual' νN-H band shapes for crystals isotopically diluted by deuterium, we observed some 'self-organization' effects in the spectra, indicating the energetically favored presence of two identical hydrogen isotopes in each hydrogen bond dimer.

The FTS atomic spectrum tool (FAST) for rapid analysis of line spectra

NASA Astrophysics Data System (ADS)

Ruffoni, M. P.

2013-07-01

The FTS Atomic Spectrum Tool (FAST) is an interactive graphical program designed to simplify the analysis of atomic emission line spectra obtained from Fourier transform spectrometers. Calculated, predicted and/or known experimental line parameters are loaded alongside experimentally observed spectral line profiles for easy comparison between new experimental data and existing results. Many such line profiles, which could span numerous spectra, may be viewed simultaneously to help the user detect problems from line blending or self-absorption. Once the user has determined that their experimental line profile fits are good, a key feature of FAST is the ability to calculate atomic branching fractions, transition probabilities, and oscillator strengths-and their uncertainties-which is not provided by existing analysis packages. Program SummaryProgram title: FAST: The FTS Atomic Spectrum Tool Catalogue identifier: AEOW_v1_0 Program summary URL: http://cpc.cs.qub.ac.uk/summaries/AEOW_v1_0.html Program obtainable from: CPC Program Library, Queen's University, Belfast, N. Ireland Licensing provisions: GNU General Public License version 3 No. of lines in distributed program, including test data, etc.: 293058 No. of bytes in distributed program, including test data, etc.: 13809509 Distribution format: tar.gz Programming language: C++. Computer: Intel x86-based systems. Operating system: Linux/Unix/Windows. RAM: 8 MB minimum. About 50-200 MB for a typical analysis. Classification: 2.2, 2.3, 21.2. Nature of problem: Visualisation of atomic line spectra including the comparison of theoretical line parameters with experimental atomic line profiles. Accurate intensity calibration of experimental spectra, and the determination of observed relative line intensities that are needed for calculating atomic branching fractions and oscillator strengths. Solution method: FAST is centred around a graphical interface, where a user may view sets of experimental line profiles and compare

Simulation of RBS spectra with known 3D sample surface roughness

NASA Astrophysics Data System (ADS)

Malinský, Petr; Siegel, Jakub; Hnatowicz, Vladimir; Macková, Anna; Švorčík, Václav

2017-09-01

The Rutherford Backscattering Spectrometry (RBS) is a technique for elemental depth profiling with a nanometer depth resolution. Possible surface roughness of analysed samples can deteriorate the RBS spectra and makes their interpretation more difficult and ambiguous. This work describes the simulation of RBS spectra which takes into account real 3D morphology of the sample surface obtained by AFM method. The RBS spectrum is calculated as a sum of the many particular spectra obtained for randomly chosen particle trajectories over sample 3D landscape. The spectra, simulated for different ion beam incidence angles, are compared to the experimental ones measured with 2.0 MeV 4He+ ions. The main aim of this work is to obtain more definite information on how a particular surface morphology and measuring geometry affects the RBS spectra and derived elemental depth profiles. A reasonable agreement between the measured and simulated spectra was found and the results indicate that the AFM data on the sample surface can be used for the simulation of RBS spectra.

Multiscale climate emulator of multimodal wave spectra: MUSCLE-spectra

NASA Astrophysics Data System (ADS)

Rueda, Ana; Hegermiller, Christie A.; Antolinez, Jose A. A.; Camus, Paula; Vitousek, Sean; Ruggiero, Peter; Barnard, Patrick L.; Erikson, Li H.; Tomás, Antonio; Mendez, Fernando J.

2017-02-01

Characterization of multimodal directional wave spectra is important for many offshore and coastal applications, such as marine forecasting, coastal hazard assessment, and design of offshore wave energy farms and coastal structures. However, the multivariate and multiscale nature of wave climate variability makes this complex problem tractable using computationally expensive numerical models. So far, the skill of statistical-downscaling model-based parametric (unimodal) wave conditions is limited in large ocean basins such as the Pacific. The recent availability of long-term directional spectral data from buoys and wave hindcast models allows for development of stochastic models that include multimodal sea-state parameters. This work introduces a statistical downscaling framework based on weather types to predict multimodal wave spectra (e.g., significant wave height, mean wave period, and mean wave direction from different storm systems, including sea and swells) from large-scale atmospheric pressure fields. For each weather type, variables of interest are modeled using the categorical distribution for the sea-state type, the Generalized Extreme Value (GEV) distribution for wave height and wave period, a multivariate Gaussian copula for the interdependence between variables, and a Markov chain model for the chronology of daily weather types. We apply the model to the southern California coast, where local seas and swells from both the Northern and Southern Hemispheres contribute to the multimodal wave spectrum. This work allows attribution of particular extreme multimodal wave events to specific atmospheric conditions, expanding knowledge of time-dependent, climate-driven offshore and coastal sea-state conditions that have a significant influence on local nearshore processes, coastal morphology, and flood hazards.

Multiscale Climate Emulator of Multimodal Wave Spectra: MUSCLE-spectra

NASA Astrophysics Data System (ADS)

Rueda, A.; Hegermiller, C.; Alvarez Antolinez, J. A.; Camus, P.; Vitousek, S.; Ruggiero, P.; Barnard, P.; Erikson, L. H.; Tomas, A.; Mendez, F. J.

2016-12-01

Characterization of multimodal directional wave spectra is important for many offshore and coastal applications, such as marine forecasting, coastal hazard assessment, and design of offshore wave energy farms and coastal structures. However, the multivariate and multiscale nature of wave climate variability makes this problem complex yet tractable using computationally-expensive numerical models. So far, the skill of statistical-downscaling models based parametric (unimodal) wave conditions is limited in large ocean basins such as the Pacific. The recent availability of long-term directional spectral data from buoys and wave hindcast models allows for development of stochastic models that include multimodal sea-state parameters. This work introduces a statistical-downscaling framework based on weather types to predict multimodal wave spectra (e.g., significant wave height, mean wave period, and mean wave direction from different storm systems, including sea and swells) from large-scale atmospheric pressure fields. For each weather type, variables of interest are modeled using the categorical distribution for the sea-state type, the Generalized Extreme Value (GEV) distribution for wave height and wave period, a multivariate Gaussian copula for the interdependence between variables, and a Markov chain model for the chronology of daily weather types. We apply the model to the Southern California coast, where local seas and swells from both the Northern and Southern Hemispheres contribute to the multimodal wave spectrum. This work allows attribution of particular extreme multimodal wave events to specific atmospheric conditions, expanding knowledge of time-dependent, climate-driven offshore and coastal sea-state conditions that have a significant influence on local nearshore processes, coastal morphology, and flood hazards.

Composition and structure of fresh ammonia clouds on Jupiter based on quantitative analysis of Galileo/NIMS and New Horizons/LEISA spectra

NASA Astrophysics Data System (ADS)

Sromovsky, L. A.; Fry, P. M.

2018-06-01

Ammonia gas has long been assumed to be the main source of condensables for the upper cloud layer on Jupiter, but distinctive spectral features associated with ammonia have been seen only rarely. Since both ammonia and NH4SH absorb in the 3 μm region, and widespread absorption in the 3 μm region was present (Sromovsky and Fry, 2010), identification of the 2 μm absorption feature of NH3 provided an opportunity to clearly establish its presence in Jovian clouds. Baines et al. (2002) succeeded in finding in Near Infrared Mapping Spectrometer (NIMS) observations one feature that had both 2 μm and 3 μm absorption, and many which were known to have absorption at 2.73 μm. They named these Spectrally Identifiable Ammonia Clouds (SIACs). They also argued that these were fresh ammonia clouds that would eventually succumb to some process that would obscure their absorption features. Detection of many more of the 2 μm features was later achieved by New Horizon's Linear Etalon Imaging Spectral Array (LEISA) instrument, which provided both the spatial and spectral resolution needed to identify these features. Here we report on the first quantitative modeling that uses NIMS spectra over a broad (1-5.2 μm) spectral range and LEISA spectra over a much narrower (1.25-2.5 μm) spectral range to constrain the cloud structure and composition of these rare cloud features and compare them to background clouds. We find that the absorption signature at 2 μm, which is well characterized in LEISA spectra, is relatively subtle and easily matched by model clouds containing spherical particles of ammonia ice with radii of 2-4 μm. The NIMS spectra, which cover both reflected sunlight as well as thermal emission regions are more difficult to model with cloud materials plausibly present in Jupiter's atmosphere. The best signal/noise spectra obtained from NIMS provide a relatively sparse sampling of the spectrum, which does not establish the detailed shape of the 3 μm absorption region

Better Spectrometers, Beautiful Spectra and Confusion for All

NASA Technical Reports Server (NTRS)

Pearson, J. C.; Brauer, C. S.; Drouin, B. J.; Yu, S.

2009-01-01

The confluence of enormous improvements in submillimeter receivers and the development of powerful large scale observatories is about to force astrophysics and the sciences that support it to develop novel approaches for interpretation of data. The historical method of observing one or two lines and carefully analyzing them in the context of a simple model is now only applicable for distant objects where only a few lines are strong enough to be observable. Modern observatories collect many GHz of high signal-to-noise spectra in a single observation and in many cases, at sufficiently high spatial resolution to start resolving chemically distinct regions. The observatories planned for the near future and the inevitable upgrades of existing facilities will make large spectral data sets the rule rather than the exception in many areas of molecular astrophysics. The methodology and organization required to fully extract the available information and interpret these beautiful spectra represents a challenge to submillimeter astrophysics similar in magnitude to the last few decades of effort in improving receivers. The quality and abundance of spectra effectively prevents line-by-line analysis from being a time efficient proposition, however, global analysis of complex spectra is a science in its infancy. Spectroscopy at several other wavelengths have developed a number of techniques to analyze complex spectra, which can provide a great deal of guidance to the molecular astrophysics community on how to attack the complex spectrum problem. Ultimately, the challenge is one of organization, similar to building observatories, requiring teams of specialists combining their knowledge of dynamical, structural, chemical and radiative models with detailed knowledge in molecular physics and gas and grain surface chemistry to extract and exploit the enormous information content of complex spectra. This paper presents a spectroscopists view of the necessary elements in a tool for

Non-linear power spectra in the synchronous gauge

DOE Office of Scientific and Technical Information (OSTI.GOV)

Hwang, Jai-chan; Noh, Hyerim; Jeong, Donghui

2015-05-01

We study the non-linear corrections to the matter and velocity power spectra in the synchronous gauge (SG). For the leading correction to the non-linear power spectra, we consider the perturbations up to third order in a zero-pressure fluid in a flat cosmological background. Although the equations in the SG happen to coincide with those in the comoving gauge (CG) to linear order, they differ from second order. In particular, the second order hydrodynamic equations in the SG are apparently in the Lagrangian form, whereas those in the CG are in the Eulerian form. The non-linear power spectra naively presented inmore » the original SG show rather pathological behavior quite different from the result of the Newtonian theory even on sub-horizon scales. We show that the pathology in the nonlinear power spectra is due to the absence of the convective terms in, thus the Lagrangian nature of, the SG. We show that there are many different ways of introducing the corrective convective terms in the SG equations. However, the convective terms (Eulerian modification) can be introduced only through gauge transformations to other gauges which should be the same as the CG to the second order. In our previous works we have shown that the density and velocity perturbation equations in the CG exactly coincide with the Newtonian equations to the second order, and the pure general relativistic correction terms starting to appear from the third order are substantially suppressed compared with the relativistic/Newtonian terms in the power spectra. As a result, we conclude that the SG per se is an inappropriate coordinate choice in handling the non-linear matter and velocity power spectra of the large-scale structure where observations meet with theories.« less

Mineralogy of SNC Meteorite EET79001 by Simultaneous Fitting of Moessbauer Backscatter Spectra

NASA Technical Reports Server (NTRS)

Morris, Richard V.; Agresti, D. G.

