A narrow band pattern-matching model of vowel perception

NASA Astrophysics Data System (ADS)

Hillenbrand, James M.; Houde, Robert A.

2003-02-01

The purpose of this paper is to propose and evaluate a new model of vowel perception which assumes that vowel identity is recognized by a template-matching process involving the comparison of narrow band input spectra with a set of smoothed spectral-shape templates that are learned through ordinary exposure to speech. In the present simulation of this process, the input spectra are computed over a sufficiently long window to resolve individual harmonics of voiced speech. Prior to template creation and pattern matching, the narrow band spectra are amplitude equalized by a spectrum-level normalization process, and the information-bearing spectral peaks are enhanced by a ``flooring'' procedure that zeroes out spectral values below a threshold function consisting of a center-weighted running average of spectral amplitudes. Templates for each vowel category are created simply by averaging the narrow band spectra of like vowels spoken by a panel of talkers. In the present implementation, separate templates are used for men, women, and children. The pattern matching is implemented with a simple city-block distance measure given by the sum of the channel-by-channel differences between the narrow band input spectrum (level-equalized and floored) and each vowel template. Spectral movement is taken into account by computing the distance measure at several points throughout the course of the vowel. The input spectrum is assigned to the vowel template that results in the smallest difference accumulated over the sequence of spectral slices. The model was evaluated using a large database consisting of 12 vowels in /hVd/ context spoken by 45 men, 48 women, and 46 children. The narrow band model classified vowels in this database with a degree of accuracy (91.4%) approaching that of human listeners.

Non-Gated Laser Induced Breakdown Spectroscopy Provides a Powerful Segmentation Tool on Concomitant Treatment of Characteristic and Continuum Emission

PubMed Central

Dasari, Ramachandra Rao; Barman, Ishan; Gundawar, Manoj Kumar

2014-01-01

We demonstrate the application of non-gated laser induced breakdown spectroscopy (LIBS) for characterization and classification of organic materials with similar chemical composition. While use of such a system introduces substantive continuum background in the spectral dataset, we show that appropriate treatment of the continuum and characteristic emission results in accurate discrimination of pharmaceutical formulations of similar stoichiometry. Specifically, our results suggest that near-perfect classification can be obtained by employing suitable multivariate analysis on the acquired spectra, without prior removal of the continuum background. Indeed, we conjecture that pre-processing in the form of background removal may introduce spurious features in the signal. Our findings in this report significantly advance the prior results in time-integrated LIBS application and suggest the possibility of a portable, non-gated LIBS system as a process analytical tool, given its simple instrumentation needs, real-time capability and lack of sample preparation requirements. PMID:25084522

Hemicelluloses prior to aspen chemithermomechanical pulping: pre-extraction, separation, and characterization.

PubMed

Liu, Wei; Hou, Qingxi; Mao, Changbin; Yuan, Zhirun; Li, Kecheng

2012-05-16

A portion of hemicelluloses and acetic acid can be pre-extracted with dilute sulfuric acid prior to the aspen chemithermomechanical pulp process. The streams collected from the second press-impregnation stage after acid pre-extraction contain a significant amount of acid pre-extracted hemicelluloses. Most of the total sugars obtained from the pressate were xylan, in which xylan was further hydrolyzed to sugar monomers under the acid pre-extraction condition. To fully understand the characteristics of hemicelluloses yielded prior to pulping, the pre-extracted hemicelluloses were separated and characterized by FT-IR, (1)H NMR, and thermogravimetric analysis in this study. Most of the FT-IR bonds from the hemicelluloses agreed well with the other two spectra of birch xylan and CA0050 xylan, except a new absorption at 1734 cm(-1) contributed to acetyl groups. The hemicelluloses obtained from acid pre-extraction began to decompose significantly at about 225 °C, slightly lower in comparison with organosolv and alkaline hemicelluloses reported in the literature.

Effect of relativity on the ionization spectra of the xenon fluorides XeFn (n=2, 4, 6).

PubMed

Pernpointner, Markus; Cederbaum, Lorenz S

2005-06-01

Noble gas compounds exhibit special chemical bonding situations and have been investigated by various spectroscopic and theoretical techniques. In this work we calculate the ionization spectra of the xenon fluorides (XeF2,XeF4, and XeF6) in the valence and subvalence (down to Xe 4d) areas by application of the recently developed Dirac-Hartree-Fock one-particle propagator technique. In this technique, the relativistic (four-component) and electron correlation effects are computed simultaneously. The xenon compounds show considerable spin-orbit splitting strongly influencing the photoelectron spectrum not reproducible in prior calculations. Comparison to one-component methods is made and the occurring satellite structures are interpreted. The satellite structures can be attributed either to the breakdown of the one-particle picture or to a reflection of intra-atomic and interatomic Auger decay processes within the molecule.

Purification of pharmaceutical preparations using thin-layer chromatography to obtain mass spectra with Direct Analysis in Real Time and accurate mass spectrometry.

PubMed

Wood, Jessica L; Steiner, Robert R

2011-06-01

Forensic analysis of pharmaceutical preparations requires a comparative analysis with a standard of the suspected drug in order to identify the active ingredient. Purchasing analytical standards can be expensive or unattainable from the drug manufacturers. Direct Analysis in Real Time (DART™) is a novel, ambient ionization technique, typically coupled with a JEOL AccuTOF™ (accurate mass) mass spectrometer. While a fast and easy technique to perform, a drawback of using DART™ is the lack of component separation of mixtures prior to ionization. Various in-house pharmaceutical preparations were purified using thin-layer chromatography (TLC) and mass spectra were subsequently obtained using the AccuTOF™- DART™ technique. Utilizing TLC prior to sample introduction provides a simple, low-cost solution to acquiring mass spectra of the purified preparation. Each spectrum was compared against an in-house molecular formula list to confirm the accurate mass elemental compositions. Spectra of purified ingredients of known pharmaceuticals were added to an in-house library for use as comparators for casework samples. Resolving isomers from one another can be accomplished using collision-induced dissociation after ionization. Challenges arose when the pharmaceutical preparation required an optimized TLC solvent to achieve proper separation and purity of the standard. Purified spectra were obtained for 91 preparations and included in an in-house drug standard library. Primary standards would only need to be purchased when pharmaceutical preparations not previously encountered are submitted for comparative analysis. TLC prior to DART™ analysis demonstrates a time efficient and cost saving technique for the forensic drug analysis community. Copyright © 2011 John Wiley & Sons, Ltd. Copyright © 2011 John Wiley & Sons, Ltd.

Characterizing Vaccinium berry Standard Reference Materials by GC-MS using NIST spectral libraries.

PubMed

Lowenthal, Mark S; Andriamaharavo, Nirina R; Stein, Stephen E; Phinney, Karen W

2013-05-01

A gas chromatography-mass spectrometry (GC-MS)-based method was developed for qualitative characterization of metabolites found in Vaccinium fruit (berry) dietary supplement Standard Reference Materials (SRMs). Definitive identifications are provided for 98 unique metabolites determined among six Vaccinium-related SRMs. Metabolites were enriched using an organic liquid/liquid extraction, and derivatized prior to GC-MS analysis. Electron ionization (EI) fragmentation spectra were searched against EI spectra of authentic standards compiled in the National Institute of Standards and Technology's mass spectral libraries, as well as spectra selected from the literature. Metabolite identifications were further validated using a retention index match along with prior probabilities and were compared with results obtained in a previous effort using collision-induced dissociation (CID) MS/MS datasets from liquid chromatography coupled to mass spectrometry experiments. This manuscript describes a nontargeted metabolite profile of Vaccinium materials, compares results among related materials and from orthogonal experimental platforms, and discusses the feasibility and development of using mass spectral library matching for nontargeted metabolite identification.

Improving the analyte ion signal in matrix-assisted laser desorption/ionization imaging mass spectrometry via electrospray deposition by enhancing incorporation of the analyte in the matrix.

PubMed

Malys, Brian J; Owens, Kevin G

2017-05-15

Matrix-assisted laser desorption/ionization (MALDI) is widely used as the ionization method in high-resolution chemical imaging studies that seek to visualize the distribution of analytes within sectioned biological tissues. This work extends the use of electrospray deposition (ESD) to apply matrix with an additional solvent spray to incorporate and homogenize analyte within the matrix overlayer. Analytes and matrix are sequentially and independently applied by ESD to create a sample from which spectra are collected, mimicking a MALDI imaging mass spectrometry (IMS) experiment. Subsequently, an incorporation spray consisting of methanol is applied by ESD to the sample and another set of spectra are collected. The spectra prior to and after the incorporation spray are compared to evaluate the improvement in the analyte signal. Prior to the incorporation spray, samples prepared using α-cyano-4-hydroxycinnamic acid (CHCA) and 2,5-dihydroxybenzoic acid (DHB) as the matrix showed low signal while the sample using sinapinic acid (SA) initially exhibited good signal. Following the incorporation spray, the sample using SA did not show an increase in signal; the sample using DHB showed moderate gain factors of 2-5 (full ablation spectra) and 12-336 (raster spectra), while CHCA samples saw large increases in signal, with gain factors of 14-172 (full ablation spectra) and 148-1139 (raster spectra). The use of an incorporation spray to apply solvent by ESD to a matrix layer already deposited by ESD provides an increase in signal by both promoting incorporation of the analyte within and homogenizing the distribution of the incorporated analyte throughout the matrix layer. Copyright © 2017 John Wiley & Sons, Ltd. Copyright © 2017 John Wiley & Sons, Ltd.

An electron spin resonance study of some gamma-irradiated fruits

NASA Astrophysics Data System (ADS)

Maloney, Darren R.; Tabner, Brian J.; Tabner, Vivienne A.

The ESR spectra of the seeds, skins and stalks of unirradiated and γ-irradiated Chilean white grapes have been obtained and the results compared to those previously reported for Cape black grapes. The high degree of reproducibility of the spectra obtained from the stalks of different varieties of grapes suggest that ESR spectroscopy could form the basis of a viable test to determine their irradiation history. The condition of the stalk prior to irradiation has been found to have little effect on the resulting spectra. The spectra from the stalks, skins and seeds of unirradiated and γ-irradiated apples, peers and cherries have also been examined. Although most of the spectra from irradiated components exhibit extra features, they are sometimes short-lived and restrict the development of ESR as a viable test.

Modeling of LMM-MVV Auger-Auger Coincidence Spectra From Solids

NASA Astrophysics Data System (ADS)

Sundaramoorthy, R.; Weiss, A. H.; Hulbert, S. L.; Bartynski, R. A.

2006-03-01

Atoms that are highly excited due to the presence of a hole in an inner shell often relax via an Auger transition. This auto-ionizing process results in a final state with two or more holes from an Auger cascade. We present results of the direct measurements of the second and third Auger decays in this sequence. We have measured the Mn MVV Auger spectra from a single-crystal sample of MnO in time coincidence with Auger electrons emitted from prior Mn LMM Auger decays and find these to be much wider than the MVV spectrum measured in time coincidence with M core photoelectron emission. We present a model which attributes the increased energy width of the MVV transitions that follow LMM decays to the rearrangement of ``not so innocent'' bystander hole(s) in the valence band. The energetics of the Auger cascade process are modeled mathematically in terms of correlation integral(s) and convolution integral(s) over the valence band density of states. Comparisons with recent Auger-Auger coincidence studies of Ag and Pd will be made. Acknowledgements: Welch Foundation, NSF DMR98-12628, NSF DMR98-01681, and DOE DE-AC02-98CH10886.

"Ask Ernö": a self-learning tool for assignment and prediction of nuclear magnetic resonance spectra.

PubMed

Castillo, Andrés M; Bernal, Andrés; Dieden, Reiner; Patiny, Luc; Wist, Julien

2016-01-01

We present "Ask Ernö", a self-learning system for the automatic analysis of NMR spectra, consisting of integrated chemical shift assignment and prediction tools. The output of the automatic assignment component initializes and improves a database of assigned protons that is used by the chemical shift predictor. In turn, the predictions provided by the latter facilitate improvement of the assignment process. Iteration on these steps allows Ask Ernö to improve its ability to assign and predict spectra without any prior knowledge or assistance from human experts. This concept was tested by training such a system with a dataset of 2341 molecules and their (1)H-NMR spectra, and evaluating the accuracy of chemical shift predictions on a test set of 298 partially assigned molecules (2007 assigned protons). After 10 iterations, Ask Ernö was able to decrease its prediction error by 17 %, reaching an average error of 0.265 ppm. Over 60 % of the test chemical shifts were predicted within 0.2 ppm, while only 5 % still presented a prediction error of more than 1 ppm. Ask Ernö introduces an innovative approach to automatic NMR analysis that constantly learns and improves when provided with new data. Furthermore, it completely avoids the need for manually assigned spectra. This system has the potential to be turned into a fully autonomous tool able to compete with the best alternatives currently available.Graphical abstractSelf-learning loop. Any progress in the prediction (forward problem) will improve the assignment ability (reverse problem) and vice versa.

Isolation and characterisation of the biological repeating unit of cepacian, the exopolysaccharide produced by bacteria of the Burkholderia cepacia complex.

PubMed

Cescutti, Paola; Foschiatti, Michela; Furlanis, Linda; Lagatolla, Cristina; Rizzo, Roberto

2010-07-02

The repeating unit of cepacian, the exopolysaccharide produced by the majority of the microorganisms belonging to the Burkholderia cepacia complex, was isolated from inner bacterial membranes and investigated by mass spectrometry, with and without prior derivatisation. Interpretation of the mass spectra led to the determination of the biological repeating unit primary structure, thus disclosing the nature of the oligosaccharide produced in vivo. Moreover, mass spectra recorded on the native sample revealed that acetyl substitution was very variable, producing a mixture of repeating units containing zero to four acyl groups. At the same time, finding acetylated oligosaccharides showed that binding of these substituents occurred in the cellular periplasmic space, before the polymerisation process took place. In the chromatographic peak containing the repeating unit, oligosaccharides shorter than the repeating unit co-eluted. Mass spectrometric analysis showed that they were biosynthetic intermediates of the repeating unit and further investigation revealed the biosynthetic sequence of cepacian building block. Copyright 2010 Elsevier Ltd. All rights reserved.

Detection and measurement of total ozone from stellar spectra: Paper 2. Historic data from 1935 1942

NASA Astrophysics Data System (ADS)

Griffin, R. E. M.

2005-10-01

Atmospheric ozone columns are derived from historic stellar spectra observed between 1935 and 1942 at Mount Wilson Observatory, California. Comparisons with contemporary measurements in the Arosa database show a generally close correspondence. The results of the analysis indicate that astronomy's archives command considerable potential for investigating the natural levels of ozone and its variability during the decades prior to anthropogenic interference.

Plasma spectroscopy of uranium and tungsten, part 1

NASA Technical Reports Server (NTRS)

Wilkerson, T. D.

1973-01-01

Results of research on uranium and tungsten spectra are summarized. Measurements of visible line spectra and opacities were carried out on shock tube plasmas which, prior to shock compression, were mixtures of rare gases and UF6 or WF6. Opacities were compared to theoretical predictions. Feasibility of light source methods other than the shock tube was explored for future applications in the spectroscopy of heavy metals and ions.

Diagnosing basal cell carcinoma in vivo by near-infrared Raman spectroscopy: a Principal Components Analysis discrimination algorithm

NASA Astrophysics Data System (ADS)

Silveira, Landulfo, Jr.; Silveira, Fabrício L.; Bodanese, Benito; Pacheco, Marcos Tadeu T.; Zângaro, Renato A.

2012-02-01

This work demonstrated the discrimination among basal cell carcinoma (BCC) and normal human skin in vivo using near-infrared Raman spectroscopy. Spectra were obtained in the suspected lesion prior resectional surgery. After tissue withdrawn, biopsy fragments were submitted to histopathology. Spectra were also obtained in the adjacent, clinically normal skin. Raman spectra were measured using a Raman spectrometer (830 nm) with a fiber Raman probe. By comparing the mean spectra of BCC with the normal skin, it has been found important differences in the 800-1000 cm-1 and 1250-1350 cm-1 (vibrations of C-C and amide III, respectively, from lipids and proteins). A discrimination algorithm based on Principal Components Analysis and Mahalanobis distance (PCA/MD) could discriminate the spectra of both tissues with high sensitivity and specificity.

Formation of randomly distributed nano-tubes, -rods and -plates of n-type and p-type bismuth telluride via molecular legation

NASA Astrophysics Data System (ADS)

Ram, Jasa; Ghosal, Partha

2015-08-01

Randomly distributed nanotubes, nanorods and nanoplates of Bi0.5Sb1.5Te3 and Bi2Te2.7Se0.3 ternary compounds have been synthesized via a high yield solvo-thermal process. Prior to solvo-thermal heating at 230 °C for crystallization, we ensured molecular legation in room temperature reaction by complete reduction of precursor materials, dissolved in ethylene glycol and confirmed it by replicating Raman spectra of amorphous and crystalline materials. These nanomaterials have also been characterized using XRD, FE-SEM, EDS and TEM. Possible formation mechanism is also discussed. This single process will enable development of thermoelectric modules and random distribution of diverse morphology will be beneficial in retaining nano-crystallite sizes.

OXSA: An open-source magnetic resonance spectroscopy analysis toolbox in MATLAB.

PubMed

Purvis, Lucian A B; Clarke, William T; Biasiolli, Luca; Valkovič, Ladislav; Robson, Matthew D; Rodgers, Christopher T

2017-01-01

In vivo magnetic resonance spectroscopy provides insight into metabolism in the human body. New acquisition protocols are often proposed to improve the quality or efficiency of data collection. Processing pipelines must also be developed to use these data optimally. Current fitting software is either targeted at general spectroscopy fitting, or for specific protocols. We therefore introduce the MATLAB-based OXford Spectroscopy Analysis (OXSA) toolbox to allow researchers to rapidly develop their own customised processing pipelines. The toolbox aims to simplify development by: being easy to install and use; seamlessly importing Siemens Digital Imaging and Communications in Medicine (DICOM) standard data; allowing visualisation of spectroscopy data; offering a robust fitting routine; flexibly specifying prior knowledge when fitting; and allowing batch processing of spectra. This article demonstrates how each of these criteria have been fulfilled, and gives technical details about the implementation in MATLAB. The code is freely available to download from https://github.com/oxsatoolbox/oxsa.

Automated Lipid A Structure Assignment from Hierarchical Tandem Mass Spectrometry Data

NASA Astrophysics Data System (ADS)

Ting, Ying S.; Shaffer, Scott A.; Jones, Jace W.; Ng, Wailap V.; Ernst, Robert K.; Goodlett, David R.

2011-05-01

Infusion-based electrospray ionization (ESI) coupled to multiple-stage tandem mass spectrometry (MS n ) is a standard methodology for investigating lipid A structural diversity (Shaffer et al. J. Am. Soc. Mass. Spectrom. 18(6), 1080-1092, 2007). Annotation of these MS n spectra, however, has remained a manual, expert-driven process. In order to keep up with the data acquisition rates of modern instruments, we devised a computational method to annotate lipid A MS n spectra rapidly and automatically, which we refer to as hierarchical tandem mass spectrometry (HiTMS) algorithm. As a first-pass tool, HiTMS aids expert interpretation of lipid A MS n data by providing the analyst with a set of candidate structures that may then be confirmed or rejected. HiTMS deciphers the signature ions (e.g., A-, Y-, and Z-type ions) and neutral losses of MS n spectra using a species-specific library based on general prior structural knowledge of the given lipid A species under investigation. Candidates are selected by calculating the correlation between theoretical and acquired MS n spectra. At a false discovery rate of less than 0.01, HiTMS correctly assigned 85% of the structures in a library of 133 manually annotated Francisella tularensis subspecies novicida lipid A structures. Additionally, HiTMS correctly assigned 85% of the structures in a smaller library of lipid A species from Yersinia pestis demonstrating that it may be used across species.

Stationary Crossflow Breakdown due to Mixed Mode Spectra of Secondary Instabilities

NASA Technical Reports Server (NTRS)

Li, Fei; Choudhari, Meelan M.; Duan, Lian

2016-01-01

Numerical simulations are used to study laminar breakdown characteristics associated with stationary crossflow instability in the boundary-layer flow over a subsonic swept-wing configuration. Previous work involving the linear and nonlinear development of individual, fundamental modes of secondary instability waves is extended by considering the role of more complex, yet controlled, spectra of the secondary instability modes. Direct numerical simulations target a mixed mode transition scenario involving the simultaneous presence of Y and Z modes of secondary instability. For the initial amplitudes investigated in this paper, the Y modes are found to play an insignificant role during the onset of transition, in spite of achieving rather large, O(5%), amplitudes of RMS velocity fluctuation prior to transition. Analysis of the numerical simulations shows that this rather surprising finding can be attributed to the fact that the Y modes are concentrated near the top of the crossflow vortex and exert relatively small influence on the Z modes that reside closer to the surface and can lead to transition via nonlinear spreading that does not involve interactions with the Y mode. Finally, secondary instability calculations reveal that subharmonic modes of secondary instability have substantially lower growth rates than those of the fundamental modes, and hence, are less likely to play an important role during the breakdown process involving complex initial spectra.

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.

Optimization of Sample Preparation processes of Bone Material for Raman Spectroscopy.

PubMed

Chikhani, Madelen; Wuhrer, Richard; Green, Hayley

2018-03-30

Raman spectroscopy has recently been investigated for use in the calculation of postmortem interval from skeletal material. The fluorescence generated by samples, which affects the interpretation of Raman data, is a major limitation. This study compares the effectiveness of two sample preparation techniques, chemical bleaching and scraping, in the reduction of fluorescence from bone samples during testing with Raman spectroscopy. Visual assessment of Raman spectra obtained at 1064 nm excitation following the preparation protocols indicates an overall reduction in fluorescence. Results demonstrate that scraping is more effective at resolving fluorescence than chemical bleaching. The scraping of skeletonized remains prior to Raman analysis is a less destructive method and allows for the preservation of a bone sample in a state closest to its original form, which is beneficial in forensic investigations. It is recommended that bone scraping supersedes chemical bleaching as the preferred method for sample preparation prior to Raman spectroscopy. © 2018 American Academy of Forensic Sciences.

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

Line Assignments and Position Measurements in Several Weak CO2 Bands Between 4590/cm and 7930/cm

NASA Technical Reports Server (NTRS)

Giver, L. P.; Kshirsagar, R. J.; Freedman, R. C.; Chackerian, C., Jr.; Wattson, R. B.; Gore, Warren J. (Technical Monitor)

1998-01-01

A substantial set of CO2 spectra from 4500 to 12000/cm has been obtained at Ames with 1500 m path length using a Bomem DA8 FTS. The signal/noise was improved compared to prior spectra obtained in this laboratory by including a filter wheel limiting the band-pass of each spectrum to several hundred per cm. We have measured positions of lines in several weak bands not previously resolved in laboratory spectra. Using our positions and assignments of lines of the Qbranch of the 31103-00001 vibrational band at 4591/cm, we have redetermined the rotational constants for the 31103f levels. Q-branch lines of this band were previously observed, but misassigned, in Venus spectra by Mandin. The current HITRAN values of the rotational constants for this level are incorrect due to the Q-branch misassignments. Our prior measurements of the 21122-00001 vibrational band at 7901/cm were limited to Q-and R-branch lines; with the improved signal/noise of these new spectra we have now measured lines in the weaker P branch. The 21122 (Gv = 790148/cm) levels are known to be perturbed by the 32211 (G(sub v) = 789757/cm) levels; new DND calculations predict that high-J lines of the forbidden 32211-00001 vibrational band 'borrow' intensity from the corresponding transitions of the 21122-00001 band. We have identified such Q- and R-branch transitions of the 32211-00001 band from 26 < J" < 44, based on our position measurements of lines in the 32211-02201 band at 6562/cm.

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

Atanasov, Petar A., E-mail: paatanas@ie.bas.bg; Nedyalkov, Nikolay N.; Valova, Eugenia I.

We present an experimental analysis on surface structuring of polydimethylsiloxane films with UV (263 nm) femtosecond laser pulses, in air. Laser processed areas are analyzed by optical microscopy, SEM, and μ-Raman spectroscopy. The laser-treated sample shows the formation of a randomly nanostructured surface morphology. μ-Raman spectra, carried out at both 514 and 785 nm excitation wavelengths, prior and after laser treatment allow evidencing the changes in the sample structure. The influence of the laser fluence on the surface morphology is studied. Finally, successful electro-less metallization of the laser-processed sample is achieved, even after several months from the laser-treatment contrary to previous observationmore » with nanosecond pulses. Our findings address the effectiveness of fs-laser treatment and chemical metallization of polydimethylsiloxane films with perspective technological interest in micro-fabrication devices for MEMS and nano-electromechanical systems.« less

Using indirect covariance spectra to identify artifact responses in unsymmetrical indirect covariance calculated spectra.

PubMed

Martin, Gary E; Hilton, Bruce D; Blinov, Kirill A; Williams, Antony J

2008-02-01

Several groups of authors have reported studies in the areas of indirect and unsymmetrical indirect covariance NMR processing methods. Efforts have recently focused on the use of unsymmetrical indirect covariance processing methods to combine various discrete two-dimensional NMR spectra to afford the equivalent of the much less sensitive hyphenated 2D NMR experiments, for example indirect covariance (icv)-heteronuclear single quantum coherence (HSQC)-COSY and icv-HSQC-nuclear Overhauser effect spectroscopy (NOESY). Alternatively, unsymmetrical indirect covariance processing methods can be used to combine multiple heteronuclear 2D spectra to afford icv-13C-15N HSQC-HMBC correlation spectra. We now report the use of responses contained in indirect covariance processed HSQC spectra as a means for the identification of artifacts in both indirect covariance and unsymmetrical indirect covariance processed 2D NMR spectra. Copyright (c) 2007 John Wiley & Sons, Ltd.

Towards integrated modelling: full image simulations for WEAVE

NASA Astrophysics Data System (ADS)

Dalton, Gavin; Ham, Sun Jeong; Trager, Scott; Abrams, Don Carlos; Bonifacio, Piercarlo; Aguerri, J. A. L.; Middleton, Kevin; Benn, Chris; Rogers, Kevin; Stuik, Remko; Carrasco, Esperanza; Vallenari, Antonella; Jin, Shoko; Lewis, Jim

2016-08-01

We present an integrated end-end simulation of the spectral images that will be obtained by the weave spectrograph, which aims to include full modelling of all effects from the top of the atmosphere to the detector. These data are based in input spectra from a combination of library spectra and synthetic models, and will be used to provide inputs for an endend test of the full weave data pipeline and archive systems, prior to 1st light of the instrument.

Axial spatial distribution focusing: improving MALDI-TOF/RTOF mass spectrometric performance for high-energy collision-induced dissociation of biomolecules.

PubMed

Belgacem, O; Pittenauer, E; Openshaw, M E; Hart, P J; Bowdler, A; Allmaier, G

2016-02-15

For the last two decades, curved field reflectron technology has been used in matrix-assisted laser desorption/ionization time-of-flight (MALDI-TOF) mass spectrometers, assisting in the generation of post-source-decay (PSD) or collision-induced dissociation (CID) without decelerating precursor ions, producing true high-energy CID spectra. The result was the generation of product ion mass spectra with product ions typical of high-energy (10 keV and beyond) collision processes. The disadvantage of this approach was the lack of resolution in CID spectra resulting from the excess laser energy deposition used to generate those MS/MS spectra. The work presented in this study overcomes this limitation and includes comprehensive examples of high-energy and high-resolution CID MALDI-MS/MS spectra of biomolecules. The devices used in this study are TOF/RTOF instruments equipped with a high-vacuum MALDI ion source. High-resolution and high-energy CID spectra result from the use of axial spatial distribution focusing (ASDF) in combination with curved field reflectron technology. A CID spectrum of the P14 R1 peptide exhibits product ion resolution in excess of 10,000 (FWHM) but at the same time yields typical high-energy product ions such as w- and [y-2]-type ion series. High-energy CID spectra of lipids, exemplified by a glycerophospholipid and triglyceride, demonstrate C-C backbone fragmentation elucidating the presence of a hydroxyl group in addition to double-bond positioning. A complex high mannose carbohydrate (Man)8 (GlcNAc)2 was also studied at 20 keV collision energy and revealed further high-energy product ions with very high resolution, allowing unambiguous detection and characterization of cross-ring cleavage-related ions. This is the first comprehensive study using a MALDI-TOF/RTOF instrument equipped with a curved field reflectron and an ASDF device prior to the reflectron. © 2015 The Authors. Rapid Communications in Mass Spectrometry published by John Wiley & Sons Ltd. © 2015 The Authors. Rapid Communications in Mass Spectrometry published by John Wiley & Sons Ltd.

On-line prediction of the glucose concentration of CHO cell cultivations by NIR and Raman spectroscopy: Comparative scalability test with a shake flask model system.

PubMed

Kozma, Bence; Hirsch, Edit; Gergely, Szilveszter; Párta, László; Pataki, Hajnalka; Salgó, András

2017-10-25

In this study, near-infrared (NIR) and Raman spectroscopy were compared in parallel to predict the glucose concentration of Chinese hamster ovary cell cultivations. A shake flask model system was used to quickly generate spectra similar to bioreactor cultivations therefore accelerating the development of a working model prior to actual cultivations. Automated variable selection and several pre-processing methods were tested iteratively during model development using spectra from six shake flask cultivations. The target was to achieve the lowest error of prediction for the glucose concentration in two independent shake flasks. The best model was then used to test the scalability of the two techniques by predicting spectra of a 10l and a 100l scale bioreactor cultivation. The NIR spectroscopy based model could follow the trend of the glucose concentration but it was not sufficiently accurate for bioreactor monitoring. On the other hand, the Raman spectroscopy based model predicted the concentration of glucose in both cultivation scales sufficiently accurately with an error around 4mM (0.72g/l), that is satisfactory for the on-line bioreactor monitoring purposes of the biopharma industry. Therefore, the shake flask model system was proven to be suitable for scalable spectroscopic model development. Copyright © 2017 Elsevier B.V. All rights reserved.

Robust interferometric imaging via prior-less phase recovery: redundant spacing calibration with generalized-closure phases

NASA Astrophysics Data System (ADS)

Kurien, Binoy G.; Ashcom, Jonathan B.; Shah, Vinay N.; Rachlin, Yaron; Tarokh, Vahid

2017-01-01

Atmospheric turbulence presents a fundamental challenge to Fourier phase recovery in optical interferometry. Typical reconstruction algorithms employ Bayesian inference techniques which rely on prior knowledge of the scene under observation. In contrast, redundant spacing calibration (RSC) algorithms employ redundancy in the baselines of the interferometric array to directly expose the contribution of turbulence, thereby enabling phase recovery for targets of arbitrary and unknown complexity. Traditionally RSC algorithms have been applied directly to single-exposure measurements, which are reliable only at high photon flux in general. In scenarios of low photon flux, such as those arising in the observation of dim objects in space, one must instead rely on time-averaged, atmosphere-invariant quantities such as the bispectrum. In this paper, we develop a novel RSC-based algorithm for prior-less phase recovery in which we generalize the bispectrum to higher order atmosphere-invariants (n-spectra) for improved sensitivity. We provide a strategy for selection of a high-signal-to-noise ratio set of n-spectra using the graph-theoretic notion of the minimum cycle basis. We also discuss a key property of this set (wrap-invariance), which then enables reliable application of standard linear estimation techniques to recover the Fourier phases from the 2π-wrapped n-spectra phases. For validation, we analyse the expected shot-noise-limited performance of our algorithm for both pairwise and Fizeau interferometric architectures, and corroborate this analysis with simulation results showing performance near an atmosphere-oracle Cramer-Rao bound. Lastly, we apply techniques from the field of compressed sensing to perform image reconstruction from the estimated complex visibilities.

A Fast Variant of 1H Spectroscopic U-FLARE Imaging Using Adjusted Chemical Shift Phase Encoding

NASA Astrophysics Data System (ADS)

Ebel, Andreas; Dreher, Wolfgang; Leibfritz, Dieter

2000-02-01

So far, fast spectroscopic imaging (SI) using the U-FLARE sequence has provided metabolic maps indirectly via Fourier transformation (FT) along the chemical shift (CS) dimension and subsequent peak integration. However, a large number of CS encoding steps Nω is needed to cover the spectral bandwidth and to achieve sufficient spectral resolution for peak integration even if the number of resonance lines is small compared to Nω and even if only metabolic images are of interest and not the spectra in each voxel. Other reconstruction algorithms require extensive prior knowledge, starting values, and/or model functions. An adjusted CS phase encoding scheme (APE) can be used to overcome these drawbacks. It incorporates prior knowledge only about the resonance frequencies present in the sample. Thus, Nω can be reduced by a factor of 4 for many 1H in vivo studies while no spectra have to be reconstructed, and no additional user interaction, prior knowledge, starting values, or model function are required. Phantom measurements and in vivo experiments on rat brain have been performed at 4.7 T to test the feasibility of the method for proton SI.

Automatic frequency and phase alignment of in vivo J-difference-edited MR spectra by frequency domain correlation.

PubMed

Wiegers, Evita C; Philips, Bart W J; Heerschap, Arend; van der Graaf, Marinette

2017-12-01

J-difference editing is often used to select resonances of compounds with coupled spins in 1 H-MR spectra. Accurate phase and frequency alignment prior to subtracting J-difference-edited MR spectra is important to avoid artefactual contributions to the edited resonance. In-vivo J-difference-edited MR spectra were aligned by maximizing the normalized scalar product between two spectra (i.e., the correlation over a spectral region). The performance of our correlation method was compared with alignment by spectral registration and by alignment of the highest point in two spectra. The correlation method was tested at different SNR levels and for a broad range of phase and frequency shifts. In-vivo application of the proposed correlation method showed reduced subtraction errors and increased fit reliability in difference spectra as compared with conventional peak alignment. The correlation method and the spectral registration method generally performed equally well. However, better alignment using the correlation method was obtained for spectra with a low SNR (down to ~2) and for relatively large frequency shifts. Our correlation method for simultaneously phase and frequency alignment is able to correct both small and large phase and frequency drifts and also performs well at low SNR levels.

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.

Pre-flight calibration and initial data processing for the ChemCam laser-induced breakdown spectroscopy instrument on the Mars Science Laboratory rover

USGS Publications Warehouse

Wiens, R.C.; Maurice, S.; Lasue, J.; Forni, O.; Anderson, R.B.; Clegg, S.; Bender, S.; Blaney, D.; Barraclough, B.L.; Cousin, A.; DeFlores, L.; Delapp, D.; Dyar, M.D.; Fabre, C.; Gasnault, O.; Lanza, N.; Mazoyer, J.; Melikechi, N.; Meslin, P.-Y.; Newsom, H.; Ollila, A.; Perez, R.; Tokar, R.; Vaniman, D.

2013-01-01

The ChemCam instrument package on the Mars Science Laboratory rover, Curiosity, is the first planetary science instrument to employ laser-induced breakdown spectroscopy (LIBS) to determine the compositions of geological samples on another planet. Pre-processing of the spectra involves subtracting the ambient light background, removing noise, removing the electron continuum, calibrating for the wavelength, correcting for the variable distance to the target, and applying a wavelength-dependent correction for the instrument response. Further processing of the data uses multivariate and univariate comparisons with a LIBS spectral library developed prior to launch as well as comparisons with several on-board standards post-landing. The level-2 data products include semi-quantitative abundances derived from partial least squares regression. A LIBS spectral library was developed using 69 rock standards in the form of pressed powder disks, glasses, and ceramics to minimize heterogeneity on the scale of the observation (350–550 μm dia.). The standards covered typical compositional ranges of igneous materials and also included sulfates, carbonates, and phyllosilicates. The provenance and elemental and mineralogical compositions of these standards are described. Spectral characteristics of this data set are presented, including the size distribution and integrated irradiances of the plasmas, and a proxy for plasma temperature as a function of distance from the instrument. Two laboratory-based clones of ChemCam reside in Los Alamos and Toulouse for the purpose of adding new spectra to the database as the need arises. Sensitivity to differences in wavelength correlation to spectral channels and spectral resolution has been investigated, indicating that spectral registration needs to be within half a pixel and resolution needs to match within 1.5 to 2.6 pixels. Absolute errors are tabulated for derived compositions of each major element in each standard using PLS regression. Sources of errors are investigated and discussed, and methods for improving the analytical accuracy of compositions derived from ChemCam spectra are discussed.

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.

Hyperspectral Feature Detection Onboard the Earth Observing One Spacecraft using Superpixel Segmentation and Endmember Extraction

NASA Technical Reports Server (NTRS)

Thompson, David R.; Bornstein, Benjamin; Bue, Brian D.; Tran, Daniel Q.; Chien, Steve A.; Castano, Rebecca

2012-01-01

We present a demonstration of onboard hyperspectral image processing with the potential to reduce mission downlink requirements. The system detects spectral endmembers and then uses them to map units of surface material. This summarizes the content of the scene, reveals spectral anomalies warranting fast response, and reduces data volume by two orders of magnitude. We have integrated this system into the Autonomous Science craft Experiment for operational use onboard the Earth Observing One (EO-1) Spacecraft. The system does not require prior knowledge about spectra of interest. We report on a series of trial overflights in which identical spacecraft commands are effective for autonomous spectral discovery and mapping for varied target features, scenes and imaging conditions.

Energy-gap spectroscopy of superconductors using a tunneling microscope

NASA Technical Reports Server (NTRS)

Le Duc, H. G.; Kaiser, W. J.; Stern, J. A.

1987-01-01

A unique scanning tunneling microscope (STM) system has been developed for spectroscopy of the superconducting energy gap. High-resolution control of tunnel current and voltage allows for measurement of superconducting properties at tunnel resistance levels 100-1000 greater than that achieved in prior work. The previously used STM methods for superconductor spectroscopy are compared to those developed for the work reported here. Superconducting energy-gap spectra are reported for three superconductors, Pb, PbBi, and NbN, over a range of tunnel resistance. The measured spectra are compared directly to theory.

Synchrotron WAXS and XANES studies of silica (SiO2) powders synthesized from Indonesian natural sands

NASA Astrophysics Data System (ADS)

Muchlis, Khairanissa; Aini Fauziyah, Nur; Soontaranon, Siriwat; Limpirat, Wanwisa; Pratapa, Suminar

2017-01-01

In this study, we have investigated polymorphic silica (SiO2) powders using, Wide Angle X-ray Scattering (WAXS) and X-Ray Absorption Near Edge Spectroscopy (XANES), laboratory X-Ray Diffraction (XRD) instruments. The WAXS and XANES spectra were collected using synchrotron radiation at Synchrotron Light Research Institute (SLRI), Nakhon Ratchasima, Thailand. The silica powders were obtained by processing silica sand from Tanah Laut, South Kalimantan, Indonesia. Purification process of silica sand was done by magnetic separation and immersion with HCl. The purification step was needed to reduce impurity or undesirable non Si elements. Three polymorphs of silica were produced, i.e. amorphous phase (A), quartz (B), and cristobalite (C). WAXS profile for each phase was presented in terms of intensity vs. 2θ prior to analyses. Both XRD (λCuKα=1.54056 Å) and WAXS (λ=1.09 Å) patttern show that (1) A sample contains no crystallites, (2) B sample is monophasic, contains only quartz, and (3) C sample contains cristobalite and trydimite. XRD quantitative analysis using Rietica gave 98,8 wt% cristobalite, while the associated WAXS data provided 98.7 wt% cristobalite. Si K-edge XANES spectra were measured at energy range 1840 to 1920 eV. Qualitatively, the pre-edge and edge features for all phases are similar, but their main peaks in the post-edge region are different.

Autistic traits, but not schizotypy, predict increased weighting of sensory information in Bayesian visual integration.

PubMed

Karvelis, Povilas; Seitz, Aaron R; Lawrie, Stephen M; Seriès, Peggy

2018-05-14

Recent theories propose that schizophrenia/schizotypy and autistic spectrum disorder are related to impairments in Bayesian inference that is, how the brain integrates sensory information (likelihoods) with prior knowledge. However existing accounts fail to clarify: (i) how proposed theories differ in accounts of ASD vs. schizophrenia and (ii) whether the impairments result from weaker priors or enhanced likelihoods. Here, we directly address these issues by characterizing how 91 healthy participants, scored for autistic and schizotypal traits, implicitly learned and combined priors with sensory information. This was accomplished through a visual statistical learning paradigm designed to quantitatively assess variations in individuals' likelihoods and priors. The acquisition of the priors was found to be intact along both traits spectra. However, autistic traits were associated with more veridical perception and weaker influence of expectations. Bayesian modeling revealed that this was due, not to weaker prior expectations, but to more precise sensory representations. © 2018, Karvelis et al.

Tumor cell differentiation by label-free microscopy

NASA Astrophysics Data System (ADS)

Schneckenburger, Herbert; Weber, Petra; Wagner, Michael

2013-05-01

Autofluorescence and Raman measurements of U251-MG glioblastoma cells prior and subsequent to activation of tumor suppressor genes are compared. While phase contrast images and fluorescence intensity patterns of the tumor (control) cells and the less malignant cells are similar, differences can be deduced from fluorescence spectra and nanosecond decay times. In particular, upon excitation around 375nm, the fluorescence ratio of the protein bound and the free coenzyme NADH depends on the state of malignancy and reflects different cytoplasmic (including lysosomal) and mitochondrial contributions. Slight differences are also observed in the Raman spectra of these cell lines, mainly originating from small granules (lysosomes) surrounding the cell nucleus. While larger numbers of fluorescence and Raman spectra are evaluated by multivariate statistical methods, additional information is obtained from spectral images and fluorescence lifetime images (FLIM).

The application of electrochemical impedance spectroscopy for characterizing the degradation of Ni(OH)2/NiOOH electrodes

NASA Technical Reports Server (NTRS)

Macdonald, D. D.; Pound, B. G.; Lenhart, S. J.

1989-01-01

Electrochemical impedance spectra of rolled and bonded and sintered porous nickel battery electrodes were recorded periodically during charge/discharge cycling in concentrated KOH solution at various temperatures. A transmission line model (TLM) was adopted to represent the impedance of the porous electrodes, and various model parameters were adjusted in a curve fitting routine to reproduce the experimental impedances. Degradation processes for rolled and bonded electrodes were deduced from changes in model parameters with electrode cycling time. In developing the TLM, impedance spectra of planar (non-porous) electrodes were used to represent the pore wall and backing plate interfacial impedances. These data were measured over a range of potentials and temperatures, and an equivalent circuit model was adopted to represent the planar electrode data. Cyclic voltammetry was used to study the characteristics of the oxygen evolution reaction on planar nickel electrodes during charging, since oxygen evolution can affect battery electrode charging efficiency and ultimately electrode cycle life if the overpotential for oxygen evolution is sufficiently low. Transmission line modeling results suggest that porous rolled and bonded nickel electrodes undergo restructuring during charge/discharge cycling prior to failure.

Effect of substrate choice and tissue type on tissue preparation for spectral histopathology by Raman microspectroscopy.

PubMed

Fullwood, Leanne M; Griffiths, Dave; Ashton, Katherine; Dawson, Timothy; Lea, Robert W; Davis, Charles; Bonnier, Franck; Byrne, Hugh J; Baker, Matthew J

2014-01-21

Raman spectroscopy is a non-destructive, non-invasive, rapid and economical technique which has the potential to be an excellent method for the diagnosis of cancer and understanding disease progression through retrospective studies of archived tissue samples. Historically, biobanks are generally comprised of formalin fixed paraffin preserved tissue and as a result these specimens are often used in spectroscopic research. Tissue in this state has to be dewaxed prior to Raman analysis to reduce paraffin contributions in the spectra. However, although the procedures are derived from histopathological clinical practice, the efficacy of the dewaxing procedures that are currently employed is questionable. Ineffective removal of paraffin results in corruption of the spectra and previous experiments have shown that the efficacy can depend on the dewaxing medium and processing time. The aim of this study was to investigate the influence of commonly used spectroscopic substrates (CaF2, Spectrosil quartz and low-E slides) and the influence of different histological tissue types (normal, cancerous and metastatic) on tissue preparation and to assess their use for spectral histopathology. Results show that CaF2 followed by Spectrosil contribute the least to the spectral background. However, both substrates retain paraffin after dewaxing. Low-E substrates, which exhibit the most intense spectral background, do not retain wax and resulting spectra are not affected by paraffin peaks. We also show a disparity in paraffin retention depending upon the histological identity of the tissue with abnormal tissue retaining more paraffin than normal.

Modeling Photo-multiplier Gain and Regenerating Pulse Height Data for Application Development

NASA Astrophysics Data System (ADS)

Aspinall, Michael D.; Jones, Ashley R.

2018-01-01

Systems that adopt organic scintillation detector arrays often require a calibration process prior to the intended measurement campaign to correct for significant performance variances between detectors within the array. These differences exist because of low tolerances associated with photo-multiplier tube technology and environmental influences. Differences in detector response can be corrected for by adjusting the supplied photo-multiplier tube voltage to control its gain and the effect that this has on the pulse height spectra from a gamma-only calibration source with a defined photo-peak. Automated methods that analyze these spectra and adjust the photo-multiplier tube bias accordingly are emerging for hardware that integrate acquisition electronics and high voltage control. However, development of such algorithms require access to the hardware, multiple detectors and calibration source for prolonged periods, all with associated constraints and risks. In this work, we report on a software function and related models developed to rescale and regenerate pulse height data acquired from a single scintillation detector. Such a function could be used to generate significant and varied pulse height data that can be used to integration-test algorithms that are capable of automatically response matching multiple detectors using pulse height spectra analysis. Furthermore, a function of this sort removes the dependence on multiple detectors, digital analyzers and calibration source. Results show a good match between the real and regenerated pulse height data. The function has also been used successfully to develop auto-calibration algorithms.

Spectroscopic investigation on the energy transfer process in photosynthetic apparatus of cyanobacteria

NASA Astrophysics Data System (ADS)

Li, Ye; Wang, Bei; Ai, Xi-Cheng; Zhang, Xing-Kang; Zhao, Jing-Quan; Jiang, Li-Jin

2004-06-01

In this work, we employ cyanobacteria, Spirulina platensis, and separate their photosynthetic apparatus, phycobilisome (PBS), thylakoid membrane and phycobilisome-thylakoid membrane complex. The steady state absorption spectra, fluorescence spectra and corresponding deconvoluted spectra and picosecond time-resolved spectra are used to investigate the energy transfer process in phycobilisome-thylakoid membrane complex. The results on steady state spectra show chlorophylls of the photosystem II are able to transfer excitation energy to phycobilisome with Chl a molecules selectively excited. The decomposition of the steady state spectra further suggest the uphill energy transfer originate from chlorophylls of photosystem II to cores of phycobilisome, while rods and cores of phycobilisome cannot receive energy from the chlorophylls of photosystem I. The time constant for the back energy transfer process is 18 ps.

Temporal and vertical variability in optical properties of New England shelf waters during late summer and spring

NASA Astrophysics Data System (ADS)

Sosik, Heidi M.; Green, Rebecca E.; Pegau, W. Scott; Roesler, Collin S.

2001-05-01

Relationships between optical and physical properties were examined on the basis of intensive sampling at a site on the New England continental shelf during late summer 1996 and spring 1997. During both seasons, particles were found to be the primary source of temporal and vertical variability in optical properties since light absorption by dissolved material, though significant in magnitude, was relatively constant. Within the particle pool, changes in phytoplankton were responsible for much of the observed optical variability. Physical processes associated with characteristic seasonal patterns in stratification and mixing contributed to optical variability mostly through effects on phytoplankton. An exception to this generalization occurred during summer as the passage of a hurricane led to a breakdown in stratification and substantial resuspension of nonphytoplankton particulate material. Prior to the hurricane, conditions in summer were highly stratified with subsurface maxima in absorption and scattering coefficients. In spring, stratification was much weaker but increased over the sampling period, and a modest phytoplankton bloom caused surface layer maxima in absorption and scattering coefficients. These seasonal differences in the vertical distribution of inherent optical properties were evident in surface reflectance spectra, which were elevated and shifted toward blue wavelengths in the summer. Some seasonal differences in optical properties, including reflectance spectra, suggest that a significant shift toward a smaller particle size distribution occurred in summer. Shorter timescale optical variability was consistent with a variety of influences including episodic events such as the hurricane, physical processes associated with shelfbreak frontal dynamics, biological processes such as phytoplankton growth, and horizontal patchiness combined with water mass advection.

A quantitative model for transforming reflectance spectra into the Munsell color space using cone sensitivity functions and opponent process weights.

PubMed

D'Andrade, Roy G; Romney, A Kimball

2003-05-13

This article presents a computational model of the process through which the human visual system transforms reflectance spectra into perceptions of color. Using physical reflectance spectra data and standard human cone sensitivity functions we describe the transformations necessary for predicting the location of colors in the Munsell color space. These transformations include quantitative estimates of the opponent process weights needed to transform cone activations into Munsell color space coordinates. Using these opponent process weights, the Munsell position of specific colors can be predicted from their physical spectra with a mean correlation of 0.989.

Detection and measurement of total ozone from stellar spectra: Paper 2. Historic data from 1935-1942

NASA Astrophysics Data System (ADS)

Griffin, R. E. M.

2006-06-01

Atmospheric ozone columns are derived from historic stellar spectra observed between 1935 and 1942 at Mount Wilson Observatory, California. Comparisons with contemporary measurements in the Arosa database show a generally close correspondence, while a similar comparison with more sparse data from Table Mountain reveals a difference of ~15-20%, as has also been found by other researches of the latter data. The results of the analysis indicate that astronomy's archives command considerable potential for investigating the natural levels of ozone and its variability during the decades prior to anthropogenic interference.

Gallium arsenide (GaAs) (001) after sublimation of arsenic (As) thin-film cap, by XPS

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

Engelhard, Mark H.; Lyubinetsky, Andre; Baer, Don R.

2016-12-01

Survey and high energy resolution spectra are reported for MBE grown GaAs (001) that had been capped with As. The As cap was removed by heating in situ prior to analysis. The current data expands upon the spectral regions previously reported in Surface Science Spectra. High energy resolution spectral features reported include: 2p, 3s, 3p, 3d, and L3M45M45 peaks for As; 2p, 3s, 3p, 3d, and L3M45M45 peaks for Ga; and the valance band region.

A new hybrid double divisor ratio spectra method for the analysis of ternary mixtures

NASA Astrophysics Data System (ADS)

Youssef, Rasha M.; Maher, Hadir M.

2008-10-01

A new spectrophotometric method was developed for the simultaneous determination of ternary mixtures, without prior separation steps. This method is based on convolution of the double divisor ratio spectra, obtained by dividing the absorption spectrum of the ternary mixture by a standard spectrum of two of the three compounds in the mixture, using combined trigonometric Fourier functions. The magnitude of the Fourier function coefficients, at either maximum or minimum points, is related to the concentration of each drug in the mixture. The mathematical explanation of the procedure is illustrated. The method was applied for the assay of a model mixture consisting of isoniazid (ISN), rifampicin (RIF) and pyrazinamide (PYZ) in synthetic mixtures, commercial tablets and human urine samples. The developed method was compared with the double divisor ratio spectra derivative method (DDRD) and derivative ratio spectra-zero-crossing method (DRSZ). Linearity, validation, accuracy, precision, limits of detection, limits of quantitation, and other aspects of analytical validation are included in the text.

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

Liu, Yu-Qian; Modjaz, Maryam; Bianco, Federica B.

Using the largest spectroscopic data set of stripped-envelope core-collapse supernovae (stripped SNe), we present a systematic investigation of spectral properties of Type IIb SNe (SNe IIb), Type Ib SNe (SNe Ib), and Type Ic SNe (SNe Ic). Prior studies have been based on individual objects or small samples. Here, we analyze 242 spectra of 14 SNe IIb, 262 spectra of 21 SNe Ib, and 207 spectra of 17 SNe Ic based on the stripped SN data set of Modjaz et al. and other published spectra of individual SNe. Each SN in our sample has a secure spectroscopic ID, a datemore » of V -band maximum light, and most have multiple spectra at different phases. We analyze these spectra as a function of subtype and phase in order to improve the SN identification scheme and constrain the progenitors of different kinds of stripped SNe. By comparing spectra of SNe IIb with those of SNe Ib, we find that the strength of H α can be used to quantitatively differentiate between these two subtypes at all epochs. Moreover, we find a continuum in observational properties between SNe IIb and Ib. We address the question of hidden He in SNe Ic by comparing our observations with predictions from various models that either include hidden He or in which He has been burnt. Our results favor the He-free progenitor models for SNe Ic. Finally, we construct continuum-divided average spectra as a function of subtype and phase to quantify the spectral diversity of the different types of stripped SNe.« less

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.

Photochemical isomerizations of thiosemicarbazide, a matrix isolation study.

PubMed

Rostkowska, Hanna; Lapinski, Leszek; Kozankiewicz, Boleslaw; Nowak, Maciej J

2012-10-11

Two thione conformers of monomeric thiosemicarbazide were trapped from the gas phase into a low-temperature Ar matrix. A phototransformation converting the less stable form of the compound into the most stable conformer was induced by irradiation with near-IR (λ = 1462 nm) or UV (λ > 320 nm) light. This photoeffect allowed separation of the IR spectra of the observed thione forms. The structures of both observed isomers were identified by comparison of the separated experimental IR spectra with the spectra theoretically predicted for two most stable forms of the compound. The population ratio of the two conformers in an Ar matrix, prior to any irradiation, was estimated to be equal ≈2:1. Irradiation of matrix-isolated thiosemicarbazide with shorter-wavelength UV (λ > 270 nm) light induced a phototautomeric reaction generating thiol forms of the compound.

Reconstruction of signals with unknown spectra in information field theory with parameter uncertainty

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

Ensslin, Torsten A.; Frommert, Mona

2011-05-15

The optimal reconstruction of cosmic metric perturbations and other signals requires knowledge of their power spectra and other parameters. If these are not known a priori, they have to be measured simultaneously from the same data used for the signal reconstruction. We formulate the general problem of signal inference in the presence of unknown parameters within the framework of information field theory. To solve this, we develop a generic parameter-uncertainty renormalized estimation (PURE) technique. As a concrete application, we address the problem of reconstructing Gaussian signals with unknown power-spectrum with five different approaches: (i) separate maximum-a-posteriori power-spectrum measurement and subsequentmore » reconstruction, (ii) maximum-a-posteriori reconstruction with marginalized power-spectrum, (iii) maximizing the joint posterior of signal and spectrum, (iv) guessing the spectrum from the variance in the Wiener-filter map, and (v) renormalization flow analysis of the field-theoretical problem providing the PURE filter. In all cases, the reconstruction can be described or approximated as Wiener-filter operations with assumed signal spectra derived from the data according to the same recipe, but with differing coefficients. All of these filters, except the renormalized one, exhibit a perception threshold in case of a Jeffreys prior for the unknown spectrum. Data modes with variance below this threshold do not affect the signal reconstruction at all. Filter (iv) seems to be similar to the so-called Karhune-Loeve and Feldman-Kaiser-Peacock estimators for galaxy power spectra used in cosmology, which therefore should also exhibit a marginal perception threshold if correctly implemented. We present statistical performance tests and show that the PURE filter is superior to the others, especially if the post-Wiener-filter corrections are included or in case an additional scale-independent spectral smoothness prior can be adopted.« less

Improved Constraints on Cosmology and Foregrounds from BICEP2 and Keck Array Cosmic Microwave Background Data with Inclusion of 95 GHz Band.

PubMed

Ade, P A R; Ahmed, Z; Aikin, R W; Alexander, K D; Barkats, D; Benton, S J; Bischoff, C A; Bock, J J; Bowens-Rubin, R; Brevik, J A; Buder, I; Bullock, E; Buza, V; Connors, J; Crill, B P; Duband, L; Dvorkin, C; Filippini, J P; Fliescher, S; Grayson, J; Halpern, M; Harrison, S; Hilton, G C; Hui, H; Irwin, K D; Karkare, K S; Karpel, E; Kaufman, J P; Keating, B G; Kefeli, S; Kernasovskiy, S A; Kovac, J M; Kuo, C L; Leitch, E M; Lueker, M; Megerian, K G; Netterfield, C B; Nguyen, H T; O'Brient, R; Ogburn, R W; Orlando, A; Pryke, C; Richter, S; Schwarz, R; Sheehy, C D; Staniszewski, Z K; Steinbach, B; Sudiwala, R V; Teply, G P; Thompson, K L; Tolan, J E; Tucker, C; Turner, A D; Vieregg, A G; Weber, A C; Wiebe, D V; Willmert, J; Wong, C L; Wu, W L K; Yoon, K W

2016-01-22

We present results from an analysis of all data taken by the BICEP2 and Keck Array cosmic microwave background (CMB) polarization experiments up to and including the 2014 observing season. This includes the first Keck Array observations at 95 GHz. The maps reach a depth of 50 nK deg in Stokes Q and U in the 150 GHz band and 127 nK deg in the 95 GHz band. We take auto- and cross-spectra between these maps and publicly available maps from WMAP and Planck at frequencies from 23 to 353 GHz. An excess over lensed ΛCDM is detected at modest significance in the 95×150 BB spectrum, and is consistent with the dust contribution expected from our previous work. No significant evidence for synchrotron emission is found in spectra such as 23×95, or for correlation between the dust and synchrotron sky patterns in spectra such as 23×353. We take the likelihood of all the spectra for a multicomponent model including lensed ΛCDM, dust, synchrotron, and a possible contribution from inflationary gravitational waves (as parametrized by the tensor-to-scalar ratio r) using priors on the frequency spectral behaviors of dust and synchrotron emission from previous analyses of WMAP and Planck data in other regions of the sky. This analysis yields an upper limit r_{0.05}<0.09 at 95% confidence, which is robust to variations explored in analysis and priors. Combining these B-mode results with the (more model-dependent) constraints from Planck analysis of CMB temperature plus baryon acoustic oscillations and other data yields a combined limit r_{0.05}<0.07 at 95% confidence. These are the strongest constraints to date on inflationary gravitational waves.

Radiometric and spectral stray light correction for the portable remote imaging spectrometer (PRISM) coastal ocean sensor

NASA Astrophysics Data System (ADS)

Haag, Justin M.; Van Gorp, Byron E.; Mouroulis, Pantazis; Thompson, David R.

2017-09-01

The airborne Portable Remote Imaging Spectrometer (PRISM) instrument is based on a fast (F/1.8) Dyson spectrometer operating at 350-1050 nm and a two-mirror telescope combined with a Teledyne HyViSI 6604A detector array. Raw PRISM data contain electronic and optical artifacts that must be removed prior to radiometric calibration. We provide an overview of the process transforming raw digital numbers to calibrated radiance values. Electronic panel artifacts are first corrected using empirical relationships developed from laboratory data. The instrument spectral response functions (SRF) are reconstructed using a measurement-based optimization technique. Removal of SRF effects from the data improves retrieval of true spectra, particularly in the typically low-signal near-ultraviolet and near-infrared regions. As a final step, radiometric calibration is performed using corrected measurements of an object of known radiance. Implementation of the complete calibration procedure maximizes data quality in preparation for subsequent processing steps, such as atmospheric removal and spectral signature classification.

FoodPro: A Web-Based Tool for Evaluating Covariance and Correlation NMR Spectra Associated with Food Processes

PubMed Central

Chikayama, Eisuke; Yamashina, Ryo; Komatsu, Keiko; Tsuboi, Yuuri; Sakata, Kenji; Kikuchi, Jun; Sekiyama, Yasuyo

2016-01-01

Foods from agriculture and fishery products are processed using various technologies. Molecular mixture analysis during food processing has the potential to help us understand the molecular mechanisms involved, thus enabling better cooking of the analyzed foods. To date, there has been no web-based tool focusing on accumulating Nuclear Magnetic Resonance (NMR) spectra from various types of food processing. Therefore, we have developed a novel web-based tool, FoodPro, that includes a food NMR spectrum database and computes covariance and correlation spectra to tasting and hardness. As a result, FoodPro has accumulated 236 aqueous (extracted in D2O) and 131 hydrophobic (extracted in CDCl3) experimental bench-top 60-MHz NMR spectra, 1753 tastings scored by volunteers, and 139 hardness measurements recorded by a penetrometer, all placed into a core database. The database content was roughly classified into fish and vegetable groups from the viewpoint of different spectrum patterns. FoodPro can query a user food NMR spectrum, search similar NMR spectra with a specified similarity threshold, and then compute estimated tasting and hardness, covariance, and correlation spectra to tasting and hardness. Querying fish spectra exemplified specific covariance spectra to tasting and hardness, giving positive covariance for tasting at 1.31 ppm for lactate and 3.47 ppm for glucose and a positive covariance for hardness at 3.26 ppm for trimethylamine N-oxide. PMID:27775560

FoodPro: A Web-Based Tool for Evaluating Covariance and Correlation NMR Spectra Associated with Food Processes.

PubMed

Chikayama, Eisuke; Yamashina, Ryo; Komatsu, Keiko; Tsuboi, Yuuri; Sakata, Kenji; Kikuchi, Jun; Sekiyama, Yasuyo

2016-10-19

Foods from agriculture and fishery products are processed using various technologies. Molecular mixture analysis during food processing has the potential to help us understand the molecular mechanisms involved, thus enabling better cooking of the analyzed foods. To date, there has been no web-based tool focusing on accumulating Nuclear Magnetic Resonance (NMR) spectra from various types of food processing. Therefore, we have developed a novel web-based tool, FoodPro, that includes a food NMR spectrum database and computes covariance and correlation spectra to tasting and hardness. As a result, FoodPro has accumulated 236 aqueous (extracted in D₂O) and 131 hydrophobic (extracted in CDCl₃) experimental bench-top 60-MHz NMR spectra, 1753 tastings scored by volunteers, and 139 hardness measurements recorded by a penetrometer, all placed into a core database. The database content was roughly classified into fish and vegetable groups from the viewpoint of different spectrum patterns. FoodPro can query a user food NMR spectrum, search similar NMR spectra with a specified similarity threshold, and then compute estimated tasting and hardness, covariance, and correlation spectra to tasting and hardness. Querying fish spectra exemplified specific covariance spectra to tasting and hardness, giving positive covariance for tasting at 1.31 ppm for lactate and 3.47 ppm for glucose and a positive covariance for hardness at 3.26 ppm for trimethylamine N -oxide.

Analysis of fingerprints features of infrared spectra of various processed products of Radix Aconiti kusnezoffii

NASA Astrophysics Data System (ADS)

Tu-ya; Yang, Ping; Sun, Su-qin; Zhou, Qun; Bao, Xiao-hua; Noda, Isao

2010-06-01

Fourier-transform infrared spectroscopy (FTIR) and two-dimensional correlation infrared spectroscopy (2D-IR)) are employed to analyze various processed products and ether extracts of Radix Aconiti kusnezoffii. There is a resemblance among the spectra of different processed products. The major difference lies in the absorption peak at 1641 cm -1 in the IR spectra, which reflects the transformation of raw aconite to the processed products. There are distinctive differences in the absorption peaks in the range of 1800-1500 cm -1 in the second derivative spectra, which has better resolution, of different processed products. 2D-IR spectra, which elevate the resolution further, can present even more differences among the products in the range of 1800-800 cm -1. Analysis of ether extracts of various processed products proves that there are alcohols, esters, carboxylic acids or ketones in all of them. However, their contents in different samples have obvious differences. With the advantages of high resolution, high-speed and convenience, IR can quickly and precisely distinguish various processed products of Radix A. kusnezoffii, and can be applied to predict the tendency of transformation of the complicated chemical mixture systems under heat perturbation.

A Fast Smoothing Algorithm for Post-Processing of Surface Reflectance Spectra Retrieved from Airborne Imaging Spectrometer Data

PubMed Central

Gao, Bo-Cai; Liu, Ming

2013-01-01

Surface reflectance spectra retrieved from remotely sensed hyperspectral imaging data using radiative transfer models often contain residual atmospheric absorption and scattering effects. The reflectance spectra may also contain minor artifacts due to errors in radiometric and spectral calibrations. We have developed a fast smoothing technique for post-processing of retrieved surface reflectance spectra. In the present spectral smoothing technique, model-derived reflectance spectra are first fit using moving filters derived with a cubic spline smoothing algorithm. A common gain curve, which contains minor artifacts in the model-derived reflectance spectra, is then derived. This gain curve is finally applied to all of the reflectance spectra in a scene to obtain the spectrally smoothed surface reflectance spectra. Results from analysis of hyperspectral imaging data collected with the Airborne Visible/Infrared Imaging Spectrometer (AVIRIS) data are given. Comparisons between the smoothed spectra and those derived with the empirical line method are also presented. PMID:24129022

The temporal evolution process from fluorescence bleaching to clean Raman spectra of single solid particles optically trapped in air

NASA Astrophysics Data System (ADS)

Gong, Zhiyong; Pan, Yong-Le; Videen, Gorden; Wang, Chuji

2017-12-01

We observe the entire temporal evolution process of fluorescence and Raman spectra of single solid particles optically trapped in air. The spectra initially contain strong fluorescence with weak Raman peaks, then the fluorescence was bleached within seconds, and finally only the clean Raman peaks remain. We construct an optical trap using two counter-propagating hollow beams, which is able to stably trap both absorbing and non-absorbing particles in air, for observing such temporal processes. This technique offers a new method to study dynamic changes in the fluorescence and Raman spectra from a single optically trapped particle in air.

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.

GW LIBRAE: STILL HOT EIGHT YEARS POST-OUTBURST

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

Szkody, Paula; Mukadam, Anjum S.; Gänsicke, Boris T.

We report continued Hubble Space Telescope ( HST ) ultraviolet spectra and ground-based optical photometry and spectroscopy of GW Librae eight years after its largest known dwarf nova outburst in 2007. This represents the longest cooling timescale measured for any dwarf nova. The spectra reveal that the white dwarf still remains about 3000 K hotter than its quiescent value. Both ultraviolet and optical light curves show a short period of 364–373 s, similar to one of the non-radial pulsation periods present for years prior to the outburst, and with a similar large UV/optical amplitude ratio. A large modulation at amore » period of 2 hr (also similar to that observed prior to outburst) is present in the optical data preceding and during the HST observations, but the satellite observation intervals did not cover the peaks of the optical modulation, and so it is not possible to determine its corresponding UV amplitude. The similarity of the short and long periods to quiescent values implies that the pulsating, fast spinning white dwarf in GW Lib may finally be nearing its quiescent configuration.« less

Effective field theory of cosmic acceleration: Constraining dark energy with CMB data

NASA Astrophysics Data System (ADS)

Raveri, Marco; Hu, Bin; Frusciante, Noemi; Silvestri, Alessandra

2014-08-01

We introduce EFTCAMB/EFTCosmoMC as publicly available patches to the commonly used camb/CosmoMC codes. We briefly describe the structure of the codes, their applicability and main features. To illustrate the use of these patches, we obtain constraints on parametrized pure effective field theory and designer f(R) models, both on ΛCDM and wCDM background expansion histories, using data from Planck temperature and lensing potential spectra, WMAP low-ℓ polarization spectra (WP), and baryon acoustic oscillations (BAO). Upon inspecting the theoretical stability of the models on the given background, we find nontrivial parameter spaces that we translate into viability priors. We use different combinations of data sets to show their individual effects on cosmological and model parameters. Our data analysis results show that, depending on the adopted data sets, in the wCDM background case these viability priors could dominate the marginalized posterior distributions. Interestingly, with Planck +WP+BAO+lensing data, in f(R) gravity models, we get very strong constraints on the constant dark energy equation of state, w0∈(-1,-0.9997) (95% C.L.).

Simultaneous determination of mebeverine hydrochloride and chlordiazepoxide in their binary mixture using novel univariate spectrophotometric methods via different manipulation pathways.

PubMed

Lotfy, Hayam M; Fayez, Yasmin M; Michael, Adel M; Nessim, Christine K

2016-02-15

Smart, sensitive, simple and accurate spectrophotometric methods were developed and validated for the quantitative determination of a binary mixture of mebeverine hydrochloride (MVH) and chlordiazepoxide (CDZ) without prior separation steps via different manipulating pathways. These pathways were applied either on zero order absorption spectra namely, absorbance subtraction (AS) or based on the recovered zero order absorption spectra via a decoding technique namely, derivative transformation (DT) or via ratio spectra namely, ratio subtraction (RS) coupled with extended ratio subtraction (EXRS), spectrum subtraction (SS), constant multiplication (CM) and constant value (CV) methods. The manipulation steps applied on the ratio spectra are namely, ratio difference (RD) and amplitude modulation (AM) methods or applying a derivative to these ratio spectra namely, derivative ratio (DD(1)) or second derivative (D(2)). Finally, the pathway based on the ratio spectra of derivative spectra is namely, derivative subtraction (DS). The specificity of the developed methods was investigated by analyzing the laboratory mixtures and was successfully applied for their combined dosage form. The proposed methods were validated according to ICH guidelines. These methods exhibited linearity in the range of 2-28μg/mL for mebeverine hydrochloride and 1-12μg/mL for chlordiazepoxide. The obtained results were statistically compared with those of the official methods using Student t-test, F-test, and one way ANOVA, showing no significant difference with respect to accuracy and precision. Copyright © 2015 Elsevier B.V. All rights reserved.

Simultaneous determination of mebeverine hydrochloride and chlordiazepoxide in their binary mixture using novel univariate spectrophotometric methods via different manipulation pathways

NASA Astrophysics Data System (ADS)

Lotfy, Hayam M.; Fayez, Yasmin M.; Michael, Adel M.; Nessim, Christine K.

2016-02-01

Smart, sensitive, simple and accurate spectrophotometric methods were developed and validated for the quantitative determination of a binary mixture of mebeverine hydrochloride (MVH) and chlordiazepoxide (CDZ) without prior separation steps via different manipulating pathways. These pathways were applied either on zero order absorption spectra namely, absorbance subtraction (AS) or based on the recovered zero order absorption spectra via a decoding technique namely, derivative transformation (DT) or via ratio spectra namely, ratio subtraction (RS) coupled with extended ratio subtraction (EXRS), spectrum subtraction (SS), constant multiplication (CM) and constant value (CV) methods. The manipulation steps applied on the ratio spectra are namely, ratio difference (RD) and amplitude modulation (AM) methods or applying a derivative to these ratio spectra namely, derivative ratio (DD1) or second derivative (D2). Finally, the pathway based on the ratio spectra of derivative spectra is namely, derivative subtraction (DS). The specificity of the developed methods was investigated by analyzing the laboratory mixtures and was successfully applied for their combined dosage form. The proposed methods were validated according to ICH guidelines. These methods exhibited linearity in the range of 2-28 μg/mL for mebeverine hydrochloride and 1-12 μg/mL for chlordiazepoxide. The obtained results were statistically compared with those of the official methods using Student t-test, F-test, and one way ANOVA, showing no significant difference with respect to accuracy and precision.

37 CFR 1.502 - Processing of prior art citations during an ex parte reexamination proceeding.

Code of Federal Regulations, 2011 CFR

2011-07-01

... 37 Patents, Trademarks, and Copyrights 1 2011-07-01 2011-07-01 false Processing of prior art... PATENT CASES Ex Parte Reexamination of Patents Citation of Prior Art § 1.502 Processing of prior art... processing of prior art citations in patent and reexamination files during an inter partes reexamination...

37 CFR 1.502 - Processing of prior art citations during an ex parte reexamination proceeding.

Code of Federal Regulations, 2010 CFR

2010-07-01

... 37 Patents, Trademarks, and Copyrights 1 2010-07-01 2010-07-01 false Processing of prior art... PATENT CASES Ex Parte Reexamination of Patents Citation of Prior Art § 1.502 Processing of prior art... processing of prior art citations in patent and reexamination files during an inter partes reexamination...

RECENT XPS STUDIES OF THE EFFECT OF PROCESSING ON NB SRF SURFACES

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

Hui Tian; Binping Xiao; Michael Kelley

XPS studies have consistently shown that Nb surfaces for SRF chiefly comprise of a few nm of Nb2O5 on top of Nb metal, with minor amounts of Nb sub-oxides. Nb samples after BCP/EP treatment with post-baking at the various conditions have been examined by using synchrotron based XPS. Despite the confounding influence of surface roughness, certain outcomes are clear. Lower-valence Nb species are always and only associated with the metal/oxide interface, but evidence for an explicit layer structure or discrete phases is lacking. Post-baking without air exposure shows decreased oxide layer thickness and increased contribution from lower valence species, butmore » spectra obtained after subsequent air exposure cannot be distinguished from those obtained prior to baking, though the SRF performance improvement remains.« less

An integrated workflow for robust alignment and simplified quantitative analysis of NMR spectrometry data.

PubMed

Vu, Trung N; Valkenborg, Dirk; Smets, Koen; Verwaest, Kim A; Dommisse, Roger; Lemière, Filip; Verschoren, Alain; Goethals, Bart; Laukens, Kris

2011-10-20

Nuclear magnetic resonance spectroscopy (NMR) is a powerful technique to reveal and compare quantitative metabolic profiles of biological tissues. However, chemical and physical sample variations make the analysis of the data challenging, and typically require the application of a number of preprocessing steps prior to data interpretation. For example, noise reduction, normalization, baseline correction, peak picking, spectrum alignment and statistical analysis are indispensable components in any NMR analysis pipeline. We introduce a novel suite of informatics tools for the quantitative analysis of NMR metabolomic profile data. The core of the processing cascade is a novel peak alignment algorithm, called hierarchical Cluster-based Peak Alignment (CluPA). The algorithm aligns a target spectrum to the reference spectrum in a top-down fashion by building a hierarchical cluster tree from peak lists of reference and target spectra and then dividing the spectra into smaller segments based on the most distant clusters of the tree. To reduce the computational time to estimate the spectral misalignment, the method makes use of Fast Fourier Transformation (FFT) cross-correlation. Since the method returns a high-quality alignment, we can propose a simple methodology to study the variability of the NMR spectra. For each aligned NMR data point the ratio of the between-group and within-group sum of squares (BW-ratio) is calculated to quantify the difference in variability between and within predefined groups of NMR spectra. This differential analysis is related to the calculation of the F-statistic or a one-way ANOVA, but without distributional assumptions. Statistical inference based on the BW-ratio is achieved by bootstrapping the null distribution from the experimental data. The workflow performance was evaluated using a previously published dataset. Correlation maps, spectral and grey scale plots show clear improvements in comparison to other methods, and the down-to-earth quantitative analysis works well for the CluPA-aligned spectra. The whole workflow is embedded into a modular and statistically sound framework that is implemented as an R package called "speaq" ("spectrum alignment and quantitation"), which is freely available from http://code.google.com/p/speaq/.

Symmetric and asymmetric ternary fission of hot nuclei

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

Siwek-Wilczynska, K.; Wilczynski, J.; Leegte, H.K.W.