2010-01-01

We have acquired M ssbauer spectra for SNC meteorite EET79001 with a MIMOS II backscatter M ssbauer spectrometer [1] similar to those now operating on Mars as part of the Mars Exploration Rover (MER) missions. We are working to compare the Fe mineralogical composition of martian meteorites with in-situ measurements on Mars. Our samples were hand picked from the >1 mm size fraction of saw fines on the basis of lithology, color, and grain size (Table 1). The chips were individually analyzed at approx.300K by placing them on a piece of plastic that was in turn supported by the contact ring of the instrument (oriented vertically). Tungsten foil was used to mask certain areas from analysis. As shown in Figure 1, a variety of spectra was obtained, each resulting from different relative contributions of the Fe-bearing minerals present in the sample. Because the nine samples are reasonably mixtures of the same Fe-bearing phases in variable proportions, the nine spectra were fit simultaneously (simfit) with a common model, adjusting parameters to a single minimum chi-squared convergence criterion [2]. The starting point for the fitting model and values of hyperfine parameters was the work of Solberg and Burns [3], who identified olivine, pyroxene, and ferrous glass as major, and ilmenite and a ferric phase as minor (<5%), Fe-bearing phases in EET79001.

Far infrared spectra of solid state aliphatic amino acids in different protonation states

NASA Astrophysics Data System (ADS)

Trivella, Aurélien; Gaillard, Thomas; Stote, Roland H.; Hellwig, Petra

2010-03-01

Far infrared spectra of zwitterionic, cationic, and anionic forms of aliphatic amino acids in solid state have been studied experimentally. Measurements were done on glycine, L-alanine, L-valine, L-leucine, and L-isoleucine powder samples and film samples obtained from dried solutions prepared at pH ranging from 1 to 13. Solid state density functional theory calculations were also performed, and detailed potential energy distributions were obtained from normal mode results. A good correspondence between experimental and simulated spectra was achieved and this allowed us to propose an almost complete band assignment for the far infrared spectra of zwitterionic forms. In the 700-50 cm-1 range, three regions were identified, each corresponding to a characteristic set of normal modes. A first region between 700 and 450 cm-1 mainly contained the carboxylate bending, rocking, and wagging modes as well as the ammonium torsional mode. The 450-250 cm-1 region was representative of backbone and sidechain skeletal bending modes. At last, the low wavenumber zone, below 250 cm-1, was characteristic of carboxylate and skeletal torsional modes and of lattice modes. Assignments are also proposed for glycine cationic and anionic forms, but could not be obtained for all aliphatic amino acids due to the lack of structural data. This work is intended to provide fundamental information for the understanding of peptides vibrational properties.

Modeling of aircraft exhaust emissions and infrared spectra for remote measurement of nitrogen oxides

NASA Astrophysics Data System (ADS)

Beier, K.; Schreier, F.

1994-10-01

Infrared (IR) molecular spectroscopy is proposed to perform remote measurements of NOx concentrations in the exhaust plume and wake of aircraft. The computer model NIRATAM is applied to simulate the physical and chemical properties of the exhaust plume and to generate low resolution IR spectra and synthetical thermal images of the aircraft in its natural surroundings. High-resolution IR spectra of the plume, including atmospheric absorption and emission, are simulated using the molecular line-by-line radiation model FASCODE2. Simulated IR spectra of a Boeing 747-400 at cruising altitude for different axial and radial positions in the jet region of the exhaust plume are presented. A number of spectral lines of NO can be identified that can be discriminated from lines of other exhaust gases and the natural atmospheric background in the region around 5.2 µm. These lines can be used to determine NO concentration profiles in the plume. The possibility of measuring nitrogen dioxide NO2 is also discussed briefly, although measurements turn out to be substantially less likely than those of NO. This feasibility study compiles fundamental data for the optical and radiometric design of an airborne Fourier transform spectrometer and the preparation of in-flight measurements for monitoring of aircraft pollutants

SpS1-The Spitzer atlas of stellar spectra

NASA Astrophysics Data System (ADS)

Ardila, David R.; Makowiecki, W.; van Dyk, S.; Song, I.; Stauffer, J.; Rho, J.; Fajardo-Acosta, S.; Hoard, D. W.; Wachter, S.

2010-11-01

We present Spitzer Space Telescope spectra of 147 stars (R~64 - 128, λλ = 5 - 35 μm, S/N~100) covering most spectral and luminosity classes within the HR diagram. The spectra are available from the NASA/IPAC Infrared Science Archive (IRSA) and from the first author's webpage (http://web.ipac.caltech.edu/staff/ardila/Atlas/). The Atlas contains spectra of ‘typical’ stars, which may serve to refine galactic synthesis models, study stellar atmospheres, and establish a legacy for future IR missions, such as JWST.

Investigation on tip enhanced Raman spectra of graphene

NASA Astrophysics Data System (ADS)

Li, Xinjuan; Liu, Yanqi; Zeng, Zhuo; Wang, Peijie; Fang, Yan; Zhang, Lisheng

2018-02-01

Tip-enhanced Raman scattering (TERS) is a promising analytical approach for some two-dimensional materials and offers the possibility to correlate imaging and chemical data. Tip-enhanced Raman spectra of graphene are discussed in some details, including substrate, gap between tip-apex and sample surface as well as Ag-nanowire. The TERS spectra give special emphasis to the possibility of TERS tip to induce a large number of defects only while got the tip attached to sample surface. Then the dependence of the TERS spectra of graphene and gap between the probe tip and sample surface was studied, and distribution features of electromagnetic (EM) field around tip were also simulated by finite-difference time-domain (FDTD). The Raman signal enhancement of graphene was further discussed with respect to experimental data. Furthermore, the Ag-nanowire as a nano-antenna could significantly enhance the weak Raman signal of D-band of monolayer graphene is shown, and the TERS spectra of graphene with regard to different regions of Ag-nanowires (endpoints, body) were obtained toward investigating into the distribution of electromagnetic field.

Critically evaluated/distributed database of IRAS LRS spectra

NASA Technical Reports Server (NTRS)

Stencel, R. E.

1993-01-01

Accomplishments under this grant effort include: successful scientific utilization of the IRAS Low Resolution Spectrometer (LRS) database of over 150,000 scans of 7-23 micron spectra for over 50,000 celestial sources; publication in refereed journal of an additional 486 critically evaluated spectra of sources brighter than 20 Jy, completing the LRS ATLAS (Olnon and Raimond 1986 A&A) uniformly to that level, and production of an additional 1,830 critically evaluated spectra of sources brighter than 10 Jy; creation and maintenance of on-line, remotely accessible LRS spectra of over 7500 sources; cooperation with Astrophysics Data System personnel for transitioning this LRS database to the ADS access system after funding for this project expires; and publication of research highlights, which include a systematic variation of the shapes of LRS silicate features among stars of differing IRAS broad-band colors, maser characteristics and light curve asymmetries, all correlated with the chemical and physical development and processing of solid phase materials, and preliminary evidence for silicate profile variations in individual stars as a function of visual light curve phase.

Comparing Ultraviolet Spectra against Calculations: Year 2 Results

NASA Technical Reports Server (NTRS)

Peterson, Ruth C.

2004-01-01

The five-year goal of this effort is to calculate high fidelity mid-W spectra for individual stars and stellar systems for a wide range of ages, abundances, and abundance ratios. In this second year, the comparison of our calculations against observed high-resolution mid- W spectra was extended to stars as metal-rich as the Sun, and to hotter and cooler stars, further improving the list of atomic line parameters used in the calculations. We also published the application of our calculations based on the earlier list of line parameters to the observed mid-UV and optical spectra of a mildly metal-poor globular cluster in the nearby Andromeda galaxy, Messier 3 1.

Investigating the Near-Infrared Properties of Planetary Nebulae II. Medium Resolution Spectra. 2; Medium Resolution Spectra

NASA Technical Reports Server (NTRS)

Hora, Joseph L.; Latter, William B.; Deutsch, Lynne K.

1998-01-01

We present medium-resolution (R approximately 700) near-infrared (lambda = 1 - 2.5 micrometers) spectra of a sample of planetary nebulae (PNe). A narrow slit was used which sampled discrete locations within the nebulae; observations were obtained at one or more positions in the 41 objects included in the survey. The PN spectra fall into one of four general categories: H1 emission line-dominated PNe, H1 and H2 emission line PNe, H2 emission line-dominated PNe, and continuum-dominated PNe. These categories correlate with morphological type, with the elliptical PNe falling into the first group, and the bipolar PNe primarily in the H2 and continuum emission groups. The categories also correlate with C/O ratio, with the O-rich objects falling into the first group and the C-rich objects in the groups. Other spectral features were observed in all catagories, such as continuum emission from the central star, and warm dust continuum emission towards the long wavelength end of the spectra. H2 was detected in four PNe in this survey for the first time. An analysis was performed using the H2 line ratios in all of the PN spectra in the survey where a sufficient number of lines were observed to determine the ortho-to-para ratio and the rotational and vibrational excitation temperatures of the H-2 in those objects. One unexpected result from this analysis is that the H-2 is excited by absorption of ultraviolet photons in most of the PNe, although there are several PNe in which collisional excitation plays an important role. The correlation between bipolar morphology and H2 emission has been strengthened with the new detections of H2 in this survey.

Iron alteration minerals in the visible and near-infrared spectra of low-albedo asteroids

NASA Technical Reports Server (NTRS)

Vilas, Faith; Jarvis, Kandy S.; Gaffey, Michael J.

1994-01-01

Absorption features centered near 0.60-0.65 and 0.80-0.90 micrometers have been identified in the spectra of five low-albedo main-belt and outer-belt asteroids. These absorption features are attributed respectively to the (6)A(sub 1) goes to (4)T(sub 2)(G) and (6)A(sub 1) goes to (4)T(sub 1)(G) charge transfer transitions in minerals such as goethite, hematite, and jarosite that are products of the aqueous alteration of anhydrous silicates. A shoulder near 0.63 micrometers has also been identified in the absorption feature centered near 0.7 micrometers attributed to oxidized iron in phyllosilicates found predominantly in C- and G-class asteroids reflectance spectra. The coexistence of iron oxides with phyllosilicates in asteroids believed to have undergone aqueous alteration would be expected based upon analogy with terrestrial aqueous alteration and the observed mineralogy of carbonaceous chondrites. The number of low-albedo asteroids having only iron alteration absorption features compared to the number of low-albedo asteroids having spectral characteristics indicative of phyllosilicates is small. Either the conditions under which these asteroids formed are rare, or the iron alteration minerals could be formed in the interiors of objects where phyllosilicates dominate the surface mineralogy.

Quantitative analysis of NMR spectra with chemometrics

NASA Astrophysics Data System (ADS)

Winning, H.; Larsen, F. H.; Bro, R.; Engelsen, S. B.

2008-01-01

The number of applications of chemometrics to series of NMR spectra is rapidly increasing due to an emerging interest for quantitative NMR spectroscopy e.g. in the pharmaceutical and food industries. This paper gives an analysis of advantages and limitations of applying the two most common chemometric procedures, Principal Component Analysis (PCA) and Multivariate Curve Resolution (MCR), to a designed set of 231 simple alcohol mixture (propanol, butanol and pentanol) 1H 400 MHz spectra. The study clearly demonstrates that the major advantage of chemometrics is the visualisation of larger data structures which adds a new exploratory dimension to NMR research. While robustness and powerful data visualisation and exploration are the main qualities of the PCA method, the study demonstrates that the bilinear MCR method is an even more powerful method for resolving pure component NMR spectra from mixtures when certain conditions are met.