1993-07-01

Emission of [alpha] particles accompanying fusion-fission processes in the [sup 40]Ar +[sup 232]Th reaction at [ital E]([sup 40]Ar) = 365 MeV was studied in a wide range of in-fission-plane and out-of-plane angles. The exact determination of the emission angles of both fission fragments combined with the time-of-flight measurements allowed us to reconstruct the complete kinematics of each ternary event. The coincident energy spectra of [alpha] particles were analyzed by using predictions of the energy spectra of the statistical code CASCADE . The analysis clearly demonstrates emission from the composite system prior to fission, emission from fully accelerated fragments after fission,more » and also emission during scission. The analysis is presented for both symmetric and asymmetric fission. The results have been analyzed using a time-dependent statistical decay code and confronted with dynamical calculations based on a classical one-body dissipation model. The observed near-scission emission is consistent with evaporation from a dinuclear system just before scission and evaporation from separated fragments just after scission. The analysis suggests that the time scale of fission of the hot composite systems is long (about 7[times]10[sup [minus]20] s) and the motion during the descent to scission almost completely damped.« less

Comparing inactivation protocols of Yersinia organisms for identification with matrix-assisted laser desorption/ionization time-of-flight mass spectrometry.

PubMed

Couderc, Carine; Nappez, Claude; Drancourt, Michel

2012-03-30

It is recommended that harmful Biosafety Level 3 (BSL-3) bacteria be inactivated prior to identification by mass spectrometry, yet optimal effects of inactivation protocol have not been defined. Here, we compare trifluoroacetic acid inactivation (protocol A) with ethanol inactivation (protocol B) of Yersinia organisms prior to identification by matrix-assisted laser desorption/ionization time-of-flight mass spectrometry (MALDI-TOF-MS). The total number of peaks detected was 10.5 ± 1.7 for protocol A and 15.7 ± 4.2 for protocol B (ρ <0.001, ANOVA test). The signal-to-noise ratio for the m/z 6049 peak present in all of the tested Yersinia isolates was 9.7 ± 3.1 for protocol A and 18.1 ± 4.6 for protocol B (ρ < 0.001). Compared with spectra in our local database containing 48 Yersinia spp., including 20 strains of Y. pestis, the identification score was 1.79 ± 0.2 for protocol A and 1.97 ± 0.19 for protocol B (ρ = 0.0024). Our observations indicate that for the identification of Yersinia organisms, ethanol inactivation yielded MALDI-TOF-MS spectra of significantly higher quality than spectra derived from trifluoroacetic acid inactivation. Combined with previously published data, our results permit the updating of protocols for inactivating BSL-3 bacteria. Copyright © 2012 John Wiley & Sons, Ltd.

37 CFR 1.902 - Processing of prior art citations during an inter partes reexamination proceeding.

Code of Federal Regulations, 2011 CFR

2011-07-01

... 37 Patents, Trademarks, and Copyrights 1 2011-07-01 2011-07-01 false Processing of prior art... United States on or After November 29, 1999 Prior Art Citations § 1.902 Processing of prior art citations... § 1.502 for processing of prior art citations in patent and reexamination files during an ex parte...

37 CFR 1.902 - Processing of prior art citations during an inter partes reexamination proceeding.

Code of Federal Regulations, 2010 CFR

2010-07-01

... 37 Patents, Trademarks, and Copyrights 1 2010-07-01 2010-07-01 false Processing of prior art... United States on or After November 29, 1999 Prior Art Citations § 1.902 Processing of prior art citations... § 1.502 for processing of prior art citations in patent and reexamination files during an ex parte...

Therapeutic plasma exchange: a paired comparison of Fresenius AS104 vs. COBE Spectra.

PubMed

Burgstaler, E A; Pineda, A A

2001-01-01

For therapeutic plasma exchange (TPE), continuous flow separators are known to be efficient as exemplified by Fresenius AS104 and COBE Spectra. The AS104 uses an interface monitoring system in the centrifuge during TPE, whereas Spectra uses computer algorithms to establish the plasma-cell interface. To determine the plasma collection efficiency (PLCE), anticoagulant (AC) volumes used, and platelets (PLT) lost of the AS104 and the Spectra, we performed a prospective paired comparison of 20 TPE (each machine). The study included 17 patients, 1.3 plasma volume exchanges (without AC), equal inlet rates, and AC ratio of 13:1. Processing times did not include reinfuse mode. Platelet loss was determined by sampling the collection bags. Inlet rates were between 60-110 ml/min. Diagnosis included peripheral neuropathies, TTP and cryoglobulinemia. The AS104 had significantly (P<0.0001) lower average whole blood processed (F:6,601 vs. S:8,584 ml), AC volume (F:532 vs. S:719 ml), and processing time (F:80 vs. S:102 minutes) than Spectra. The AS104 had significantly (P<0.0001) higher average plasma flow rates (F:53 vs. S:44 ml/minute), plasma collection efficiency (F:90 vs. S:69%), and platelet loss (F:2.0 vs. S:0.14 x 10(11) plt) than Spectra. Platelet loss correlated with inlet flow rate with the AS104 but not with the Spectra. The AS104 has a significantly higher collection efficiency than Spectra allowing it to remove the same amount of plasma in significantly less time, by processing significantly less blood, using significantly less AC, but removing significantly more platelets than Spectra. Copyright 2001 Wiley-Liss, Inc.

Porous Silicon-Based Biosensors: Towards Real-Time Optical Detection of Target Bacteria in the Food Industry

PubMed Central

Massad-Ivanir, Naama; Shtenberg, Giorgi; Raz, Nitzan; Gazenbeek, Christel; Budding, Dries; Bos, Martine P.; Segal, Ester

2016-01-01

Rapid detection of target bacteria is crucial to provide a safe food supply and to prevent foodborne diseases. Herein, we present an optical biosensor for identification and quantification of Escherichia coli (E. coli, used as a model indicator bacteria species) in complex food industry process water. The biosensor is based on a nanostructured, oxidized porous silicon (PSi) thin film which is functionalized with specific antibodies against E. coli. The biosensors were exposed to water samples collected directly from process lines of fresh-cut produce and their reflectivity spectra were collected in real time. Process water were characterized by complex natural micro-flora (microbial load of >107 cell/mL), in addition to soil particles and plant cell debris. We show that process water spiked with culture-grown E. coli, induces robust and predictable changes in the thin-film optical interference spectrum of the biosensor. The latter is ascribed to highly specific capture of the target cells onto the biosensor surface, as confirmed by real-time polymerase chain reaction (PCR). The biosensors were capable of selectively identifying and quantifying the target cells, while the target cell concentration is orders of magnitude lower than that of other bacterial species, without any pre-enrichment or prior processing steps. PMID:27901131

Porous Silicon-Based Biosensors: Towards Real-Time Optical Detection of Target Bacteria in the Food Industry.

PubMed

Massad-Ivanir, Naama; Shtenberg, Giorgi; Raz, Nitzan; Gazenbeek, Christel; Budding, Dries; Bos, Martine P; Segal, Ester

2016-11-30

Rapid detection of target bacteria is crucial to provide a safe food supply and to prevent foodborne diseases. Herein, we present an optical biosensor for identification and quantification of Escherichia coli (E. coli, used as a model indicator bacteria species) in complex food industry process water. The biosensor is based on a nanostructured, oxidized porous silicon (PSi) thin film which is functionalized with specific antibodies against E. coli. The biosensors were exposed to water samples collected directly from process lines of fresh-cut produce and their reflectivity spectra were collected in real time. Process water were characterized by complex natural micro-flora (microbial load of >10 7  cell/mL), in addition to soil particles and plant cell debris. We show that process water spiked with culture-grown E. coli, induces robust and predictable changes in the thin-film optical interference spectrum of the biosensor. The latter is ascribed to highly specific capture of the target cells onto the biosensor surface, as confirmed by real-time polymerase chain reaction (PCR). The biosensors were capable of selectively identifying and quantifying the target cells, while the target cell concentration is orders of magnitude lower than that of other bacterial species, without any pre-enrichment or prior processing steps.

Porous Silicon-Based Biosensors: Towards Real-Time Optical Detection of Target Bacteria in the Food Industry

NASA Astrophysics Data System (ADS)

Massad-Ivanir, Naama; Shtenberg, Giorgi; Raz, Nitzan; Gazenbeek, Christel; Budding, Dries; Bos, Martine P.; Segal, Ester

2016-11-01

Rapid detection of target bacteria is crucial to provide a safe food supply and to prevent foodborne diseases. Herein, we present an optical biosensor for identification and quantification of Escherichia coli (E. coli, used as a model indicator bacteria species) in complex food industry process water. The biosensor is based on a nanostructured, oxidized porous silicon (PSi) thin film which is functionalized with specific antibodies against E. coli. The biosensors were exposed to water samples collected directly from process lines of fresh-cut produce and their reflectivity spectra were collected in real time. Process water were characterized by complex natural micro-flora (microbial load of >107 cell/mL), in addition to soil particles and plant cell debris. We show that process water spiked with culture-grown E. coli, induces robust and predictable changes in the thin-film optical interference spectrum of the biosensor. The latter is ascribed to highly specific capture of the target cells onto the biosensor surface, as confirmed by real-time polymerase chain reaction (PCR). The biosensors were capable of selectively identifying and quantifying the target cells, while the target cell concentration is orders of magnitude lower than that of other bacterial species, without any pre-enrichment or prior processing steps.

Polymeric proanthocyanidins 13C NMR studies of procyanidins

Treesearch

Lawrence J. Porter; Roger H. Newman; Lai Yeap Foo; Herbert Wong; Richard W. Hemingway

1982-01-01

Proanthocyanidin polymers have been shown to consist entirely of flavan-3-ol units by a combination of techniques including 13C n.m.r. spectroscopy. The 13C n.m.r. spectra of the polymers and related molecules are now considered in more detail. Prior to this study UC n.m.r. data has been published of procyanidins and...

Spectroscopic observations of the Moon at the lunar surface

NASA Astrophysics Data System (ADS)

Wu, Yunzhao; Hapke, Bruce

2018-02-01

The Moon's reflectance spectrum records many of its important properties. However, prior to Chang'E-3 (CE-3), no spectra had previously been measured on the lunar surface. Here we show the in situ reflectance spectra of the Moon acquired on the lunar surface by the Visible-Near Infrared Spectrometer (VNIS) onboard the CE-3 rover. The VNIS detected thermal radiation from the lunar regolith, though with much shorter wavelength range than typical thermal radiometer. The measured temperatures are higher than expected from theoretical model, indicating low thermal inertia of the lunar soil and the effects of grain facet on soil temperature in submillimeter scale. The in situ spectra also reveal that 1) brightness changes visible from orbit are related to the reduction in maturity due to the removal of the fine and weathered particles by the lander's rocket exhaust, not the smoothing of the surface and 2) the spectra of the uppermost soil detected by remote sensing exhibit substantial differences with that immediately beneath, which has important implications for the remote compositional analysis. The reflectance spectra measured by VNIS not only reveal the thermal, compositional, and space-weathering properties of the Moon but also provide a means for the calibration of optical instruments that view the surface remotely.

Observation of >400-eV precursor plasmas from low-wire-number copper arrays at the 1-MA zebra facility.

PubMed

Coverdale, C A; Safronova, A S; Kantsyrev, V L; Ouart, N D; Esaulov, A A; Deeney, C; Williamson, K M; Osborne, G C; Shrestha, I; Ampleford, D J; Jones, B

2009-04-17

Experiments with cylindrical copper wire arrays at the 1-MA Zebra facility show that high temperatures exist in the precursor plasmas formed when ablated wire array material accretes on the axis prior to the stagnation of a z pinch. In these experiments, the precursor radiated approximately 20% of the >1000 eV x-ray output, and time-resolved spectra show substantial emission from Cu L-shell lines. Modeling of the spectra shows an increase in temperature as the precursor forms, up to approximately 450 eV, after which the temperature decreases to approximately 220-320 eV until the main implosion.

The prior statistics of object colors.

PubMed

Koenderink, Jan J

2010-02-01

The prior statistics of object colors is of much interest because extensive statistical investigations of reflectance spectra reveal highly non-uniform structure in color space common to several very different databases. This common structure is due to the visual system rather than to the statistics of environmental structure. Analysis involves an investigation of the proper sample space of spectral reflectance factors and of the statistical consequences of the projection of spectral reflectances on the color solid. Even in the case of reflectance statistics that are translationally invariant with respect to the wavelength dimension, the statistics of object colors is highly non-uniform. The qualitative nature of this non-uniformity is due to trichromacy.

PyLDTk: Python toolkit for calculating stellar limb darkening profiles and model-specific coefficients for arbitrary filters

NASA Astrophysics Data System (ADS)

Parviainen, Hannu

2015-10-01

PyLDTk automates the calculation of custom stellar limb darkening (LD) profiles and model-specific limb darkening coefficients (LDC) using the library of PHOENIX-generated specific intensity spectra by Husser et al. (2013). It facilitates exoplanet transit light curve modeling, especially transmission spectroscopy where the modeling is carried out for custom narrow passbands. PyLDTk construct model-specific priors on the limb darkening coefficients prior to the transit light curve modeling. It can also be directly integrated into the log posterior computation of any pre-existing transit modeling code with minimal modifications to constrain the LD model parameter space directly by the LD profile, allowing for the marginalization over the whole parameter space that can explain the profile without the need to approximate this constraint by a prior distribution. This is useful when using a high-order limb darkening model where the coefficients are often correlated, and the priors estimated from the tabulated values usually fail to include these correlations.

Assessment of Dimeric Metal-Glycan Adducts via Isotopic Labeling and Ion Mobility-Mass Spectrometry.

PubMed

Morrison, Kelsey A; Bendiak, Brad K; Clowers, Brian H

2018-05-25

Adduction of multivalent metal ions to glycans has been shown in recent years to produce altered tandem mass spectra with collision-induced dissociation, electron transfer techniques, and photon-based fragmentation approaches. However, these approaches assume the presence of a well-characterized precursor ion population and do not fully account for the possibility of multimeric species for select glycan-metal complexes. With the use of ion mobility separations prior to mass analysis, doubly charged dimers are not necessarily problematic for tandem MS experiments given that monomer and dimer drift times are sufficiently different. However, multistage mass spectrometric experiments performed on glycans adducted to multivalent metals without mobility separation can yield chimeric fragmentation spectra that are essentially a superposition of the fragments from both the monomeric and dimeric adducts. For homodimeric adducts, where the dimer contains two of the same glycan species, this is less of a concern but if heterodimers can form, there exists the potential for erroneous and misleading fragment ions to appear if a heterodimer containing two different isomers is fragmented along with a targeted monomer. We present an assessment of heterodimer formation between a series of six tetrasaccharides, of which three are isomers, adducted with cobalt(II) and a monodeuterated tetrasaccharide. Using ion mobility separations prior to single-stage and tandem mass analysis, the data shown demonstrate that heterodimeric species can indeed form, and that ion mobility separations are highly necessary prior to using tandem techniques on metal-glycan adducts. Graphical Abstract ᅟ.

Assessment of Dimeric Metal-Glycan Adducts via Isotopic Labeling and Ion Mobility-Mass Spectrometry

NASA Astrophysics Data System (ADS)

Morrison, Kelsey A.; Bendiak, Brad K.; Clowers, Brian H.

2018-05-01

Adduction of multivalent metal ions to glycans has been shown in recent years to produce altered tandem mass spectra with collision-induced dissociation, electron transfer techniques, and photon-based fragmentation approaches. However, these approaches assume the presence of a well-characterized precursor ion population and do not fully account for the possibility of multimeric species for select glycan-metal complexes. With the use of ion mobility separations prior to mass analysis, doubly charged dimers are not necessarily problematic for tandem MS experiments given that monomer and dimer drift times are sufficiently different. However, multistage mass spectrometric experiments performed on glycans adducted to multivalent metals without mobility separation can yield chimeric fragmentation spectra that are essentially a superposition of the fragments from both the monomeric and dimeric adducts. For homodimeric adducts, where the dimer contains two of the same glycan species, this is less of a concern but if heterodimers can form, there exists the potential for erroneous and misleading fragment ions to appear if a heterodimer containing two different isomers is fragmented along with a targeted monomer. We present an assessment of heterodimer formation between a series of six tetrasaccharides, of which three are isomers, adducted with cobalt(II) and a monodeuterated tetrasaccharide. Using ion mobility separations prior to single-stage and tandem mass analysis, the data shown demonstrate that heterodimeric species can indeed form, and that ion mobility separations are highly necessary prior to using tandem techniques on metal-glycan adducts.

Near-Term Fetuses Process Temporal Features of Speech

ERIC Educational Resources Information Center

Granier-Deferre, Carolyn; Ribeiro, Aurelie; Jacquet, Anne-Yvonne; Bassereau, Sophie

2011-01-01

The perception of speech and music requires processing of variations in spectra and amplitude over different time intervals. Near-term fetuses can discriminate acoustic features, such as frequencies and spectra, but whether they can process complex auditory streams, such as speech sequences and more specifically their temporal variations, fast or…

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.

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.

Comparative exoplanetology with consistent retrieval methods

NASA Astrophysics Data System (ADS)

Barstow, Joanna Katy; Aigrain, Suzanne; Irwin, Patrick Gerard Joseph; Sing, David

2016-10-01

The number of hot Jupiters with broad wavelength spectroscopic data has finally become large enough to make comparative planetology a reasonable proposition. New results presented by Sing et al. (2016) showcase ten hot Jupiters with spectra from the Hubble Space Telescope and photometry from Spitzer, providing insights into the presence of clouds and hazes.Spectral retrieval methods allow interpretation of exoplanet spectra using simple models, with minimal prior assumptions. This is particularly useful for exotic exoplanets, for which we may not yet fully understand the physical processes responsible for their atmospheric characteristics. Consistent spectral retrieval of a range of exoplanets can allow robust comparisons of their derived atmospheric properties.I will present a retrieval analysis using the NEMESIS code (Irwin et al. 2008) of the ten hot Jupiter spectra presented by Sing et al. (2016). The only distinctive aspects of the model for each planet are the mass and radius, and the temperature range explored. All other a priori model parameters are common to all ten objects. We test a range of cloud and haze scenarios, which include: Rayleigh-dominated and grey clouds; different cloud top pressures; and both vertically extended and vertically confined clouds.All ten planets, with the exception of WASP-39b, can be well represented by models with at least some haze or cloud. Our analysis of cloud properties has uncovered trends in cloud top pressure, vertical extent and particle size with planet equilibrium temperature. Taken together, we suggest that these trends indicate condensation and sedimentation of at least two different cloud species across planets of different temperatures, with condensates forming higher up in hotter atmospheres and moving progressively further down in cooler planets.Sing, D. et al. (2016), Nature, 529, 59Irwin, P. G. J. et al. (2008), JQSRT, 109, 1136

Shock-tube studies of silicon-compound vapors

NASA Technical Reports Server (NTRS)

Park, C.; Fujiwara, T.

1977-01-01

Test gas mixtures containing SiO, SiO2, Si2, and SiH were produced in a shock tube by processing shock waves through a mixture of SiCl4 + N2O + Ar, SiH4 + Ar, or SiH4 + O2 + Ar. Absorption spectra of the test gases were studied photographically in the reflected shock region using a xenon flash lamp as the light source in the range of wavelengths between 250 and 600 nm. SiO was found to be a dominant species in the vapors produced by the SiCl4 + N2O and SiH4 + O2 mixtures. Spontaneous combustion was observed in the SiH4 + O2 + Ar mixture prior to the shock arrival, and the resulting solid SiO2 particles evaporated behind the shock wave. Spectral absorption characteristics of SiO, SiO2, Si2, and SiH were determined by studying the test gases.

Mechanistic characterization of chloride interferences in electrothermal atomization systems

USGS Publications Warehouse

Shekiro, J.M.; Skogerboe, R.K.; Taylor, Howard E.

1988-01-01

A computer-controlled spectrometer with a photodiode array detector has been used for wavelength and temperature resolved characterization of the vapor produced by an electrothermal atomizer. The system has been used to study the chloride matrix interference on the atomic absorption spectrometric determination of manganese and copper. The suppression of manganese and copper atom populations by matrix chlorides such as those of calcium and magnesium is due to the gas-phase formation of an analyte chloride species followed by the diffusion of significant fractions of these species from the atom cell prior to completion of the atomization process. The analyte chloride species cannot be formed when matrix chlorides with metal-chloride bond dissociation energies above those of the analyte chlorides are the principal entitles present. The results indicate that multiple wavelength spectrometry used to obtain temperature-resolved spectra is a viable tool in the mechanistic characterization of interference effects observed with electrothermal atomization systems. ?? 1988 American Chemical Society.

Measurements and modeling of long-path 12CH4 spectra in the 4800-5300 cm-1 region

NASA Astrophysics Data System (ADS)

Nikitin, A. V.; Thomas, X.; Régalia, L.; Daumont, L.; Rey, M.; Tashkun, S. A.; Tyuterev, Vl. G.; Brown, L. R.

2014-05-01

A new study of 12CH4 line positions and intensities was performed for the lower portion of the Tetradecad region between 4800 and 5300 cm-1 using long path (1603 m) spectra of normal sample CH4 at three pressures recorded with the Fourier transform spectrometer in Reims, France. Line positions and intensities were retrieved by least square curve-fitting procedures and analyzed using the effective Hamiltonian and the effective Dipole moment expressed in terms of irreducible tensor operators adapted to spherical top molecules. An existing spectrum of enriched 13CH4 was used to discern the isotopic lines. A new measured linelist produced positions and intensities for 5851 features (a factor of two more than prior work). Assignments were made for 46% of these; 2725 experimental line positions and 1764 selected line intensities were fitted with RMS standard deviations of 0.004 cm-1 and 7.3%, respectively. The RMS of prior intensity fits of the lower Tetradecad was previously a factor of two worse. The sum of observed intensities between 4800 and 5300 cm-1 fell within 5% of the predicted value from variational calculations.

Serum-based diagnostic prediction of oral submucous fibrosis using FTIR spectrometry

NASA Astrophysics Data System (ADS)

Rai, Vertika; Mukherjee, Rashmi; Routray, Aurobinda; Ghosh, Ananta Kumar; Roy, Seema; Ghosh, Barnali Paul; Mandal, Puspendu Bikash; Bose, Surajit; Chakraborty, Chandan

2018-01-01

Oral submucous fibrosis (OSF) is found to have the highest malignant potentiality among all other pre-cancerous lesions. However, its detection prior to tissue biopsy can be challenging in clinics. Moreover, biopsy examination is invasive and painful. Hence, there is an urgent need of new technology that facilitates accurate diagnostic prediction of OSF prior to biopsy. Here, we used FTIR spectroscopy coupled with chemometric techniques to distinguish the serum metabolic signatures of OSF patients (n = 30) and healthy controls (n = 30). Serum biochemical analyses have been performed to further support the FTIR findings. Absorbance intensities of 45 infrared wavenumbers differed significantly between OSF and normal serum FTIR spectra representing alterations in carbohydrates, proteins, lipids and nucleic acids. Nineteen prominent significant wavenumbers (P ≤ 0.001) at 1020, 1025, 1035, 1039, 1045, 1078, 1055, 1100, 1117, 1122, 1151, 1169, 1243, 1313, 1398, 1453, 1544, 1650 and 1725 cm- 1 provided excellent segregation of OSF spectra from normal using multivariate statistical techniques. These findings provided essential information on the metabolic features of blood serum of OSF patients and established that FTIR spectroscopy coupled with chemometric analysis can be potentially useful in the rapid and accurate preoperative screening/diagnosis of OSF.

[On-line monitoring of biomass in 1,3-propanediol fermentation by Fourier-transformed near-infrared spectra analysis].

PubMed

Wang, Lu; Liu, Tao; Chen, Yang; Sun, Yaqin; Xiu, Zhilong

2017-01-25

Biomass is an important parameter reflecting the fermentation dynamics. Real-time monitoring of biomass can be used to control and optimize a fermentation process. To overcome the deficiencies of measurement delay and manual errors from offline measurement, we designed an experimental platform for online monitoring the biomass during a 1,3-propanediol fermentation process, based on using the fourier-transformed near-infrared (FT-NIR) spectra analysis. By pre-processing the real-time sampled spectra and analyzing the sensitive spectra bands, a partial least-squares algorithm was proposed to establish a dynamic prediction model for the biomass change during a 1,3-propanediol fermentation process. The fermentation processes with substrate glycerol concentrations of 60 g/L and 40 g/L were used as the external validation experiments. The root mean square error of prediction (RMSEP) obtained by analyzing experimental data was 0.341 6 and 0.274 3, respectively. These results showed that the established model gave good prediction and could be effectively used for on-line monitoring the biomass during a 1,3-propanediol fermentation process.

Capturing molecular multimode relaxation processes in excitable gases based on decomposition of acoustic relaxation spectra

NASA Astrophysics Data System (ADS)

Zhu, Ming; Liu, Tingting; Wang, Shu; Zhang, Kesheng

2017-08-01

Existing two-frequency reconstructive methods can only capture primary (single) molecular relaxation processes in excitable gases. In this paper, we present a reconstructive method based on the novel decomposition of frequency-dependent acoustic relaxation spectra to capture the entire molecular multimode relaxation process. This decomposition of acoustic relaxation spectra is developed from the frequency-dependent effective specific heat, indicating that a multi-relaxation process is the sum of the interior single-relaxation processes. Based on this decomposition, we can reconstruct the entire multi-relaxation process by capturing the relaxation times and relaxation strengths of N interior single-relaxation processes, using the measurements of acoustic absorption and sound speed at 2N frequencies. Experimental data for the gas mixtures CO2-N2 and CO2-O2 validate our decomposition and reconstruction approach.

Analysis of Wien filter spectra from Hall thruster plumes.

PubMed

Huang, Wensheng; Shastry, Rohit

2015-07-01

A method for analyzing the Wien filter spectra obtained from the plumes of Hall thrusters is derived and presented. The new method extends upon prior work by deriving the integration equations for the current and species fractions. Wien filter spectra from the plume of the NASA-300M Hall thruster are analyzed with the presented method and the results are used to examine key trends. The new integration method is found to produce results slightly different from the traditional area-under-the-curve method. The use of different velocity distribution forms when performing curve-fits to the peaks in the spectra is compared. Additional comparison is made with the scenario where the current fractions are assumed to be proportional to the heights of peaks. The comparison suggests that the calculated current fractions are not sensitive to the choice of form as long as both the height and width of the peaks are accounted for. Conversely, forms that only account for the height of the peaks produce inaccurate results. Also presented are the equations for estimating the uncertainty associated with applying curve fits and charge-exchange corrections. These uncertainty equations can be used to plan the geometry of the experimental setup.

VARIAN CLINAC 6 MeV Photon Spectra Unfolding using a Monte Carlo Meshed Model

NASA Astrophysics Data System (ADS)

Morató, S.; Juste, B.; Miró, R.; Verdú, G.

2017-09-01

Energy spectrum is the best descriptive function to determine photon beam quality of a Medical Linear Accelerator (LinAc). The use of realistic photon spectra in Monte Carlo simulations has a great importance to obtain precise dose calculations in Radiotherapy Treatment Planning (RTP). Reconstruction of photon spectra emitted by medical accelerators from measured depth dose distributions in a water cube is an important tool for commissioning a Monte Carlo treatment planning system. Regarding this, the reconstruction problem is an inverse radiation transport function which is ill conditioned and its solution may become unstable due to small perturbations in the input data. This paper presents a more stable spectral reconstruction method which can be used to provide an independent confirmation of source models for a given machine without any prior knowledge of the spectral distribution. Monte Carlo models used in this work are built with unstructured meshes to simulate with realism the linear accelerator head geometry.

29 CFR 780.516 - “Prior to the stemming process.”

Code of Federal Regulations, 2010 CFR

2010-07-01

... 29 Labor 3 2010-07-01 2010-07-01 false âPrior to the stemming process.â 780.516 Section 780.516... Overtime Pay Requirements Under Section 13(a)(14) Exempt Processing § 780.516 “Prior to the stemming... operations on shade-grown tobacco are performed “prior to the stemming process.” (See H. Rept. No. 75, 87th...

29 CFR 780.516 - “Prior to the stemming process.”

Code of Federal Regulations, 2012 CFR

2012-07-01

... 29 Labor 3 2012-07-01 2012-07-01 false âPrior to the stemming process.â 780.516 Section 780.516... Overtime Pay Requirements Under Section 13(a)(14) Exempt Processing § 780.516 “Prior to the stemming... operations on shade-grown tobacco are performed “prior to the stemming process.” (See H. Rept. No. 75, 87th...

29 CFR 780.516 - “Prior to the stemming process.”

Code of Federal Regulations, 2011 CFR

2011-07-01

... 29 Labor 3 2011-07-01 2011-07-01 false âPrior to the stemming process.â 780.516 Section 780.516... Overtime Pay Requirements Under Section 13(a)(14) Exempt Processing § 780.516 “Prior to the stemming... operations on shade-grown tobacco are performed “prior to the stemming process.” (See H. Rept. No. 75, 87th...

29 CFR 780.516 - “Prior to the stemming process.”

Code of Federal Regulations, 2014 CFR

2014-07-01

... 29 Labor 3 2014-07-01 2014-07-01 false âPrior to the stemming process.â 780.516 Section 780.516... Overtime Pay Requirements Under Section 13(a)(14) Exempt Processing § 780.516 “Prior to the stemming... operations on shade-grown tobacco are performed “prior to the stemming process.” (See H. Rept. No. 75, 87th...

29 CFR 780.516 - “Prior to the stemming process.”

Code of Federal Regulations, 2013 CFR

2013-07-01

... 29 Labor 3 2013-07-01 2013-07-01 false âPrior to the stemming process.â 780.516 Section 780.516... Overtime Pay Requirements Under Section 13(a)(14) Exempt Processing § 780.516 “Prior to the stemming... operations on shade-grown tobacco are performed “prior to the stemming process.” (See H. Rept. No. 75, 87th...

Effect of X-ray Line Spectra Profile Fitting with Pearson VII, Pseudo-Voigt and Generalized Fermi Functions on Asphalt Binder Aromaticity and Crystallite Parameters

NASA Astrophysics Data System (ADS)

Gebresellasie, K.; Shirokoff, J.; Lewis, J. C.

2012-12-01

X-ray line spectra profile fitting using Pearson VII, pseudo-Voigt and generalized Fermi functions was performed on asphalt binders prior to the calculation of aromaticity and crystallite size parameters. The effects of these functions on the results are presented and discussed in terms of the peak profile fit parameters, the uncertainties in calculated values that can arise owing to peak shape, peak features in the pattern and crystallite size according to the asphalt models (Yen, modified Yen or Yen-Mullins) and theories. Interpretation of these results is important in terms of evaluating the performance of asphalt binders widely used in the application of transportation systems (roads, highways, airports).

Lunar orbital mass spectrometer experiment

NASA Technical Reports Server (NTRS)

Lord, W. P.

1971-01-01

The design, development, manufacture, test and calibration of five lunar orbital mass spectrometers with the four associated ground support equipment test sets are discussed. A mass spectrometer was installed in the Apollo 15 and one in the Apollo 16 Scientific Instrument Module within the Service Module. The Apollo 15 mass spectrometer was operated with collection of 38 hours of mass spectra data during lunar orbit and 50 hours of data were collected during transearth coast. The Apollo 16 mass spectrometer was operated with collection of 76 hours of mass spectra data during lunar orbit. However, the Apollo 16 mass spectrometer was ejected into lunar orbit upon malfunction of spacecraft boom system just prior to transearth insection and no transearth coast data was possible.

Novel near-infrared spectrum analysis tool: Synergy adaptive moving window model based on immune clone algorithm.

PubMed

Wang, Shenghao; Zhang, Yuyan; Cao, Fuyi; Pei, Zhenying; Gao, Xuewei; Zhang, Xu; Zhao, Yong

2018-02-13

This paper presents a novel spectrum analysis tool named synergy adaptive moving window modeling based on immune clone algorithm (SA-MWM-ICA) considering the tedious and inconvenient labor involved in the selection of pre-processing methods and spectral variables by prior experience. In this work, immune clone algorithm is first introduced into the spectrum analysis field as a new optimization strategy, covering the shortage of the relative traditional methods. Based on the working principle of the human immune system, the performance of the quantitative model is regarded as antigen, and a special vector corresponding to the above mentioned antigen is regarded as antibody. The antibody contains a pre-processing method optimization region which is created by 11 decimal digits, and a spectrum variable optimization region which is formed by some moving windows with changeable width and position. A set of original antibodies are created by modeling with this algorithm. After calculating the affinity of these antibodies, those with high affinity will be selected to clone. The regulation for cloning is that the higher the affinity, the more copies will be. In the next step, another import operation named hyper-mutation is applied to the antibodies after cloning. Moreover, the regulation for hyper-mutation is that the lower the affinity, the more possibility will be. Several antibodies with high affinity will be created on the basis of these steps. Groups of simulated dataset, gasoline near-infrared spectra dataset, and soil near-infrared spectra dataset are employed to verify and illustrate the performance of SA-MWM-ICA. Analysis results show that the performance of the quantitative models adopted by SA-MWM-ICA are better especially for structures with relatively complex spectra than traditional models such as partial least squares (PLS), moving window PLS (MWPLS), genetic algorithm PLS (GAPLS), and pretreatment method classification and adjustable parameter changeable size moving window PLS (CA-CSMWPLS). The selected pre-processing methods and spectrum variables are easily explained. The proposed method will converge in few generations and can be used not only for near-infrared spectroscopy analysis but also for other similar spectral analysis, such as infrared spectroscopy. Copyright © 2017 Elsevier B.V. All rights reserved.

Correcting the extended-source calibration for the Herschel-SPIRE Fourier-transform spectrometer

NASA Astrophysics Data System (ADS)

Valtchanov, I.; Hopwood, R.; Bendo, G.; Benson, C.; Conversi, L.; Fulton, T.; Griffin, M. J.; Joubaud, T.; Lim, T.; Lu, N.; Marchili, N.; Makiwa, G.; Meyer, R. A.; Naylor, D. A.; North, C.; Papageorgiou, A.; Pearson, C.; Polehampton, E. T.; Scott, J.; Schulz, B.; Spencer, L. D.; van der Wiel, M. H. D.; Wu, R.

2018-03-01

We describe an update to the Herschel-Spectral and Photometric Imaging Receiver (SPIRE) Fourier-transform spectrometer (FTS) calibration for extended sources, which incorporates a correction for the frequency-dependent far-field feedhorn efficiency, ηff. This significant correction affects all FTS extended-source calibrated spectra in sparse or mapping mode, regardless of the spectral resolution. Line fluxes and continuum levels are underestimated by factors of 1.3-2 in thespectrometer long wavelength band (447-1018 GHz; 671-294 μm) and 1.4-1.5 in the spectrometer short wavelength band (944-1568 GHz; 318-191 μm). The correction was implemented in the FTS pipeline version 14.1 and has also been described in the SPIRE Handbook since 2017 February. Studies based on extended-source calibrated spectra produced prior to this pipeline version should be critically reconsidered using the current products available in the Herschel Science Archive. Once the extended-source calibrated spectra are corrected for ηff, the synthetic photometry and the broad-band intensities from SPIRE photometer maps agree within 2-4 per cent - similar levels to the comparison of point-source calibrated spectra and photometry from point-source calibrated maps. The two calibration schemes for the FTS are now self-consistent: the conversion between the corrected extended-source and point-source calibrated spectra can be achieved with the beam solid angle and a gain correction that accounts for the diffraction loss.

Rheo-optical near-infrared (NIR) spectroscopy study of partially miscible polymer blend of polymethyl methacrylate (PMMA) and polyethylene glycol (PEG)

NASA Astrophysics Data System (ADS)

Shinzawa, Hideyuki; Mizukado, Junji

2018-03-01

Tensile deformations of a partially miscible blend of polymethyl methacrylate (PMMA) and polyethylene glycol (PEG) is studied by a rheo-optical characterization near-infrared (NIR) technique to probe deformation behavior during tensile deformation. Sets of NIR spectra of the polymer samples were collected by using an acousto-optic tunable filter (AOTF) NIR spectrometer coupled with a tensile testing machine as an excitation device. While deformations of the samples were readily captured as strain-dependent NIR spectra, the entire feature of the spectra was overwhelmed with the baseline fluctuation induced by the decrease in the sample thickness and subsequent change in the light scattering. Several pretreatment techniques, including multiplicative scatter collection (MSC) and null-space projection, are subjected to the NIR spectra prior to the determination of the sequential order of the spectral intensity changes by two-dimensional (2D) correlation analysis. The comparison of the MSC and null-space projection provided an interesting insight into the system, especially deformation-induced variation of light scattering observed during the tensile testing of the polymer sample. In addition, the sequential order determined with the 2D correlation spectra revealed that orientation of a specific part of PMMA chain occurs before that of the others because of the interaction between Cdbnd O group of PMMA and terminal sbnd OH group of PEG.

Analysis of ground-based and VIRTIS-M/ROSETTA reflectance spectra of asteroid 2687 Šteins: A comparison

NASA Astrophysics Data System (ADS)

Markus, K.; Arnold, G.; Hiesinger, H.; Capaccioni, F.