Study on Mössbauer spectra of hemoglobin in thalassemia

NASA Astrophysics Data System (ADS)

Xuanhui, Guo; Nanming, Zhao; Xiufang, Zhang; Naifei, Gao; Youwen, Huang; Rongxin, Wang

1988-02-01

The57Fe Mössbauer spectra of erythrocytes in normal subjects and nine patients of different thalassemias were studied. Together with clinical analysis, the correlation between the components in the spectra and different types of anemias was discussed.

Similarity spectra analysis of high-performance jet aircraft noise.

PubMed

Neilsen, Tracianne B; Gee, Kent L; Wall, Alan T; James, Michael M

2013-04-01

Noise measured in the vicinity of an F-22A Raptor has been compared to similarity spectra found previously to represent mixing noise from large-scale and fine-scale turbulent structures in laboratory-scale jet plumes. Comparisons have been made for three engine conditions using ground-based sideline microphones, which covered a large angular aperture. Even though the nozzle geometry is complex and the jet is nonideally expanded, the similarity spectra do agree with large portions of the measured spectra. Toward the sideline, the fine-scale similarity spectrum is used, while the large-scale similarity spectrum provides a good fit to the area of maximum radiation. Combinations of the two similarity spectra are shown to match the data in between those regions. Surprisingly, a combination of the two is also shown to match the data at the farthest aft angle. However, at high frequencies the degree of congruity between the similarity and the measured spectra changes with engine condition and angle. At the higher engine conditions, there is a systematically shallower measured high-frequency slope, with the largest discrepancy occurring in the regions of maximum radiation.

Simulation of femtosecond two-dimensional electronic spectra of conical intersections

DOE Office of Scientific and Technical Information (OSTI.GOV)

Krčmář, Jindřich; Gelin, Maxim F.; Domcke, Wolfgang

2015-08-21

We have simulated femtosecond two-dimensional (2D) electronic spectra for an excited-state conical intersection using the wave-function version of the equation-of-motion phase-matching approach. We show that 2D spectra at fixed values of the waiting time provide information on the structure of the vibronic eigenstates of the conical intersection, while the evolution of the spectra with the waiting time reveals predominantly ground-state wave-packet dynamics. The results show that 2D spectra of conical intersection systems differ significantly from those obtained for chromophores with well separated excited-state potential-energy surfaces. The spectral signatures which can be attributed to conical intersections are discussed.

The diversity of soft X-ray spectra in quasars

NASA Technical Reports Server (NTRS)

Elvis, M.; Wilkes, B. J.; Tananbaum, H.

1985-01-01

Soft X-ray spectra for three quasars obtained with the Einstein Imaging Proportional Counter covering the 0.1-4.0 keV band are reported. Power-law fits to these spectra have best-fit energy indices of 1.2 +0.6 or -0.2, for the quasar NAB 0205 + 024, 0.6 +0.3 or -0.2 for the quasar B2 1028 + 313, and 2.2 + or -0.4 for the quasar PG 1211 + 143. None of the quasars shows any evidence for a column density of cold matter in excess of the galactic values. The derived spectra demonstrate that there is no single universal power law slope for quasar X-ray spectra. The implications of these results for the X-ray background, X-ray continuum emission mechanisms, and the production of the optical/UV emission lines are briefly discussed.

Authentic early experience in Medical Education: a socio-cultural analysis identifying important variables in learning interactions within workplaces.

PubMed

Yardley, Sarah; Brosnan, Caragh; Richardson, Jane; Hays, Richard

2013-12-01

This paper addresses the question 'what are the variables influencing social interactions and learning during Authentic Early Experience (AEE)?' AEE is a complex educational intervention for new medical students. Following critique of the existing literature, multiple qualitative methods were used to create a study framework conceptually orientated to a socio-cultural perspective. Study participants were recruited from three groups at one UK medical school: students, workplace supervisors, and medical school faculty. A series of intersecting spectra identified in the data describe dyadic variables that make explicit the parameters within which social interactions are conducted in this setting. Four of the spectra describe social processes related to being in workplaces and developing the ability to manage interactions during authentic early experiences. These are: (1) legitimacy expressed through invited participation or exclusion; (2) finding a role-a spectrum from student identity to doctor mindset; (3) personal perspectives and discomfort in transition from lay to medical; and, (4) taking responsibility for 'risk'-moving from aversion to management through graded progression of responsibility. Four further spectra describe educational consequences of social interactions. These spectra identify how the reality of learning is shaped through social interactions and are (1) generic-specific objectives, (2) parallel-integrated-learning, (3) context specific-transferable learning and (4) performing or simulating-reality. Attention to these variables is important if educators are to maximise constructive learning from AEE. Application of each of the spectra could assist workplace supervisors to maximise the positive learning potential of specific workplaces.

Measurements of cloud condensation nuclei spectra within maritime cumulus cloud droplets: Implications for mixing processes

NASA Technical Reports Server (NTRS)

Twohy, Cynthia H.; Hudson, James G.

1995-01-01

In a cloud formed during adiabatic expansion, the droplet size distribution will be systematically related to the critical supersaturation of the cloud condensation nuclei (CNN), but this relationship can be complicated in entraining clouds. Useful information about cloud processes, such as mixing, can be obtained from direct measurements of the CNN involved in droplet nucleation. This was accomplished by interfacing two instruments for a series of flights in maritime cumulus clouds. One instrument, the counterflow virtual impactor, collected cloud droplets, and the nonvolatile residual nuclei of the droplets was then passed to a CCN spectrometer, which measured the critical supersaturation (S(sub c)) spectrum of the droplet nuclei. The measured S(sub c) spectra of the droplet nuclei were compared with the S(sub c) spectra of ambient aerosol particles in order to identify which CCN were actually incorporated into droplets and to determine when mixing processes were active at different cloud levels. The droplet nuclei nearly always exhibited lower median S(sub c)'s than the ambient aerosol, as expected since droplets nucleate perferentially on particles with lower critical supersaturations. Critical supersaturation spectra from nuclei of droplets near cloud base were similar to those predicted for cloud regions formed adiabatically, but spectra of droplet nuclei from middle cloud levels showed some evidence that mixing had occurred. Near cloud top, the greatest variation in the spectra of the droplet nuclei was observed, and nuclei with high S(sub c)'s were sometimes present even within relatively large droplets. This suggests that the extent of mixing increases with height in cumulus clouds and that inhomogeneous mixing may be important near cloud top. These promising initial results suggest improvements to the experimental technique that will permit more quantitative results in future experiments.

Neutron spectra from beam-target reactions in dense Z-pinches

NASA Astrophysics Data System (ADS)

Appelbe, B.; Chittenden, J.

2015-10-01

The energy spectrum of neutrons emitted by a range of deuterium and deuterium-tritium Z-pinch devices is investigated computationally using a hybrid kinetic-MHD model. 3D MHD simulations are used to model the implosion, stagnation, and break-up of dense plasma focus devices at currents of 70 kA, 500 kA, and 2 MA and also a 15 MA gas puff. Instabilities in the MHD simulations generate large electric and magnetic fields, which accelerate ions during the stagnation and break-up phases. A kinetic model is used to calculate the trajectories of these ions and the neutron spectra produced due to the interaction of these ions with the background plasma. It is found that these beam-target neutron spectra are sensitive to the electric and magnetic fields at stagnation resulting in significant differences in the spectra emitted by each device. Most notably, magnetization of the accelerated ions causes the beam-target spectra to be isotropic for the gas puff simulations. It is also shown that beam-target spectra can have a peak intensity located at a lower energy than the peak intensity of a thermonuclear spectrum. A number of other differences in the shapes of beam-target and thermonuclear spectra are also observed for each device. Finally, significant differences between the shapes of beam-target DD and DT neutron spectra, due to differences in the reaction cross-sections, are illustrated.

Four years of meteor spectra patrol

NASA Technical Reports Server (NTRS)

Harvey, G. A.

1974-01-01

The development of the NASA-Langley Research Center meteor spectra patrol is described in general terms. The recording of very faint meteors was made possible by three great strides in optical and photographic technology in the 1960's: (1) the availability of optical-grade fused silica at modest cost, (2) the development of large transmission gratings with high blaze efficiency, and (3) the development of a method for avoiding plate fogging due to background skylight, which consisted of using a photoelectric meteor detector which actuates the spectrograph shutter when a meteor occurs in the field. The classification scheme for meteor spectra developed by Peter M. Millman is described.

IR spectra and properties of solid acetone, an interstellar and cometary molecule

NASA Astrophysics Data System (ADS)

Hudson, Reggie L.; Gerakines, Perry A.; Ferrante, Robert F.

2018-03-01

Mid-infrared spectra of amorphous and crystalline acetone are presented along with measurements of the refractive index and density for both forms of the compound. Infrared band strengths are reported for the first time for amorphous and crystalline acetone, along with IR optical constants. Vapor pressures and a sublimation enthalpy for crystalline acetone also are reported. Positions of 13C-labeled acetone are measured. Band strengths are compared to gas-phase values and to the results of a density-functional calculation. A 73% error in previous work is identified and corrected.

Overview spectra and axial distribution of spectral line intensities in a high-current vacuum arc with CuCr electrodes

NASA Astrophysics Data System (ADS)

Lisnyak, M.; Pipa, A. V.; Gorchakov, S.; Iseni, S.; Franke, St.; Khapour, A.; Methling, R.; Weltmann, K.-D.

2015-09-01

Spectroscopic investigations of free-burning vacuum arcs in diffuse mode with CuCr electrodes are presented. The experimental conditions of the investigated arc correspond to the typical system for vacuum circuit breakers. Spectra of six species Cu I, Cu II, Cu III, Cr I, Cr II, and Cr III have been analyzed in the wavelength range 350-810 nm. The axial intensity distributions were found to be strongly dependent on the ionization stage of radiating species. Emission distributions of Cr II and Cu II can be distinguished as well as the distributions of Cr III and Cu III. Information on the axial distribution was used to identify the spectra and for identification of overlapping spectral lines. The overview spectra and some spectral windows recorded with high resolution are presented. Analysis of axial distributions of emitted light, which originates from different ionization states, is presented and discussed.

NMR spectra of androstane analogs of brassinosteroids

NASA Astrophysics Data System (ADS)

Baranovskii, A. V.; Litvinovskaya, R. P.; Aver'kova, M. A.; Khripach, N. B.; Khripach, V. A.

2007-09-01

We have used two-dimensional NMR spectroscopy to make a complete assignment of signals from the nuclei of hydrogen and carbon atoms in the spectra of brassinosteroids in the androstane series. We have confirmed the stereochemistry of the chiral centers and the structure of the molecules. We have studied the effect of the configuration of the 2,3-diol groups in the A ring of the steroids on the chemical shift of adjacent atoms in the 13C and 1H NMR spectra.

Theoretical infrared and electronic absorption spectra of C16H10 isomers, their ions and doubly ions

NASA Astrophysics Data System (ADS)

Naganathappa, Mahadevappa; Chaudhari, Ajay

2012-09-01

Polycyclic aromatic hydrocarbons (PAHs) or PAH-related molecules are considered to be responsible for the unidentified infrared (UIR) emission features at 3.3, 6.2, 7.7, 8.6 and 11.2 μm. However, the exact identification of PAH or PAH-related molecules is difficult. There have been several investigations on the spectroscopic characterization of PAH molecules. But none of them compared the spectra of isomers of PAHs, which might have help in the identification of the UIR emission features. This work presents the infrared and electronic absorption spectra of isomers of C16H10. The aim of the present work is to compare infrared and electronic absorption spectra of four isomers of C16H10 PAH viz. pyrene, aceanthrylene, acephenanthrylene and fluoranthene, their ions and doubly ions. We also compare the spectra of pyrene in the gas-phase and in H2O ice. We have used the density functional theory with B3LYP exchange and correlation functional and 6-311++g** basis set to study the infrared spectra. The time-dependent density functional theory (TDDFT) has been used to obtain the electronic absorption spectra. Significant difference in the CC stretching, CH in-plane bending and CH out-of-plane bending vibration modes is observed for the isomers of C16H10 whereas there is no large difference in the CH stretching vibration band. A significant change in the vibrational band is observed for pyrene in H2O ice compared to gas-phase pyrene. Though isomers of C16H10 PAH have the same number of carbon and hydrogen atoms, their spectroscopic characteristics are different. This study should help in identifying the isomers of C16H10, their ions and doubly cation in the interstellar medium.

Normal Auger spectra of iodine in gas phase alkali iodide molecules

NASA Astrophysics Data System (ADS)

Hu, Zhengfa; Caló, Antonio; Kukk, Edwin; Aksela, Helena; Aksela, Seppo

2005-06-01

Molecular normal Auger electron spectra following the iodine 4d ionization in gas-phase alkali iodides were investigated both experimentally and theoretically. The Auger electron spectra for LiI, NaI and KI were recorded using electron impact, and for RbI by using photo-excitation. These Auger spectra were analyzed in detail and compared to the referenced normal Auger spectra of HI [L. Karlsson, S. Svensson, P. Baltzer, M. Carlsson-Göthe, M.P. Keane, A. Naves de Brito, N. Correia, B. Wannberg, J. Phys. B 22 (1989) 3001]. An energy shift toward higher kinetic energy and a narrowing in linewidth are observed in the Auger spectra series revealing the effect of the changing environment from covalently bonded HI to ionic alkali iodide compounds. The experimental results are also compared with the theoretical ab initio calculations and with the Auger spectra of I -, computed with the multiconfiguration Hartree-Fock (MCHF) method.

Spectra of turbulent static pressure fluctuations in jet mixing layers

NASA Technical Reports Server (NTRS)

Jones, B. G.; Adrian, R. J.; Nithianandan, C. K.; Planchon, H. P., Jr.

1977-01-01

Spectral similarity laws are derived for the power spectra of turbulent static pressure fluctuations by application of dimensional analysis in the limit of large turbulent Reynolds number. The theory predicts that pressure spectra are generated by three distinct types of interaction in the velocity fields: a fourth order interaction between fluctuating velocities, an interaction between the first order mean shear and the third order velocity fluctuations, and an interaction between the second order mean shear rate and the second order fluctuating velocity. Measurements of one-dimensional power spectra of the turbulent static pressure fluctuations in the driven mixing layer of a subsonic, circular jet are presented, and the spectra are examined for evidence of spectral similarity. Spectral similarity is found for the low wavenumber range when the large scale flow on the centerline of the mixing layer is self-preserving. The data are also consistent with the existence of universal inertial subranges for the spectra of each interaction mode.

Thirty Years, One Million Spectra: Public Access to the SAO Spectral Archives

NASA Astrophysics Data System (ADS)

Mink, J.; Moran, S.

2015-09-01

Over the last 30 years, the SAO Telescope Data Center has reduced and archived over 1,000,000 spectra, consisting of 287,000 spectra from five high dispersion Echelle spectrographs and 717,000 spectra from four low dispersion spectrographs, across three telescopes. 151,000 spectra from six instruments are currently online and publicly available, covering many interesting objects in the northern sky, including most of the galaxies in the Updated Zwicky Catalog which are reachable through NED or Simbad. A majority of the high dispersion spectra will soon be made public, as will more data from the MMT multi-fiber spectrographs. Many objects in the archive have multiple spectra over time, which make them a valuable resource for archival time-domain studies. We are now developing a system to make all of the public spectra more easily searchable and viewable through the Virtual Observatory.

IDENTIFYING COMPOUNDS USING SOURCE CID ON AN ORTHOGONAL ACCELERATION TIME-OF-FLIGHT MASS SPECTROMETER

EPA Science Inventory

Exact mass libraries of ESI and APCI mass spectra are not commercially available In-house libraries are dependent on CID parameters and are instrument specific. The ability to identify compounds without reliance on mass spectral libraries is therefore more crucial for liquid sam...

Emission spectra profiling of fluorescent proteins in living plant cells

PubMed Central

2013-01-01

Background Fluorescence imaging at high spectral resolution allows the simultaneous recording of multiple fluorophores without switching optical filters, which is especially useful for time-lapse analysis of living cells. The collected emission spectra can be used to distinguish fluorophores by a computation analysis called linear unmixing. The availability of accurate reference spectra for different fluorophores is crucial for this type of analysis. The reference spectra used by plant cell biologists are in most cases derived from the analysis of fluorescent proteins in solution or produced in animal cells, although these spectra are influenced by both the cellular environment and the components of the optical system. For instance, plant cells contain various autofluorescent compounds, such as cell wall polymers and chlorophyll, that affect the spectral detection of some fluorophores. Therefore, it is important to acquire both reference and experimental spectra under the same biological conditions and through the same imaging systems. Results Entry clones (pENTR) of fluorescent proteins (FPs) were constructed in order to create C- or N-terminal protein fusions with the MultiSite Gateway recombination technology. The emission spectra for eight FPs, fused C-terminally to the A- or B-type cyclin dependent kinases (CDKA;1 and CDKB1;1) and transiently expressed in epidermal cells of tobacco (Nicotiana benthamiana), were determined by using the Olympus FluoView™ FV1000 Confocal Laser Scanning Microscope. These experimental spectra were then used in unmixing experiments in order to separate the emission of fluorophores with overlapping spectral properties in living plant cells. Conclusions Spectral imaging and linear unmixing have a great potential for efficient multicolor detection in living plant cells. The emission spectra for eight of the most commonly used FPs were obtained in epidermal cells of tobacco leaves and used in unmixing experiments. The generated set of

Spectra of clinical CT scanners using a portable Compton spectrometer.

PubMed

Duisterwinkel, H A; van Abbema, J K; van Goethem, M J; Kawachimaru, R; Paganini, L; van der Graaf, E R; Brandenburg, S

2015-04-01

Spectral information of the output of x-ray tubes in (dual source) computer tomography (CT) scanners can be used to improve the conversion of CT numbers to proton stopping power and can be used to advantage in CT scanner quality assurance. The purpose of this study is to design, validate, and apply a compact portable Compton spectrometer that was constructed to accurately measure x-ray spectra of CT scanners. In the design of the Compton spectrometer, the shielding materials were carefully chosen and positioned to reduce background by x-ray fluorescence from the materials used. The spectrum of Compton scattered x-rays alters from the original source spectrum due to various physical processes. Reconstruction of the original x-ray spectrum from the Compton scattered spectrum is based on Monte Carlo simulations of the processes involved. This reconstruction is validated by comparing directly and indirectly measured spectra of a mobile x-ray tube. The Compton spectrometer is assessed in a clinical setting by measuring x-ray spectra at various tube voltages of three different medical CT scanner x-ray tubes. The directly and indirectly measured spectra are in good agreement (their ratio being 0.99) thereby validating the reconstruction method. The measured spectra of the medical CT scanners are consistent with theoretical spectra and spectra obtained from the x-ray tube manufacturer. A Compton spectrometer has been successfully designed, constructed, validated, and applied in the measurement of x-ray spectra of CT scanners. These measurements show that our compact Compton spectrometer can be rapidly set-up using the alignment lasers of the CT scanner, thereby enabling its use in commissioning, troubleshooting, and, e.g., annual performance check-ups of CT scanners.

Data-driven signal-resolving approaches of infrared spectra to explore the macroscopic and microscopic spatial distribution of organic and inorganic compounds in plant.

PubMed

Chen, Jian-bo; Sun, Su-qin; Zhou, Qun

2015-07-01

The nondestructive and label-free infrared (IR) spectroscopy is a direct tool to characterize the spatial distribution of organic and inorganic compounds in plant. Since plant samples are usually complex mixtures, signal-resolving methods are necessary to find the spectral features of compounds of interest in the signal-overlapped IR spectra. In this research, two approaches using existing data-driven signal-resolving methods are proposed to interpret the IR spectra of plant samples. If the number of spectra is small, "tri-step identification" can enhance the spectral resolution to separate and identify the overlapped bands. First, the envelope bands of the original spectrum are interpreted according to the spectra-structure correlations. Then the spectrum is differentiated to resolve the underlying peaks in each envelope band. Finally, two-dimensional correlation spectroscopy is used to enhance the spectral resolution further. For a large number of spectra, "tri-step decomposition" can resolve the spectra by multivariate methods to obtain the structural and semi-quantitative information about the chemical components. Principal component analysis is used first to explore the existing signal types without any prior knowledge. Then the spectra are decomposed by self-modeling curve resolution methods to estimate the spectra and contents of significant chemical components. At last, targeted methods such as partial least squares target can explore the content profiles of specific components sensitively. As an example, the macroscopic and microscopic distribution of eugenol and calcium oxalate in the bud of clove is studied.

Simple Emergent Power Spectra from Complex Inflationary Physics

NASA Astrophysics Data System (ADS)

Dias, Mafalda; Frazer, Jonathan; Marsh, M. C. David

2016-09-01

We construct ensembles of random scalar potentials for Nf-interacting scalar fields using nonequilibrium random matrix theory, and use these to study the generation of observables during small-field inflation. For Nf=O (few ), these heavily featured scalar potentials give rise to power spectra that are highly nonlinear, at odds with observations. For Nf≫1 , the superhorizon evolution of the perturbations is generically substantial, yet the power spectra simplify considerably and become more predictive, with most realizations being well approximated by a linear power spectrum. This provides proof of principle that complex inflationary physics can give rise to simple emergent power spectra. We explain how these results can be understood in terms of large Nf universality of random matrix theory.

Simple Emergent Power Spectra from Complex Inflationary Physics.

PubMed

Dias, Mafalda; Frazer, Jonathan; Marsh, M C David

2016-09-30

We construct ensembles of random scalar potentials for N_{f}-interacting scalar fields using nonequilibrium random matrix theory, and use these to study the generation of observables during small-field inflation. For N_{f}=O(few), these heavily featured scalar potentials give rise to power spectra that are highly nonlinear, at odds with observations. For N_{f}≫1, the superhorizon evolution of the perturbations is generically substantial, yet the power spectra simplify considerably and become more predictive, with most realizations being well approximated by a linear power spectrum. This provides proof of principle that complex inflationary physics can give rise to simple emergent power spectra. We explain how these results can be understood in terms of large N_{f} universality of random matrix theory.

Photoinduced Effects in the ZnO Luminescence Spectra

NASA Astrophysics Data System (ADS)

Akopyan, I. Kh.; Labzovskaya, M. E.; Novikov, B. V.; Lisachenko, A. A.; Serov, A. Yu.; Filosofov, N. G.

2018-02-01

The effect of intense UV irradiation on the photoluminescence (PL) spectra of ZnO powders and nanocrystalline films obtained by atomic layer deposition (ALD) was investigated. At room temperature, the behavior of the spectra under continuous UV irradiation in multiple vacuum-atmosphere cycles was studied. The changes in the intensities of exciton radiation and radiation in the "green" band region, associated with the phenomena of oxygen photodesorption and photoadsorption, are discussed. In the temperature range of 5-300 K, the effect of strong UV irradiation on the near-edge luminescence spectrum of ZnO films was studied. The nature of a new line arising in the photoluminescence spectra of an irradiated film in the region of emission of bound excitons is discussed.

Elemental composition and energy spectra of galactic cosmic rays

NASA Technical Reports Server (NTRS)

Mewaldt, R. A.

1988-01-01

A brief review is presented of the major features of the elemental composition and energy spectra of galactic cosmic rays. The requirements for phenomenological models of cosmic ray composition and energy spectra are discussed, and possible improvements to an existing model are suggested.