2012-04-01

The asteroid 2687 Šteins was encountered by Rosetta in 2008. Prior to the fly-by, ground-based observations of Šteins were performed [1, 2, 3, 4, 5, 6]. We present a summary of ground-based VIS and NIR reflectance spectra of Šteins and compare them with VIRTIS-M-spectra obtained during the fly-by. On the basis of these spectral data we discuss the relationship to meteorite materials, and the classification of Šteins. The ground-based spectra cover a wavelength range from 0.4-2.5 µm. All spectra show a clear absorption feature at ~0.5 µm and a steep spectral slope between ~0.6-0.8 µm. At wavelengths >1 µm the spectra show a neutral to slightly reddish trend. The absorption band at ~0.5 µm is commonly linked to the feature at that wavelength in the oldhamite spectrum [7]. The oldhamite spectrum shows another weaker feature at 0.96 µm. This weaker feature at ~0.96 µm is visible in two of the ground-based spectra. Spectral slopes of most Earth-based spectra are comparable within arrow bars. The uniform spectral characteristics indicate a homogenous surface of Šteins. The VIRTIS-M-spectra of Šteins cover the wavelength range from 0.25-1 µm (VIS) and 1-5 µm (IR). The spectra show an overall flat behavior with a steep red slope at wavelengths <1 µm. The absorption feature located at ~0.5 µm is clearly visible. At wavelengths >3.5 µm thermal emission contributes significantly to the detected radiation. The thermal properties derived from VIRTIS-M long wavelength measurements suggest a thin regolith layer and a low porosity. The shape of the asteroid is consistent with the hypothesis that Šteins is a rubble-pile. Ground-based and fly-by spectra of Šteins are in good agreement with each other considering the overall spectral characteristics and the occurrence of the absorption feature at 0.5 µm. Prior to the Rosetta fly-by Šteins has been classified (by e.g. [1, 5]) as an E[II]-type asteroid (after [8, 9], also Xe after [10]). VIRTIS data suggest that Šteins can be classified as an igneous E-type asteroid, being a member of the E[II]-subclass. E-type asteroids are linked to aubrites, which are nearly monomineralic enstatite achondrites [11]. This interpretation is supported by comparative laboratory reflectance measurements. Although aubrites give the best agreement with Šteins spectra, several spectral features cannot be assigned unambiguously. Ti-rich minerals or space weathering implanted products were alternatively proposed to reproduce the observed spectral characteristics [1, 12]. Currently no meteorite in our present collection fits the Šteins spectra, indicating that Šteins is probably not the parent body of these meteorites. Because Šteins is a reduced anhydrous body, it can be argued that it formed in the inner planetary system and was scattered to the main belt. This opens interesting parallels between the E-type population and the formation of Mercury. [1] Barucci et al. (2005) A&A, 430, 313-317. [2] Dotto et al. (2009) A&A, 494, L29-L32. [3] Fornasier et al. (2007) A&A, 474, L29-L32. [4] Fornasier et al. (2008) Icarus, 196, 119-134. [5] Nedelcu et al. (2007) A&A, 473, L33-L36. [6] Weissman et al. (2008) Met. Planet. Sci, 43, 905-914. [7] Burbine at al. (2002) Met. Planet. Sci., 37, 1233-1244. [8] Tholen D. J. (1989) in Asteroids II, 1139-1150. [9] Gaffey and Kelley (2004) LPSC XXXV. Abstract #1812. [10] Bus and Binzel (2002) Icarus, 158, 146-177. [11] Keil (2010) Chem. Erde-Geochem., 70, 295-317. [12] Shestopalov et al. (2010) Planet. Space Sci., 58, 1400-1403.

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.

A Link between X-Ray Emission Lines and Radio Jets in 4U 1630-47?

NASA Astrophysics Data System (ADS)

Neilsen, Joseph; Coriat, Mickaël; Fender, Rob; Lee, Julia C.; Ponti, Gabriele; Tzioumis, Anastasios K.; Edwards, Philip G.; Broderick, Jess W.

2014-03-01

Recently, Díaz Trigo et al. reported an XMM-Newton detection of relativistically Doppler-shifted emission lines associated with steep-spectrum radio emission in the stellar-mass black hole candidate 4U 1630-47 during its 2012 outburst. They interpreted these lines as indicative of a baryonic jet launched by the accretion disk. Here we present a search for the same lines earlier in the same outburst using high-resolution X-ray spectra from the Chandra HETGS. While our observations (eight months prior to the XMM-Newton campaign) also coincide with detections of steep spectrum radio emission by the Australia Telescope Compact Array, we find no evidence for any relativistic X-ray emission lines. Indeed, despite ~5 × brighter radio emission, our Chandra spectra allow us to place an upper limit on the flux in the blueshifted Fe XXVI line that is >~ 20 × weaker than the line observed by Díaz Trigo et al. We explore several scenarios that could explain our differing results, including variations in the geometry of the jet or a mass-loading process or jet baryon content that evolves with the accretion state of the black hole. We also consider the possibility that the radio emission arises in an interaction between a jet and the nearby interstellar medium, in which case the X-ray emission lines might be unrelated to the radio emission.

The GTC exoplanet transit spectroscopy survey. VIII. Flat transmission spectrum for the warm gas giant WASP-80b

NASA Astrophysics Data System (ADS)

Parviainen, H.; Pallé, E.; Chen, G.; Nortmann, L.; Murgas, F.; Nowak, G.; Aigrain, S.; Booth, A.; Abazorius, M.; Iro, N.

2018-01-01

Aims: We set out to study the atmosphere of WASP-80b, a warm inflated gas giant with an equilibrium temperature of 800 K, using ground-based transmission spectroscopy covering the spectral range from 520 to 910 nm. The observations allow us to probe the existence and abundance of K and Na in WASP-80b's atmosphere, existence of high-altitude clouds, and Rayleigh-scattering in the blue end of the spectrum. Methods: We observed two spectroscopic time series of WASP-80b transits with the OSIRIS spectrograph installed in the Gran Telescopio Canarias (GTC), and use the observations to estimate the planet's transmission spectrum between 520 nm and 910 nm in 20 nm-wide passbands, and around the K I and Na I resonance doublets in 6 nm-wide passbands. We jointly model three previously published broadband datasets consisting of 27 light curves, prior to a transmission spectroscopy analysis in order to obtain improved estimates of the planet's orbital parameters, average radius ratio, and stellar density. The parameter posteriors from the broadband analysis are used to set informative priors on the transmission spectroscopy analysis. The final transmission spectroscopy analyses are carried out jointly for the two nights using a divide-by-white approach to remove the common-mode systematics, and Gaussian processes to model the residual wavelength-dependent systematics. Results: We recover a flat transmission spectrum with no evidence of Rayleigh scattering or K I or Na I absorption, and obtain an improved system characterisation as a by-product of the broadband- and GTC-dataset modelling. The transmission spectra estimated separately from the two observing runs are consistent with each other, as are the transmission spectra estimated using either a parametric or nonparametric systematics model. The flat transmission spectrum favours an atmosphere model with high-altitude clouds over cloud-free models with stellar or sub-stellar metallicities. Conclusions: Our results disagree with the recently published discovery of strong K I absorption in WASP-80b's atmosphere based on ground-based transmission spectroscopy with FORS2 at VLT. The analysis code with the raw and processed data are publicly available through GitHub from http://https://github.com/hpparvi/Parviainen-2017-WASP-80b

ImatraNMR: Novel software for batch integration and analysis of quantitative NMR spectra

NASA Astrophysics Data System (ADS)

Mäkelä, A. V.; Heikkilä, O.; Kilpeläinen, I.; Heikkinen, S.

2011-08-01

Quantitative NMR spectroscopy is a useful and important tool for analysis of various mixtures. Recently, in addition of traditional quantitative 1D 1H and 13C NMR methods, a variety of pulse sequences aimed for quantitative or semiquantitative analysis have been developed. To obtain actual usable results from quantitative spectra, they must be processed and analyzed with suitable software. Currently, there are many processing packages available from spectrometer manufacturers and third party developers, and most of them are capable of analyzing and integration of quantitative spectra. However, they are mainly aimed for processing single or few spectra, and are slow and difficult to use when large numbers of spectra and signals are being analyzed, even when using pre-saved integration areas or custom scripting features. In this article, we present a novel software, ImatraNMR, designed for batch analysis of quantitative spectra. In addition to capability of analyzing large number of spectra, it provides results in text and CSV formats, allowing further data-analysis using spreadsheet programs or general analysis programs, such as Matlab. The software is written with Java, and thus it should run in any platform capable of providing Java Runtime Environment version 1.6 or newer, however, currently it has only been tested with Windows and Linux (Ubuntu 10.04). The software is free for non-commercial use, and is provided with source code upon request.

Function of terahertz spectra in monitoring the decomposing process of biological macromolecules and in investigating the causes of photoinhibition.

PubMed

Qu, Yuangang; Zhang, Shuai; Lian, Yuji; Kuang, Tingyun

2017-03-01

Chlorophyll a and β-carotene play an important role in harvesting light energy, which is used to drive photosynthesis in plants. In this study, terahertz (THz) and visible range spectra of chlorophyll a and β-carotene and their changes under light treatment were investigated. The results show that the all THz transmission and absorption spectra of chlorophyll a and β-carotene changed upon light treatment, with the maximum changes at 15 min of illumination indicating the greatest changes of the collective vibrational mode of chlorophyll a and β-carotene. The absorption spectra of chlorophyll a in the visible light region decreased upon light treatment, signifying the degradation of chlorophyll a molecules. It can be inferred from these results that the THz spectra are very sensitive in monitoring the changes of the collective vibrational mode, despite the absence of changes in molecular configuration. The THz spectra can therefore be used to monitor the decomposing process of biological macromolecules; however, visible absorption spectra can only be used to monitor the breakdown extent of biological macromolecules.

Comets

NASA Astrophysics Data System (ADS)

Festou, M. C.; Feldman, P. D.

Observations of comets obtained with the IUE satellite since its launch in 1978 are reviewed. The status of UV observation of comets prior to IUE is discussed, and particular attention is given to low-resolution UV spectroscopy of cometary comae, the detection of new species in the UV emission, high-dispersion spectroscopy, spatial mapping of the emissions, abundance determinations, and short-term variability. Diagrams, graphs, sample spectra, and tables of numerical data are provided.

Investigating the impact of spatial priors on the performance of model-based IVUS elastography

PubMed Central

Richards, M S; Doyley, M M

2012-01-01

This paper describes methods that provide pre-requisite information for computing circumferential stress in modulus elastograms recovered from vascular tissue—information that could help cardiologists detect life-threatening plaques and predict their propensity to rupture. The modulus recovery process is an ill-posed problem; therefore additional information is needed to provide useful elastograms. In this work, prior geometrical information was used to impose hard or soft constraints on the reconstruction process. We conducted simulation and phantom studies to evaluate and compare modulus elastograms computed with soft and hard constraints versus those computed without any prior information. The results revealed that (1) the contrast-to-noise ratio of modulus elastograms achieved using the soft prior and hard prior reconstruction methods exceeded those computed without any prior information; (2) the soft prior and hard prior reconstruction methods could tolerate up to 8 % measurement noise; and (3) the performance of soft and hard prior modulus elastogram degraded when incomplete spatial priors were employed. This work demonstrates that including spatial priors in the reconstruction process should improve the performance of model-based elastography, and the soft prior approach should enhance the robustness of the reconstruction process to errors in the geometrical information. PMID:22037648

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.

(13)C-(15)N correlation via unsymmetrical indirect covariance NMR: application to vinblastine.

PubMed

Martin, Gary E; Hilton, Bruce D; Blinov, Kirill A; Williams, Antony J

2007-12-01

Unsymmetrical indirect covariance processing methods allow the derivation of hyphenated 2D NMR data from the component 2D spectra, potentially circumventing the acquisition of the much lower sensitivity hyphenated 2D NMR experimental data. Calculation of HSQC-COSY and HSQC-NOESY spectra from GHSQC, COSY, and NOESY spectra, respectively, has been reported. The use of unsymmetrical indirect covariance processing has also been applied to the combination of (1)H- (13)C GHSQC and (1)H- (15)N long-range correlation data (GHMBC, IMPEACH, or CIGAR-HMBC). The application of unsymmetrical indirect covariance processing to spectra of vinblastine is now reported, specifically the algorithmic extraction of (13)C- (15)N correlations via the unsymmetrical indirect covariance processing of the combination of (1)H- (13)C GHSQC and long-range (1)H- (15)N GHMBC to produce the equivalent of a (13)C- (15)N HSQC-HMBC correlation spectrum. The elimination of artifact responses with aromatic solvent-induced shifts (ASIS) is shown in addition to a method of forecasting potential artifact responses through the indirect covariance processing of the GHSQC spectrum used in the unsymmetrical indirect covariance processing.

PRISM: Processing routines in IDL for spectroscopic measurements (installation manual and user's guide, version 1.0)

USGS Publications Warehouse

Kokaly, Raymond F.

2011-01-01

This report describes procedures for installing and using the U.S. Geological Survey Processing Routines in IDL for Spectroscopic Measurements (PRISM) software. PRISM provides a framework to conduct spectroscopic analysis of measurements made using laboratory, field, airborne, and space-based spectrometers. Using PRISM functions, the user can compare the spectra of materials of unknown composition with reference spectra of known materials. This spectroscopic analysis allows the composition of the material to be identified and characterized. Among its other functions, PRISM contains routines for the storage of spectra in database files, import/export of ENVI spectral libraries, importation of field spectra, correction of spectra to absolute reflectance, arithmetic operations on spectra, interactive continuum removal and comparison of spectral features, correction of imaging spectrometer data to ground-calibrated reflectance, and identification and mapping of materials using spectral feature-based analysis of reflectance data. This report provides step-by-step instructions for installing the PRISM software and running its functions.

Study of dynamical process of heat denaturation in optically trapped single microorganisms by near-infrared Raman spectroscopy

NASA Astrophysics Data System (ADS)

Xie, Changan; Li, Yong-qing; Tang, Wei; Newton, Ronald J.

2003-11-01

The development of laser traps has made it possible to investigate single cells and record real-time Raman spectra during a heat-denaturation process when the temperature of the surrounding medium is increased. Large changes in the phenylalanine band (1004 cm-1) of near-infrared spectra between living and heat-treated cells were observed in yeast and Escerichia coli and Enterobacter aerogenes bacteria. This change appears to reflect the change in environment of phenylalanine as proteins within the cells unfold as a result of increasing temperatures. As a comparison, we measured Raman spectra of native and heat-denatured solutions of bovine serum albumin proteins, and a similar change in the phenylalanine band of spectra was observed. In addition, we measured Raman spectra of native and heat-treated solutions of pure phenylalanine molecules; no observable difference in vibrational spectra was observed. These findings may make it possible to study conformational changes in proteins within single cells.

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.

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).

Thermal-infrared spectral observations of geologic materials in emission

NASA Technical Reports Server (NTRS)

Christensen, Philip R.; Luth, Sharon J.

1987-01-01

The thermal-infrared spectra of geologic materials in emission were studied using the prototype Thermal Emission Spectrometer (TES). A variety of of processes and surface modifications that may influence or alter the spectra of primary rock materials were studied. It was confirmed that thermal emission spectra contain the same absorption features as those observed in transmission and reflection spectra. It was confirmed that the TES instrument can be used to obtain relevant spectra for analysis of rock and mineral composition.

Rapid in situ detection of alkaloids in plant tissue under ambient conditions using desorption electrospray ionization.

PubMed

Talaty, Nari; Takáts, Zoltán; Cooks, R Graham

2005-12-01

Desorption electrospray ionization (DESI) mass spectrometry is applied to the in situ detection of alkaloids in the tissue of poison hemlock (Conium maculatum), jimsonweed (Datura stramonium) and deadly nightshade (Atropa belladonna). The experiment is carried out by electrospraying micro-droplets of solvent onto native or freshly-cut plant tissue surfaces. No sample preparation is required and the mass spectra are recorded under ambient conditions, in times of a few seconds. The impact of the sprayed droplets on the surface produces gaseous ions from organic compounds originally present in the plant tissue. The effects of operating parameters, including the electrospray high voltage, heated capillary temperature, the solvent infusion rate and the carrier gas pressure on analytical performance are evaluated and optimized. Different types of plant material are analyzed including seeds, stems, leaves, roots and flowers. All the previously reported alkaloids have been detected in C. maculatum, while fifteen out of nineteen known alkaloids for D. stramonium and the principal alkaloids of A. belladonna were also identified. All identifications were confirmed by tandem mass spectrometry. Results obtained show similar mass spectra, number of alkaloids, and signal intensities to those obtained when extraction and separation processes are performed prior to mass spectrometric analysis. Evidence is provided that DESI ionization occurs by both a gas-phase ionization process and by a droplet pick-up mechanism. Quantitative precision of DESI is compared with conventional electrospray ionization mass spectrometry (after sample workup) and the RSD values for the same set of 25 dicotyledonous C. maculatum seeds (one half of each seed analyzed by ESI and the other by DESI) are 9.8% and 5.2%, respectively.

Modeling the chemistry of plasma polymerization using mass spectrometry.

PubMed

Ihrig, D F; Stockhaus, J; Scheide, F; Winkelhake, Oliver; Streuber, Oliver

2003-04-01

The goal of the project is a solvent free painting shop. The environmental technologies laboratory is developing processes of plasma etching and polymerization. Polymerized thin films are first-order corrosion protection and primer for painting. Using pure acetylene we get very nice thin films which were not bonded very well. By using air as bulk gas it is possible to polymerize, in an acetylene plasma, well bonded thin films which are stable first-order corrosion protections and good primers. UV/Vis spectroscopy shows nitrogen oxide radicals in the emission spectra of pure nitrogen and air. But nitrogen oxide is fully suppressed in the presence of acetylene. IR spectroscopy shows only C=O, CH(2) and CH(3) groups but no nitrogen species. With the aid of UV/Vis spectra and the chemistry of ozone formation it is possible to define reactive traps and steps, molecule depletion and processes of proton scavenging and proton loss. Using a numerical model it is possible to evaluate these processes and to calculate theoretical mass spectra. Adjustment of theoretical mass spectra to real measurements leads to specific channels of polymerization which are driven by radicals especially the acetyl radical. The estimated theoretical mass spectra show the specific channels of these chemical processes. It is possible to quantify these channels. This quantification represents the mass flow through this chemical system. With respect to these chemical processes it is possible to have an idea of pollutant production processes.

A two-dimensionally coincident second difference cosmic ray spike removal method for the fully automated processing of Raman spectra.

PubMed

Schulze, H Georg; Turner, Robin F B

2014-01-01

Charge-coupled device detectors are vulnerable to cosmic rays that can contaminate Raman spectra with positive going spikes. Because spikes can adversely affect spectral processing and data analyses, they must be removed. Although both hardware-based and software-based spike removal methods exist, they typically require parameter and threshold specification dependent on well-considered user input. Here, we present a fully automated spike removal algorithm that proceeds without requiring user input. It is minimally dependent on sample attributes, and those that are required (e.g., standard deviation of spectral noise) can be determined with other fully automated procedures. At the core of the method is the identification and location of spikes with coincident second derivatives along both the spectral and spatiotemporal dimensions of two-dimensional datasets. The method can be applied to spectra that are relatively inhomogeneous because it provides fairly effective and selective targeting of spikes resulting in minimal distortion of spectra. Relatively effective spike removal obtained with full automation could provide substantial benefits to users where large numbers of spectra must be processed.

Could the differences in the biochemistry of prostate carcinoma compared to benign prostate tissue biopsy fragments be evaluated through Raman spectroscopy?

NASA Astrophysics Data System (ADS)

Silveira, Landulfo; Leite, Kátia Ramos M.; Srougi, Miguel; Silveira, Fabrício L.; Pacheco, Marcos Tadeu T.; Zângaro, Renato A.; Pasqualucci, Carlos A.

2013-03-01

It has been proposed a spectral model to evaluate the biochemical differences between prostate carcinoma and benign fragments using dispersive Raman spectroscopy. We have examined 51 prostate fragments from surgically removed PrCa; each fragment was snap-frozen and stored (-80°C) prior spectral analysis. Raman spectrum was measured using a Raman spectrometer (830 nm excitation) coupled to a fiber-optic probe. Integration time and laser power were set to 50 s and 300 mW, respectively. It has been collected triplicate spectra from each fragment (total 153 spectra). Some samples exhibited a strong fluorescence, which was removed by a 7th order polynomial fitting. It has been developed a spectral model based on the least-squares fitting of the spectra of pure biochemicals (actin, collagen, elastin, carotene, glycogen, phosphatidylcholine, hemoglobin, and water) with the spectra of tissues, where the fitting parameters are the relative contribution of the compounds to the tissue spectrum. The spectra (600-1800 cm-1 range) are dominated by bands of proteins; it has been found a small difference in the mean spectra of PrCa compared to the benign tissue, mainly in the 1000-1400 cm-1 region, indicating similar biochemical constitution. The spectral fitting model revealed that elastin and phosphatidylcholine were increased in PrCa, whereas blood and water were reduced in malignant lesions (p < 0.05). A discrimination of PrCa from benign tissue using Mahalanobis distance applied to the contribution of elastin, hemoglobin and phosphatidylcholine resulted in sensitivity of 72% and specificity of 70%.

Innovative spectrophotometric methods for simultaneous estimation of the novel two-drug combination: Sacubitril/Valsartan through two manipulation approaches and a comparative statistical study

NASA Astrophysics Data System (ADS)

Eissa, Maya S.; Abou Al Alamein, Amal M.

2018-03-01

Different innovative spectrophotometric methods were introduced for the first time for simultaneous quantification of sacubitril/valsartan in their binary mixture and in their combined dosage form without prior separation through two manipulation approaches. These approaches were developed and based either on two wavelength selection in zero-order absorption spectra namely; dual wavelength method (DWL) at 226 nm and 275 nm for valsartan, induced dual wavelength method (IDW) at 226 nm and 254 nm for sacubitril and advanced absorbance subtraction (AAS) based on their iso-absorptive point at 246 nm (λiso) and 261 nm (sacubitril shows equal absorbance values at the two selected wavelengths) or on ratio spectra using their normalized spectra namely; ratio difference spectrophotometric method (RD) at 225 nm and 264 nm for both of them in their ratio spectra, first derivative of ratio spectra (DR1) at 232 nm for valsartan and 239 nm for sacubitril and mean centering of ratio spectra (MCR) at 260 nm for both of them. Both sacubitril and valsartan showed linearity upon application of these methods in the range of 2.5-25.0 μg/mL. The developed spectrophotmetric methods were successfully applied to the analysis of their combined tablet dosage form ENTRESTO™. The adopted spectrophotometric methods were also validated according to ICH guidelines. The results obtained from the proposed methods were statistically compared to a reported HPLC method using Student t-test, F-test and a comparative study was also developed with one-way ANOVA, showing no statistical difference in accordance to precision and accuracy.

PepsNMR for 1H NMR metabolomic data pre-processing.

PubMed

Martin, Manon; Legat, Benoît; Leenders, Justine; Vanwinsberghe, Julien; Rousseau, Réjane; Boulanger, Bruno; Eilers, Paul H C; De Tullio, Pascal; Govaerts, Bernadette

2018-08-17

In the analysis of biological samples, control over experimental design and data acquisition procedures alone cannot ensure well-conditioned 1 H NMR spectra with maximal information recovery for data analysis. A third major element affects the accuracy and robustness of results: the data pre-processing/pre-treatment for which not enough attention is usually devoted, in particular in metabolomic studies. The usual approach is to use proprietary software provided by the analytical instruments' manufacturers to conduct the entire pre-processing strategy. This widespread practice has a number of advantages such as a user-friendly interface with graphical facilities, but it involves non-negligible drawbacks: a lack of methodological information and automation, a dependency of subjective human choices, only standard processing possibilities and an absence of objective quality criteria to evaluate pre-processing quality. This paper introduces PepsNMR to meet these needs, an R package dedicated to the whole processing chain prior to multivariate data analysis, including, among other tools, solvent signal suppression, internal calibration, phase, baseline and misalignment corrections, bucketing and normalisation. Methodological aspects are discussed and the package is compared to the gold standard procedure with two metabolomic case studies. The use of PepsNMR on these data shows better information recovery and predictive power based on objective and quantitative quality criteria. Other key assets of the package are workflow processing speed, reproducibility, reporting and flexibility, graphical outputs and documented routines. Copyright © 2018 Elsevier B.V. All rights reserved.

Mössbauer spectra linearity improvement by sine velocity waveform followed by linearization process

NASA Astrophysics Data System (ADS)

Kohout, Pavel; Frank, Tomas; Pechousek, Jiri; Kouril, Lukas

2018-05-01

This note reports the development of a new method for linearizing the Mössbauer spectra recorded with a sine drive velocity signal. Mössbauer spectra linearity is a critical parameter to determine Mössbauer spectrometer accuracy. Measuring spectra with a sine velocity axis and consecutive linearization increases the linearity of spectra in a wider frequency range of a drive signal, as generally harmonic movement is natural for velocity transducers. The obtained data demonstrate that linearized sine spectra have lower nonlinearity and line width parameters in comparison with those measured using a traditional triangle velocity signal.

AUTOMATED UNSUPERVISED CLASSIFICATION OF THE SLOAN DIGITAL SKY SURVEY STELLAR SPECTRA USING k-MEANS CLUSTERING

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

Sanchez Almeida, J.; Allende Prieto, C., E-mail: jos@iac.es, E-mail: callende@iac.es

2013-01-20

Large spectroscopic surveys require automated methods of analysis. This paper explores the use of k-means clustering as a tool for automated unsupervised classification of massive stellar spectral catalogs. The classification criteria are defined by the data and the algorithm, with no prior physical framework. We work with a representative set of stellar spectra associated with the Sloan Digital Sky Survey (SDSS) SEGUE and SEGUE-2 programs, which consists of 173,390 spectra from 3800 to 9200 A sampled on 3849 wavelengths. We classify the original spectra as well as the spectra with the continuum removed. The second set only contains spectral lines,more » and it is less dependent on uncertainties of the flux calibration. The classification of the spectra with continuum renders 16 major classes. Roughly speaking, stars are split according to their colors, with enough finesse to distinguish dwarfs from giants of the same effective temperature, but with difficulties to separate stars with different metallicities. There are classes corresponding to particular MK types, intrinsically blue stars, dust-reddened, stellar systems, and also classes collecting faulty spectra. Overall, there is no one-to-one correspondence between the classes we derive and the MK types. The classification of spectra without continuum renders 13 classes, the color separation is not so sharp, but it distinguishes stars of the same effective temperature and different metallicities. Some classes thus obtained present a fairly small range of physical parameters (200 K in effective temperature, 0.25 dex in surface gravity, and 0.35 dex in metallicity), so that the classification can be used to estimate the main physical parameters of some stars at a minimum computational cost. We also analyze the outliers of the classification. Most of them turn out to be failures of the reduction pipeline, but there are also high redshift QSOs, multiple stellar systems, dust-reddened stars, galaxies, and, finally, odd spectra whose nature we have not deciphered. The template spectra representative of the classes are publicly available in the online journal.« less

A Novel Semi-Supervised Methodology for Extracting Tumor Type-Specific MRS Sources in Human Brain Data

PubMed Central

Ortega-Martorell, Sandra; Ruiz, Héctor; Vellido, Alfredo; Olier, Iván; Romero, Enrique; Julià-Sapé, Margarida; Martín, José D.; Jarman, Ian H.; Arús, Carles; Lisboa, Paulo J. G.

2013-01-01

Background The clinical investigation of human brain tumors often starts with a non-invasive imaging study, providing information about the tumor extent and location, but little insight into the biochemistry of the analyzed tissue. Magnetic Resonance Spectroscopy can complement imaging by supplying a metabolic fingerprint of the tissue. This study analyzes single-voxel magnetic resonance spectra, which represent signal information in the frequency domain. Given that a single voxel may contain a heterogeneous mix of tissues, signal source identification is a relevant challenge for the problem of tumor type classification from the spectroscopic signal. Methodology/Principal Findings Non-negative matrix factorization techniques have recently shown their potential for the identification of meaningful sources from brain tissue spectroscopy data. In this study, we use a convex variant of these methods that is capable of handling negatively-valued data and generating sources that can be interpreted as tumor class prototypes. A novel approach to convex non-negative matrix factorization is proposed, in which prior knowledge about class information is utilized in model optimization. Class-specific information is integrated into this semi-supervised process by setting the metric of a latent variable space where the matrix factorization is carried out. The reported experimental study comprises 196 cases from different tumor types drawn from two international, multi-center databases. The results indicate that the proposed approach outperforms a purely unsupervised process by achieving near perfect correlation of the extracted sources with the mean spectra of the tumor types. It also improves tissue type classification. Conclusions/Significance We show that source extraction by unsupervised matrix factorization benefits from the integration of the available class information, so operating in a semi-supervised learning manner, for discriminative source identification and brain tumor labeling from single-voxel spectroscopy data. We are confident that the proposed methodology has wider applicability for biomedical signal processing. PMID:24376744

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.

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.

Disentangling Time-series Spectra with Gaussian Processes: Applications to Radial Velocity Analysis

NASA Astrophysics Data System (ADS)

Czekala, Ian; Mandel, Kaisey S.; Andrews, Sean M.; Dittmann, Jason A.; Ghosh, Sujit K.; Montet, Benjamin T.; Newton, Elisabeth R.

2017-05-01

Measurements of radial velocity variations from the spectroscopic monitoring of stars and their companions are essential for a broad swath of astrophysics; these measurements provide access to the fundamental physical properties that dictate all phases of stellar evolution and facilitate the quantitative study of planetary systems. The conversion of those measurements into both constraints on the orbital architecture and individual component spectra can be a serious challenge, however, especially for extreme flux ratio systems and observations with relatively low sensitivity. Gaussian processes define sampling distributions of flexible, continuous functions that are well-motivated for modeling stellar spectra, enabling proficient searches for companion lines in time-series spectra. We introduce a new technique for spectral disentangling, where the posterior distributions of the orbital parameters and intrinsic, rest-frame stellar spectra are explored simultaneously without needing to invoke cross-correlation templates. To demonstrate its potential, this technique is deployed on red-optical time-series spectra of the mid-M-dwarf binary LP661-13. We report orbital parameters with improved precision compared to traditional radial velocity analysis and successfully reconstruct the primary and secondary spectra. We discuss potential applications for other stellar and exoplanet radial velocity techniques and extensions to time-variable spectra. The code used in this analysis is freely available as an open-source Python package.

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.

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

Zhao, Lulu; Zhang, Ming; Rassoul, Hamid K., E-mail: lzhao@fit.edu

Previous investigations on the energy spectra of solar energetic particle (SEP) events revealed that the energy spectra observed at 1 au often show double power laws with break energies from one to tens of MeV/nuc. In order to determine whether the double power-law features result from the SEP source or the interplanetary transport process from the Sun to 1 au, we separately analyze the SEP spectra in the decay phase, during which the transport effect is minimum. In this paper, we reported three events observed by the Interplanetary Monitory Platform 8 spacecraft, which occurred on 1977 September 19, November 22,more » and 1979 March 1. For the first two events, the event-integrated spectra of protons possess double power-law profiles with break energies in a range of several MeV to tens of MeV, while the spectra integrated in the decay (reservoir) phase yield single power laws. Moreover, a general trend from a double power law at the rising phase to a single power law at the decay phase is observed. For the third event, both the event-integrated and the reservoir spectra show double power-law features. However, the difference between the low- and high-energy power-law indices is smaller for the reservoir spectrum than the event-integrated spectrum. These features were reproduced by solving the 1D diffusion equation analytically and we suggest that the transport process, especially the diffusion process, plays an important role in breaking the energy spectra.« less

ImatraNMR: novel software for batch integration and analysis of quantitative NMR spectra.

PubMed

Mäkelä, A V; Heikkilä, O; Kilpeläinen, I; Heikkinen, S

2011-08-01

Quantitative NMR spectroscopy is a useful and important tool for analysis of various mixtures. Recently, in addition of traditional quantitative 1D (1)H and (13)C NMR methods, a variety of pulse sequences aimed for quantitative or semiquantitative analysis have been developed. To obtain actual usable results from quantitative spectra, they must be processed and analyzed with suitable software. Currently, there are many processing packages available from spectrometer manufacturers and third party developers, and most of them are capable of analyzing and integration of quantitative spectra. However, they are mainly aimed for processing single or few spectra, and are slow and difficult to use when large numbers of spectra and signals are being analyzed, even when using pre-saved integration areas or custom scripting features. In this article, we present a novel software, ImatraNMR, designed for batch analysis of quantitative spectra. In addition to capability of analyzing large number of spectra, it provides results in text and CSV formats, allowing further data-analysis using spreadsheet programs or general analysis programs, such as Matlab. The software is written with Java, and thus it should run in any platform capable of providing Java Runtime Environment version 1.6 or newer, however, currently it has only been tested with Windows and Linux (Ubuntu 10.04). The software is free for non-commercial use, and is provided with source code upon request. Copyright © 2011 Elsevier Inc. All rights reserved.

A flow cell for measuring X-ray Compton scattering of liquid at temperatures up to 623 K and pressures up to 20 MPa

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

Ono, Takumi, E-mail: onot@scf.che.tohoku.ac.jp; Watanabe, Masaru; Sato, Yoshiyuki

2016-08-15

A flow-type cell was developed for measuring Compton scattering spectra of heat-sensitive aqueous solution. Compton scattering spectra of water and ethanol were measured in the region from ambient conditions to 623 K and 20 MPa. Compton profiles derived from measurement with the flow-type cell were comparable with those in the literature. Results obtained from the flow-type cell showed that delocalization of electronic charge density of water and ethanol at high temperatures occurred. Delocalization of the electronic charge density of ethanol was greater than that of water at high temperature, which is consistent with the prior works that use proton NMRmore » chemical shifts to describe hydrogen bonding.« less

Discovery and first models of the quadruply lensed quasar SDSS J1433+6007

NASA Astrophysics Data System (ADS)

Agnello, Adriano; Grillo, Claudio; Jones, Tucker; Treu, Tommaso; Bonamigo, Mario; Suyu, Sherry H.

2018-03-01

We report the discovery of the quadruply lensed quasar SDSS J1433+6007 (RA = 14:33:22.8, Dec. = +60:07:13.44), mined in the SDSS DR12 photometric catalogues using a novel outlier-selection technique, without prior spectroscopic or ultraviolet excess information. Discovery data obtained at the Nordic Optical Telescope (La Palma) show nearly identical quasar spectra at zs = 2.737 ± 0.003 and four quasar images in a fold configuration, one of which sits on a blue arc, with maximum separation 3.6 arcsec. The deflector redshift is zl = 0.407 ± 0.002, from Keck-ESI spectra. We describe the selection procedure, discovery and follow-up, image positions and BVRi magnitudes, and first results and forecasts from lens model fit to the relative image positions.

Expressions for the spherical-wave-structure function based on a bump spectrum model for the index of refraction

NASA Astrophysics Data System (ADS)

Richardson, Christina E.; Andrews, Larry C.

1991-07-01

New spectra models have recently been developed for the spatial power spectra of temperature and refractive index fluctuations in the atmospheric boundary layer showing the characteristic 'bump' just prior to the dissipation ranges. Theoretical work involving these new models has led to new expressions for the phase structure function associated with a plane optical wave, although most experimental work has involved spherical waves. Following techniques similar to those used for the plane wave analysis, new expressions valid in geometrical and diffraction regimes are developed here for the phase structure function of a spherical optical wave propagating through clear-air atmospheric turbulence. Useful asymptotic formulas for small separation distances and the inertial subrange are derived from these general expressions.

Observations of proton spectra (1.0 less than or equal to proton energy less than or equal to 300 keV) and pitch angle distributions at the plasmapause

NASA Technical Reports Server (NTRS)

Williams, D. J.; Fritz, T. A.; Konradi, A.

1972-01-01

Detailed proton spectral and pitch angle distribution observations were obtained from two proton detectors and a fluxgate magnetometer flown on Small Scientific Satellite A (Explorer 45). The data of interest are from orbit 99 in-bound occurring on 17 December 1971, some 8 hours prior to the sudden commencement of a magnetic storm. The data are consistent with the initiation of ion cyclotron instability when certain requirements are met. These criteria are met initially at the altitude at which the sudden intensity decrease occurs. However, after the initiation of the instability, the linear theory is unable to explain the further evolution of intensities, pitch angle distributions, and energy spectra of the ring current particles.

Mono-isotope Prediction for Mass Spectra Using Bayes Network.

PubMed

Li, Hui; Liu, Chunmei; Rwebangira, Mugizi Robert; Burge, Legand

2014-12-01

Mass spectrometry is one of the widely utilized important methods to study protein functions and components. The challenge of mono-isotope pattern recognition from large scale protein mass spectral data needs computational algorithms and tools to speed up the analysis and improve the analytic results. We utilized naïve Bayes network as the classifier with the assumption that the selected features are independent to predict mono-isotope pattern from mass spectrometry. Mono-isotopes detected from validated theoretical spectra were used as prior information in the Bayes method. Three main features extracted from the dataset were employed as independent variables in our model. The application of the proposed algorithm to publicMo dataset demonstrates that our naïve Bayes classifier is advantageous over existing methods in both accuracy and sensitivity.

Laboratory investigations of Mars - Chemical and spectroscopic characteristics of a suite of clays as Mars soil analogs

NASA Technical Reports Server (NTRS)

Banin, Amos; Carle, Glenn C.; Chang, Sherwood; Coyne, Lelia M.; Orenberg, James B.

1988-01-01

A model system of Mars soil analog materials (MSAMs) was prepared, and the properties of these clays, such as chemical composition, surface-ion composition, water adsorption isotherms, and reflectance spectra, were examined. The results of these studies, performed along with simulations of the Viking Labeled Release Experiement using MSAMs, indicate that surface iron and adsorbed water are important determinants of clay behavior, as evidenced by changes in reflectance, water absorption, and clay surface reactions. The paper discusses the relevance of these results to the two major questions raised by prior explorations of Mars: has there ever been abundant water on Mars, and why is the iron found in the Martian soil not readily seen in the reflectance spectra of the surface?

International AGN Watch: Continuous Monitoring of NGC 4151

NASA Technical Reports Server (NTRS)

Crenshaw, D. M.

1995-01-01

The nucleus of NGC 4151 was observed continuously with the International Ultraviolet Explorer (IUE) for 9.3 days, yielding a pair of LWP and SWP spectra every 70 minutes, and during four-hour periods for 4 days prior to and 5 days after the continuous monitoring period. The sampling frequency of the observations is an order of magnitude higher than that of any previous UV monitoring campaign on a Seyfert galaxy.

DXRaySMCS: a user-friendly interface developed for prediction of diagnostic radiology X-ray spectra produced by Monte Carlo (MCNP-4C) simulation.