Generating the Infrared Spectra of Large Interstellar Molecules with Density Functional Theory

NASA Technical Reports Server (NTRS)

Bauschlicher, Charles W., Jr.; Arnold, James (Technical Monitor)

1999-01-01

It is now possible to compute IR (infrared) spectra of large molecules with an accuracy of 30 per cm, or better, using density function theory. This is true for cations, anions, and neutrals. Thus it possible to generate synthetic IR spectra that can help interpret experimental spectra and fill in for missing experimental data. These synthetic spectra can be used as input into interstellar models. In addition to IR spectra, it is possible to compute energetic properties to help understand which molecules can be formed in the interstellar environment.

Identifying technical aliases in SELDI mass spectra of complex mixtures of proteins

PubMed Central

2013-01-01

Background Biomarker discovery datasets created using mass spectrum protein profiling of complex mixtures of proteins contain many peaks that represent the same protein with different charge states. Correlated variables such as these can confound the statistical analyses of proteomic data. Previously we developed an algorithm that clustered mass spectrum peaks that were biologically or technically correlated. Here we demonstrate an algorithm that clusters correlated technical aliases only. Results In this paper, we propose a preprocessing algorithm that can be used for grouping technical aliases in mass spectrometry protein profiling data. The stringency of the variance allowed for clustering is customizable, thereby affecting the number of peaks that are clustered. Subsequent analysis of the clusters, instead of individual peaks, helps reduce difficulties associated with technically-correlated data, and can aid more efficient biomarker identification. Conclusions This software can be used to pre-process and thereby decrease the complexity of protein profiling proteomics data, thus simplifying the subsequent analysis of biomarkers by decreasing the number of tests. The software is also a practical tool for identifying which features to investigate further by purification, identification and confirmation. PMID:24010718

Observational and theoretical spectra of supernovae

NASA Astrophysics Data System (ADS)

Wheeler, J. Craig; Swartz, Douglas A.; Harkness, Robert P.

1993-05-01

Progress in nuclear astrophysics by means of quantitative supernova spectroscopy is discussed with special concentration on type Ia, Ib and Ic and on SN 1987A. Spectral calculations continue to support an exploding C/O white dwarf as the best model of a SN Ia. Deflagration model W7 produces good maximum light spectra of SN Ia and seems to have a better composition distribution compared to delayed detonation models, but proper treatment of opacity remains a problem and the physical basis of SN Ia explosions is still not completely understood. All models for SN Ia predict large quantities of 56Co in the ejecta, but it is not clear that observations confirm this. Although the evolutionary origin of SN Ia remains uncertain, there is recent evidence that transfer of hydrogen in a binary system may be involved, as long suspected. There has been progress in comparing dynamical models with the optical/IR spectra of SN 1987A. The evolution of the [OI] λλ6300, 6364 feature and the presence of strong persistent HeI λ10 830 indicate that both the envelope and core material contribute substantially to the formation of emission lines in the nebular phase and that neither the core nor the envelope can be neglected. Blending with nearby hydrogen lines may affect both of these spectral features, thereby complicating the analysis of the lines. The effects of continuum transfer and photoionization have been included and are under study. The discrepancies between theoretical and observed spectra are due primarily to the one-dimensional hydrodynamic models. The spectral data are not consistent with the high density ``spike'' (in radial coordinate) of the core material that is predicted by all such models. Analysis of the light curves of SN Ib and SN Ic supernovae implies that there are significant differences in their physical properties. Some SN Ib have considerably more ejecta mass than SN Ic events. SN Ib require He-rich atmospheres to produce the observed strong optical lines of

Observational and theoretical spectra of supernovae

NASA Astrophysics Data System (ADS)

Craig Wheeler, J.; Swartz, Douglas A.; Harkness, Robert P.

1993-05-01

Progress in nuclear astrophysics by means of quantitative supernova spectroscopy is discussed with special concentration on type Ia, Ib and Ic and on SN 1987A. Spectral calculations continue to support an exploding C/O white dwarf as the best model of a SN Ia. Deflagration model W7 produces good maximum light spectra of SN Ia and seems to have a better composition distribution compared to delayed detonation models, but proper treatment of opacity remains a problem and the physical basis of SN Ia explosions is still not completely understood. All models for SN Ia predict large quantities of 56Co in the ejecta, but it is not clear that observations confirm this. Although the evolutionary origin of SN Ia remains uncertain, there is recent evidence that transfer of hydrogen in a binary system may be involved, as long suspected. There has been progress in comparing dynamical models with the optical/IR spectra of SN 1987A. The evolution of the [OI] λλ6300, 6364 feature and the presence of strong persistent HeI λ10 830 indicate that both the envelope and core material contribute substantially to the formation of emission lines in the nebular phase and that neither the core nor the envelope can be neglected. Blending with nearby hydrogen lines may affect both of these spectral features, thereby complicating the analysis of the lines. The effects of continuum transfer and photoionization have been included and are under study. The discrepancies between theoretical and observed spectra are due primarily to the one-dimensional hydrodynamic models. The spectral data are not consistent with the high density “spike” (in radial coordinate) of the core material that is predicted by all such models. Analysis of the light curves of SN Ib and SN Ic supernovae implies that there are significant differences in their physical properties. Some SN Ib have considerably more ejecta mass than SN Ic events. SN Ib require He-rich atmospheres to produce the observed strong optical lines

Exploring Site-Specific N-Glycosylation Microheterogeneity of Haptoglobin using Glycopeptide CID Tandem Mass Spectra and Glycan Database Search

PubMed Central

Chandler, Kevin Brown; Pompach, Petr; Goldman, Radoslav

2013-01-01

Glycosylation is a common protein modification with a significant role in many vital cellular processes and human diseases, making the characterization of protein-attached glycan structures important for understanding cell biology and disease processes. Direct analysis of protein N-glycosylation by tandem mass spectrometry of glycopeptides promises site-specific elucidation of N-glycan microheterogeneity, something which detached N-glycan and de-glycosylated peptide analyses cannot provide. However, successful implementation of direct N-glycopeptide analysis by tandem mass spectrometry remains a challenge. In this work, we consider algorithmic techniques for the analysis of LC-MS/MS data acquired from glycopeptide-enriched fractions of enzymatic digests of purified proteins. We implement a computational strategy which takes advantage of the properties of CID fragmentation spectra of N-glycopeptides, matching the MS/MS spectra to peptide-glycan pairs from protein sequences and glycan structure databases. Significantly, we also propose a novel false-discovery-rate estimation technique to estimate and manage the number of false identifications. We use a human glycoprotein standard, haptoglobin, digested with trypsin and GluC, enriched for glycopeptides using HILIC chromatography, and analyzed by LC-MS/MS to demonstrate our algorithmic strategy and evaluate its performance. Our software, GlycoPeptideSearch (GPS), assigned glycopeptide identifications to 246 of the spectra at false-discovery-rate 5.58%, identifying 42 distinct haptoglobin peptide-glycan pairs at each of the four haptoglobin N-linked glycosylation sites. We further demonstrate the effectiveness of this approach by analyzing plasma-derived haptoglobin, identifying 136 N-linked glycopeptide spectra at false-discovery-rate 0.4%, representing 15 distinct glycopeptides on at least three of the four N-linked glycosylation sites. The software, GlycoPeptideSearch, is available for download from http

Principal component analysis vs. self-organizing maps combined with hierarchical clustering for pattern recognition in volcano seismic spectra

NASA Astrophysics Data System (ADS)

Unglert, K.; Radić, V.; Jellinek, A. M.

2016-06-01

Variations in the spectral content of volcano seismicity related to changes in volcanic activity are commonly identified manually in spectrograms. However, long time series of monitoring data at volcano observatories require tools to facilitate automated and rapid processing. Techniques such as self-organizing maps (SOM) and principal component analysis (PCA) can help to quickly and automatically identify important patterns related to impending eruptions. For the first time, we evaluate the performance of SOM and PCA on synthetic volcano seismic spectra constructed from observations during two well-studied eruptions at Klauea Volcano, Hawai'i, that include features observed in many volcanic settings. In particular, our objective is to test which of the techniques can best retrieve a set of three spectral patterns that we used to compose a synthetic spectrogram. We find that, without a priori knowledge of the given set of patterns, neither SOM nor PCA can directly recover the spectra. We thus test hierarchical clustering, a commonly used method, to investigate whether clustering in the space of the principal components and on the SOM, respectively, can retrieve the known patterns. Our clustering method applied to the SOM fails to detect the correct number and shape of the known input spectra. In contrast, clustering of the data reconstructed by the first three PCA modes reproduces these patterns and their occurrence in time more consistently. This result suggests that PCA in combination with hierarchical clustering is a powerful practical tool for automated identification of characteristic patterns in volcano seismic spectra. Our results indicate that, in contrast to PCA, common clustering algorithms may not be ideal to group patterns on the SOM and that it is crucial to evaluate the performance of these tools on a control dataset prior to their application to real data.

Magnetic photon splitting and gamma ray burst spectra

NASA Technical Reports Server (NTRS)

Baring, Matthew G.

1992-01-01

The splitting of photons into two photons becomes both possible and significant in magnetic fields in excess of 10(exp 12) Gauss. Below the threshold energy, 2m sub e c(exp 2) for single photon pair production, splitting can be an astronomically observable phenomenon evident in gamma ray burst spectra. In such circumstances, it was found that magnetic photon splitting reprocesses the gamma ray burst continuum by degrading the photon energy, with a net effect that is quite similar to pair cascade reprocessing of the spectrum. Results are presented for the spectral modifications due to splitting, taking into account the different probabilities for splitting for different polarization modes. Unpolarized and polarized pair cascade photon spectra form the input spectra for the model, which calculates the resulting splitting reprocessed spectra numerically by solving the photon kinetic equations for each polarization mode. This inclusion of photon polarizations is found to not alter previous predictions that splitting produce a significant flattening of the hard X ray continuum and a bump at MeV energies below a pair production turnover. The spectrum near the bump is always strongly polarized.

Conductance spectra of asymmetric ferromagnet/ferromagnet/ferromagnet junctions

NASA Astrophysics Data System (ADS)

Pasanai, K.

2017-01-01

A theory of tunneling spectroscopy of ferromagnet/ferromagnet/ferromagnet junctions was studied. We applied a delta-functional approximation for the interface scattering properties under a one-dimensional system of a free electron approach. The reflection and transmission probabilities were calculated in the ballistic regime, and the conductance spectra were then calculated using the Landauer formulation. The magnetization directions were set to be either parallel (P) or anti-parallel (AP) alignments, for comparison. We found that the conductance spectra was suppressed when increasing the interfacial scattering at the interfaces. Moreover, the electron could exhibit direct transmission when the thickness was rather thin. Thus, there was no oscillation in this case. However, in the case of a thick layer the conductance spectra oscillated, and this oscillation was most prominent when the middle layer thickness increased. In the case of direct transmission, the conductance spectra of P and AP systems were definitely suppressed with increased exchange energy of the middle ferromagnet. This also refers to an increase in the magnetoresistance of the junction. In the case of oscillatory behavior, the positions of the resonance peaks were changed as the exchange energy was changed.

Extreme ultraviolet emission spectra of Gd and Tb ions

DOE Office of Scientific and Technical Information (OSTI.GOV)

Kilbane, D.; O'Sullivan, G.

2010-11-15

Theoretical extreme ultraviolet emission spectra of gadolinium and terbium ions calculated with the Cowan suite of codes and the flexible atomic code (FAC) relativistic code are presented. 4d-4f and 4p-4d transitions give rise to unresolved transition arrays in a range of ions. The effects of configuration interaction are investigated for transitions between singly excited configurations. Optimization of emission at 6.775 nm and 6.515 nm is achieved for Gd and Tb ions, respectively, by consideration of plasma effects. The resulting synthetic spectra are compared with experimental spectra recorded using the laser produced plasma technique.

Analytic calculations of anharmonic infrared and Raman vibrational spectra

PubMed Central

Louant, Orian; Ruud, Kenneth

2016-01-01

Using a recently developed recursive scheme for the calculation of high-order geometric derivatives of frequency-dependent molecular properties [Ringholm et al., J. Comp. Chem., 2014, 35, 622], we present the first analytic calculations of anharmonic infrared (IR) and Raman spectra including anharmonicity both in the vibrational frequencies and in the IR and Raman intensities. In the case of anharmonic corrections to the Raman intensities, this involves the calculation of fifth-order energy derivatives—that is, the third-order geometric derivatives of the frequency-dependent polarizability. The approach is applicable to both Hartree–Fock and Kohn–Sham density functional theory. Using generalized vibrational perturbation theory to second order, we have calculated the anharmonic infrared and Raman spectra of the non- and partially deuterated isotopomers of nitromethane, where the inclusion of anharmonic effects introduces combination and overtone bands that are observed in the experimental spectra. For the major features of the spectra, the inclusion of anharmonicities in the calculation of the vibrational frequencies is more important than anharmonic effects in the calculated infrared and Raman intensities. Using methanimine as a trial system, we demonstrate that the analytic approach avoids errors in the calculated spectra that may arise if numerical differentiation schemes are used. PMID:26784673

[The NIR spectra based variety discrimination for single soybean seed].

PubMed

Zhu, Da-Zhou; Wang, Kun; Zhou, Guang-Hua; Hou, Rui-Feng; Wang, Cheng

2010-12-01

With the development of soybean producing and processing, the quality breeding becomes more and more important for soybean breeders. Traditional sampling detection methods for soybean quality need to destroy the seed, and does not satisfy the requirement of earlier generation materials sieving for breeding. Near infrared (NIR) spectroscopy has been widely used for soybean quality detection. However, all these applications were referred to mass samples, and they were not suitable for little or single seed detection in breeding procedure. In the present study, the acousto--optic tunable filter (AOTF) NIR spectroscopy was used to measure the single soybean seed. Two varieties of soybean were measured, which contained 60 KENJIANDOU43 seeds and 60 ZHONGHUANG13 seeds. The results showed that NIR spectra combined with soft independent modeling of class analogy (SIMCA) could accurately discriminate the soybean varieties. The classification accuracy for KENJIANDOU43 seeds and ZHONGHUANG13 was 100%. The spectra of single soybean seed were measured at different positions, and it showed that the seed shape has significant influence on the measurement of spectra, therefore, the key point for single seed measurement was how to accurately acquire the spectra and keep their representativeness. The spectra for soybeans with glossy surface had high repeatability, while the spectra of seeds with external defects had significant difference for several measurements. For the fast sieving of earlier generation materials in breeding, one could firstly eliminate the seeds with external defects, then apply NIR spectra for internal quality detection, and in this way the influence of seed shape and external defects could be reduced.

Raman spectra of thiolated arsenicals with biological importance.

PubMed

Yang, Mingwei; Sun, Yuzhen; Zhang, Xiaobin; McCord, Bruce; McGoron, Anthony J; Mebel, Alexander; Cai, Yong

2018-03-01

Surface enhanced Raman scattering (SERS) has great potential as an alternative tool for arsenic speciation in biological matrices. SERS measurements have advantages over other techniques due to its ability to maintain the integrity of arsenic species and its minimal requirements for sample preparation. Up to now, very few Raman spectra of arsenic compounds have been reported. This is particularly true for thiolated arsenicals, which have recently been found to be widely present in humans. The lack of data for Raman spectra in arsenic speciation hampers the development of new tools using SERS. Herein, we report the results of a study combining the analysis of experimental Raman spectra with that obtained from density functional calculations for some important arsenic metabolites. The results were obtained with a hybrid functional B3LYP approach using different basis sets to calculate Raman spectra of the selected arsenicals. By comparing experimental and calculated spectra of dimethylarsinic acid (DMA V ), the basis set 6-311++G** was found to provide computational efficiency and precision in vibrational frequency prediction. The Raman frequencies for the rest of organoarsenicals were studied using this basis set, including monomethylarsonous acid (MMA III ), dimethylarsinous acid (DMA III ), dimethylmonothioarinic acid (DMMTA V ), dimethyldithioarsinic acid (DMDTA V ), S-(Dimethylarsenic) cysteine (DMA III (Cys)) and dimethylarsinous glutathione (DMA III GS). The results were compared with fingerprint Raman frequencies from As─O, As─C, and As─S obtained under different chemical environments. These fingerprint vibrational frequencies should prove useful in future measurements of different species of arsenic using SERS. Copyright © 2017 Elsevier B.V. All rights reserved.

The Mid-Infrared Transmission Spectra of Antarctic Ureilites

NASA Technical Reports Server (NTRS)

Sandford, Scott A.

1993-01-01

The mid-infrared (4000-450 1/cm; 2.5-22.2 micron) transmission spectra of seven Antarctic ureilites and 10 Antarctic H-5 ordinary chondrites are presented. The ureilite spectra show a number of absorption bands, the strongest of which is a wide, complex feature centered near 1000 1/cm (10 micron) due to Si-O stretching vibrations in silicates. The profiles and positions of the substructure in this feature indicate that Mg-rich olivines and pyroxenes are the main silicates responsible. The relative abundances of these two minerals, as inferred from the spectra, show substantial variation from meteorite to meteorite, but generally indicate olivine is the most abundant (olivine:pyroxene = 60:40 to 95:5). Both the predominance of olivine and the variable olivine-to-pyroxene ratio are consistent with the known composition and heterogeneity of ureilites. The H-5 ordinary chondrites spanned a range of weathering classes and were used to provide a means of addressing the extent to which the ureilite spectra may have been altered by weathering processes. It was found that, while weathering of these meteorites produces some weak bands due to the formation of small amounts of carbonates and hydrates, the profile of the main silicate feature has been little affected by Antarctic exposure in the meteorites studied here. The mid-infrared ureilite spectra provide an additional means of testing potential asteroidal parent bodies for the ureilites. At present, the best candidates include the subset of S-type asteroids having low albedos and weak absorption features in the near infrared.

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

NASA Technical Reports Server (NTRS)

Li, Feng; Waugh, Darryn W.; Douglass, Anne R.; Newman, Paul A.; Strahan, Susan E.; Ma, Jun; Nielsen, J. Eric; Liang, Qing

2012-01-01

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

Automated data processing of { 1H-decoupled} 13C MR spectra acquired from human brain in vivo

NASA Astrophysics Data System (ADS)

Shic, Frederick; Ross, Brian

2003-06-01

In clinical 13C infusion studies, broadband excitation of 200 ppm of the human brain yields 13C MR spectra with a time resolution of 2-5 min and generates up to 2000 metabolite peaks over 2 h. We describe a fast, automated, observer-independent technique for processing { 1H-decoupled} 13C spectra. Quantified 13C spectroscopic signals, before and after the administration of [1- 13C]glucose and/or [1- 13C]acetate in human subjects are determined. Stepwise improvements of data processing are illustrated by examples of normal and pathological results. Variation in analysis of individual 13C resonances ranged between 2 and 14%. Using this method it is possible to reliably identify subtle metabolic effects of brain disease including Alzheimer's disease and epilepsy.

A NEW MASS SPECTROMETRIC TECHNIQUE FOR IDENTIFYING TRACE-LEVEL ORGANIC COMPOUNDS IN COMPLEX MIXTURES

EPA Science Inventory

Most organic compounds are not found in mass spectral libraries and cannot be easily identified from low resolution mass spectra. Ion Composition Elucidation (ICE) utilizes selected ion recording with a double focusing mass spectrometer in a new way to determine exact mas...

ARES I-X USS Fracture Analysis Loads Spectra Development

NASA Technical Reports Server (NTRS)

Larsen, Curtis; Mackey, Alden

2008-01-01

This report describes the development of a set of bounding load spectra for the ARES I-X launch vehicle. These load spectra are used in the determination of the critical initial flaw size (CIFS) of the welds in the ARES I-X upper stage simulator (USS).

VizieR Online Data Catalog: BD+46 442 optical spectra (Bollen+, 2017)

NASA Astrophysics Data System (ADS)

Bollen, D.; van Winckel, H.; Kamath, D.

2017-08-01

Reduced high-resolution (R~85000) optical spectra of BD+46 442. These 104 spectra were obtained between July 2009 and January 2016 from the HERMES spectrograph, mounted on the 1.2m Flemish Mercator telescope at La Palma, Canary Islands, Spain. The spectra cover a wavelength range from 3770 to 9000 angstrom in logscale. The flux is given in arbitrary units. The spectra are collected as FITS files. The numbering of the spectra corresponds to the numbering in Table B.1 in the article (e.g. spec_15.fits corresponds to N=15). (2 data files).

Analytical functions to predict cosmic-ray neutron spectra in the atmosphere.

PubMed

Sato, Tatsuhiko; Niita, Koji

2006-09-01

Estimation of cosmic-ray neutron spectra in the atmosphere has been an essential issue in the evaluation of the aircrew doses and the soft-error rates of semiconductor devices. We therefore performed Monte Carlo simulations for estimating neutron spectra using the PHITS code in adopting the nuclear data library JENDL-High-Energy file. Excellent agreements were observed between the calculated and measured spectra for a wide altitude range even at the ground level. Based on a comprehensive analysis of the simulation results, we propose analytical functions that can predict the cosmic-ray neutron spectra for any location in the atmosphere at altitudes below 20 km, considering the influences of local geometries such as ground and aircraft on the spectra. The accuracy of the analytical functions was well verified by various experimental data.

Moment-Tensor Spectra of Source Physics Experiments (SPE) Explosions in Granite

NASA Astrophysics Data System (ADS)

Yang, X.; Cleveland, M.

2016-12-01

We perform frequency-domain moment tensor inversions of Source Physics Experiments (SPE) explosions conducted in granite during Phase I of the experiment. We test the sensitivity of source moment-tensor spectra to factors such as the velocity model, selected dataset and smoothing and damping parameters used in the inversion to constrain the error bound of inverted source spectra. Using source moments and corner frequencies measured from inverted source spectra of these explosions, we develop a new explosion P-wave source model that better describes observed source spectra of these small and over-buried chemical explosions detonated in granite than classical explosion source models derived mainly from nuclear-explosion data. In addition to source moment and corner frequency, we analyze other features in the source spectra to investigate their physical causes.

Polarized IR-microscope spectra of guanidinium hydrogenselenate single crystal.

PubMed

Drozd, M; Baran, J

2005-10-01

The polarized IR-microscope spectra of C(NH2)3.HSeO4 small single crystal samples were measured at room temperature. The spectra are discussed with the framework of oriented gas model approximation and group theory. The stretching nuOH vibration of the hydrogen bond with the O...O distance of 2.616 A gives characteristic broad AB-type absorption in the IR spectra. The changes of intensity of the AB bands in function of polarizer angle are described. Detailed assignment for bands derived from stretching and bending modes of selenate anions and guanidinium cations were performed. The observed intensities of these bands in polarized infrared spectra were correlated with theoretical calculation of directional cosines of selected transition dipole moments for investigated crystal. The vibrational studies seem to be helpful in understanding of physical and chemical properties of described compound and also in design of new complexes with exactly defined behaviors.

Modeling the Conformation-Specific Infrared Spectra of N-Alkylbenzenes

NASA Astrophysics Data System (ADS)

Tabor, Daniel P.; Sibert, Edwin; Hewett, Daniel M.; Korn, Joseph A.; Zwier, Timothy S.