PubMed

Bahreyni Toossi, M T; Moradi, H; Zare, H

2008-01-01

In this work, the general purpose Monte Carlo N-particle radiation transport computer code (MCNP-4C) was used for the simulation of X-ray spectra in diagnostic radiology. The electron's path in the target was followed until its energy was reduced to 10 keV. A user-friendly interface named 'diagnostic X-ray spectra by Monte Carlo simulation (DXRaySMCS)' was developed to facilitate the application of MCNP-4C code for diagnostic radiology spectrum prediction. The program provides a user-friendly interface for: (i) modifying the MCNP input file, (ii) launching the MCNP program to simulate electron and photon transport and (iii) processing the MCNP output file to yield a summary of the results (relative photon number per energy bin). In this article, the development and characteristics of DXRaySMCS are outlined. As part of the validation process, output spectra for 46 diagnostic radiology system settings produced by DXRaySMCS were compared with the corresponding IPEM78. Generally, there is a good agreement between the two sets of spectra. No statistically significant differences have been observed between IPEM78 reported spectra and the simulated spectra generated in this study.

MALDI MS analysis of oligonucleotides: desalting by functional magnetite beads using microwave-assisted extraction.

PubMed

Chen, Wei-Yu; Chen, Yu-Chie

2007-11-01

The presence of alkali cation adductions of oligonucleotides commonly deteriorates matrix-assisted laser desorption/ionization (MALDI) mass spectra. Thus, desalting is required for oligonucleotide samples prior to MALDI MS analysis in order to prevent the mass spectra from developing poor quality. In this paper, we demonstrate a new approach to extract traces of oligonucleotides from aqueous solutions containing high concentrations of salts using microwave-assisted extraction. The C18-presenting magnetite beads, capable of absorbing microwave irradiation, are used as affinity probes for oligonucleotides with the addition of triethylammonium acetate as the counterions. This new microwave-assisted extraction approach using magnetite beads as the trapping agents and as microwave-absorbers has been demonstrated to be very effective in the selective binding of oligonucleotides from aqueous solutions. The extraction of oligonucleotides from solutions onto the C18-presenting magnetite beads takes only 30 s to enrich oligonucleotides in sufficient quantities for MALDI MS analysis. After using this desalting approach, alkali cation adductions of oligonucleotides are dramatically reduced in the MALDI mass spectra. The presence of saturated NaCl (approximately 6 M) in the oligonucleotide sample is tolerated without degrading the mass spectra. The detection limit for d(A)6 is approximately 2.8 fmol.

Frontiers of Two-Dimensional Correlation Spectroscopy. Part 1. New concepts and noteworthy developments

NASA Astrophysics Data System (ADS)

Noda, Isao

2014-07-01

A comprehensive survey review of new and noteworthy developments, which are advancing forward the frontiers in the field of 2D correlation spectroscopy during the last four years, is compiled. This review covers books, proceedings, and review articles published on 2D correlation spectroscopy, a number of significant conceptual developments in the field, data pretreatment methods and other pertinent topics, as well as patent and publication trends and citation activities. Developments discussed include projection 2D correlation analysis, concatenated 2D correlation, and correlation under multiple perturbation effects, as well as orthogonal sample design, predicting 2D correlation spectra, manipulating and comparing 2D spectra, correlation strategy based on segmented data blocks, such as moving-window analysis, features like determination of sequential order and enhanced spectral resolution, statistical 2D spectroscopy using covariance and other statistical metrics, hetero-correlation analysis, and sample-sample correlation technique. Data pretreatment operations prior to 2D correlation analysis are discussed, including the correction for physical effects, background and baseline subtraction, selection of reference spectrum, normalization and scaling of data, derivatives spectra and deconvolution technique, and smoothing and noise reduction. Other pertinent topics include chemometrics and statistical considerations, peak position shift phenomena, variable sampling increments, computation and software, display schemes, such as color coded format, slice and power spectra, tabulation, and other schemes.

The effect of surface pre-conditioning treatments on the local composition of Zr-based conversion coatings formed on aluminium alloys

NASA Astrophysics Data System (ADS)

Cerezo, J.; Vandendael, I.; Posner, R.; de Wit, J. H. W.; Mol, J. M. C.; Terryn, H.

2016-03-01

This study investigates the effect of different alkaline, acidic and thermal pre-conditioning treatments applied to different Al alloy surfaces. The obtained results are compared to the characteristics of Zr-based conversion coatings that were subsequently generated on top of these substrates. Focus is laid on typical elemental distributions on the sample surfaces, in particular on the amount of precipitated functional additives such as Cu species that are present in the substrate matrix as well as in the conversion bath solutions. To this aim, Field Emission Auger Electron spectra, depth profiles and surface maps with superior local resolution were acquired and compared to scanning electron microscopy images of the sample. The results show how de-alloying processes, which occur at and around intermetallic particles in the Al matrix during typical industrial alkaline or acidic cleaning procedures, provide a significant source of crystallization cores for any following coating processes. This is in particular due for Cu-species, as the resulting local Cu structures on the surface strongly affect the film formation and compositions of state-of-the-art Zr-based films. The findings are highly relevant for industrial treatments of aluminium surfaces, especially for those that undergo corrosion protection and painting process steps prior to usage.

Diffuse reflectance spectroscopy from 400-1600 nm to evaluate tumor resection margins during head and neck surgery (Conference Presentation)

NASA Astrophysics Data System (ADS)

Brouwer de Koning, Susan G.; Baltussen, E. J. M.; Karakullukcu, M. Baris; Smit, L.; van Veen, R. L. P.; Hendriks, Benno H. W.; Sterenborg, H. J. C. M.; Ruers, Theo J. M.

2017-02-01

This ex vivo study evaluates the feasibility of diffuse reflectance spectroscopy (DRS) for discriminating tumor from healthy oral tissue, with the aim to develop a technique that can be used to determine a complete excision of tumor through intraoperative margin assessment. DRS spectra were acquired on fresh surgical specimens from patients with an oral squamous cell carcinoma. The spectra represent a measure of diffuse light reflectance (wavelength range of 400-1600 nm), detected after illuminating tissue with a source fiber at 1.0 and 2.0 mm distances from a detection fiber. Spectra were obtained from 23 locations of tumor tissue and 16 locations of healthy muscle tissue. Biopsies were taken from all measured locations to facilitate an optimal correlation between spectra and pathological information. The area under the spectrum was used as a parameter to classify spectra of tumor and healthy tissue. Next, a receiver operating characteristics (ROC) analysis was performed to provide the area under the receiver operating curve (AUROC) as a measure for discriminative power. The area under the spectrum between 650 and 750 nm was used in the ROC analysis and provided AUROC values of 0.99 and 0.97, for distances of 1 mm and 2 mm between source and detector fiber, respectively. DRS can discriminate tumor from healthy oral tissue in an ex vivo setting. More specimens are needed to further evaluate this technique with component analyses and classification methods, prior to in vivo patient measurements.

The role of satellite directional wave spectra for the improvement of the ocean-waves coupling

NASA Astrophysics Data System (ADS)

Aouf, Lotfi; Hauser, Danièle; Chapron, Bertrand

2017-04-01

Swell waves are well captured by the Synthetic Aperture Radar (SAR) which provides the directional wave spectra for waves roughly larger than 200 m. Since the launch of sentinel-1A and 1B SAR directional wave spectra are available to improve the swell wave forecasting and the coupling processes at the air-sea interface. Moreover next year CFOSAT mission will provide directional wave spectra for waves with wavelengths comprised between 70 to 500 m. This study aims to evaluate the assimilation of SAR and synthetic CFOSAT wave spectra on the coupling between the wave model MFWAM and the ocean model NEMO. Three coupling processes as described in Breivik et al. (2014) of Stokes-Coriolis forcing, the ocean side stress and the turbulence injected by the wave breaking in the ocean mixed layer have been used. a coupling run is performed with and without assimilation of directional wave spectra. the impact of SAR wave data on key parameters such as surface sea temperature, currents and salinity is investigated. Particular attention is carried out for ocean areas with swell dominant wave climate.

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.

SOME NEW PROCESSING TECHNIQUES FOR THE IMPERIAL VALLEY 1979 AFTERSHOCKS.

USGS Publications Warehouse

Brady, A. Gerald; ,

1983-01-01

This paper describes some of the features of the latest processing improvements that the U. S. Geological Survey (USGS) is currently applying to strong-motion accelerograms from the national network of permanent stations. At the same time it introduces the application of this processing to the set of Imperial Valley aftershocks recorded following the main shock of October 15, 1979. Earlier processing of the 22 main shock recordings provided corrected accelerations, velocity and displacement, response spectra, and Fourier spectra.

Effect of clay content on morphology and processability of electrospun keratin/poly(lactic acid) nanofiber.

PubMed

Isarankura Na Ayutthaya, Siriorn; Tanpichai, Supachok; Sangkhun, Weradesh; Wootthikanokkhan, Jatuphorn

2016-04-01

This research work has concerned the development of volatile organic compounds (VOCs) removal filters from biomaterials, based on keratin extracted from chicken feather waste and poly(lactic acid) (PLA) (50/50%w/w) blend. Clay (Na-montmorillonite) was also added to the blend solution prior to carrying out an electro-spinning process. The aim of this study was to investigate the effect of clay content on viscosity, conductivity, and morphology of the electrospun fibers. Scanning electron micrographs showed that smooth and bead-free fibers were obtained when clay content used was below 2 pph. XRD patterns of the electrospun fibers indicated that the clay was intercalated and exfoliated within the polymers matrix. Percentage crystallinity of keratin in the blend increased after adding the clay, as evidenced from FTIR spectra and DSC thermograms. Transmission electron micrographs revealed a kind of core-shell structure with clay being predominately resided within the keratin rich shell and at the interfacial region. Filtration performance of the electrospun keratin/PLA fibers, described in terms of pressure drop and its capability of removing methylene blue, were also explored. Overall, our results demonstrated that it was possible to improve process-ability, morphology and filtration efficiency of the electrospun keratin fibers by adding a suitable amount of clay. Copyright © 2016 Elsevier B.V. All rights reserved.

Evaluating the efficiency of spectral resolution of univariate methods manipulating ratio spectra and comparing to multivariate methods: An application to ternary mixture in common cold preparation

NASA Astrophysics Data System (ADS)

Moustafa, Azza Aziz; Salem, Hesham; Hegazy, Maha; Ali, Omnia

2015-02-01

Simple, accurate, and selective methods have been developed and validated for simultaneous determination of a ternary mixture of Chlorpheniramine maleate (CPM), Pseudoephedrine HCl (PSE) and Ibuprofen (IBF), in tablet dosage form. Four univariate methods manipulating ratio spectra were applied, method A is the double divisor-ratio difference spectrophotometric method (DD-RD). Method B is double divisor-derivative ratio spectrophotometric method (DD-RD). Method C is derivative ratio spectrum-zero crossing method (DRZC), while method D is mean centering of ratio spectra (MCR). Two multivariate methods were also developed and validated, methods E and F are Principal Component Regression (PCR) and Partial Least Squares (PLSs). The proposed methods have the advantage of simultaneous determination of the mentioned drugs without prior separation steps. They were successfully applied to laboratory-prepared mixtures and to commercial pharmaceutical preparation without any interference from additives. The proposed methods were validated according to the ICH guidelines. The obtained results were statistically compared with the official methods where no significant difference was observed regarding both accuracy and precision.

Deciphering the Local Interstellar Spectra of Primary Cosmic-Ray Species with HELMOD

NASA Astrophysics Data System (ADS)

Boschini, M. J.; Della Torre, S.; Gervasi, M.; Grandi, D.; Jóhannesson, G.; La Vacca, G.; Masi, N.; Moskalenko, I. V.; Pensotti, S.; Porter, T. A.; Quadrani, L.; Rancoita, P. G.; Rozza, D.; Tacconi, M.

2018-05-01

Local interstellar spectra (LIS) of primary cosmic ray (CR) nuclei, such as helium, oxygen, and mostly primary carbon are derived for the rigidity range from 10 MV to ∼200 TV using the most recent experimental results combined with the state-of-the-art models for CR propagation in the Galaxy and in the heliosphere. Two propagation packages, GALPROP and HELMOD, are combined into a single framework that is used to reproduce direct measurements of CR species at different modulation levels, and at both polarities of the solar magnetic field. The developed iterative maximum-likelihood method uses GALPROP-predicted LIS as input to HELMOD, which provides the modulated spectra for specific time periods of the selected experiments for model–data comparison. The interstellar and heliospheric propagation parameters derived in this study are consistent with our prior analyses using the same methodology for propagation of CR protons, helium, antiprotons, and electrons. The resulting LIS accommodate a variety of measurements made in the local interstellar space (Voyager 1) and deep inside the heliosphere at low (ACE/CRIS, HEAO-3) and high energies (PAMELA, AMS-02).

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.

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.

Plasma turbulence in the ionosphere prior to earthquakes, some remarks on the DEMETER registrations

NASA Astrophysics Data System (ADS)

Błęcki, Jan; Parrot, Michel; Wronowski, Roman

2011-06-01

The question about presence of some precursors of the earthquakes has a long history. The answer is still not resolved, but researchers are looking for the effects which can be registered prior to earthquakes. One of the factors which has been found is the variation of the electromagnetic field observed on ground as well as onboard satellites. The disturbances of the electromagnetic field around areas of the earthquakes as pre-seismic events can occur few hours or even few days before the main shock. The payload of the DEMETER French microsatellite allows to measure waves and also some important plasma parameters (ion composition, electron density and temperature, energetic particles) with high temporal resolution in the ionosphere over the seismic regions. In the present work, analysis of the low frequency fluctuations of the electric fields for selected strong earthquakes in Japan (2004), China (2008), Taiwan (2006) and New Zealand (2009) are given. Special attention will be given to the study of the spectral characteristics of these variations and the search for nonlinear effects. This analysis is possible in the time interval where the waveform has been transmitted. The mechanism of the energy transmission from earthquakes to the ionosphere is not clear, but we can discuss the behavior of the ionospheric plasma and the search for instabilities which could be a source of electromagnetic field variations. A brief discussion of the characteristics of the spectra and multi-spectra is given in this paper. Attention is particularly given to the effect prior to the earthquake in New Zealand, when a nonlinear interaction leading to a lower hybrid wave generation was directly seen.

Innovative spectrophotometric methods for simultaneous estimation of the novel two-drug combination: Sacubitril/Valsartan through two manipulation approaches and a comparative statistical study.

PubMed

Eissa, Maya S; Abou Al Alamein, Amal M

2018-03-15

Different innovative spectrophotometric methods were introduced for the first time for simultaneous quantification of sacubitril/valsartan in their binary mixture and in their combined dosage form without prior separation through two manipulation approaches. These approaches were developed and based either on two wavelength selection in zero-order absorption spectra namely; dual wavelength method (DWL) at 226nm and 275nm for valsartan, induced dual wavelength method (IDW) at 226nm and 254nm for sacubitril and advanced absorbance subtraction (AAS) based on their iso-absorptive point at 246nm (λ iso ) and 261nm (sacubitril shows equal absorbance values at the two selected wavelengths) or on ratio spectra using their normalized spectra namely; ratio difference spectrophotometric method (RD) at 225nm and 264nm for both of them in their ratio spectra, first derivative of ratio spectra (DR 1 ) at 232nm for valsartan and 239nm for sacubitril and mean centering of ratio spectra (MCR) at 260nm for both of them. Both sacubitril and valsartan showed linearity upon application of these methods in the range of 2.5-25.0μg/mL. The developed spectrophotmetric methods were successfully applied to the analysis of their combined tablet dosage form ENTRESTO™. The adopted spectrophotometric methods were also validated according to ICH guidelines. The results obtained from the proposed methods were statistically compared to a reported HPLC method using Student t-test, F-test and a comparative study was also developed with one-way ANOVA, showing no statistical difference in accordance to precision and accuracy. Copyright © 2017 Elsevier B.V. All rights reserved.

A comparative study of novel spectrophotometric resolution techniques applied for pharmaceutical mixtures with partially or severely overlapped spectra

NASA Astrophysics Data System (ADS)

Lotfy, Hayam M.; Tawakkol, Shereen M.; Fahmy, Nesma M.; Shehata, Mostafa A.

2015-02-01

Simultaneous determination of mixtures of lidocaine hydrochloride (LH), flucortolone pivalate (FCP), in presence of chlorquinaldol (CQ) without prior separation steps was applied using either successive or progressive resolution techniques. According to the concentration of CQ the extent of overlapping changed so it can be eliminated from the mixture to get the binary mixture of LH and FCP using ratio subtraction method for partially overlapped spectra or constant value via amplitude difference followed by ratio subtraction or constant center followed by spectrum subtraction spectrum subtraction for severely overlapped spectra. Successive ratio subtraction was coupled with extended ratio subtraction, constant multiplication, derivative subtraction coupled constant multiplication, and spectrum subtraction can be applied for the analysis of partially overlapped spectra. On the other hand severely overlapped spectra can be analyzed by constant center and the novel methods namely differential dual wavelength (D1 DWL) for CQ, ratio difference and differential derivative ratio (D1 DR) for FCP, while LH was determined by applying constant value via amplitude difference followed by successive ratio subtraction, and successive derivative subtraction. The spectra of the cited drugs can be resolved and their concentrations are determined progressively from the same ratio spectrum using amplitude modulation method. The specificity of the developed methods was investigated by analyzing laboratory prepared mixtures and were successfully applied for the analysis of pharmaceutical formulations containing the cited drugs with no interference from additives. The proposed methods were validated according to the ICH guidelines. The obtained results were statistically compared with those of the official or reported methods; using student t-test, F-test, and one way ANOVA, showing no significant difference with respect to accuracy and precision.

Measurement of the background in Auger-Photoemission Spectra (APECS) associated with multi-electron and inelastic valence band photoemission processes

NASA Astrophysics Data System (ADS)

Joglekar, Prasad; Shastry, Karthik; Hulbert, Steven; Weiss, Alex

2014-03-01

Auger Photoelectron Coincidence Spectroscopy (APECS), in which the Auger spectra is measured in coincidence with the core level photoelectron, is capable of pulling difficult to observe low energy Auger peaks out of a large background due mostly to inelastically scattered valence band photoelectrons. However the APECS method alone cannot eliminate the background due to valence band VB photoemission processes in which the initial photon energy is shared by 2 or more electrons and one of the electrons is in the energy range of the core level photoemission peak. Here we describe an experimental method for estimating the contributions from these background processes in the case of an Ag N23VV Auger spectra obtained in coincidence with the 4p photoemission peak. A beam of 180eV photons was incident on a Ag sample and a series of coincidence measurements were made with one cylindrical mirror analyzer (CMA) set at a fixed energies between the core and the valence band and the other CMA scanned over a range corresponding to electrons leaving the surface between 0eV and the 70eV. The spectra obtained were then used to obtain an estimate of the background in the APECS spectra due to multi-electron and inelastic VB photoemission processes. NSF, Welch Foundation.

Disentangling Time-series Spectra with Gaussian Processes: Applications to Radial Velocity Analysis

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

Czekala, Ian; Mandel, Kaisey S.; Andrews, Sean M.

Measurements of radial velocity variations from the spectroscopic monitoring of stars and their companions are essential for a broad swath of astrophysics; these measurements provide access to the fundamental physical properties that dictate all phases of stellar evolution and facilitate the quantitative study of planetary systems. The conversion of those measurements into both constraints on the orbital architecture and individual component spectra can be a serious challenge, however, especially for extreme flux ratio systems and observations with relatively low sensitivity. Gaussian processes define sampling distributions of flexible, continuous functions that are well-motivated for modeling stellar spectra, enabling proficient searches formore » companion lines in time-series spectra. We introduce a new technique for spectral disentangling, where the posterior distributions of the orbital parameters and intrinsic, rest-frame stellar spectra are explored simultaneously without needing to invoke cross-correlation templates. To demonstrate its potential, this technique is deployed on red-optical time-series spectra of the mid-M-dwarf binary LP661-13. We report orbital parameters with improved precision compared to traditional radial velocity analysis and successfully reconstruct the primary and secondary spectra. We discuss potential applications for other stellar and exoplanet radial velocity techniques and extensions to time-variable spectra. The code used in this analysis is freely available as an open-source Python package.« less

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.

Observation of fast and slow interatomic Coulombic decay in argon dimers induced by electron-impact ionization

NASA Astrophysics Data System (ADS)

Ren, Xueguang; Miteva, Tsveta; Kolorenč, Přemysl; Gokhberg, Kirill; Kuleff, Alexander I.; Cederbaum, Lorenz S.; Dorn, Alexander

2017-09-01

We investigate the interatomic Coulombic decay (ICD) in argon dimers induced by electron-impact ionization (E0=90 eV ) using a multiparticle coincidence experiment in which the momentum vectors and, consequently, the kinetic energies for electrons and fragment ions are determined. The signature of the ICD process is obtained from a correlation map between ejected electron energy and kinetic energy release (KER) for Ar++Ar+ fragment ions where low-energy ICD electrons can be identified. Furthermore, two types of ICD processes, termed fast and slow interatomic decay, are separated by the ICD initial-state energies and projectile energy losses. The dependence of the energies of emitted low-energy ICD electrons on the initial-state energy is studied. ICD electron energy spectra and KER spectra are obtained separately for fast and slow decay processes where the KER spectra for the slow decay channel are strongly influenced by nuclear motion. The KER and ICD electron energy spectra are well reproduced by ab initio calculations.

Computational models of human vision with applications

NASA Technical Reports Server (NTRS)

Wandell, B. A.

1985-01-01

Perceptual problems in aeronautics were studied. The mechanism by which color constancy is achieved in human vision was examined. A computable algorithm was developed to model the arrangement of retinal cones in spatial vision. The spatial frequency spectra are similar to the spectra of actual cone mosaics. The Hartley transform as a tool of image processing was evaluated and it is suggested that it could be used in signal processing applications, GR image processing.

A potential vector of domoic acid: the swimming crab Polybius henslowii Leach (Decapoda-brachyura).

PubMed

Costa, Pedro R; Rodrigues, Susana M; Botelho, Maria J; Sampayo, Maria Antónia de M

2003-08-01

The swimming crab Polybius henslowii may play an important role in the movement of the amnesic shellfish toxin, domoic acid (DA), through the marine food chain. High DA concentrations have been determined in crab samples harvested along the Portuguese coast during the summer of 2002, reaching a level of 323.1 microg DA/g crab tissue. Toxin distribution in the different crab organs showed levels as high as 571.6 microg DA/g in the visceral tissues. Levels of toxin 4-12 times lower were detected in the remaining tissues. This crab might be a prominent vector of the toxin to higher trophic levels, including fishes, sea birds and even humans. In Portugal P. henslowii is commercialised during the summer in some local markets. DA concentrations were found close to the legal limit of 20 microg/g in samples purchased at Figueira da Foz market. The crabs are boiled prior to reaching the consumers. The cooking process was evaluated. Determination of toxin losses during the cooking process showed a toxin reduction higher than 50%. DA was determined by HPLC-UV and confirmed by spectra acquired with diode-array detector.

Early Pleistocene(?) pollen spectra from near Lake Tahoe, California

USGS Publications Warehouse

Adam, David P.

1973-01-01

Fossil pollen was recovered at Tahoe City, Calif., from beneath a 1.9-m.y.-old volcanic flow. Pollen counts of four fossil samples are compared with soil-surface pollen samples from the Sierra Nevada. The presence of Picea (spruce) pollen in the fossil samples suggests that summer drought conditions in the central Sierra Nevada were less severe prior to 1.9 m.y. ago than they are now.

Characteristics of exploding metal wires in water with three discharge types

NASA Astrophysics Data System (ADS)

Han, Ruoyu; Wu, Jiawei; Zhou, Haibin; Ding, Weidong; Qiu, Aici; Clayson, Thomas; Wang, Yanan; Ren, Hang

2017-07-01

This paper presents the characteristics of underwater electrical wire explosion (UEWE) with three discharge types, namely, Type-A, Type-B, and Type-C. Experiments were carried out with copper and tungsten wires (4 cm long and 50-300 μm in diameter) driven by a microsecond time-scale pulsed current source with 500 J stored energy. A time-integrated spectrometer and a photodiode were used to measure the optical emission of UEWE. A Polyvinylidene Fluoride probe was adopted to record the pressure waveforms. Experimental results indicate that from Type-A to Type-C, more energy deposits prior to the voltage peak and the first peak power increases drastically. This variation of energy deposition influences the optical emission and shock wave generation process. Specifically, the light intensity decreases by more than 90% and the peak of continuous spectra moves from ˜400 nm to ˜700 nm. In addition, the peak pressure of the first shock wave increases from ˜2 MPa to more than 7.5 MPa.

Low-Resolution Raman-Spectroscopy Combustion Thermometry

NASA Technical Reports Server (NTRS)

Nguyen, Quang-Viet; Kojima, Jun

2008-01-01

A method of optical thermometry, now undergoing development, involves low-resolution measurement of the spectrum of spontaneous Raman scattering (SRS) from N2 and O2 molecules. The method is especially suitable for measuring temperatures in high pressure combustion environments that contain N2, O2, or N2/O2 mixtures (including air). Methods based on SRS (in which scattered light is shifted in wavelength by amounts that depend on vibrational and rotational energy levels of laser-illuminated molecules) have been popular means of probing flames because they are almost the only methods that provide spatially and temporally resolved concentrations and temperatures of multiple molecular species in turbulent combustion. The present SRS-based method differs from prior SRS-based methods that have various drawbacks, a description of which would exceed the scope of this article. Two main differences between this and prior SRS-based methods are that it involves analysis in the frequency (equivalently, wavelength) domain, in contradistinction to analysis in the intensity domain in prior methods; and it involves low-resolution measurement of what amounts to predominantly the rotational Raman spectra of N2 and O2, in contradistinction to higher-resolution measurement of the vibrational Raman spectrum of N2 only in prior methods.

Towards label-free and site-specific probing of the local pH in proteins: pH-dependent deep UV Raman spectra of histidine and tyrosine

NASA Astrophysics Data System (ADS)

Bröermann, Andreas; Steinhoff, Heinz-Jürgen; Schlücker, Sebastian

2014-09-01

The site-specific pH is an experimental probe for assessing models of structural folding and function of a protein as well as protein-protein and protein-ligand interactions. It can be determined by various techniques such as NMR, FT-IR, fluorescence and EPR spectroscopy. The latter require the use of external labels, i.e., employ pH-dependent dyes and spin labels, respectively. In this contribution, we outline an approach to a label-free and site-specific method for determining the local pH using deep ultraviolet resonance Raman (UVRR) spectroscopic fingerprints of the aromatic amino acids histidine and tyrosine in combination with a robust algorithm that determines the pH value using three UVRR reference spectra and without prior knowledge of the pKa.

Excitation of Continuous and Discrete Modes in Incompressible Boundary Layers

NASA Technical Reports Server (NTRS)

Ashpis, David E.; Reshotko, Eli

1998-01-01

This report documents the full details of the condensed journal article by Ashpis & Reshotko (JFM, 1990) entitled "The Vibrating Ribbon Problem Revisited." A revised formal solution of the vibrating ribbon problem of hydrodynamic stability is presented. The initial formulation of Gaster (JFM, 1965) is modified by application of the Briggs method and a careful treatment of the complex double Fourier transform inversions. Expressions are obtained in a natural way for the discrete spectrum as well as for the four branches of the continuous spectra. These correspond to discrete and branch-cut singularities in the complex wave-number plane. The solutions from the continuous spectra decay both upstream and downstream of the ribbon, with the decay in the upstream direction being much more rapid than that in the downstream direction. Comments and clarification of related prior work are made.

Method bacterial endospore quantification using lanthanide dipicolinate luminescence

NASA Technical Reports Server (NTRS)

Venkateswaran, Kasthuri J. (Inventor); Kirby, James Patrick (Inventor); Ponce, Adrian (Inventor)

2007-01-01

A lanthanide is combined with a medium to be tested for endospores. The dipicolinic acid released from the endospores binds the lanthanides, which have distinctive emission (i.e., luminescence) spectra, and are detected using photoluminescence. The concentration of spores is determined by preparing a calibration curve generated from photoluminescence spectra of lanthanide complex mixed with spores of a known concentration. A lanthanide complex is used as the analysis reagent, and is comprised of lanthanide ions bound to multidentate ligands that increase the dipicolinic acid binding constant through a cooperative binding effect with respect to lanthanide chloride. The resulting combined effect of increasing the binding constant and eliminating coordinated water and multiple equilibria increase the sensitivity of the endospore assay by an estimated three to four orders of magnitude over prior art of endospore detection based on lanthanide luminescence.

A comparative study of ICH validated novel spectrophotometric techniques for resolving completely overlapping spectra of quaternary mixtures

NASA Astrophysics Data System (ADS)

Ali, Nouruddin W.; Abdelwahab, Nada S.; Abdelkawy, M.; Emam, Aml A.

2016-02-01

A pharmaceutically marketed mixture of Yohimbine, Alpha-tocopheryl acetate, Niacin, and Caffeine co-formulated as a promising therapy for erectile dysfunction. Simultaneous determination of the aforementioned pharmaceutical formulation without prior separation steps was applied using mean centering of ratio spectra and triple divisor spectrophotometric methods. Mean centering of ratio spectra method depended on using the mean centered ratio spectra in three successive steps which eliminated the derivative steps and so the signal to noise ratio was improved. The absorption spectra of the prepared solutions were measured in the wavelength range of 215-300 nm in the concentration ranges of 1-15, 3-15, 1-20, and 3-15 μg mL- 1 for Yohimbine, Alpha-tocopheryl acetate, Niacin, and Caffeine, respectively. The amplitudes of the mean centered third ratio spectra were measured at 250 nm and 268 nm for Yohimbine and Alpha-tocopheryl acetate, respectively and at peak to peak 272-273 and 262-263 nm for Niacin and Caffeine, respectively. In triple divisor method each drug in the quaternary mixture was determined by dividing the spectrum of the quaternary mixture by a standard spectrum of a mixture containing equal concentrations of the other three drugs. First derivative of these ratio spectra was obtained where determination could be achieved without any interference from the other three drugs. Amplitudes of 1-15, 3-15, 1-15, and 3-15 μg mL- 1 were used for selective determination of Yohimbine, Alpha-tocopheryl acetate, Niacin, and Caffeine, respectively. Laboratory prepared mixtures were analyzed by the developed novel methods to investigate their selectivity also, Super Act® capsules were successfully analyzed to ensure absence of interference from additives. The developed methods were validated according to the ICH guidelines. The proposed methods were statistically compared with each other and with the reported methods; using student t-test, F-test, and one way ANOVA, where no significant difference was found with respect to accuracy and precision.

Covariance J-resolved spectroscopy: Theory and application in vivo.

PubMed

Iqbal, Zohaib; Verma, Gaurav; Kumar, Anand; Thomas, M Albert

2017-08-01

Magnetic resonance spectroscopy (MRS) is a powerful tool capable of investigating the metabolic status of several tissues in vivo. In particular, single-voxel-based 1 H spectroscopy provides invaluable biochemical information from a volume of interest (VOI) and has therefore been used in a variety of studies. Unfortunately, typical one-dimensional MRS data suffer from severe signal overlap and thus important metabolites are difficult to distinguish. One method that is used to disentangle overlapping resonances is the two-dimensional J-resolved spectroscopy (JPRESS) experiment. Due to the long acquisition duration of the JPRESS experiment, a limited number of points are acquired in the indirect dimension, leading to poor spectral resolution along this dimension. Poor spectral resolution is problematic because proper peak assignment may be hindered, which is why the zero-filling method is often used to improve resolution as a post-processing step. However, zero-filling leads to spectral artifacts, which may affect visualization and quantitation of spectra. A novel method utilizing a covariance transformation, called covariance J-resolved spectroscopy (CovJ), was developed in order to improve spectral resolution along the indirect dimension (F 1 ). Comparison of simulated data demonstrates that peak structures remain qualitatively similar between JPRESS and the novel method along the diagonal region (F 1 = 0 Hz), whereas differences arise in the cross-peak (F 1 ≠0 Hz) regions. In addition, quantitative results of in vivo JPRESS data acquired on a 3T scanner show significant correlations (r 2 >0.86, p<0.001) when comparing the metabolite concentrations between the two methods. Finally, a quantitation algorithm, 'COVariance Spectral Evaluation of 1 H Acquisitions using Representative prior knowledge' (Cov-SEHAR), was developed in order to quantify γ-aminobutyric acid and glutamate from the CovJ spectra. These preliminary findings indicate that the CovJ method may be used to improve spectral resolution without hindering metabolite quantitation for J-resolved spectra. Copyright © 2017 John Wiley & Sons, Ltd.

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.

Covariance NMR Processing and Analysis for Protein Assignment.

PubMed

Harden, Bradley J; Frueh, Dominique P

2018-01-01

During NMR resonance assignment it is often necessary to relate nuclei to one another indirectly, through their common correlations to other nuclei. Covariance NMR has emerged as a powerful technique to correlate such nuclei without relying on error-prone peak peaking. However, false-positive artifacts in covariance spectra have impeded a general application to proteins. We recently introduced pre- and postprocessing steps to reduce the prevalence of artifacts in covariance spectra, allowing for the calculation of a variety of 4D covariance maps obtained from diverse combinations of pairs of 3D spectra, and we have employed them to assign backbone and sidechain resonances in two large and challenging proteins. In this chapter, we present a detailed protocol describing how to (1) properly prepare existing 3D spectra for covariance, (2) understand and apply our processing script, and (3) navigate and interpret the resulting 4D spectra. We also provide solutions to a number of errors that may occur when using our script, and we offer practical advice when assigning difficult signals. We believe such 4D spectra, and covariance NMR in general, can play an integral role in the assignment of NMR signals.

Ultrasonic Relaxation Study of 1-Alkyl-3-methylimidazolium-Based Room-Temperature Ionic Liquids: Probing the Role of Alkyl Chain Length in the Cation.

PubMed

Zorębski, Michał; Zorębski, Edward; Dzida, Marzena; Skowronek, Justyna; Jężak, Sylwia; Goodrich, Peter; Jacquemin, Johan

2016-04-14

Ultrasound absorption spectra of four 1-alkyl-3-methylimidazolium bis(trifluoromethylsulfonyl)imides were determined as a function of the alkyl chain length on the cation from 1-propyl to 1-hexyl from 293.15 to 323.15 K at ambient pressure. Herein, the ultrasound absorption measurements were carried out using a standard pulse technique within a frequency range from 10 to 300 MHz. Additionally, the speed of sound, density, and viscosity have been measured. The presence of strong dissipative processes during the ultrasound wave propagation was found experimentally, i.e., relaxation processes in the megahertz range were observed for all compounds over the whole temperature range. The relaxation spectra (both relaxation amplitude and relaxation frequency) were shown to be dependent on the alkyl side chain length of the 1-alkyl-3-methylimidazolium ring. In most cases, a single-Debye model described the absorption spectra very well. However, a comparison of the determined spectra with the spectra of a few other imidazolium-based ionic liquids reported in the literature (in part recalculated in this work) shows that the complexity of the spectra increases rapidly with the elongation of the alkyl chain length on the cation. This complexity indicates that both the volume viscosity and the shear viscosity are involved in relaxation processes even in relatively low frequency ranges. As a consequence, the sound velocity dispersion is present at relatively low megahertz frequencies.

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.

Predominance of multielectron processes contributing to the intrinsic spectra of low-energy Auger transitions in copper and gold

NASA Astrophysics Data System (ADS)

Mukherjee, S. F.; Shastry, K.; Weiss, A. H.

2011-10-01

Positron-annihilation-induced Auger electron spectroscopy (PAES) was used to obtain Cu and Au Auger spectra that are free of primary-beam-induced backgrounds by impinging the positrons at an energy below the secondary-electron-emission threshold. The removal of the core electron via annihilation in the PAES process resulted in the elimination of postcollision effects. The spectra indicate that there is an intense low-energy tail (LET) associated with the Auger peak that extends all the way to 0 eV. The LET is interpreted as indicative of processes in which filling of the core hole by a valence electron results in the ejection of two or more valence electrons which share the energy of the conventional core-valence-valence Auger electron.

Neural network system and methods for analysis of organic materials and structures using spectral data

DOEpatents

Meyer, Bernd J.; Sellers, Jeffrey P.; Thomsen, Jan U.

1993-01-01

Apparatus and processes for recognizing and identifying materials. Characteristic spectra are obtained for the materials via spectroscopy techniques including nuclear magnetic resonance spectroscopy, infrared absorption analysis, x-ray analysis, mass spectroscopy and gas chromatography. Desired portions of the spectra may be selected and then placed in proper form and format for presentation to a number of input layer neurons in an offline neural network. The network is first trained according to a predetermined training process; it may then be employed to identify particular materials. Such apparatus and processes are particularly useful for recognizing and identifying organic compounds such as complex carbohydrates, whose spectra conventionally require a high level of training and many hours of hard work to identify, and are frequently indistinguishable from one another by human interpretation.

Quality evaluation of tandem mass spectral libraries.

PubMed

Oberacher, Herbert; Weinmann, Wolfgang; Dresen, Sebastian

2011-06-01

Tandem mass spectral libraries are gaining more and more importance for the identification of unknowns in different fields of research, including metabolomics, forensics, toxicology, and environmental analysis. Particularly, the recent invention of reliable, robust, and transferable libraries has increased the general acceptance of these tools. Herein, we report on results obtained from thorough evaluation of the match reliabilities of two tandem mass spectral libraries: the MSforID library established by the Oberacher group in Innsbruck and the Weinmann library established by the Weinmann group in Freiburg. Three different experiments were performed: (1) Spectra of the libraries were searched against their corresponding library after excluding either this single compound-specific spectrum or all compound-specific spectra prior to searching; (2) the libraries were searched against each other using either library as reference set or sample set; (3) spectra acquired on different mass spectrometric instruments were matched to both libraries. Almost 13,000 tandem mass spectra were included in this study. The MSforID search algorithm was used for spectral matching. Statistical evaluation of the library search results revealed that principally both libraries enable the sensitive and specific identification of compounds. Due to higher mass accuracy of the QqTOF compared with the QTrap instrument, matches to the MSforID library were more reliable when comparing spectra with both libraries. Furthermore, only the MSforID library was shown to be efficiently transferable to different kinds of tandem mass spectrometers, including "tandem-in-time" instruments; this is due to the coverage of a large range of different collision energy settings-including the very low range-which is an outstanding characteristics of the MSforID library.