2016-06-01

Conformation-specific UV-IR double resonance spectra are presented for n-alkylbenzenes. With the aid of a local mode Hamiltonian that includes the effects of stretch-bend Fermi coupling, the spectra of ethyl, n-propyl, and n-butylbenzene are assigned to individual conformers. These molecules allow for further development of the work on a first principles method for calculating alkyl stretch spectra. Due to the consistency of the anharmonic couplings from conformer to conformer, construction of the model Hamiltonian for a given conformer only requires a harmonic frequency calculation at the conformer's minimum geometry as an input. The model Hamiltonian can be parameterized with either density functional theory or MP2 electronic structure calculations. The relative strengths and weaknesses of these methods are evaluated, including their predictions of the relative energetics of the conformers. Finally, the IR spectra for conformers that have the alkyl chain bend back and interact with the π cloud of the benzene ring are modeled.

Polarised IR-microscope spectra of guanidinium hydrogensulphate single crystal.

PubMed

Drozd, M; Baran, J

2006-07-01

Polarised IR-microscope spectra of C(NH(2))(3)*HSO(4) small single crystal samples were measured at room temperature. The spectra are discussed on the basis of oriented gas model approximation and group theory. The stretching nuOH vibration of the hydrogen bond with the Ocdots, three dots, centeredO distance of 2.603A gives characteristic broad AB-type absorption in the IR spectra. The changes of intensity of the AB bands in function of polariser angle are described. Detailed assignments for bands derived from stretching and bending modes of sulphate anions and guanidinium cations were performed. The observed intensities of these bands in polarised infrared spectra were correlated with theoretical calculation of directional cosines of selected transition dipole moments for investigated crystal. The vibrational studies seem to be helpful in understanding of physical and chemical properties of described compound and also in design of new complexes with exactly defined behaviors.

Statistical Methods for Identifying Sequence Motifs Affecting Point Mutations

PubMed Central

Zhu, Yicheng; Neeman, Teresa; Yap, Von Bing; Huttley, Gavin A.

2017-01-01

Mutation processes differ between types of point mutation, genomic locations, cells, and biological species. For some point mutations, specific neighboring bases are known to be mechanistically influential. Beyond these cases, numerous questions remain unresolved, including: what are the sequence motifs that affect point mutations? How large are the motifs? Are they strand symmetric? And, do they vary between samples? We present new log-linear models that allow explicit examination of these questions, along with sequence logo style visualization to enable identifying specific motifs. We demonstrate the performance of these methods by analyzing mutation processes in human germline and malignant melanoma. We recapitulate the known CpG effect, and identify novel motifs, including a highly significant motif associated with A→G mutations. We show that major effects of neighbors on germline mutation lie within ±2 of the mutating base. Models are also presented for contrasting the entire mutation spectra (the distribution of the different point mutations). We show the spectra vary significantly between autosomes and X-chromosome, with a difference in T→C transition dominating. Analyses of malignant melanoma confirmed reported characteristic features of this cancer, including statistically significant strand asymmetry, and markedly different neighboring influences. The methods we present are made freely available as a Python library https://bitbucket.org/pycogent3/mutationmotif. PMID:27974498

An Inverse Modeling Approach to Estimating Phytoplankton Pigment Concentrations from Phytoplankton Absorption Spectra

NASA Technical Reports Server (NTRS)

Moisan, John R.; Moisan, Tiffany A. H.; Linkswiler, Matthew A.

2011-01-01

Phytoplankton absorption spectra and High-Performance Liquid Chromatography (HPLC) pigment observations from the Eastern U.S. and global observations from NASA's SeaBASS archive are used in a linear inverse calculation to extract pigment-specific absorption spectra. Using these pigment-specific absorption spectra to reconstruct the phytoplankton absorption spectra results in high correlations at all visible wavelengths (r(sup 2) from 0.83 to 0.98), and linear regressions (slopes ranging from 0.8 to 1.1). Higher correlations (r(sup 2) from 0.75 to 1.00) are obtained in the visible portion of the spectra when the total phytoplankton absorption spectra are unpackaged by multiplying the entire spectra by a factor that sets the total absorption at 675 nm to that expected from absorption spectra reconstruction using measured pigment concentrations and laboratory-derived pigment-specific absorption spectra. The derived pigment-specific absorption spectra were further used with the total phytoplankton absorption spectra in a second linear inverse calculation to estimate the various phytoplankton HPLC pigments. A comparison between the estimated and measured pigment concentrations for the 18 pigment fields showed good correlations (r(sup 2) greater than 0.5) for 7 pigments and very good correlations (r(sup 2) greater than 0.7) for chlorophyll a and fucoxanthin. Higher correlations result when the analysis is carried out at more local geographic scales. The ability to estimate phytoplankton pigments using pigment-specific absorption spectra is critical for using hyperspectral inverse models to retrieve phytoplankton pigment concentrations and other Inherent Optical Properties (IOPs) from passive remote sensing observations.

Optical filter selection for high confidence discrimination of strongly overlapping infrared chemical spectra.

PubMed

Major, Kevin J; Poutous, Menelaos K; Ewing, Kenneth J; Dunnill, Kevin F; Sanghera, Jasbinder S; Aggarwal, Ishwar D

2015-09-01

Optical filter-based chemical sensing techniques provide a new avenue to develop low-cost infrared sensors. These methods utilize multiple infrared optical filters to selectively measure different response functions for various chemicals, dependent on each chemical's infrared absorption. Rather than identifying distinct spectral features, which can then be used to determine the identity of a target chemical, optical filter-based approaches rely on measuring differences in the ensemble response between a given filter set and specific chemicals of interest. Therefore, the results of such methods are highly dependent on the original optical filter choice, which will dictate the selectivity, sensitivity, and stability of any filter-based sensing method. Recently, a method has been developed that utilizes unique detection vector operations defined by optical multifilter responses, to discriminate between volatile chemical vapors. This method, comparative-discrimination spectral detection (CDSD), is a technique which employs broadband optical filters to selectively discriminate between chemicals with highly overlapping infrared absorption spectra. CDSD has been shown to correctly distinguish between similar chemicals in the carbon-hydrogen stretch region of the infrared absorption spectra from 2800-3100 cm(-1). A key challenge to this approach is how to determine which optical filter sets should be utilized to achieve the greatest discrimination between target chemicals. Previous studies used empirical approaches to select the optical filter set; however this is insufficient to determine the optimum selectivity between strongly overlapping chemical spectra. Here we present a numerical approach to systematically study the effects of filter positioning and bandwidth on a number of three-chemical systems. We describe how both the filter properties, as well as the chemicals in each set, affect the CDSD results and subsequent discrimination. These results demonstrate the

Incorporation of Dynamic SSI Effects in the Design Response Spectra

NASA Astrophysics Data System (ADS)

Manjula, N. K.; Pillai, T. M. Madhavan; Nagarajan, Praveen; Reshma, K. K.

2018-05-01

Many studies in the past on dynamic soil-structure interactions have revealed the detrimental and advantageous effects of soil flexibility. Based on such studies, the design response spectra of international seismic codes are being improved worldwide. The improvements required for the short period range of the design response spectra in the Indian seismic code (IS 1893:2002) are presented in this paper. As the recent code revisions has not incorporated the short period amplifications, proposals given in this paper are equally applicable for the latest code also (IS 1893:2016). Analyses of single degree of freedom systems are performed to predict the required improvements. The proposed modifications to the constant acceleration portion of the spectra are evaluated with respect to the current design spectra in Eurocode 8.

Power spectra at radio frequency of lightning return stroke waveforms

NASA Technical Reports Server (NTRS)

Lanzerotti, L. J.; Thomson, D. J.; Maclennan, C. G.; Rinnert, K.; Krider, E. P.

1989-01-01

The power spectra of the wideband (10 Hz to 100 kHz) magnetic field signals in a number of lightning return strokes (primarily first return strokes) measured during a lightning storm which occurred in Lindau, West Germany in August, 1984 have been calculated. The RF magnetic field data were obtained with the engineering unit of the Galileo Jupiter Probe lightning experiment. The spectra of the magnetic field data definitely show fine structure, with two or three distinct peaks appearing in the spectra of many of the waveforms. An enhancement of power at frequencies of about 60-70 kHz is often seen in the spectra of the waveform time segments preceding and following the rise-to-peak amplitude of the return stroke.

The dimensionality of stellar chemical space using spectra from the Apache Point Observatory Galactic Evolution Experiment

NASA Astrophysics Data System (ADS)

Price-Jones, Natalie; Bovy, Jo

2018-03-01

Chemical tagging of stars based on their similar compositions can offer new insights about the star formation and dynamical history of the Milky Way. We investigate the feasibility of identifying groups of stars in chemical space by forgoing the use of model derived abundances in favour of direct analysis of spectra. This facilitates the propagation of measurement uncertainties and does not pre-suppose knowledge of which elements are important for distinguishing stars in chemical space. We use ˜16 000 red giant and red clump H-band spectra from the Apache Point Observatory Galactic Evolution Experiment (APOGEE) and perform polynomial fits to remove trends not due to abundance-ratio variations. Using expectation maximized principal component analysis, we find principal components with high signal in the wavelength regions most important for distinguishing between stars. Different subsamples of red giant and red clump stars are all consistent with needing about 10 principal components to accurately model the spectra above the level of the measurement uncertainties. The dimensionality of stellar chemical space that can be investigated in the H band is therefore ≲10. For APOGEE observations with typical signal-to-noise ratios of 100, the number of chemical space cells within which stars cannot be distinguished is approximately 1010±2 × (5 ± 2)n - 10 with n the number of principal components. This high dimensionality and the fine-grained sampling of chemical space are a promising first step towards chemical tagging based on spectra alone.

Cost and sensitivity of restricted active-space calculations of metal L-edge X-ray absorption spectra.

PubMed

Pinjari, Rahul V; Delcey, Mickaël G; Guo, Meiyuan; Odelius, Michael; Lundberg, Marcus

2016-02-15

The restricted active-space (RAS) approach can accurately simulate metal L-edge X-ray absorption spectra of first-row transition metal complexes without the use of any fitting parameters. These characteristics provide a unique capability to identify unknown chemical species and to analyze their electronic structure. To find the best balance between cost and accuracy, the sensitivity of the simulated spectra with respect to the method variables has been tested for two models, [FeCl6 ](3-) and [Fe(CN)6 ](3-) . For these systems, the reference calculations give deviations, when compared with experiment, of ≤1 eV in peak positions, ≤30% for the relative intensity of major peaks, and ≤50% for minor peaks. When compared with these deviations, the simulated spectra are sensitive to the number of final states, the inclusion of dynamical correlation, and the ionization potential electron affinity shift, in addition to the selection of the active space. The spectra are less sensitive to the quality of the basis set and even a double-ζ basis gives reasonable results. The inclusion of dynamical correlation through second-order perturbation theory can be done efficiently using the state-specific formalism without correlating the core orbitals. Although these observations are not directly transferable to other systems, they can, together with a cost analysis, aid in the design of RAS models and help to extend the use of this powerful approach to a wider range of transition metal systems. © 2015 Wiley Periodicals, Inc.

Eigenvectors of optimal color spectra.

PubMed

Flinkman, Mika; Laamanen, Hannu; Tuomela, Jukka; Vahimaa, Pasi; Hauta-Kasari, Markku

2013-09-01

Principal component analysis (PCA) and weighted PCA were applied to spectra of optimal colors belonging to the outer surface of the object-color solid or to so-called MacAdam limits. The correlation matrix formed from this data is a circulant matrix whose biggest eigenvalue is simple and the corresponding eigenvector is constant. All other eigenvalues are double, and the eigenvectors can be expressed with trigonometric functions. Found trigonometric functions can be used as a general basis to reconstruct all possible smooth reflectance spectra. When the spectral data are weighted with an appropriate weight function, the essential part of the color information is compressed to the first three components and the shapes of the first three eigenvectors correspond to one achromatic response function and to two chromatic response functions, the latter corresponding approximately to Munsell opponent-hue directions 9YR-9B and 2BG-2R.