The effect of bacterial environmental and metabolic stresses on a laser-induced breakdown spectroscopy (LIBS) based identification of Escherichia coli and Streptococcus viridans.

PubMed

Mohaidat, Qassem; Palchaudhuri, Sunil; Rehse, Steven J

2011-04-01

In this paper we investigate the effect that adverse environmental and metabolic stresses have on the laser-induced breakdown spectroscopy (LIBS) identification of bacterial specimens. Single-pulse LIBS spectra were acquired from a non-pathogenic strain of Escherichia coli cultured in two different nutrient media: a trypticase soy agar and a MacConkey agar with a 0.01% concentration of deoxycholate. A chemometric discriminant function analysis showed that the LIBS spectra acquired from bacteria grown in these two media were indistinguishable and easily discriminated from spectra acquired from two other non-pathogenic E. coli strains. LIBS spectra were obtained from specimens of a nonpathogenic E. coli strain and an avirulent derivative of the pathogen Streptococcus viridans in three different metabolic situations: live bacteria reproducing in the log-phase, bacteria inactivated on an abiotic surface by exposure to bactericidal ultraviolet irradiation, and bacteria killed via autoclaving. All bacteria were correctly identified regardless of their metabolic state. This successful identification suggests the possibility of testing specimens that have been rendered safe for handling prior to LIBS identification. This would greatly enhance personnel safety and lower the cost of a LIBS-based diagnostic test. LIBS spectra were obtained from pathogenic and non-pathogenic bacteria that were deprived of nutrition for a period of time ranging from one day to nine days by deposition on an abiotic surface at room temperature. All specimens were successfully classified by species regardless of the duration of nutrient deprivation. © 2011 Society for Applied Spectroscopy

VizieR Online Data Catalog: NGC 5548 43 year-long monitoring in Hβ (Bon+, 2016)

NASA Astrophysics Data System (ADS)

Bon, E.; Zucker, S.; Netzer, H.; Marziani, P.; Bon, N.; Jovanovic, P.; Shapovalova, A. I.; Komossa, S.; Gaskell, C. M.; Popovic, L. C.; Britzen, S.; Chavushyan, V. H.; Burenkov, A. N.; Sergeev, S.; La Mura, G.; Valdes, J. R.; Stalevski, M.

2016-10-01

We analyzed 1600 spectra of NGC 5548 in the Hβ spectral interval, covering 43 years. We used: (a) archival spectra obtained by K.K. Chuvaev from 1972-1988 (Sergeev+ 2007ApJ...668..708S) prior to the International AGN Watch (IAW) campaigns. These early spectra were recorded on photographic plates acquired with an image tube at the 2.6m Shajn Telescope of the Crimean Astrophysical Observatory. (b) The 13 year study (from 1988 to 2002) of the IAW program (Peterson+ 2002ApJ...581..197P), which provided 1530 optical continuum measurements and 1248 Hβ measurements. (c) A spectral monitoring program with the 6 and 1m telescopes of the Special Astrophysical Observatory (SAO) in Russia from 1996 to 2002, and the 2.1m telescope of Guillermo Haro Observatory (GHO) in Cananea, Mexico, from 1996 to 2003 (S04; Shapovalova+ 2004, J/A+A/422/925). (d) More recent, unpublished observations of the same program covering 2003-2013 observed at SAO (see Table 1), and a continuation of the monitoring campaign presented in S04. (e) Spectra from the new IAW campaign obtained at Asiago observatory in 2012, 2013, and 2015. (f) New unpublished observations from 2013 from the Asiago observatory (also given in Table 1). See section 2 for further details. (2 data files).

Simultaneous Estimation of Ofloxacin, Clotrimazole, and Lignocaine Hydrochloride in Their Combined Ear-Drop Formulation by Two Spectrophotometric Methods.

PubMed

Bodiwala, Kunjan; Shah, Shailesh; Patel, Yogini; Prajapati, Pintu; Marolia, Bhavin; Kalyankar, Gajanan

2017-01-01

Two sensitive, accurate, and precise spectrophotometric methods have been developed and validated for the simultaneous estimation of ofloxacin (OFX), clotrimazole (CLZ), and lignocaine hydrochloride (LGN) in their combined dosage form (ear drops) without prior separation. The derivative ratio spectra method (method 1) includes the measurement of OFX and CLZ at zero-crossing points (ZCPs) of each other obtained from the ratio derivative spectra using standard LGN as a divisor, whereas the measurement of LGN at the ZCP of CLZ is obtained from the ratio derivative spectra using standard OFX as a divisor. The double divisor-ratio derivative method (method 2) includes the measurement of each drug at its amplitude in the double divisor-ratio spectra obtained using a standard mixture of the other two drugs as the divisor. Both methods were found to be linear (correlation coefficients of >0.996) over the ranges of 3-15, 10-50, and 20-100 μg/mL for OFX, CLZ, and LGN, respectively; precise (RSD of <2%); and accurate (recovery of >98%) for the estimation of each drug. The developed methods were successfully applied for the estimation of these drugs in a marketed ear-drop formulation. Excipients and other ingredients did not interfere with the estimation of these drugs. Both methods were statistically compared using the t-test.

University of South Carolina CB Support, Basic Research in Materials and Techniques for Optical Computing Standoff Sensors

DTIC Science & Technology

2004-10-01

chloroform-soaked swab prior to making electrical contact with directly related to the oxidation and reduction potential of the an alligator clip. In...other cases, no cleaning protocol was used emitting layers.’.’ Wrighton et al.𔃺 examined the cyclic and a direct connection via an alligator clip was...applied to optical spectra of complex mix- samples requires techniques of simple multivariate patterntame (gasoline, blood , environmental samples

IUE observations of the atmospheric eclipsing binary system Zeta Aurigae

NASA Technical Reports Server (NTRS)

Champman, R. D.

1980-01-01

IUE observations of the eclipsing binary system Zeta Aurigae made prior to and during the eclipse of the relatively small B8 V star by the cool supergiant star (spectral type K2 II) are reported. Spectral lines produced by the absorption of B star radiation in the atmosphere of the K star during eclipse can be used as a probe of the extended K star atmosphere, due to the negligible cool star continuum in the 1200-3200 A region. Spectra taken prior to eclipse are found to be similar to those of the single B8 V star 64 Ori, with the exception of very strong multi-component absorption lines of Si II, Si IV, C IV and the Mg resonance doublet with strong P Cygni profiles, indicating a double shell. Absorption lines including those corresponding to Al II, Al III, Cr II, Mn II, Fe II, Ni II and Ca II are observed to increase in strength and number as the eclipse progresses, with high-ionization-potential lines formed far from the K star, possibly in a shock wave, and low-ionization potential lines, formed in cool plasma, probably a cool wind, nearer to the K star. Finally, an emission-line spectra with lines corresponding to those previously observed in absorption is noted at the time the B-star continuum had disappeared.

Prior-knowledge Fitting of Accelerated Five-dimensional Echo Planar J-resolved Spectroscopic Imaging: Effect of Nonlinear Reconstruction on Quantitation.

PubMed

Iqbal, Zohaib; Wilson, Neil E; Thomas, M Albert

2017-07-24

1 H Magnetic Resonance Spectroscopic imaging (SI) is a powerful tool capable of investigating metabolism in vivo from mul- tiple regions. However, SI techniques are time consuming, and are therefore difficult to implement clinically. By applying non-uniform sampling (NUS) and compressed sensing (CS) reconstruction, it is possible to accelerate these scans while re- taining key spectral information. One recently developed method that utilizes this type of acceleration is the five-dimensional echo planar J-resolved spectroscopic imaging (5D EP-JRESI) sequence, which is capable of obtaining two-dimensional (2D) spectra from three spatial dimensions. The prior-knowledge fitting (ProFit) algorithm is typically used to quantify 2D spectra in vivo, however the effects of NUS and CS reconstruction on the quantitation results are unknown. This study utilized a simulated brain phantom to investigate the errors introduced through the acceleration methods. Errors (normalized root mean square error >15%) were found between metabolite concentrations after twelve-fold acceleration for several low concentra- tion (<2 mM) metabolites. The Cramér Rao lower bound% (CRLB%) values, which are typically used for quality control, were not reflective of the increased quantitation error arising from acceleration. Finally, occipital white (OWM) and gray (OGM) human brain matter were quantified in vivo using the 5D EP-JRESI sequence with eight-fold acceleration.

ULDA user's guide

NASA Technical Reports Server (NTRS)

Perry, Charleen; Driessen, Cornelius; Pasian, Fabio

1989-01-01

The Uniform Low Dispersion Archive (ULDA) is a software system which, in one sitting, allows one to obtain copies on one's personal computer of those International Ultraviolet Explorer (IUE) low dispersion spectra that are of interest to the user. Overviews and use instructions are given for two programs, one to search for and select spectra, and the other to convert those spectra into a form suitable for the user's image processing system.

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.

A comparison of the far-infrared and low-frequency Raman spectra of glass-forming liquids

NASA Astrophysics Data System (ADS)

Perova, T. S.; Vij, J. K.; Christensen, D. H.; Nielsen, O. F.

1999-04-01

Far-infrared and low-frequency Raman spectra in the wavenumber range from 15 to 500 cm -1 were recorded for glycerol, triacetin (glycerol triacetate) and o-terphenyl at temperatures from 253 to 355 K. The far-infrared spectra of glycerol appear complex compared with the spectra of triacetin owing to the presence of hydrogen bonding in glycerol. The experimental results obtained for o-terphenyl are in good agreement with normal mode analyses carried out for crystalline o-terphenyl (A. Criado, F.J. Bermejo, A. de Andres, Mol. Phys. 82 (1994) 787). The far-infrared results are compared with the low-frequency Raman spectra of these three glass-forming liquids. The difference in temperature dependences found from these spectra is explained on the basis of different temperature contributions of the relaxational and vibrational processes to the low-frequency vibrational spectra.

Vegetation Biochemistry: What Can Imaging Spectrometry Tell Us About Canopies?

NASA Technical Reports Server (NTRS)

Goetz, Alexander F. H.; Gao, Bo-Cai; Wessman, Carol

1991-01-01

Changes in ecosystem processes such as productivity and decomposition may be expressed in the canopy foliar chemistry resulting from altered carbon allocation patterns, metabolic processes and nutrient availability. Understanding carbon balance on land over large regions requires quantitative determination of leaf constituents such as lignin and total nitrogen from remote sensing imaging systems. Results from spectral reflectance measurements of stacked leaves in the laboratory show that spectrum matching techniques are applicable to the derivation of the equivalent liquid water thickness in plants as well as to the extraction of dry leaf matter reflectance spectra from spectra of green leaves. The residual spectra derived by subtracting water spectra from the spectra of green leaves shows a feature at 1.72 micrometers that can be related to the lignin content of the leaves. Oak leaves have a deeper residual absorption feature than do cotton leaves which is consistent with their relative lignin content. Similar results are achieved when deriving the residuals from images taken over areas of grass and pine trees. Imaging spectrometry provides promise in developing images of various foliar biochemical constituents.

ZASPE: A Code to Measure Stellar Atmospheric Parameters and their Covariance from Spectra

NASA Astrophysics Data System (ADS)

Brahm, Rafael; Jordán, Andrés; Hartman, Joel; Bakos, Gáspár

2017-05-01

We describe the Zonal Atmospheric Stellar Parameters Estimator (zaspe), a new algorithm, and its associated code, for determining precise stellar atmospheric parameters and their uncertainties from high-resolution echelle spectra of FGK-type stars. zaspe estimates stellar atmospheric parameters by comparing the observed spectrum against a grid of synthetic spectra only in the most sensitive spectral zones to changes in the atmospheric parameters. Realistic uncertainties in the parameters are computed from the data itself, by taking into account the systematic mismatches between the observed spectrum and the best-fitting synthetic one. The covariances between the parameters are also estimated in the process. zaspe can in principle use any pre-calculated grid of synthetic spectra, but unbiased grids are required to obtain accurate parameters. We tested the performance of two existing libraries, and we concluded that neither is suitable for computing precise atmospheric parameters. We describe a process to synthesize a new library of synthetic spectra that was found to generate consistent results when compared with parameters obtained with different methods (interferometry, asteroseismology, equivalent widths).

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.

Neural network system and methods for analysis of organic materials and structures using spectral data

DOEpatents

Meyer, B.J.; Sellers, J.P.; Thomsen, J.U.

1993-06-08

Apparatus and processes are described for recognizing and identifying materials. Characteristic spectra are obtained for the materials via spectroscopy techniques including nuclear magnetic resonance spectroscopy, infrared absorption analysis, x-ray analysis, mass spectroscopy and gas chromatography. Desired portions of the spectra may be selected and then placed in proper form and format for presentation to a number of input layer neurons in an offline neural network. The network is first trained according to a predetermined training process; it may then be employed to identify particular materials. Such apparatus and processes are particularly useful for recognizing and identifying organic compounds such as complex carbohydrates, whose spectra conventionally require a high level of training and many hours of hard work to identify, and are frequently indistinguishable from one another by human interpretation.

Predominance of multielectron processes contributing to the intrinsic spectra of low-energy Auger transitions in copper and gold

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

Mukherjee, S. F.; Shastry, K.; Weiss, A. H.

2011-10-15

Positron-annihilation-induced Auger electron spectroscopy (PAES) was used to obtain Cu and Au Auger spectra that are free of primary-beam-induced backgrounds by impinging the positrons at an energy below the secondary-electron-emission threshold. The removal of the core electron via annihilation in the PAES process resulted in the elimination of postcollision effects. The spectra indicate that there is an intense low-energy tail (LET) associated with the Auger peak that extends all the way to 0 eV. The LET is interpreted as indicative of processes in which filling of the core hole by a valence electron results in the ejection of two ormore » more valence electrons which share the energy of the conventional core-valence-valence Auger electron.« less

Reemission spectra and inelastic processes at interaction of attosecond and shorter duration electromagnetic pulses with atoms

NASA Astrophysics Data System (ADS)

Makarov, D. N.; Matveev, V. I.

2017-01-01

Inelastic processes and the reemission of attosecond and shorter electromagnetic pulses by atoms have been considered within the analytical solution of the Schrödinger equation in the sudden perturbation approximation. A method of calculations with the exact inclusion of spatial inhomogeneity of the field of an ultrashort pulse and the momenta of photons in the reemission processes has been developed. The probabilities of inelastic processes and spectra of reemission of ultrashort electromagnetic pulses by one- and many-electron atoms have been calculated. The results have been presented in the form of analytical formulas.

Probing the EBL Evolution at High Redshift Using GRBs Detected with the Fermi-LAT

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

Desai, A.; Ajello, M.; Omodei, N.

The extragalactic background light (EBL), from ultraviolet to infrared wavelengths, is predominantly due to emission from stars, accreting black holes and reprocessed light due to Galactic dust. The EBL can be studied through the imprint it leaves, via γ–γ absorption of high-energy photons, in the spectra of distant γ-ray sources. The EBL has been probed through the search for the attenuation it produces in the spectra of BL Lacertae (BL Lac) objects and individual γ-ray bursts (GRBs). GRBs have significant advantages over blazars for the study of the EBL especially at high redshifts. Here we analyze a combined sample ofmore » 22 GRBs, detected by the Fermi Large Area Telescope between 65 MeV and 500 GeV. We report a marginal detection (at the ~2.8σ level) of the EBL attenuation in the stacked spectra of the source sample. This measurement represents a first constraint of the EBL at an effective redshift of ~1.8. Here, we combine our results with prior EBL constraints and conclude that Fermi-LAT is instrumental to constrain the UV component of the EBL. We discuss the implications on existing empirical models of EBL evolution.« less

Towards a programme of testing and qualification for structural and plasma-facing materials in ‘fusion neutron’ environments

NASA Astrophysics Data System (ADS)

Stork, D.; Heidinger, R.; Muroga, T.; Zinkle, S. J.; Moeslang, A.; Porton, M.; Boutard, J.-L.; Gonzalez, S.; Ibarra, A.

2017-09-01

Materials damage by 14.1MeV neutrons from deuterium-tritium (D-T) fusion reactions can only be characterised definitively by subjecting a relevant configuration of test materials to high-intensity ‘fusion-neutron spectrum sources’, i.e. those simulating closely D-T fusion-neutron spectra. This provides major challenges to programmes to design and construct a demonstration fusion reactor prior to having a large-scale, high-intensity source of such neutrons. In this paper, we discuss the different aspects related to these ‘relevant configuration’ tests, including: • generic issues in materials qualification/validation, comparing safety requirements against those of investment protection; • lessons learned from the fission programme, enabling a reduced fusion materials testing programme; • the use and limitations of presently available possible irradiation sources to optimise a fusion neutron testing program including fission-neutron irradiation of isotopically and chemically tailored steels, ion damage by high-energy helium ions and self-ion beams, or irradiation studies with neutron sources of non-fusion spectra; and • the different potential sources of simulated fusion neutron spectra and the choice using stripping reactions from deuterium-beam ions incident on light-element targets.

Remote Sensing and Geologic Studies of the Schiller-Schickard Region of the Moon

NASA Technical Reports Server (NTRS)

Blewett, David T.; Hawke, B. Ray; Lucey, Paul G.; Taylor, G. Jeffrey; Jaumann, Ralf; Spudis, Paul D.

1995-01-01

Near-infrared reflectance spectra, multispectral images, and photogeologic data for the Schiller-Schickard (SS) region were obtained and analyzed in order to determine the composition and origin of a variety of geologic units. These include light plains deposits, Orientale-related deposits, mare units, and dark-haloed impact craters (DHCs). Spectral data indicate that the pre-Orientale highland surface was dominated by noritic anorthosite. Near-IR spectra show that DHCs in the region have excavated ancient (greater than 3.8 Ga) mare basalts from beneath highland-bearing material emplaced by the Orientale impact. Ancient mare basalts were widespread in the SS region prior to the Orientale event, and their distribution appears to have been controlled by the presence of several old impact basins, including the Schiller-Zucchius basin and a basin previously unrecognized. Both near-IR spectra and multispectral images indicate that light plains and other Orientale-related units in the SS region contain major amounts of local, pre-Orientale mare basalt. The amounts of local material in these deposits approach, but seldom exceed, the maximum values predicted by the local mixing hypothesis of Oberbeck and co-workers.

Gaining knowledge from previously unexplained spectra-application of the PTM-Explorer software to detect PTM in HUPO BPP MS/MS data.

PubMed

Chamrad, Daniel C; Körting, Gerhard; Schäfer, Heike; Stephan, Christian; Thiele, Herbert; Apweiler, Rolf; Meyer, Helmut E; Marcus, Katrin; Blüggel, Martin

2006-09-01

A novel software tool named PTM-Explorer has been applied to LC-MS/MS datasets acquired within the Human Proteome Organisation (HUPO) Brain Proteome Project (BPP). PTM-Explorer enables automatic identification of peptide MS/MS spectra that were not explained in typical sequence database searches. The main focus was detection of PTMs, but PTM-Explorer detects also unspecific peptide cleavage, mass measurement errors, experimental modifications, amino acid substitutions, transpeptidation products and unknown mass shifts. To avoid a combinatorial problem the search is restricted to a set of selected protein sequences, which stem from previous protein identifications using a common sequence database search. Prior to application to the HUPO BPP data, PTM-Explorer was evaluated on excellently manually characterized and evaluated LC-MS/MS data sets from Alpha-A-Crystallin gel spots obtained from mouse eye lens. Besides various PTMs including phosphorylation, a wealth of experimental modifications and unspecific cleavage products were successfully detected, completing the primary structure information of the measured proteins. Our results indicate that a large amount of MS/MS spectra that currently remain unidentified in standard database searches contain valuable information that can only be elucidated using suitable software tools.

Probing the EBL Evolution at High Redshift Using GRBs Detected with the Fermi-LAT

DOE PAGES

Desai, A.; Ajello, M.; Omodei, N.; ...

2017-11-17

The extragalactic background light (EBL), from ultraviolet to infrared wavelengths, is predominantly due to emission from stars, accreting black holes and reprocessed light due to Galactic dust. The EBL can be studied through the imprint it leaves, via γ–γ absorption of high-energy photons, in the spectra of distant γ-ray sources. The EBL has been probed through the search for the attenuation it produces in the spectra of BL Lacertae (BL Lac) objects and individual γ-ray bursts (GRBs). GRBs have significant advantages over blazars for the study of the EBL especially at high redshifts. Here we analyze a combined sample ofmore » 22 GRBs, detected by the Fermi Large Area Telescope between 65 MeV and 500 GeV. We report a marginal detection (at the ~2.8σ level) of the EBL attenuation in the stacked spectra of the source sample. This measurement represents a first constraint of the EBL at an effective redshift of ~1.8. Here, we combine our results with prior EBL constraints and conclude that Fermi-LAT is instrumental to constrain the UV component of the EBL. We discuss the implications on existing empirical models of EBL evolution.« less

Estimating Surface Soil Moisture in Simulated AVIRIS Spectra

NASA Technical Reports Server (NTRS)

Whiting, Michael L.; Li, Lin; Ustin, Susan L.

2004-01-01

Soil albedo is influenced by many physical and chemical constituents, with moisture being the most influential on the spectra general shape and albedo (Stoner and Baumgardner, 1981). Without moisture, the intrinsic or matrix reflectance of dissimilar soils varies widely due to differences in surface roughness, particle and aggregate sizes, mineral types, including salts, and organic matter contents. The influence of moisture on soil reflectance can be isolated by comparing similar soils in a study of the effects that small differences in moisture content have on reflectance. However, without prior knowledge of the soil physical and chemical constituents within every pixel, it is nearly impossible to accurately attribute the reflectance variability in an image to moisture or to differences in the physical and chemical constituents in the soil. The effect of moisture on the spectra must be eliminated to use hyperspectral imagery for determining minerals and organic matter abundances of bare agricultural soils. Accurate soil mineral and organic matter abundance maps from air- and space-borne imagery can improve GIS models for precision farming prescription, and managing irrigation and salinity. Better models of soil moisture and reflectance will also improve the selection of soil endmembers for spectral mixture analysis.

Fourier-Transform Infrared Microspectroscopy, a Novel and Rapid Tool for Identification of Yeasts

PubMed Central

Wenning, Mareike; Seiler, Herbert; Scherer, Siegfried

2002-01-01

Fourier-transform infrared (FT-IR) microspectroscopy was used in this study to identify yeasts. Cells were grown to microcolonies of 70 to 250 μm in diameter and transferred from the agar plate by replica stamping to an IR-transparent ZnSe carrier. IR spectra of the replicas on the carrier were recorded using an IR microscope coupled to an IR spectrometer, and identification was performed by comparison to reference spectra. The method was tested by using small model libraries comprising reference spectra of 45 strains from 9 genera and 13 species, recorded with both FT-IR microspectroscopy and FT-IR macrospectroscopy. The results show that identification by FT-IR microspectroscopy is equivalent to that achieved by FT-IR macrospectroscopy but the time-consuming isolation of the organisms prior to identification is not necessary. Therefore, this method also provides a rapid tool to analyze mixed populations. Furthermore, identification of 21 Debaryomyces hansenii and 9 Saccharomyces cerevisiae strains resulted in 92% correct identification at the strain level for S. cerevisiae and 91% for D. hansenii, which demonstrates that the resolution power of FT-IR microspectroscopy may also be used for yeast typing at the strain level. PMID:12324312

Design and Optimization of a Chemometric-Assisted Spectrophotometric Determination of Telmisartan and Hydrochlorothiazide in Pharmaceutical Dosage Form

PubMed Central

Lakshmi, KS; Lakshmi, S

2010-01-01

Two chemometric methods were developed for the simultaneous determination of telmisartan and hydrochlorothiazide. The chemometric methods applied were principal component regression (PCR) and partial least square (PLS-1). These approaches were successfully applied to quantify the two drugs in the mixture using the information included in the UV absorption spectra of appropriate solutions in the range of 200-350 nm with the intervals Δλ = 1 nm. The calibration of PCR and PLS-1 models was evaluated by internal validation (prediction of compounds in its own designed training set of calibration) and by external validation over laboratory prepared mixtures and pharmaceutical preparations. The PCR and PLS-1 methods require neither any separation step, nor any prior graphical treatment of the overlapping spectra of the two drugs in a mixture. The results of PCR and PLS-1 methods were compared with each other and a good agreement was found. PMID:21331198

Design and optimization of a chemometric-assisted spectrophotometric determination of telmisartan and hydrochlorothiazide in pharmaceutical dosage form.

PubMed

Lakshmi, Ks; Lakshmi, S

2010-01-01

Two chemometric methods were developed for the simultaneous determination of telmisartan and hydrochlorothiazide. The chemometric methods applied were principal component regression (PCR) and partial least square (PLS-1). These approaches were successfully applied to quantify the two drugs in the mixture using the information included in the UV absorption spectra of appropriate solutions in the range of 200-350 nm with the intervals Δλ = 1 nm. The calibration of PCR and PLS-1 models was evaluated by internal validation (prediction of compounds in its own designed training set of calibration) and by external validation over laboratory prepared mixtures and pharmaceutical preparations. The PCR and PLS-1 methods require neither any separation step, nor any prior graphical treatment of the overlapping spectra of the two drugs in a mixture. The results of PCR and PLS-1 methods were compared with each other and a good agreement was found.

A Periodogram of Every Kepler Target and a Common Artifact at ∼80 minutes

NASA Astrophysics Data System (ADS)

Kipping, David

2018-05-01

Studying photometric time series in the frequency domain can serve as a means of detecting rotational modulations, measuring asteroseismic modes and even detecting short-period transiting planets. To our knowledge, there is no prior archive of the NASA Kepler Mission's power spectra and so we present one here to aid the community in searching for such effects. Using DR25 PDC long-cadence Kepler photometry, 2,594,616 individual periodograms are computed using Welch's method with a Nuttall window, where we provide a unique periododogram for each quarter (up to 16) of each star (196,791 in total). Additionally, we normalize the periodograms in the high-frequency end and combine them into channel- and quarter-averaged power spectra to track common instrumental modes occurring onboard the telescope, with a particularly notable feature at ~80 minutes (~200 $\\mu$Hz) observed.

Characterization of polyparaphenylene subjected to different heat treatment temperatures

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

Brown, S.D.M.; Matthews, M.J.; Marucci, A.

1998-07-01

The authors investigated the structural and electronic properties of samples of polyparaphenylene (PPP), derived from two synthesis methods (the Kovacic and Yamamoto methods). These samples have been subjected to different heat-treatment temperatures (650 C {le} T{sub HT} {le} 2,000 C) and their properties are compared to the polymer prior to heat-treatment (T{sub HT} = 0 C). The photoluminescence (PL) spectra of heat-treated PPP based on the two synthesis methods reflects the differences in electronic structure of the starting polymers. The PL emission from the heat-treated Yamamoto polymer is quenched at much lower T{sub HT} than from the Kovacic material. However,more » Raman spectra taken of the material resulting from heat-treatment of the polymer (using both preparation methods) indicate the presence of phonon modes for PPP in samples at T{sub HT} up to 650 C.« less

A posteriori noise estimation in variable data sets. With applications to spectra and light curves

NASA Astrophysics Data System (ADS)

Czesla, S.; Molle, T.; Schmitt, J. H. M. M.

2018-01-01

Most physical data sets contain a stochastic contribution produced by measurement noise or other random sources along with the signal. Usually, neither the signal nor the noise are accurately known prior to the measurement so that both have to be estimated a posteriori. We have studied a procedure to estimate the standard deviation of the stochastic contribution assuming normality and independence, requiring a sufficiently well-sampled data set to yield reliable results. This procedure is based on estimating the standard deviation in a sample of weighted sums of arbitrarily sampled data points and is identical to the so-called DER_SNR algorithm for specific parameter settings. To demonstrate the applicability of our procedure, we present applications to synthetic data, high-resolution spectra, and a large sample of space-based light curves and, finally, give guidelines to apply the procedure in situation not explicitly considered here to promote its adoption in data analysis.

EEG and MEG data analysis in SPM8.

PubMed

Litvak, Vladimir; Mattout, Jérémie; Kiebel, Stefan; Phillips, Christophe; Henson, Richard; Kilner, James; Barnes, Gareth; Oostenveld, Robert; Daunizeau, Jean; Flandin, Guillaume; Penny, Will; Friston, Karl

2011-01-01

SPM is a free and open source software written in MATLAB (The MathWorks, Inc.). In addition to standard M/EEG preprocessing, we presently offer three main analysis tools: (i) statistical analysis of scalp-maps, time-frequency images, and volumetric 3D source reconstruction images based on the general linear model, with correction for multiple comparisons using random field theory; (ii) Bayesian M/EEG source reconstruction, including support for group studies, simultaneous EEG and MEG, and fMRI priors; (iii) dynamic causal modelling (DCM), an approach combining neural modelling with data analysis for which there are several variants dealing with evoked responses, steady state responses (power spectra and cross-spectra), induced responses, and phase coupling. SPM8 is integrated with the FieldTrip toolbox , making it possible for users to combine a variety of standard analysis methods with new schemes implemented in SPM and build custom analysis tools using powerful graphical user interface (GUI) and batching tools.

Fingerprinting microbiomes towards screening for microbial antibiotic resistance.

PubMed

Jin, Naifu; Zhang, Dayi; Martin, Francis L

2017-05-22

There is an increasing need to investigate microbiomes in their entirety in a variety of contexts ranging from environmental to human health scenarios. This requirement is becoming increasingly important with the emergence of antibiotic resistance. In general, more conventional approaches are too expensive and/or time-consuming and often predicated on prior knowledge of the microorganisms one wishes to study. Herein, we propose the use of biospectroscopy tools as relatively high-throughput, non-destructive approaches to profile microbiomes under study. Fourier-transform infrared (FTIR) or Raman spectroscopy both generate fingerprint spectra of biological material and such spectra can readily be subsequently classed according to biochemical changes in the microbiota, such as emergence of antibiotic resistance. FTIR spectroscopy techniques generally can only be applied to desiccated material whereas Raman approaches can be applied to more hydrated samples. The ability to readily fingerprint microbiomes could lend itself to new approaches in determining microbial behaviours and emergence of antibiotic resistance.

Autofluorescence of bovine ligamentum nuchae, cartilage, heart valve and lung measured by microscopy and fibre optics.

PubMed

Swatland, H J

1988-09-01

The fluorescence of bovine tissues was measured post mortem by microscopy of frozen sections and by using optical fibres to excite fluorescence and to measure fluorescence emission spectra. Mechanical disruption of the tissue (by comminution or sectioning) did not appreciably change tissue fluorescence spectra. Ligamentum nuchae had the strongest fluorescence and lung tissue had the weakest. In samples measured with a minimum prior exposure to ultraviolet light, the peak fluorescence emission was at 410 or 420 nm (with excitation at 365 nm). Exposure to ultraviolet light for about 1 minute shifted the fluorescence peak to 450 to 470 nm. Further exposure (about 30 minutes) caused a loss of the 450 to 470 nm fluorescence peak, while emissions above 530 nm were maintained or strengthened. Microscopy showed that the fluorescence that was measured by fibre optics from intact connective tissues originated mostly from collagen and elastin fibres.

EEG and MEG Data Analysis in SPM8

PubMed Central

Litvak, Vladimir; Mattout, Jérémie; Kiebel, Stefan; Phillips, Christophe; Henson, Richard; Kilner, James; Barnes, Gareth; Oostenveld, Robert; Daunizeau, Jean; Flandin, Guillaume; Penny, Will; Friston, Karl

2011-01-01

SPM is a free and open source software written in MATLAB (The MathWorks, Inc.). In addition to standard M/EEG preprocessing, we presently offer three main analysis tools: (i) statistical analysis of scalp-maps, time-frequency images, and volumetric 3D source reconstruction images based on the general linear model, with correction for multiple comparisons using random field theory; (ii) Bayesian M/EEG source reconstruction, including support for group studies, simultaneous EEG and MEG, and fMRI priors; (iii) dynamic causal modelling (DCM), an approach combining neural modelling with data analysis for which there are several variants dealing with evoked responses, steady state responses (power spectra and cross-spectra), induced responses, and phase coupling. SPM8 is integrated with the FieldTrip toolbox , making it possible for users to combine a variety of standard analysis methods with new schemes implemented in SPM and build custom analysis tools using powerful graphical user interface (GUI) and batching tools. PMID:21437221

Comparative study of Monte Carlo particle transport code PHITS and nuclear data processing code NJOY for recoil cross section spectra under neutron irradiation

NASA Astrophysics Data System (ADS)

Iwamoto, Yosuke; Ogawa, Tatsuhiko

2017-04-01

Because primary knock-on atoms (PKAs) create point defects and clusters in materials that are irradiated with neutrons, it is important to validate the calculations of recoil cross section spectra that are used to estimate radiation damage in materials. Here, the recoil cross section spectra of fission- and fusion-relevant materials were calculated using the Event Generator Mode (EGM) of the Particle and Heavy Ion Transport code System (PHITS) and also using the data processing code NJOY2012 with the nuclear data libraries TENDL2015, ENDF/BVII.1, and JEFF3.2. The heating number, which is the integral of the recoil cross section spectra, was also calculated using PHITS-EGM and compared with data extracted from the ACE files of TENDL2015, ENDF/BVII.1, and JENDL4.0. In general, only a small difference was found between the PKA spectra of PHITS + TENDL2015 and NJOY + TENDL2015. From analyzing the recoil cross section spectra extracted from the nuclear data libraries using NJOY2012, we found that the recoil cross section spectra were incorrect for 72Ge, 75As, 89Y, and 109Ag in the ENDF/B-VII.1 library, and for 90Zr and 55Mn in the JEFF3.2 library. From analyzing the heating number, we found that the data extracted from the ACE file of TENDL2015 for all nuclides were problematic in the neutron capture region because of incorrect data regarding the emitted gamma energy. However, PHITS + TENDL2015 can calculate PKA spectra and heating numbers correctly.

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 red blood cell depletion in ABO incompatible grafts in the pediatric setting.

PubMed

Del Fante, Claudia; Scudeller, Luigia; Recupero, Santina; Viarengo, Gianluca; Boghen, Stella; Gurrado, Antonella; Zecca, Marco; Seghatchian, Jerard; Perotti, Cesare

2017-12-01

Bone marrow ABO incompatible transplantations require graft manipulation prior to infusion to avoid potentially lethal side effects. We analyzed the influence of pre-manipulation factors (temperature at arrival, transit time, time of storage at 4°C until processing and total time from collection to red blood cell depletion) on the graft quality of 21 red blood cell depletion procedures in ABO incompatible pediatric transplants. Bone marrow collections were processed using the Spectra Optia ® (Terumo BCT) automated device. Temperature at arrival ranged between 4°C and 6°C, median transit time was 9.75h (range 0.33-28), median time of storage at 4°-6°C until processing was 1.8h (range 0.41-18.41) and median time from collection to RBC depletion was 21h (range1-39.4). Median percentage of red blood cell depletion was 97.7 (range 95.4-98.5), median mononuclear cells recovery was 92.2% (range 40-121.2), median CD34+ cell recovery was 93% (range 69.9-161.2), median cell viability was 97.7% (range 94-99.3) and median volume reduction was 83.9% (range 82-92). Graft quality was not significantly different between BM units median age. Our preliminary data show that when all good manifacturing practices are respected the post-manipulation graft quality is excellent also for those units processed after 24h. Copyright © 2017 Elsevier Ltd. All rights reserved.

Discrimination of raw and processed Dipsacus asperoides by near infrared spectroscopy combined with least squares-support vector machine and random forests

NASA Astrophysics Data System (ADS)

Xin, Ni; Gu, Xiao-Feng; Wu, Hao; Hu, Yu-Zhu; Yang, Zhong-Lin

2012-04-01

Most herbal medicines could be processed to fulfill the different requirements of therapy. The purpose of this study was to discriminate between raw and processed Dipsacus asperoides, a common traditional Chinese medicine, based on their near infrared (NIR) spectra. Least squares-support vector machine (LS-SVM) and random forests (RF) were employed for full-spectrum classification. Three types of kernels, including linear kernel, polynomial kernel and radial basis function kernel (RBF), were checked for optimization of LS-SVM model. For comparison, a linear discriminant analysis (LDA) model was performed for classification, and the successive projections algorithm (SPA) was executed prior to building an LDA model to choose an appropriate subset of wavelengths. The three methods were applied to a dataset containing 40 raw herbs and 40 corresponding processed herbs. We ran 50 runs of 10-fold cross validation to evaluate the model's efficiency. The performance of the LS-SVM with RBF kernel (RBF LS-SVM) was better than the other two kernels. The RF, RBF LS-SVM and SPA-LDA successfully classified all test samples. The mean error rates for the 50 runs of 10-fold cross validation were 1.35% for RBF LS-SVM, 2.87% for RF, and 2.50% for SPA-LDA. The best classification results were obtained by using LS-SVM with RBF kernel, while RF was fast in the training and making predictions.

Does attention speed up processing? Decreases and increases of processing rates in visual prior entry.

PubMed

Tünnermann, Jan; Petersen, Anders; Scharlau, Ingrid

2015-03-02

Selective visual attention improves performance in many tasks. Among others, it leads to "prior entry"--earlier perception of an attended compared to an unattended stimulus. Whether this phenomenon is purely based on an increase of the processing rate of the attended stimulus or if a decrease in the processing rate of the unattended stimulus also contributes to the effect is, up to now, unanswered. Here we describe a novel approach to this question based on Bundesen's Theory of Visual Attention, which we use to overcome the limitations of earlier prior-entry assessment with temporal order judgments (TOJs) that only allow relative statements regarding the processing speed of attended and unattended stimuli. Prevalent models of prior entry in TOJs either indirectly predict a pure acceleration or cannot model the difference between acceleration and deceleration. In a paradigm that combines a letter-identification task with TOJs, we show that indeed acceleration of the attended and deceleration of the unattended stimuli conjointly cause prior entry. © 2015 ARVO.

Radiation Discrimination in LiBaF3 Scintillator Using Digital Signal Processing Techniques

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

Aalseth, Craig E.; Bowyer, Sonya M.; Reeder, Paul L.

2002-11-01

The new scintillator material LiBaF3:Ce offers the possibility of measuring neutron or alpha count rates and energy spectra simultaneously while measuring gamma count rates and spectra using a single detector.

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 novel spectral library workflow to enhance protein identifications.

PubMed

Li, Haomin; Zong, Nobel C; Liang, Xiangbo; Kim, Allen K; Choi, Jeong Ho; Deng, Ning; Zelaya, Ivette; Lam, Maggie; Duan, Huilong; Ping, Peipei

2013-04-09

The innovations in mass spectrometry-based investigations in proteome biology enable systematic characterization of molecular details in pathophysiological phenotypes. However, the process of delineating large-scale raw proteomic datasets into a biological context requires high-throughput data acquisition and processing. A spectral library search engine makes use of previously annotated experimental spectra as references for subsequent spectral analyses. This workflow delivers many advantages, including elevated analytical efficiency and specificity as well as reduced demands in computational capacity. In this study, we created a spectral matching engine to address challenges commonly associated with a library search workflow. Particularly, an improved sliding dot product algorithm, that is robust to systematic drifts of mass measurement in spectra, is introduced. Furthermore, a noise management protocol distinguishes spectra correlation attributed from noise and peptide fragments. It enables elevated separation between target spectral matches and false matches, thereby suppressing the possibility of propagating inaccurate peptide annotations from library spectra to query spectra. Moreover, preservation of original spectra also accommodates user contributions to further enhance the quality of the library. Collectively, this search engine supports reproducible data analyses using curated references, thereby broadening the accessibility of proteomics resources to biomedical investigators. This article is part of a Special Issue entitled: From protein structures to clinical applications. Copyright © 2013 Elsevier B.V. All rights reserved.

EPR STUDIES OF THERMALLY STERILIZED VASELINUM ALBUM.

PubMed

Ramos, Paweł; Pilawa, Barbara

2015-01-01

Electron paramagnetic resonance (EPR) spectroscopy was used for examination of free radicals in thermally treated vaselinum album (VA). Thermal treatment in hot air as sterilization process was tested. Conditions of thermal sterilization were chosen according to the pharmaceutical norms. Vaselinum album was heated at the following conditions (T--temperature, t--time): T = 160°C and t = 120 min, T = 170°C and t = 60 min and T = 180°C and t = 30 min. The aim of this work was to determine concentration and free radical properties of thermally sterilized VA. EPR analysis for VA was done 15 min after sterilization. EPR measurements were done at room temperature. EPR spectra were recorded in the range of microwave power of 2.2-70 mW. g-Factor, amplitudes (A) and line width (ΔBpp) of the spectra were determined. The shape of the EPR spectra was analyzed. Free radical concentration (N) in the heated samples was determined. EPR spectra were not obtained for the non heated VA. EPR spectra were detected for all thermally sterilized samples. The spectra revealed complex character, their asymmetry depends on microwave power. The lowest free radicals concentration was found for the VA sterilized at 180°C during 30 min. EPR spectroscopy is proposed as the method useful for optimization of sterilization process of drugs.

The spectra and periodograms of anti-correlated discrete fractional Gaussian noise.

PubMed

Raymond, G M; Percival, D B; Bassingthwaighte, J B

2003-05-01

Discrete fractional Gaussian noise (dFGN) has been proposed as a model for interpreting a wide variety of physiological data. The form of actual spectra of dFGN for frequencies near zero varies as f(1-2H), where 0 < H < 1 is the Hurst coefficient; however, this form for the spectra need not be a good approximation at other frequencies. When H approaches zero, dFGN spectra exhibit the 1 - 2H power-law behavior only over a range of low frequencies that is vanishingly small. When dealing with a time series of finite length drawn from a dFGN process with unknown H, practitioners must deal with estimated spectra in lieu of actual spectra. The most basic spectral estimator is the periodogram. The expected value of the periodogram for dFGN with small H also exhibits non-power-law behavior. At the lowest Fourier frequencies associated with a time series of N values sampled from a dFGN process, the expected value of the periodogram for H approaching zero varies as f(0) rather than f(1-2H). For finite N and small H, the expected value of the periodogram can in fact exhibit a local power-law behavior with a spectral exponent of 1 - 2H at only two distinct frequencies.

Elucidation of the atherosclerotic disease process in apo E and wild type mice by vibrational spectroscopy

NASA Astrophysics Data System (ADS)

Adar, Fran; Jelicks, Linda; Naudin, Coralie; Rousseau, Denis; Yeh, Syun-ru

2004-07-01

Raman and FTIR microprobe spectroscopy have been used to characterize the atherosclerotic process in Apo E and wild type mice. The Apo E null mouse is being studied in parallel with a healthy strain as a model of the human atherosclerotic disease. Preliminary Raman microprobe spectra have been recorded from the lumen of the aorta vessels from a normal black mouse (C57BL/6J) and the apo E null mouse fed on a normal chow diet. Spectra were also recorded from another normal mouse fed breeder chow containing a much higher content of fats. In the Raman spectra the fat cells exhibited spectra typical of esterified triglycerides while the wall tissue had spectra dominated by Amide I and III modes and the phenylalanine stretch at 1003 cm-1 of protein. The FTIR spectra showed the typical Amide I and II bands of protein and the strong >C=O stretch of the triglycerides. In addition, there were morphologically distinct regions of the specimens indicating a surprising form of calcification in one very old mouse (wild type), and free fatty acid inclusions in the knock out mouse. The observation of these chemistries provide new information for elucidation of the molecular mechanisms of the development of atherosclerosis.

Study of XAFS of some Fe compounds and determination of first shell radial distance

NASA Astrophysics Data System (ADS)

Parsai, Neetu; Mishra, Ashutosh

2017-05-01

X-ray absorption fine structure (XAFS) of some Fe compounds have been studied using the latest XAFS analysis software Demeter with Strawberry Perl. The processed XAFS data of the Fe compounds have been taken from available model compound library. The XAFS data have been processed to plot the µ(E) verses E spectra. These spectra have been converted into K-space, R-space and q-space. R-space spectra have been used to obtain first shell radial distance in Fe compounds. Structural parameters like first shell radial distance is useful in determination of bond length in Fe compounds. Hence the study play important role in biological applications.

The Effect of High Pressure - High Temperature Treatment on Neutron Irradiation Induced Defects in Czochralski Silicon

DTIC Science & Technology

2001-01-01

Spectra by the 830cm’ Localized Vibrational Mode (LVM) band. Upon annealing , this defect is converted to the V0 2 defect responsible for a LVM band at...887cmŕ. The purpose of this work is to study the effect of various combinations of HTHP treatment prior to irradiation on the annealing behaviour of...and stacking faults. Keywords: high temperature - high pressure treatments, annealing , neutron irradiation. 1. INTRODUCTION Oxygen is one of the two

Design of a Paraxial Inverse Compton Scattering Diagnostic for an Intense Relativistic Electron Beam

DTIC Science & Technology

2013-06-01

with a 50 cm focal length plano-convex lens (Fig. 4). Prior to entering the vacuum the laser light passes through a Brewster angled window, which...1/γ ~ 25 mrad. Brewster angled windows Beam dump Spectra Physics 5J Nd:YAG Focusing lens Insertable power meter z x y 37.8 cm Figure 4...visible green light is upscattered into the soft X-ray range and diverges from the interception point downstream at an angle θs = 1/γ ~ 25 mrad

A Novel Multi-voxel Based Quantitation of Metabolites and Lipids Non-invasively Combined with Diffusion Weighted Imaging in Breast Cancer

DTIC Science & Technology

2011-09-01

SATURATED AND UNSATURATED LIPIDS 16. SECURITY CLASSIFICATION OF: 17. LIMITATION OF ABSTRACT 18. NUMBER OF PAGES 19a. NAME OF RESPONSIBLE PERSON... saturated fatty acid, mono- unsaturated and poly unsaturated fatty acids. 6 Figure 3. Prior-knowledge COSY spectra for the breast metabolites (top...In addition to water, presence of 2D diagonal and cross peaks from the methyl, methylene, and olefenic protons of unsaturated and saturated 8

The Demonstration and Science Experiments (DSX): A Fundamental Science Research Mission Advancing Technologies that Enable MEO Spaceflight

DTIC Science & Technology

2006-01-01

dosimeters aboard the TSX5 and DSP satellites in LEO and GEO, respectively. Figure 13. Space weather data from TSX5 and DSP The Space Weather...capabilities are described in detail in the following sub- sections. 3.2.1 Compact Environment Anomaly Sensor (CEASE) Composed of two dosimeters , two...for DSX is that CEASE will capture and downlink the full dose spectra from each dosimeter , whereas prior versions only captured six reduced data

Overview of the AFRL’s Demonstration and Science Experiments (DSX) Program

DTIC Science & Technology

2006-09-01

most of the space weather data to-date has been accumulated in the LEO and GEO regimes, as illustrated in Figure 11 with data from dosimeters aboard...Composed of two dosimeters , two particle telescopes and a Single Event Effect detector, CEASE has the capability to monitor a broad range of space...panel of the payload module. One change for DSX is that CEASE will capture and downlink the full dose spectra from each dosimeter , whereas prior

Investigation of laser pulse length and pre-plasma scale length impact on hot electron generation on OMEGA-EP

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

Peebles, J.; Wei, M. S.; Arefiev, A. V.

A series of experiments studying pre-plasma’s effect on electron generation and transport due to a high intensity laser were conducted on the OMEGA-EP laser facility. A controlled pre-plasma was produced in front of an aluminum foil target prior to the arrival of the high intensity short pulse beam. Energetic electron spectra were characterized with magnetic and bremsstrahlung spectrometers. Preplasma and pulse length were shown to have a large impact on the temperature of lower energy, ponderomotive scaling electrons. Furthermore, super-ponderomotive electrons, seen in prior pre-plasma experiments with shorter pulses, were observed without any initial pre-plasma in our experiment. 2D particle-in-cellmore » and radiation-hydrodynamic simulations shed light on and validate these experimental results.« less

Investigation of laser pulse length and pre-plasma scale length impact on hot electron generation on OMEGA-EP

DOE PAGES

Peebles, J.; Wei, M. S.; Arefiev, A. V.; ...

2017-02-02

A series of experiments studying pre-plasma’s effect on electron generation and transport due to a high intensity laser were conducted on the OMEGA-EP laser facility. A controlled pre-plasma was produced in front of an aluminum foil target prior to the arrival of the high intensity short pulse beam. Energetic electron spectra were characterized with magnetic and bremsstrahlung spectrometers. Preplasma and pulse length were shown to have a large impact on the temperature of lower energy, ponderomotive scaling electrons. Furthermore, super-ponderomotive electrons, seen in prior pre-plasma experiments with shorter pulses, were observed without any initial pre-plasma in our experiment. 2D particle-in-cellmore » and radiation-hydrodynamic simulations shed light on and validate these experimental results.« less

Form of prior for constrained thermodynamic processes with uncertainty

NASA Astrophysics Data System (ADS)

Aneja, Preety; Johal, Ramandeep S.

2015-05-01

We consider the quasi-static thermodynamic processes with constraints, but with additional uncertainty about the control parameters. Motivated by inductive reasoning, we assign prior distribution that provides a rational guess about likely values of the uncertain parameters. The priors are derived explicitly for both the entropy-conserving and the energy-conserving processes. The proposed form is useful when the constraint equation cannot be treated analytically. The inference is performed using spin-1/2 systems as models for heat reservoirs. Analytical results are derived in the high-temperatures limit. An agreement beyond linear response is found between the estimates of thermal quantities and their optimal values obtained from extremum principles. We also seek an intuitive interpretation for the prior and the estimated value of temperature obtained therefrom. We find that the prior over temperature becomes uniform over the quantity kept conserved in the process.

An Out-of-Core GPU based dimensionality reduction algorithm for Big Mass Spectrometry Data and its application in bottom-up Proteomics.

PubMed

Awan, Muaaz Gul; Saeed, Fahad

2017-08-01

Modern high resolution Mass Spectrometry instruments can generate millions of spectra in a single systems biology experiment. Each spectrum consists of thousands of peaks but only a small number of peaks actively contribute to deduction of peptides. Therefore, pre-processing of MS data to detect noisy and non-useful peaks are an active area of research. Most of the sequential noise reducing algorithms are impractical to use as a pre-processing step due to high time-complexity. In this paper, we present a GPU based dimensionality-reduction algorithm, called G-MSR, for MS2 spectra. Our proposed algorithm uses novel data structures which optimize the memory and computational operations inside GPU. These novel data structures include Binary Spectra and Quantized Indexed Spectra (QIS) . The former helps in communicating essential information between CPU and GPU using minimum amount of data while latter enables us to store and process complex 3-D data structure into a 1-D array structure while maintaining the integrity of MS data. Our proposed algorithm also takes into account the limited memory of GPUs and switches between in-core and out-of-core modes based upon the size of input data. G-MSR achieves a peak speed-up of 386x over its sequential counterpart and is shown to process over a million spectra in just 32 seconds. The code for this algorithm is available as a GPL open-source at GitHub at the following link: https://github.com/pcdslab/G-MSR.

Using Fourier transform infrared spectroscopy to evaluate biological effects induced by photodynamic therapy.

PubMed

Lima, Cassio A; Goulart, Viviane P; Correa, Luciana; Zezell, Denise M

2016-07-01

Vibrational spectroscopic methods associated with multivariate statistical techniques have been succeeded in discriminating skin lesions from normal tissues. However, there is no study exploring the potential of these techniques to assess the alterations promoted by photodynamic effect in tissue. The present study aims to demonstrate the ability of Fourier Transform Infrared (FTIR) spectroscopy on Attenuated total reflection (ATR) sampling mode associated with principal component-linear discriminant analysis (PC-LDA) to evaluate the biochemical changes caused by photodynamic therapy (PDT) in skin neoplastic tissue. Cutaneous neoplastic lesions, precursors of squamous cell carcinoma (SCC), were chemically induced in Swiss mice and submitted to a single session of 5-aminolevulinic acid (ALA)-mediated PDT. Tissue sections with 5 μm thickness were obtained from formalin-fixed paraffin-embedded (FFPE) and processed prior to the histopathological analysis and spectroscopic measurements. Spectra were collected in mid-infrared region using a FTIR spectrometer on ATR sampling mode. Principal Component-Linear Discriminant Analysis (PC-LDA) was applied on preprocessed second derivatives spectra. Biochemical changes were assessed using PCA-loadings and accuracy of classification was obtained from PC-LDA . Sub-bands of Amide I (1,624 and 1,650 cm(-1) ) and Amide II (1,517 cm(-1) ) indicated a protein overexpression in non-treated and post-PDT neoplastic tissue compared with healthy skin, as well as a decrease in collagen fibers (1,204, 1,236, 1,282, and 1,338 cm(-1) ) and glycogen (1,028, 1,082, and 1,151 cm(-1) ) content. Photosensitized neoplastic tissue revealed shifted peak position and decreased β-sheet secondary structure of proteins (1,624 cm(-1) ) amount in comparison to non-treated neoplastic lesions. PC-LDA score plots discriminated non-treated neoplastic skin spectra from post-PDT cutaneous lesions with accuracy of 92.8%, whereas non-treated neoplastic skin was discriminated from healthy tissue with 93.5% accuracy and post-PDT cutaneous lesions was discriminated from healthy tissue with 89.7% accuracy. PC-LDA was able to discriminate ATR-FTIR spectra of non-treated and post-PDT neoplastic lesions, as well as from healthy skin. Thus, the method can be used for early diagnosis of premalignant skin lesions, as well as to evaluate the response to photodynamic treatment. Lasers Surg. Med. 48:538-545, 2016. © 2016 Wiley Periodicals, Inc. © 2016 Wiley Periodicals, Inc.

Vanadium, sulfur, and iron valences in melt inclusions as a window into magmatic processes: A case study at Nyamuragira volcano, Africa

NASA Astrophysics Data System (ADS)

Head, Elisabet; Lanzirotti, Antonio; Newville, Matthew; Sutton, Stephen

2018-04-01

This study describes microscale sulfur (S), vanadium (V), and iron (Fe) K-edge X-ray absorption near edge structure (μ-XANES) spectroscopy measurements on olivine-hosted melt inclusions (MI) preserved in tephras (1986 and 2006) and lavas (1938 and 1948) erupted from Nyamuragira volcano (D.R. Congo, Africa). The S, V, and Fe spectroscopic data are used to constrain the evolution of oxygen fugacity (fO2) and sulfur speciation for the entrapped melts. Melt inclusions from lavas show evidence of post-entrapment crystallization and were thus reheated prior to μ-XANES analysis. The MI from tephra show no evidence of post-entrapment crystallization and were, therefore, not reheated. Sulfur, V, and Fe μ-XANES results from 1938, 1948, and 2006 eruptive materials are all similar within analytical uncertainty and provide similar average calculated melt fO2's based on XANES oxybarometry. However, olivine-hosted MI from the 1986 tephras yield significantly different S, V, and Fe XANES spectra when compared to MI from the other eruptions, with disagreement between calculated fO2's from the three valence state oxybarometers beyond the uncertainty of the calibration models. Their V μ-XANES spectra are also significantly more ordered and yield more reduced average V valence. The S μ-XANES spectra display a significantly more intense low-energy spectral resonance, which indicates differences in Fe-S bonding character, and greater variability in their measured sulfate content. These V and S spectroscopic features are best explained by crystallization of sub-micrometer magnetite and sulfide crystallites within the 1986 inclusions. The sensitivity of XANES spectroscopy to short-range order allows these crystallites to be recognized even though they are not easily detected by imaging analysis. This shows that V and S μ-XANES are potentially highly sensitive tools for identifying the presence of volumetrically minor amounts of spinel and sulfide within inclusions extracted from rapidly-cooled samples of tephra. Additionally, the observation that rehomogenized 1938 and 1948 inclusions from lava yield similar S, V, and Fe XANES spectra to the 2006 inclusions from tephra may be an encouraging indication that rehomogenization appears to have enabled the successful recovery of their pre-eruptive fO2, despite their complex post-eruptive histories.

MUSE crowded field 3D spectroscopy of over 12 000 stars in the globular cluster NGC 6397. I. The first comprehensive HRD of a globular cluster

NASA Astrophysics Data System (ADS)

Husser, Tim-Oliver; Kamann, Sebastian; Dreizler, Stefan; Wendt, Martin; Wulff, Nina; Bacon, Roland; Wisotzki, Lutz; Brinchmann, Jarle; Weilbacher, Peter M.; Roth, Martin M.; Monreal-Ibero, Ana

2016-04-01

Aims: We demonstrate the high multiplex advantage of crowded field 3D spectroscopy with the new integral field spectrograph MUSE by means of a spectroscopic analysis of more than 12 000 individual stars in the globular cluster NGC 6397. Methods: The stars are deblended with a point spread function fitting technique, using a photometric reference catalogue from HST as prior, including relative positions and brightnesses. This catalogue is also used for a first analysis of the extracted spectra, followed by an automatic in-depth analysis via a full-spectrum fitting method based on a large grid of PHOENIX spectra. Results: We analysed the largest sample so far available for a single globular cluster of 18 932 spectra from 12 307 stars in NGC 6397. We derived a mean radial velocity of vrad = 17.84 ± 0.07 km s-1 and a mean metallicity of [Fe/H] = -2.120 ± 0.002, with the latter seemingly varying with temperature for stars on the red giant branch (RGB). We determine Teff and [Fe/H] from the spectra, and log g from HST photometry. This is the first very comprehensive Hertzsprung-Russell diagram (HRD) for a globular cluster based on the analysis of several thousands of stellar spectra, ranging from the main sequence to the tip of the RGB. Furthermore, two interesting objects were identified; one is a post-AGB star and the other is a possible millisecond-pulsar companion. Data products are available at http://muse-vlt.eu/scienceBased on observations obtained at the Very Large Telescope (VLT) of the European Southern Observatory, Paranal, Chile (ESO Programme ID 60.A-9100(C)).

Detection of E. coli O157:H7 from ground beef using Fourier transform infrared (FT-IR) spectroscopy and chemometrics.

PubMed

Davis, Reeta; Irudayaraj, Joseph; Reuhs, Bradley L; Mauer, Lisa J

2010-08-01

FT-IR spectroscopy methods for detection, differentiation, and quantification of E. coli O157:H7 strains separated from ground beef were developed. Filtration and immunomagnetic separation (IMS) were used to extract live and dead E. coli O157:H7 cells from contaminated ground beef prior to spectral acquisition. Spectra were analyzed using chemometric techniques in OPUS, TQ Analyst, and WinDAS software programs. Standard plate counts were used for development and validation of spectral analyses. The detection limit based on a selectivity value using the OPUS ident test was 10(5) CFU/g for both Filtration-FT-IR and IMS-FT-IR methods. Experiments using ground beef inoculated with fewer cells (10(1) to 10(2) CFU/g) reached the detection limit at 6 h incubation. Partial least squares (PLS) models with cross validation were used to establish relationships between plate counts and FT-IR spectra. Better PLS predictions were obtained for quantifying live E. coli O157:H7 strains (R(2)> or = 0.9955, RMSEE < or = 0.17, RPD > or = 14) and different ratios of live and dead E. coli O157:H7 cells (R(2)= 0.9945, RMSEE = 2.75, RPD = 13.43) from ground beef using Filtration-FT-IR than IMS-FT-IR methods. Discriminant analysis and canonical variate analysis (CVA) of the spectra differentiated various strains of E. coli O157:H7 from an apathogenic control strain. CVA also separated spectra of 100% dead cells separated from ground beef from spectra of 0.5% live cells in the presence of 99.5% dead cells of E. coli O157:H7. These combined separation and FT-IR methods could be useful for rapid detection and differentiation of pathogens in complex foods.

Multi range spectral feature fitting for hyperspectral imagery in extracting oilseed rape planting area

NASA Astrophysics Data System (ADS)

Pan, Zhuokun; Huang, Jingfeng; Wang, Fumin

2013-12-01

Spectral feature fitting (SFF) is a commonly used strategy for hyperspectral imagery analysis to discriminate ground targets. Compared to other image analysis techniques, SFF does not secure higher accuracy in extracting image information in all circumstances. Multi range spectral feature fitting (MRSFF) from ENVI software allows user to focus on those interesting spectral features to yield better performance. Thus spectral wavelength ranges and their corresponding weights must be determined. The purpose of this article is to demonstrate the performance of MRSFF in oilseed rape planting area extraction. A practical method for defining the weighted values, the variance coefficient weight method, was proposed to set up criterion. Oilseed rape field canopy spectra from the whole growth stage were collected prior to investigating its phenological varieties; oilseed rape endmember spectra were extracted from the Hyperion image as identifying samples to be used in analyzing the oilseed rape field. Wavelength range divisions were determined by the difference between field-measured spectra and image spectra, and image spectral variance coefficient weights for each wavelength range were calculated corresponding to field-measured spectra from the closest date. By using MRSFF, wavelength ranges were classified to characterize the target's spectral features without compromising spectral profile's entirety. The analysis was substantially successful in extracting oilseed rape planting areas (RMSE ≤ 0.06), and the RMSE histogram indicated a superior result compared to a conventional SFF. Accuracy assessment was based on the mapping result compared with spectral angle mapping (SAM) and the normalized difference vegetation index (NDVI). The MRSFF yielded a robust, convincible result and, therefore, may further the use of hyperspectral imagery in precision agriculture.

SPECTRAL SMILE CORRECTION IN CRISM HYPERSPECTRAL IMAGES

NASA Astrophysics Data System (ADS)

Ceamanos, X.; Doute, S.

2009-12-01

The Compact Reconnaissance Imaging Spectrometer for Mars (CRISM) is affected by a common artifact in "push-broom" sensors, the so-called "spectral smile". As a consequence, both central wavelength and spectral width of the spectral response vary along the across-track dimension, thus giving rise to a shifting and smoothing of spectra (see Fig. 1 (left)). In fact, both effects are greater for spectra on the edges, while they are minimum for data acquired by central detectors, the so-called "sweet spot". The prior artifacts become particularly critical for Martian observations which contain steep spectra such as CO2 ice-rich polar images. Fig. 1 (right) shows the horizontal brightness gradient which appears in every band corresponding to a steep portion of spectra. The correction of CRISM spectral smile is addressed using a two-step method which aims at modifying data sensibly in order to mimic the optimal CRISM response. First, all spectra, which are previously interpolated by cubic splines, are resampled to the "sweet spot" wavelengths in order to overcome the spectra shift. Secondly, the non-uniform spectral width is overcome by mimicking an increase of spectral resolution thanks to a spectral sharpening. In order to minimize noise, only bands particularly suffering from smile are selected. First, bands corresponding to the outliers of the Minimum Noise Transformation (MNF) eigenvector, which corresponds to the MNF band related to smile (MNF-smile), are selected. Then, a spectral neighborhood Θi, which takes into account the local spectral convexity or concavity, is defined for every selected band in order to maximize spectral shape preservation. The proposed sharpening technique takes into account both the instrument parameters and the observed spectra. First, every reflectance value belonging to a Θi is reevaluated by a sharpening which depends on a ratio of the spectral width of the current detector and the "sweet spot" one. Then, the optimal degree of sharpening for every Θi is determined thanks to a loop of sharpening procedures, which is assessed by the examination of an estimation of the smile energy (the MNF-smile eigenvalue). As a matter of fact, a higher sharpening is performed on Θi as long as the smile energy decreases. Experiments on CRISM data show remarkable results regarding the decrease of smile energy (up to 80%) and the spectral shape preservation. In fact, initial smile-affected spectra do no longer show shifting nor smoothing (see Fig. 2). Line-averaged spectra and band 155 of FRT5AE3_07 showing spectral smile effects Line-averaged spectra and band 155 of smile-corrected FRT5AE3_07

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.

Metabolomic does not predict response to cardiac resynchronization therapy in patients with heart failure.

PubMed

Padeletti, Luigi; Modesti, Pietro A; Cartei, Stella; Checchi, Luca; Ricciardi, Giuseppe; Pieragnolia, Paolo; Sacchi, Stefania; Padeletti, Margherita; Alterini, Brunetto; Pantaleo, Pietro; Hu, Xiaoyu; Tenori, Leonardo; Luchinat, Claudio

2014-04-01

Metabolomic, a systematic study of metabolites, may be a useful tool in understanding the pathological processes that underlie the occurrence and progression of a disease. We hypothesized that metabolomic would be helpful in assessing a specific pattern in heart failure patients, also according to the underlining causes and in defining, prior to device implantation, the responder and nonresponder patient to cardiac resynchronization therapy (CRT). In this prospective study, blood and urine samples were collected from 32 heart failure patients who underwent CRT. Clinical, electrocardiography and echocardiographic evaluation was performed in each patient before CRT and after 6 months of follow-up. Thirty-nine age and sex-matched healthy individuals were chosen as control group. For each sample, 1H-NMR spectra, Nuclear Overhauser Enhancement Spectroscopy, Carr-Purcell-Meiboom-Gill and diffusion edited spectra were measured. A different metabolomic fingerprint was demonstrated in heart failure patients compared to healthy controls with high accuracy level. Metabolomics fingerprint was similar between patients with ischemic and nonischemic dilated cardiomyopathy. At 6-month follow-up, metabolomic fingerprint was different from baseline. At follow-up, heart failure patients’ metabolomic fingerprint remained significantly different from that of healthy controls, and accuracy of cause discrimination remained low. Responders and nonresponders had a similar metabolic fingerprint at baseline and after 6 months of CRT. It is possible to identify a metabolomic fingerprint characterizing heart failure patients candidate to CRT, it is independent of the different causes of the disease and it is not predictive of the response to CRT.

Star formation in the cluster merger DLSCL J0916.2+2953

DOE PAGES

Mansheim, A. S.; Lemaux, B. C.; Dawson, W. A.; ...

2017-01-13

We investigate star formation in DLSCL J0916.2+2953, a dissociative merger of two clusters at z=0.53 that has progressed 1:1 +1.3 -0.4 Gyr since rst pass-through. We attempt to reveal the effects a collision may have had on the evolution of the cluster galaxies by tracing their star formation history. We probe current and recent activity to identify a possible star formation event at the time of the merger using EW(Hδ), EW([OII]), and Dn(4000) measured from the composite spectra of 64 cluster and 153 coeval eld galaxies. We supplement Keck DEIMOS spectra with DLS and HST imaging to determine the color,more » stellar mass, and morphology of each galaxy and conduct a comprehensive study of the populations in this complex structure. Spectral results indicate the average cluster and cluster red sequence galaxies experienced no enhanced star formation relative to the surrounding eld during the merger, ruling out a predominantly merger-quenched population. We nd that the average blue galaxy in the North cluster is currently active and in the South cluster is currently post-starburst having undergone a recent star formation event. While the North activity could be latent or long- term merger effects, a young blue stellar population and irregular geometry suggest the cluster was still forming prior the collision. While the South activity coincides with the time of the merger, the blue early-type population could be a result of secular cluster processes. The evidence suggests that the dearth or surfeit of activity is indiscernible from normal cluster galaxy evolution.« less

Blend uniformity evaluation during continuous mixing in a twin screw granulator by in-line NIR using a moving F-test.

PubMed

Fonteyne, Margot; Vercruysse, Jurgen; De Leersnyder, Fien; Besseling, Rut; Gerich, Ad; Oostra, Wim; Remon, Jean Paul; Vervaet, Chris; De Beer, Thomas

2016-09-07

This study focuses on the twin screw granulator of a continuous from-powder-to-tablet production line. Whereas powder dosing into the granulation unit is possible from a container of preblended material, a truly continuous process uses several feeders (each one dosing an individual ingredient) and relies on a continuous blending step prior to granulation. The aim of the current study was to investigate the in-line blending capacity of this twin screw granulator, equipped with conveying elements only. The feasibility of in-line NIR (SentroPAT, Sentronic GmbH, Dresden, Germany) spectroscopy for evaluating the blend uniformity of powders after the granulator was tested. Anhydrous theophylline was used as a tracer molecule and was blended with lactose monohydrate. Theophylline and lactose were both fed from a different feeder into the twin screw granulator barrel. Both homogeneous mixtures and mixing experiments with induced errors were investigated. The in-line spectroscopic analyses showed that the twin screw granulator is a useful tool for in-line blending in different conditions. The blend homogeneity was evaluated by means of a novel statistical method being the moving F-test method in which the variance between two blocks of collected NIR spectra is evaluated. The α- and β-error of the moving F-test are controlled by using the appropriate block size of spectra. The moving F-test method showed to be an appropriate calibration and maintenance free method for blend homogeneity evaluation during continuous mixing. Copyright © 2016 Elsevier B.V. All rights reserved.

A Link Between X-ray Emission Lines and Radio Jets in 4U 1630-47?

NASA Astrophysics Data System (ADS)

Neilsen, Joseph; Coriat, Mickaël; Fender, Rob; Lee, Julia C.; Ponti, Gabriele; Tzioumis, A.; Edwards, Phillip; Broderick, Jess

2014-06-01

Recently, Díaz Trigo et al. reported an XMM-Newton detection of relativistically Doppler-shifted emission lines associated with steep-spectrum radio emission in the stellar-mass black hole candidate 4U 1630-47 during its 2012 outburst. They interpreted these lines as indicative of a baryonic jet launched by the accretion disk. We present a search for the same lines earlier in the same outburst using high-resolution X-ray spectra from the Chandra HETGS. While our observations (eight months prior to the XMM-Newton campaign) also coincide with detections of steep spectrum radio emission by the Australia Telescope Compact Array, we find a strong disk wind but no evidence for any relativistic X-ray emission lines. Indeed, despite ˜5× brighter radio emission, our Chandra spectra allow us to place an upper limit on the flux in the blueshifted Fe XXVI line that is ˜20× weaker than the line observed by Díaz Trigo et al. Thus we can conclusively say that radio emission is not universally associated with relativistically Doppler-shifted emission lines in 4U 1630-47. We explore several scenarios that could explain our differing results, including variations in the geometry of the jet or a mass-loading process or jet baryon content that evolves with the accretion state of the black hole. We also consider the possibility that the radio emission arises in an interaction between a jet and the nearby ISM, in which case the X-ray emission lines might be unrelated to the radio emission.

Diagnostics of Carbon Nanotube Formation in a Laser Produced Plume

NASA Technical Reports Server (NTRS)

DeBoer, Gary

2000-01-01

This research has involved the analysis and interpretation of spectroscopic data taken over a two year period from 1998 to 1999 at the Johnson Space Center. The data was taken in an attempt to perform diagnostic studies of the formation of carbon nanotubes in a laser produced plume. Carbon nanotubes hold great promise for the development of new materials with exciting properties. Current production processes are not sufficient to meet research and development needs. A better understanding of the chemical processes involved in carbon nanotube formation will suggest better production processes that would be more able to meet the demands of research and development. Our work has focused on analysis of the emission spectra and laser induced fluorescent spectra of the carbon dimer, C2, and the laser induced fluorescence spectra of the nickel atom, which is a necessary reagent in th formation of carbon nanotubes.

Statistical Analysis of Acoustic Signal Propagating Through the South China Sea Basin

DTIC Science & Technology

2016-03-01

internal tidal constituents are observed in both spectra, and the diurnal (D) and semidiurnal (SD) internal waves ’ energy are strong. The spectrum is...bandwidths were utilized during the frequency smoothing process to ensure the reliability of the spectra in the meso-, tidal and internal wave scale...mooring temperature sensors capture the internal waves ’ energy, and six high amplitude peaks are observed in the spectra in the internal tidal band

Proteomic analysis of processing by-products from canned and fresh tuna: identification of potentially functional food proteins.

PubMed

Sanmartín, Esther; Arboleya, Juan Carlos; Iloro, Ibon; Escuredo, Kepa; Elortza, Felix; Moreno, F Javier

2012-09-15

Proteomic approaches have been used to identify the main proteins present in processing by-products generated by the canning tuna-industry, as well as in by-products derived from filleting of skeletal red muscle of fresh tuna. Following fractionation by using an ammonium sulphate precipitation method, three proteins (tropomyosin, haemoglobin and the stress-shock protein ubiquitin) were identified in the highly heterogeneous and heat-treated material discarded by the canning-industry. Additionally, this fractionation method was successful to obtain tropomyosin of high purity from the heterogeneous starting material. By-products from skeletal red muscle of fresh tuna were efficiently fractionated to sarcoplasmic and myofibrillar fractions, prior to the identification based mainly on the combined searching of the peptide mass fingerprint (MALDI-TOF) and peptide fragment fingerprinting (MALDI LIFT-TOF/TOF) spectra of fifteen bands separated by 1D SDS-PAGE. Thus, the sarcoplasmic fraction contained myoglobin and several enzymes that are essential for efficient energy production, whereas the myofibrillar fraction had important contractile proteins, such as actin, tropomyosin, myosin or an isoform of the enzyme creatine kinase. Application of proteomic technologies has revealed new knowledge on the composition of important by-products from tuna species, enabling a better evaluation of their potential applications. Copyright © 2012 Elsevier Ltd. All rights reserved.

An Oral Load of [13C3]Glycerol and Blood NMR Analysis Detect Fatty Acid Esterification, Pentose Phosphate Pathway, and Glycerol Metabolism through the Tricarboxylic Acid Cycle in Human Liver.

PubMed

Jin, Eunsook S; Sherry, A Dean; Malloy, Craig R

2016-09-02

Drugs and other interventions for high impact hepatic diseases often target biochemical pathways such as gluconeogenesis, lipogenesis, or the metabolic response to oxidative stress. However, traditional liver function tests do not provide quantitative data about these pathways. In this study, we developed a simple method to evaluate these processes by NMR analysis of plasma metabolites. Healthy subjects ingested [U-(13)C3]glycerol, and blood was drawn at multiple times. Each subject completed three visits under differing nutritional states. High resolution (13)C NMR spectra of plasma triacylglycerols and glucose provided new insights into a number of hepatic processes including fatty acid esterification, the pentose phosphate pathway, and gluconeogenesis through the tricarboxylic acid cycle. Fasting stimulated pentose phosphate pathway activity and metabolism of [U-(13)C3]glycerol in the tricarboxylic acid cycle prior to gluconeogenesis or glyceroneogenesis. Fatty acid esterification was transient in the fasted state but continuous under fed conditions. We conclude that a simple NMR analysis of blood metabolites provides an important biomarker of pentose phosphate pathway activity, triacylglycerol synthesis, and flux through anaplerotic pathways in mitochondria of human liver. © 2016 by The American Society for Biochemistry and Molecular Biology, Inc.

VizieR Online Data Catalog: Spectroscopy of EG And over roughly 14 years (Kenyon+, 2016)

NASA Astrophysics Data System (ADS)

Kenyon, S. J.; Garcia, M. R.