Overview spectra and axial distribution of spectral line intensities in a high-current vacuum arc with CuCr electrodes

DOE Office of Scientific and Technical Information (OSTI.GOV)

Lisnyak, M.; Pipa, A. V.; Gorchakov, S., E-mail: gorchakov@inp-greifswald.de, E-mail: weltmann@inp-greifswald.de

2015-09-28

Spectroscopic investigations of free-burning vacuum arcs in diffuse mode with CuCr electrodes are presented. The experimental conditions of the investigated arc correspond to the typical system for vacuum circuit breakers. Spectra of six species Cu I, Cu II, Cu III, Cr I, Cr II, and Cr III have been analyzed in the wavelength range 350–810 nm. The axial intensity distributions were found to be strongly dependent on the ionization stage of radiating species. Emission distributions of Cr II and Cu II can be distinguished as well as the distributions of Cr III and Cu III. Information on the axial distribution wasmore » used to identify the spectra and for identification of overlapping spectral lines. The overview spectra and some spectral windows recorded with high resolution are presented. Analysis of axial distributions of emitted light, which originates from different ionization states, is presented and discussed.« less

Heliospheric Neutral Atom Spectra Between 0.01 and 6 keV fom IBEX

NASA Technical Reports Server (NTRS)

Fuselier, S. A.; Allegrini, F.; Bzowski, M.; Funsten, H. O.; Ghielmetti, A. G.; Gloeckler, G.; Heirtzler, D.; Janzen, P.; Kubiak, M.; Kucharek, H.;

Visual adaptation and the amplitude spectra of radiological images.

PubMed

Kompaniez-Dunigan, Elysse; Abbey, Craig K; Boone, John M; Webster, Michael A

2018-01-01

We examined how visual sensitivity and perception are affected by adaptation to the characteristic amplitude spectra of X-ray mammography images. Because of the transmissive nature of X-ray photons, these images have relatively more low-frequency variability than natural images, a difference that is captured by a steeper slope of the amplitude spectrum (~ - 1.5) compared to the ~ 1/f (slope of - 1) spectra common to natural scenes. Radiologists inspecting these images are therefore exposed to a different balance of spectral components, and we measured how this exposure might alter spatial vision. Observers (who were not radiologists) were adapted to images of normal mammograms or the same images sharpened by filtering the amplitude spectra to shallower slopes. Prior adaptation to the original mammograms significantly biased judgments of image focus relative to the sharpened images, demonstrating that the images are sufficient to induce substantial after-effects. The adaptation also induced strong losses in threshold contrast sensitivity that were selective for lower spatial frequencies, though these losses were very similar to the threshold changes induced by the sharpened images. Visual search for targets (Gaussian blobs) added to the images was also not differentially affected by adaptation to the original or sharper images. These results complement our previous studies examining how observers adapt to the textural properties or phase spectra of mammograms. Like the phase spectrum, adaptation to the amplitude spectrum of mammograms alters spatial sensitivity and visual judgments about the images. However, unlike the phase spectrum, adaptation to the amplitude spectra did not confer a selective performance advantage relative to more natural spectra.

[Atmospheric parameter estimation for LAMOST/GUOSHOUJING spectra].

PubMed

Lu, Yu; Li, Xiang-Ru; Yang, Tan

2014-11-01

It is a key task to estimate the atmospheric parameters from the observed stellar spectra in exploring the nature of stars and universe. With our Large Sky Area Multi-Object Fiber Spectroscopy Telescope (LAMOST) which begun its formal Sky Survey in September 2012, we are obtaining a mass of stellar spectra in an unprecedented speed. It has brought a new opportunity and a challenge for the research of galaxies. Due to the complexity of the observing system, the noise in the spectrum is relatively large. At the same time, the preprocessing procedures of spectrum are also not ideal, such as the wavelength calibration and the flow calibration. Therefore, there is a slight distortion of the spectrum. They result in the high difficulty of estimating the atmospheric parameters for the measured stellar spectra. It is one of the important issues to estimate the atmospheric parameters for the massive stellar spectra of LAMOST. The key of this study is how to eliminate noise and improve the accuracy and robustness of estimating the atmospheric parameters for the measured stellar spectra. We propose a regression model for estimating the atmospheric parameters of LAMOST stellar(SVM(lasso)). The basic idea of this model is: First, we use the Haar wavelet to filter spectrum, suppress the adverse effects of the spectral noise and retain the most discrimination information of spectrum. Secondly, We use the lasso algorithm for feature selection and extract the features of strongly correlating with the atmospheric parameters. Finally, the features are input to the support vector regression model for estimating the parameters. Because the model has better tolerance to the slight distortion and the noise of the spectrum, the accuracy of the measurement is improved. To evaluate the feasibility of the above scheme, we conduct experiments extensively on the 33 963 pilot surveys spectrums by LAMOST. The accuracy of three atmospheric parameters is log Teff: 0.006 8 dex, log g: 0.155 1 dex

Two-trace two-dimensional (2T2D) correlation spectroscopy - A method for extracting useful information from a pair of spectra

NASA Astrophysics Data System (ADS)

Noda, Isao

2018-05-01

Two-trace two-dimensional (2T2D) correlation spectroscopy, where a pair of spectra are compared as 2D maps by a form of cross correlation analysis, is introduced. In 2T2D, spectral intensity changes of bands arising from the same origin, which cannot change independently of each other, are synchronized. Meanwhile, those arising from different sources may and often do change asynchronously. By taking advantage of this property, one can distinguish and classify a number of contributing bands present in the original pair of spectra in a systematic manner. Highly overlapped neighboring bands originating from different sources can also be identified by the presence of asynchronous cross peaks, thus enhancing the apparent spectral resolution. Computational procedure to obtain 2T2D correlation spectra and their interpretation method, as well as an illustrative description of the basic concept in the vector phase space, are provided. 2T2D spectra may also be viewed as individual building blocks of the generalized 2D correlation spectra derived from a series of more than two spectral data. Some promising application potentials of 2T2D correlation and integration with established advanced 2D correlation techniques are discussed.

Carr-Purcell echo spectra in the studies of lineshape effects. Nonclassical hindered rotation of methyl groups in 1,2,3,4-tetrachloro-9,10-dimethyltriptycene

NASA Astrophysics Data System (ADS)

Bernatowicz, P.; Czerski, I.; Jaźwiński, J.; Szymański, S.

2004-08-01

In the standard NMR spectra, the lineshape patterns produced by a molecular rate process are often poorly structured. When alternative theoretical models of such a process are to be compared, even quantitative lineshape fits may then give inconclusive results. A detailed description is presented of an approach involving fits of the competing models to series of Carr-Purcell echo spectra. Its high discriminative power has already been exploited in a number of cases of practical significance. An explanation is given why it can be superior to methods based on the standard spectra. Its applicability in practice is now illustrated on example of the methyl proton spectra in 1,2,3,4-tetrachloro-9,10-dimethyltriptycene TCDMT. It is shown that, in the echo spectra, the recently discovered effect of nonclassical stochastic reorientation of the methyl group can be identified clearly while it is practically nondiscernible in the standard spectra of TCDMT. This is the first detection of the effect at temperatures above 200 K. It is also shown that in computer-assisted interpretation of exchange-broadened echo spectra, the usual description of the stimulating radiofrequency pulses in terms of rotation operators ought to be replaced by a more realistic pulse model.

A Comparison of the Age-Spectra from Data Assimilation Models

NASA Technical Reports Server (NTRS)

Schoeberl, Mark R.; Douglass, Anne R.; Zhu, Zheng-Xin; Pawson, Steven; Einaudi, Franco (Technical Monitor)

2002-01-01

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.

Comparison of experimental and calculated chiroptical spectra for chiral molecular structure determination.

PubMed

Polavarapu, Prasad L; Covington, Cody L

2014-09-01

For three different chiroptical spectroscopic methods, namely, vibrational circular dichroism (VCD), electronic circular dichroism (ECD), and Raman optical activity (ROA), the measures of similarity of the experimental spectra to the corresponding spectra predicted using quantum chemical theories are summarized. In determining the absolute configuration and/or predominant conformations of chiral molecules, these similarity measures provide numerical estimates of agreement between experimental observations and theoretical predictions. Selected applications illustrating the similarity measures for absorption, circular dichroism, and corresponding dissymmetry factor (DF) spectra, in the case of VCD and ECD, and for Raman, ROA, and circular intensity differential (CID) spectra in the case of ROA, are presented. The analysis of similarity in DF or CID spectra is considered to be much more discerning and accurate than that in absorption (or Raman) and circular dichroism (or ROA) spectra, undertaken individually. © 2014 Wiley Periodicals, Inc.

Surface-Enhanced Hyper-Raman Spectra of Adenine, Guanine, Cytosine, Thymine, and Uracil

PubMed Central

2016-01-01

Using picosecond excitation at 1064 nm, surface-enhanced hyper-Raman scattering (SEHRS) spectra of the nucleobases adenine, guanine, cytosine, thymine, and uracil with two different types of silver nanoparticles were obtained. Comparing the SEHRS spectra with SERS data from the identical samples excited at 532 nm and with known infrared spectra, the major bands in the spectra are assigned. Due to the different selection rules for the one- and two-photon excited Raman scattering, we observe strong variation in relative signal strengths of many molecular vibrations obtained in SEHRS and SERS spectra. The two-photon excited spectra of the nucleobases are found to be very sensitive with respect to molecule–nanoparticle interactions. Using both the SEHRS and SERS data, a comprehensive vibrational characterization of the interaction of nucleobases with silver nanostructures can be achieved. PMID:28077982

Control spectra for Quito

NASA Astrophysics Data System (ADS)

Aguiar, Roberto; Rivas-Medina, Alicia; Caiza, Pablo; Quizanga, Diego

2017-03-01

The Metropolitan District of Quito is located on or very close to segments of reverse blind faults, Puengasí, Ilumbisí-La Bota, Carcelen-El Inca, Bellavista-Catequilla and Tangahuilla, making it one of the most seismically dangerous cities in the world. The city is divided into five areas: south, south-central, central, north-central and north. For each of the urban areas, elastic response spectra are presented in this paper, which are determined by utilizing some of the new models of the Pacific Earthquake Engineering Research Center (PEER) NGA-West2 program. These spectra are calculated considering the maximum magnitude that could be generated by the rupture of each fault segment, and taking into account the soil type that exists at different points of the city according to the Norma Ecuatoriana de la Construcción (2015). Subsequently, the recurrence period of earthquakes of high magnitude in each fault segment is determined from the physical parameters of the fault segments (size of the fault plane and slip rate) and the pattern of recurrence of type Gutenberg-Richter earthquakes with double truncation magnitude (Mmin and Mmax) is used.

Discrimination of petroleum fluorescence spectra.

PubMed

Stelmaszewski, Adam

2007-01-01

This paper presents studies of the total spectra (fluorescence-excitation matrix) of petroleum with regard to the utilization of fluorescence for determining petroleum pollutants. Thorough testing of one group, comprising almost forty lubricating oils in the form of their hexane solutions, points out their discrimination.

Energy Spectra of Very Large Gradual Solar Particle Events

DTIC Science & Technology

2001-01-01

Proceedings of ICRC 2001: 1 c Copernicus Gesellschaft 2001 ICRC 2001 Energy Spectra of Very Large Gradual Solar Particle Events A.J. Tylka 1, C.M.S...Greenbelt, MD 20771, USA 6Department of Astronomy , University of Maryland, College Park, MD 20742 USA Abstract. Energy spectra provide a powerful tool in