2016-08-01

From 1994 September to 2016 January, P. Berlind, M. Calkins, and other observers acquired 480 low-resolution optical spectra of EG And with FAST, a high throughput, slit spectrograph mounted at the Fred L. Whipple Observatory 1.5m telescope on Mount Hopkins, Arizona They used a 300g/mm grating blazed at 4750Å, a 3'' slit, and a thinned 512*2688 CCD. These spectra cover 3800-7500Å at a resolution of 6Å. The full wavelength solution is derived from calibration lamps acquired immediately after each exposure. The wavelength solution for each frame has a probable error of <~+/-0.5Å. Most of the resulting spectra have moderate signal-to-noise ratio, S/N >~15-30 per pixel. Prior to the start of the FAST observations, we obtained occasional optical spectrophotometric observations of EG And throughout 1982-1989 with the cooled dual-beam intensified Reticon scanner (IRS) mounted on the white spectrograph at the KPNO No. 1 and No. 2 90cm telescopes. Various remote observers acquired high-resolution spectroscopic observations of EG And with the echelle spectrographs and Reticon detectors on the 1.5m telescopes of the Fred L. Whipple Observatory on Mount Hopkins, Arizona and the Oak Ridge Observatory in Harvard, Massachusetts. These spectra cover a 44Å bandpass centered near 5190Å or 5200Å and have a resolution of roughly 12km/s. (1 data file).

VizieR Online Data Catalog: SDSS-III/APOGEE. I. Be stars (Chojnowski+, 2015)

NASA Astrophysics Data System (ADS)

Chojnowski, S. D.; Whelan, D. G.; Wisniewski, J. P.; Majewski, S. R.; Hall, M.; Shetrone, M.; Beaton, R.; Burton, A.; Damke, G.; Eikenberry, S.; Hasselquist, S.; Holtzman, J. A.; Meszaros, S.; Nidever, D.; Schneider, D. P.; Wilson, J.; Zasowski, G.; Bizyaev, D.; Brewington, H.; Brinkmann, J.; Ebelke, G.; Frinchaboy, P. M.; Kinemuchi, K.; Malanushenko, E.; Malanushenko, V.; Marchante, M.; Oravetz, D.; Pan, K.; Simmons, A.

2015-01-01

The sample at hand consists of 238 B-type emission line (Be) stars that have been observed by APOGEE. The Apache Point Observatory Galactic Evolution Experiment (APOGEE) instrument is a 300 fiber, R~22500 spectrograph attached to the SDSS 2.5m telescope at Apache Point Observatory. APOGEE records a vacuum wavelength range of 15145-16955Å via an arrangement of three Teledyne H2RG 2048*2048 detectors. The detector layout consists of "blue," "green," and "red" detectors which cover 15145-15808Å, 15858-16433Å, and 16474-16955Å respectively, resulting in coverage gaps between 15808-15858Å and 16433-16474Å. The APOGEE survey uses the Two Micron All Sky Survey (2MASS; cat. II/246) as a source catalog. Both proprietary and publicly available spectra are used and displayed in this paper. The publicly available spectra were included in SDSS data release 10 (DR10: pertains to APOGEE data taken prior to MJD=56112), and the full data set will be made publicly available in SDSS data release 12 (DR12: scheduled for 2014 December). Shortly after DR12, we intend to convert the ABE star spectra to the format accepted by the Be Star Spectra Database (BeSS; Neiner et al., 2011AJ....142..149N) and deposit them there, ensuring convenient public access. More details on DR10-released APOGEE data can be found on the SDSS-III website (http://www.sdss3.org/dr10/irspec/). (2 data files).

Hierarchical Bayesian inference of the initial mass function in composite stellar populations

NASA Astrophysics Data System (ADS)

Dries, M.; Trager, S. C.; Koopmans, L. V. E.; Popping, G.; Somerville, R. S.

2018-03-01

The initial mass function (IMF) is a key ingredient in many studies of galaxy formation and evolution. Although the IMF is often assumed to be universal, there is continuing evidence that it is not universal. Spectroscopic studies that derive the IMF of the unresolved stellar populations of a galaxy often assume that this spectrum can be described by a single stellar population (SSP). To alleviate these limitations, in this paper we have developed a unique hierarchical Bayesian framework for modelling composite stellar populations (CSPs). Within this framework, we use a parametrized IMF prior to regulate a direct inference of the IMF. We use this new framework to determine the number of SSPs that is required to fit a set of realistic CSP mock spectra. The CSP mock spectra that we use are based on semi-analytic models and have an IMF that varies as a function of stellar velocity dispersion of the galaxy. Our results suggest that using a single SSP biases the determination of the IMF slope to a higher value than the true slope, although the trend with stellar velocity dispersion is overall recovered. If we include more SSPs in the fit, the Bayesian evidence increases significantly and the inferred IMF slopes of our mock spectra converge, within the errors, to their true values. Most of the bias is already removed by using two SSPs instead of one. We show that we can reconstruct the variable IMF of our mock spectra for signal-to-noise ratios exceeding ˜75.

A comparative study of ICH validated novel spectrophotometric techniques for resolving completely overlapping spectra of quaternary mixtures.

PubMed

Ali, Nouruddin W; Abdelwahab, Nada S; Abdelkawy, M; Emam, Aml A

2016-02-05

A pharmaceutically marketed mixture of Yohimbine, Alpha-tocopheryl acetate, Niacin, and Caffeine co-formulated as a promising therapy for erectile dysfunction. Simultaneous determination of the aforementioned pharmaceutical formulation without prior separation steps was applied using mean centering of ratio spectra and triple divisor spectrophotometric methods. Mean centering of ratio spectra method depended on using the mean centered ratio spectra in three successive steps which eliminated the derivative steps and so the signal to noise ratio was improved. The absorption spectra of the prepared solutions were measured in the wavelength range of 215-300 nm in the concentration ranges of 1-15, 3-15, 1-20, and 3-15 μg mL(-1) for Yohimbine, Alpha-tocopheryl acetate, Niacin, and Caffeine, respectively. The amplitudes of the mean centered third ratio spectra were measured at 250 nm and 268 nm for Yohimbine and Alpha-tocopheryl acetate, respectively and at peak to peak 272-273 and 262-263 nm for Niacin and Caffeine, respectively. In triple divisor method each drug in the quaternary mixture was determined by dividing the spectrum of the quaternary mixture by a standard spectrum of a mixture containing equal concentrations of the other three drugs. First derivative of these ratio spectra was obtained where determination could be achieved without any interference from the other three drugs. Amplitudes of 1-15, 3-15, 1-15, and 3-15 μg mL(-1) were used for selective determination of Yohimbine, Alpha-tocopheryl acetate, Niacin, and Caffeine, respectively. Laboratory prepared mixtures were analyzed by the developed novel methods to investigate their selectivity also, Super Act® capsules were successfully analyzed to ensure absence of interference from additives. The developed methods were validated according to the ICH guidelines. The proposed methods were statistically compared with each other and with the reported methods; using student t-test, F-test, and one way ANOVA, where no significant difference was found with respect to accuracy and precision. Copyright © 2015 Elsevier B.V. All rights reserved.

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.

Source energy spectra from demodulation of solar particle data by interplanetary and coronal transport

NASA Technical Reports Server (NTRS)

Perez-Peraza, J.; Alvarez-Madrigal, M.; Rivero, F.; Miroshnichenko, L. I.

1985-01-01

The data on source energy spectra of solar cosmic rays (SCR), i.e. the data on the spectrum form and on the absolute SCR are of interest for three reasons: (1) the SCR contain the energy comparable to the total energy of electromagnetic flare radiation (less than or equal to 10 to the 32nd power ergs); (2) the source spectrum form indicates a possible acceleration mechanism (or mechanism); and (3) the accelerated particles are efficiently involved in nuclear electromagnetic and plasma processes in the solar atmosphere. Therefore, the data on SCR source spectra are necessary for a theoretical description of the processes mentioned and for the formulation of the consistent flare model. Below it is attempted to sound solar particle sources by means of SCR energy spectrum obtained near the Sun, at the level of the roots of the interplanetary field lines in the upper solar corona. Data from approx. 60 solar proton events (SPE) between 1956-1981. These data were obtained mainly by the interplanetary demodulation of observed fluxes near the Earth. Further, a model of coronal azimuthal transport is used to demodulate those spectra, and to obtain the source energy spectra.

CT Imaging, Data Reduction, and Visualization of Hardwood Logs

Treesearch

Daniel L. Schmoldt

1996-01-01

Computer tomography (CT) is a mathematical technique that, combined with noninvasive scanning such as x-ray imaging, has become a powerful tool to nondestructively test materials prior to use or to evaluate materials prior to processing. In the current context, hardwood lumber processing can benefit greatly by knowing what a log looks like prior to initial breakdown....

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.

Prior perceptual processing enhances the effect of emotional arousal on the neural correlates of memory retrieval

PubMed Central

Dew, Ilana T. Z.; Ritchey, Maureen; LaBar, Kevin S.; Cabeza, Roberto

2014-01-01

A fundamental idea in memory research is that items are more likely to be remembered if encoded with a semantic, rather than perceptual, processing strategy. Interestingly, this effect has been shown to reverse for emotionally arousing materials, such that perceptual processing enhances memory for emotional information or events. The current fMRI study investigated the neural mechanisms of this effect by testing how neural activations during emotional memory retrieval are influenced by the prior encoding strategy. Participants incidentally encoded emotional and neutral pictures under instructions to attend to either semantic or perceptual properties of each picture. Recognition memory was tested two days later. fMRI analyses yielded three main findings. First, right amygdalar activity associated with emotional memory strength was enhanced by prior perceptual processing. Second, prior perceptual processing of emotional pictures produced a stronger effect on recollection- than familiarity-related activations in the right amygdala and left hippocampus. Finally, prior perceptual processing enhanced amygdalar connectivity with regions strongly associated with retrieval success, including hippocampal/parahippocampal regions, visual cortex, and ventral parietal cortex. Taken together, the results specify how encoding orientations yield alterations in brain systems that retrieve emotional memories. PMID:24380867

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

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.

Interference Processes During Reradiation of Attosecond Pulses of Electromagnetic Field by Graphene

NASA Astrophysics Data System (ADS)

Makarov, D. N.; Matveev, V. I.; Makarova, K. A.

2018-05-01

Interference spectra during reradiation of attosecond pulses of electromagnetic field by graphene sheets are considered. Analytical expressions for calculations of spectral distributions are derived. As an example, the interference spectra of a graphene sheet and a flat rectangular lattice are compared.

Statistical Signal Processing for Remote Sensing of Targets: Proposal for Terrestrial Science Program

DTIC Science & Technology

2014-11-14

responses from any analyte under consideration. Figure 1 illustrates this behavior. Figure 1: LIBS spectra from OVA (ricin simulant) on...illustrates this behavior. Figure 1: LIBS spectra from OVA (ricin simulant) on several different substrates: steel, aluminum, and polycarbonate

Application of FTIR spectroscopy to study the thermal stability of magnesium aspartate-arginine

NASA Astrophysics Data System (ADS)

Hacura, Andrzej; Marcoin, Wacława; Pasterny, Karol

2012-03-01

FTIR spectroscopy has been applied to study the thermal stability of magnesium aspartatearginine. An attempt has been made, using theoretically predicted IR spectra, to relate the changes in the experimental spectra with the decomposition process of the studied magnesium complex.

Uranium lines in the spectra of peculiar A stars - A search for recent r-process events

NASA Technical Reports Server (NTRS)

Cowley, C. R.; Adelman, S. J.

1975-01-01

Uranium wavelengths in the spectra of Ap stars are studied to see if they give any indication of a recent r-process event. It is concluded that there is no credible evidence for an admixture of uranium-235 in these stars, which would imply such an event. The evidence, though negative, is badly confused by blending of lines, and a final judgement must wait for an observational clarification of the situation.

In Vivo potassium-39 NMR spectra by the burg maximum-entropy method

NASA Astrophysics Data System (ADS)

Uchiyama, Takanori; Minamitani, Haruyuki

The Burg maximum-entropy method was applied to estimate 39K NMR spectra of mung bean root tips. The maximum-entropy spectra have as good a linearity between peak areas and potassium concentrations as those obtained by fast Fourier transform and give a better estimation of intracellular potassium concentrations. Therefore potassium uptake and loss processes of mung bean root tips are shown to be more clearly traced by the maximum-entropy method.

Statistical analysis and digital processing of the Mössbauer spectra

NASA Astrophysics Data System (ADS)

Prochazka, Roman; Tucek, Pavel; Tucek, Jiri; Marek, Jaroslav; Mashlan, Miroslav; Pechousek, Jiri

2010-02-01

This work is focused on using the statistical methods and development of the filtration procedures for signal processing in Mössbauer spectroscopy. Statistical tools for noise filtering in the measured spectra are used in many scientific areas. The use of a pure statistical approach in accumulated Mössbauer spectra filtration is described. In Mössbauer spectroscopy, the noise can be considered as a Poisson statistical process with a Gaussian distribution for high numbers of observations. This noise is a superposition of the non-resonant photons counting with electronic noise (from γ-ray detection and discrimination units), and the velocity system quality that can be characterized by the velocity nonlinearities. The possibility of a noise-reducing process using a new design of statistical filter procedure is described. This mathematical procedure improves the signal-to-noise ratio and thus makes it easier to determine the hyperfine parameters of the given Mössbauer spectra. The filter procedure is based on a periodogram method that makes it possible to assign the statistically important components in the spectral domain. The significance level for these components is then feedback-controlled using the correlation coefficient test results. The estimation of the theoretical correlation coefficient level which corresponds to the spectrum resolution is performed. Correlation coefficient test is based on comparison of the theoretical and the experimental correlation coefficients given by the Spearman method. The correctness of this solution was analyzed by a series of statistical tests and confirmed by many spectra measured with increasing statistical quality for a given sample (absorber). The effect of this filter procedure depends on the signal-to-noise ratio and the applicability of this method has binding conditions.

Evolution of Snow-Size Spectra in Cyclonic Storms. Part I: Snow Growth by Vapor Deposition and Aggregation.

NASA Astrophysics Data System (ADS)

Mitchell, David L.

1988-11-01

Based on the stochastic collection equation, height- and time-dependent snow growth models were developed for unrimed stratiform snowfall. Moment conservation equations were parameterized and solved by constraining the size distribution to be of the form N(D)dD = N0 exp(D)dD, yielding expressions for the slope parameter, , and the y-intercept parameters, NO, as functions of height or time. The processes of vapor deposition and aggregation were treated analytically without neglecting changes in ice crystal habits, while the ice particle breakup process was dealt with empirically.The models were compared against vertical profiles of snow-size spectra, obtained from aircraft measurements, for three case studies. The predicted spectra are in good agreement with the observed evolution of snow-size spectra in all three cases, indicating the proposed scheme for ice particle aggregation was successful. The temperature dependence of aggregation was assumed to result from differences in ice crystal habit. Using data from an earlier study, the aggregation efficiency between two levels in a cloud was calculated. Finally, other height-dependent, steady-state snowfall models in the literature were compared against spectra from one of the above case studies. The agreement between the predicted and observed spectra regarding these models was less favorable than was obtained from the models presented here.

[Near infrared spectroscopy based process trajectory technology and its application in monitoring and controlling of traditional Chinese medicine manufacturing process].

PubMed

Li, Wen-Long; Qu, Hai-Bin

2016-10-01

In this paper, the principle of NIRS (near infrared spectroscopy)-based process trajectory technology was introduced.The main steps of the technique include:① in-line collection of the processes spectra of different technics; ② unfolding of the 3-D process spectra;③ determination of the process trajectories and their normal limits;④ monitoring of the new batches with the established MSPC (multivariate statistical process control) models.Applications of the technology in the chemical and biological medicines were reviewed briefly. By a comprehensive introduction of our feasibility research on the monitoring of traditional Chinese medicine technical process using NIRS-based multivariate process trajectories, several important problems of the practical applications which need urgent solutions are proposed, and also the application prospect of the NIRS-based process trajectory technology is fully discussed and put forward in the end. Copyright© by the Chinese Pharmaceutical Association.

Theoretical problems associated with the use of acetic anhydride as a co-solvent for the non-aqueous titration of hydrohalides of organic bases and quaternary ammonium salts.

PubMed

Völgyi, Gergely; Béni, Szabolcs; Takács-Novák, Krisztina; Görög, Sándor

2010-01-05

A potentiometric titration study of organic base hydrohalides and quaternary ammonium salts using perchloric acid as the titrant and a mixture of acetic anhydride and acetic acid as the solvent was carried out and the titration mixture was analysed by NMR in order to clarify the chemistry of the reactions involved. It was found that in contrast to the general belief the formation of acetyl halides and titratable free acetate ion does not take place prior to the titration but NMR spectra proved the formation of acetyl halides in the course of the titration. This observation and the fact that the shape of the titration curves depends on the nature of the hydrohaloic acid bound to the base or of the anion in the quaternary ammonium salts led to the conclusion that the titrating agent is acetyl perchlorate formed in situ during the titration. Equations of the reactions involved in the titration process are shown in the paper.

Band bending at the heterointerface of GaAs/InAs core/shell nanowires monitored by synchrotron X-ray photoelectron spectroscopy

NASA Astrophysics Data System (ADS)

Khanbabaee, B.; Bussone, G.; Knutsson, J. V.; Geijselaers, I.; Pryor, C. E.; Rieger, T.; Demarina, N.; Grützmacher, D.; Lepsa, M. I.; Timm, R.; Pietsch, U.

2016-10-01

Unique electronic properties of semiconductor heterostructured nanowires make them useful for future nano-electronic devices. Here, we present a study of the band bending effect at the heterointerface of GaAs/InAs core/shell nanowires by means of synchrotron based X-ray photoelectron spectroscopy. Different Ga, In, and As core-levels of the nanowire constituents have been monitored prior to and after cleaning from native oxides. The cleaning process mainly affected the As-oxides and was accompanied by an energy shift of the core-level spectra towards lower binding energy, suggesting that the As-oxides turn the nanowire surfaces to n-type. After cleaning, both As and Ga core-levels revealed an energy shift of about -0.3 eV for core/shell compared to core reference nanowires. With respect to depth dependence and in agreement with calculated strain distribution and electron quantum confinement, the observed energy shift is interpreted by band bending of core-levels at the heterointerface between the GaAs nanowire core and the InAs shell.

Synthesis and structural characterization of CdS nanoparticles

NASA Astrophysics Data System (ADS)

Kotkata, M. F.; Masoud, A. E.; Mohamed, M. B.; Mahmoud, E. A.

2009-08-01

Amorphous CdS nanoparticles capped with cetyltrimethyl ammonium bromide (CTAB) were synthesised under various conditions using a coprecipitation method. A blue shift in the band gap was observed in the UV-visible absorption spectra indicating the formation of nanoparticles of an approximate size of 8 nm. The recorded transmission electron micrographs confirmed this result. The phase-nature, phase transformation as well as the structure of the synthesised CdS nanoparticles have been extensively characterized using X-ray diffraction (XRD), radial distribution function (RDF), differential scanning calorimetry (DSC), Fourier transform infrared (FT-IR), Raman scattering (RS) and/or heat stage X-ray diffraction (HSXRD). Analysis of the obtained results revealed that the synthesised amorphous CdS nanoparticles could be transformed into CdS nanocrystals having a zinc blende or a wurtzite structure, relying on the applied heat treatment scheme. The rate of nanocrystal growth depends on the aging period, prior filtering the reacted materials, and its relation to the quality of the capping process. Five days aging period tends to enhance the stability of the grown phase with a remarkable surface stability.

Structural Studies of Fucosylated N-Glycans by Ion Mobility Mass Spectrometry and Collision-Induced Fragmentation of Negative Ions

NASA Astrophysics Data System (ADS)

Harvey, David J.; Struwe, Weston B.

2018-05-01

There is considerable potential for the use of ion mobility mass spectrometry in structural glycobiology due in large part to the gas-phase separation attributes not typically observed by orthogonal methods. Here, we evaluate the capability of traveling wave ion mobility combined with negative ion collision-induced dissociation to provide structural information on N-linked glycans containing multiple fucose residues forming the Lewisx and Lewisy epitopes. These epitopes are involved in processes such as cell-cell recognition and are important as cancer biomarkers. Specific information that could be obtained from the intact N-glycans by negative ion CID included the general topology of the glycan such as the presence or absence of a bisecting GlcNAc residue and the branching pattern of the triantennary glycans. Information on the location of the fucose residues was also readily obtainable from ions specific to each antenna. Some isobaric fragment ions produced prior to ion mobility could subsequently be separated and, in some cases, provided additional valuable structural information that was missing from the CID spectra alone.

Fast multi-dimensional NMR by minimal sampling

NASA Astrophysics Data System (ADS)

Kupče, Ēriks; Freeman, Ray

2008-03-01

A new scheme is proposed for very fast acquisition of three-dimensional NMR spectra based on minimal sampling, instead of the customary step-wise exploration of all of evolution space. The method relies on prior experiments to determine accurate values for the evolving frequencies and intensities from the two-dimensional 'first planes' recorded by setting t1 = 0 or t2 = 0. With this prior knowledge, the entire three-dimensional spectrum can be reconstructed by an additional measurement of the response at a single location (t1∗,t2∗) where t1∗ and t2∗ are fixed values of the evolution times. A key feature is the ability to resolve problems of overlap in the acquisition dimension. Applied to a small protein, agitoxin, the three-dimensional HNCO spectrum is obtained 35 times faster than systematic Cartesian sampling of the evolution domain. The extension to multi-dimensional spectroscopy is outlined.

Synthesis of the missing oxide of xenon, XeO2, and its implications for Earth's missing xenon.

PubMed

Brock, David S; Schrobilgen, Gary J

2011-04-27

The missing Xe(IV) oxide, XeO(2), has been synthesized at 0 °C by hydrolysis of XeF(4) in water and 2.00 M H(2)SO(4(aq)). Raman spectroscopy and (16/18)O isotopic enrichment studies indicate that XeO(2) possesses an extended structure in which Xe(IV) is oxygen bridged to four neighboring oxygen atoms to give a local square-planar XeO(4) geometry based on an AX(4)E(2) valence shell electron pair repulsion (VSEPR) arrangement. The vibrational spectra of Xe(16)O(2) and Xe(18)O(2) amend prior vibrational assignments of xenon doped SiO(2) and are in accordance with prior speculation that xenon depletion from the Earth's atmosphere may occur by xenon insertion at high temperatures and high pressures into SiO(2) in the Earth's crust.

Novel laparoscopic narrow band imaging for real-time detection of bile leak during hepatectomy: proof of the concept in a porcine model.

PubMed

Diana, Michele; Usmaan, Hameed; Legnèr, Andras; Yu-Yin, Liu; D'Urso, Antonio; Halvax, Peter; Nagao, Yoshihiro; Pessaux, Patrick; Marescaux, Jacques

2016-07-01

Bile leakage is a serious complication occurring in up to 10 % of hepatic resections. Intraoperative detection of bile leakage is challenging, and concomitant blood oozing can mask the presence of bile. Intraductal dye injection [methylene blue or indocyanine green (ICG)] is a validated technique to detect bile leakage. However, this method is time-consuming, particularly in the laparoscopic setting. A novel narrow band imaging (NBI) modality (SPECTRA-A; Karl Storz, Tuttlingen, Germany) allows easy discrimination of the presence of bile, which appears in clear orange, by image processing. The aim of this experimental study was to evaluate SPECTRA-A ability to detect bile leakage. Twelve laparoscopic partial hepatectomies were performed in seven pigs. The common bile duct was clipped distally and dissected, and a catheter was inserted and secured with a suture or a clip. Liver dissection was achieved with an ultrasonic cutting device. Dissection surfaces were checked by frequently switching on the SPECTRA filter to identify the presence of bile leakage. Intraductal ICG injection through the catheter was performed to confirm SPECTRA findings. Three active bile leakages were obtained out of 12 hepatectomies and successfully detected intraoperatively by the SPECTRA. There was complete concordance between NBI and ICG fluorescence detection. No active leaks were found in the remaining cases with both techniques. The leaking area identified was sutured, and SPECTRA was used to assess the success of the repair. The SPECTRA laparoscopic image processing system allows for rapid detection of bile leaks following hepatectomy without any contrast injection.

Uncertainty in least-squares fits to the thermal noise spectra of nanomechanical resonators with applications to the atomic force microscope.

PubMed

Sader, John E; Yousefi, Morteza; Friend, James R

2014-02-01

Thermal noise spectra of nanomechanical resonators are used widely to characterize their physical properties. These spectra typically exhibit a Lorentzian response, with additional white noise due to extraneous processes. Least-squares fits of these measurements enable extraction of key parameters of the resonator, including its resonant frequency, quality factor, and stiffness. Here, we present general formulas for the uncertainties in these fit parameters due to sampling noise inherent in all thermal noise spectra. Good agreement with Monte Carlo simulation of synthetic data and measurements of an Atomic Force Microscope (AFM) cantilever is demonstrated. These formulas enable robust interpretation of thermal noise spectra measurements commonly performed in the AFM and adaptive control of fitting procedures with specified tolerances.

Uncertainty in least-squares fits to the thermal noise spectra of nanomechanical resonators with applications to the atomic force microscope

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

Sader, John E., E-mail: jsader@unimelb.edu.au; Yousefi, Morteza; Friend, James R.

2014-02-15

Thermal noise spectra of nanomechanical resonators are used widely to characterize their physical properties. These spectra typically exhibit a Lorentzian response, with additional white noise due to extraneous processes. Least-squares fits of these measurements enable extraction of key parameters of the resonator, including its resonant frequency, quality factor, and stiffness. Here, we present general formulas for the uncertainties in these fit parameters due to sampling noise inherent in all thermal noise spectra. Good agreement with Monte Carlo simulation of synthetic data and measurements of an Atomic Force Microscope (AFM) cantilever is demonstrated. These formulas enable robust interpretation of thermal noisemore » spectra measurements commonly performed in the AFM and adaptive control of fitting procedures with specified tolerances.« less

A Habermasian Analysis of a Process of Recognition of Prior Learning for Health Care Assistants

ERIC Educational Resources Information Center

Sandberg, Fredrik

2012-01-01

This article discusses a process of recognition of prior learning for accreditation of prior experiential learning to qualify for course credits used in an adult in-service education program for health care assistants at the upper-secondary level in Sweden. The data are based on interviews and observations drawn from a field study, and Habermas's…

Method of Moments Applied to the Analysis of Precision Spectra from the Neutron Time-of- flight Diagnostics at the National Ignition Facility

NASA Astrophysics Data System (ADS)

Hatarik, Robert; Caggiano, J. A.; Callahan, D.; Casey, D.; Clark, D.; Doeppner, T.; Eckart, M.; Field, J.; Frenje, J.; Gatu Johnson, M.; Grim, G.; Hartouni, E.; Hurricane, O.; Kilkenny, J.; Knauer, J.; Ma, T.; Mannion, O.; Munro, D.; Sayre, D.; Spears, B.

2015-11-01

The method of moments was introduced by Pearson as a process for estimating the population distributions from which a set of ``random variables'' are measured. These moments are compared with a parameterization of the distributions, or of the same quantities generated by simulations of the process. Most diagnostics processes extract scalar parameters depending on the moments of spectra derived from analytic solutions to the fusion rate, necessarily based on simplifying assumptions of the confined plasma. The precision of the TOF spectra, and the nature of the implosions at the NIF require the inclusion of factors beyond the traditional analysis and require the addition of higher order moments to describe the data. This talk will present a diagnostic process for extracting the moments of the neutron energy spectrum for a comparison with theoretical considerations as well as simulations of the implosions. Work performed under the auspices of the U.S. Department of Energy by Lawrence Livermore National Laboratory under contract DE-AC52-07NA27344.

Weathering of Basaltic Rocks from the Gusev Plains up into the Columbia Hills from the Perspective of the MER Mossbauer Spectrometer

NASA Technical Reports Server (NTRS)

Schroeder, C.; Klingelhoefer, G.; Morris, R. V.; Rodionov, D. S.; deSouza, P. A.; Ming, D. W.; Yen, A. S.; Gellert, R.; Bell, J. F., III

2005-01-01

Rocks on the ejecta blanket of Bonneville crater and along Spirit s traverse over the Gusev plains towards the Columbia Hills are angular and strewn across the surface. They have a basaltic composition [1,2], and their Mossbauer spectra are dominated by an olivine doublet [1]. The ubiquitous presence of abundant olivine in rocks and in surrounding soil suggests that physical rather than chemical weathering processes currently dominate the plains at Gusev crater [1]. However, MB spectra of rocks and outcrops in the Columbia Hills suggest more aggressive alteration processes have occurred. Ascending into the hills, Spirit encountered outcrop and rocks exhibiting layered structures. Some scattered rocks at the foot of the Columbia Hills appeared "rotten" or highly altered by physical and/or chemical processes (fig. 1). Mossbauer spectra of those rocks show a decrease in olivine accompanied by an increase in the Fe-oxides magnetite, hematite, and nanophase Fe3+ -oxides (fig. 2), suggesting that chemical weathering processes in the presence of water have altered these rocks and outcrops.

A simple measurement method of molecular relaxation in a gas by reconstructing acoustic velocity dispersion

NASA Astrophysics Data System (ADS)

Zhu, Ming; Liu, Tingting; Zhang, Xiangqun; Li, Caiyun

2018-01-01

Recently, a decomposition method of acoustic relaxation absorption spectra was used to capture the entire molecular multimode relaxation process of gas. In this method, the acoustic attenuation and phase velocity were measured jointly based on the relaxation absorption spectra. However, fast and accurate measurements of the acoustic attenuation remain challenging. In this paper, we present a method of capturing the molecular relaxation process by only measuring acoustic velocity, without the necessity of obtaining acoustic absorption. The method is based on the fact that the frequency-dependent velocity dispersion of a multi-relaxation process in a gas is the serial connection of the dispersions of interior single-relaxation processes. Thus, one can capture the relaxation times and relaxation strengths of N decomposed single-relaxation dispersions to reconstruct the entire multi-relaxation dispersion using the measurements of acoustic velocity at 2N  +  1 frequencies. The reconstructed dispersion spectra are in good agreement with experimental data for various gases and mixtures. The simulations also demonstrate the robustness of our reconstructive method.

Incrementando la calidad de los espectros echelle

NASA Astrophysics Data System (ADS)

Pintado, O. I.; Adelman, S. J.

For more than 10 years we have obtained spectra with the REOSC and EBASIM spectrograph at CASLEO. Usually we use IRAF to extract the spectra. Then we normalized the 1-d spectra and measured the lines with REDUCE. In this paper we compare the results obtained using each program in different parts of the spectrum measurements process. Wih EBASIM, or 4th magnitude stars and 120 minute exposures we obtain signal-to-noise ratios near 500 in the center of the orders

Geena 2, improved automated analysis of MALDI/TOF mass spectra.

PubMed

Romano, Paolo; Profumo, Aldo; Rocco, Mattia; Mangerini, Rosa; Ferri, Fabio; Facchiano, Angelo

2016-03-02

Mass spectrometry (MS) is producing high volumes of data supporting oncological sciences, especially for translational research. Most of related elaborations can be carried out by combining existing tools at different levels, but little is currently available for the automation of the fundamental steps. For the analysis of MALDI/TOF spectra, a number of pre-processing steps are required, including joining of isotopic abundances for a given molecular species, normalization of signals against an internal standard, background noise removal, averaging multiple spectra from the same sample, and aligning spectra from different samples. In this paper, we present Geena 2, a public software tool for the automated execution of these pre-processing steps for MALDI/TOF spectra. Geena 2 has been developed in a Linux-Apache-MySQL-PHP web development environment, with scripts in PHP and Perl. Input and output are managed as simple formats that can be consumed by any database system and spreadsheet software. Input data may also be stored in a MySQL database. Processing methods are based on original heuristic algorithms which are introduced in the paper. Three simple and intuitive web interfaces are available: the Standard Search Interface, which allows a complete control over all parameters, the Bright Search Interface, which leaves to the user the possibility to tune parameters for alignment of spectra, and the Quick Search Interface, which limits the number of parameters to a minimum by using default values for the majority of parameters. Geena 2 has been utilized, in conjunction with a statistical analysis tool, in three published experimental works: a proteomic study on the effects of long-term cryopreservation on the low molecular weight fraction of serum proteome, and two retrospective serum proteomic studies, one on the risk of developing breat cancer in patients affected by gross cystic disease of the breast (GCDB) and the other for the identification of a predictor of breast cancer mortality following breast cancer surgery, whose results were validated by ELISA, a completely alternative method. Geena 2 is a public tool for the automated pre-processing of MS data originated by MALDI/TOF instruments, with a simple and intuitive web interface. It is now under active development for the inclusion of further filtering options and for the adoption of standard formats for MS spectra.

Reflectance spectrometry of placental vessels in cases of twin-twin transfusion syndrome: experiments and modeling

NASA Astrophysics Data System (ADS)

Lines, Collin; Kim, Oleg; McMurdy, John; Luks, Francois; Alber, Mark; Crawford, Greg

2013-03-01

A stochastic photon transport model in multilayer skin tissue combined with reflectance spectroscopy measurements is used to study placental vessels in cases of twin-twin transfusion syndrome (TTTS). TTTS occurs in about 12% of monozygotic (identical) twin pregnancies wherein flow within placental vessels linking the twins together becomes unbalanced, leading to dual mortality. Endoscopic laser ablation can halt the syndrome by occluding the anastomoses connecting the two fetuses. The objective of this study is to develop a technique to determine hemoglobin (Hb) content through spectral analysis of diffuse reflectance spectra of placental vessels to aid in identification of the anastomoses. Previous work by researchers at Brown University has shown that the reflectance spectra of the donor twin and recipient twin are considerably different in the wavelengths for Hb absorbance. This presentation will give preliminary results for a Monte Carlo model adapted to fit the physiology of the placenta that can be used to quantitative determine the Hb levels. The reflectance spectra of the vessels are simulated for different values of Hb as well oxygenation and water concentration with the vessel and placental mass. The preliminary results will be shown to be in good approximation with the prior experimental data. The combination of modeling with spectroscopic measurement will provide a new tool for detailed prenatal study.

Vibrational and theoretical study of selected diacetylenes.

PubMed

Roman, Maciej; Baranska, Malgorzata

2013-11-01

Six commonly used disubstituted diacetylenes with short side-chains (RCCCCR, where R=CH2OH, CH2OPh, C(CH3)2OH, C(CH3)3, Si(CH3)3, and Ph) were analyzed using vibrational spectroscopy and quantum-chemical calculations to shed new light on structural and spectroscopic properties of these compounds. Prior to that the conformational analysis of diacetylenes was performed to search the Potential Energy Surface for low-energy minima. Theoretical investigations were followed by the potential energy distribution (PED) analysis to gain deeper insight into FT-Raman and FT-IR spectra that, in some cases, were recorded for the first time for the studied compounds. The analysis was focused mainly on spectral features of the diacetylene system sensitive to the substitution. Shifts of the characteristic bands and changes in bond lengths were observed when changing the substituent. Furthermore, Fermi resonance was observed in the vibrational spectra of some diacetylenes. FT-IR spectra were measured by using two methods, i.e. transmission (with KBr substrate) and Attenuated Total Reflection (ATR), showing the latter adequate and fast tool for IR measurements of diacetylenes. Additionally, Surface Enhanced Raman Spectroscopy (SERS) was applied for phenyl derivative for the first time to study its interaction with metallic nanoparticles that seems to be perpendicular. Copyright © 2013 Elsevier B.V. All rights reserved.

TIME-VARIABLE ALUMINUM ABSORPTION IN THE POLAR AR URSAE MAJORIS, AND AN UPDATED ESTIMATE FOR THE MASS OF THE WHITE DWARF

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

Bai, Yu; Justham, Stephen; Liu, JiFeng

2016-09-01

We present spectra of the extreme polar AR Ursae Majoris (AR UMa), which display a clear Al i absorption doublet, alongside spectra taken less than a year earlier in which that feature is not present. Re-examination of earlier SDSS spectra indicates that the Al i absorption doublet was also present ≈8 years before our first non-detection. We conclude that this absorbing material is unlikely to be on the surface of either the white dwarf (WD) or the donor star. We suggest that this Al i absorption feature arises in circumstellar material, perhaps produced by the evaporation of asteroids as theymore » approach the hot WD. The presence of any remaining reservoir of rocky material in AR UMa might help to constrain the prior evolution of this unusual binary system. We also apply spectral decomposition to find the stellar parameters of the M dwarf companion, and attempt to dynamically measure the mass of the WD in AR UMa by considering both the radial velocity curves of the H {sub β} emission line and the Na i absorption line. Thereby we infer a mass range for the WD in AR UMa of 0.91 M {sub ⊙} < M {sub WD} < 1.24 M {sub ⊙}.« less

Development of a method for the determination of Fusarium fungi on corn using mid-infrared spectroscopy with attenuated total reflection and chemometrics.

PubMed

Kos, Gregor; Lohninger, Hans; Krska, Rudolf

2003-03-01

A novel method, which enables the determination of fungal infection with Fusarium graminearum on corn within minutes, is presented. The ground sample was sieved and the particle size fraction between >250 and 100 microm was used for mid-infrared/attenuated total reflection (ATR) measurements. The sample was pressed onto the ATR crystal, and reproducible pressure was applied. After the spectra were recorded, they were subjected to principle component analysis (PCA) and classified using cluster analysis. Observed changes in the spectra reflected changes in protein, carbohydrate, and lipid contents. Ergosterol (for the total fungal biomass) and the toxin deoxynivalenol (DON; a secondary metabolite) of Fusarium fungi served as reference parameters, because of their relevance for the examination of corn based food and feed. The repeatability was highly improved by sieving prior to recording the spectra, resulting in a better clustering in PCA score/score plots. The developed method enabled the separation of samples with a toxin content of as low as 310 microg/kg from noncontaminated (blank) samples. Investigated concentration ranges were 880-3600 microg/kg for ergosterol and 310-2596 microg/kg for DON. The percentage of correctly classified samples was up to 100% for individual samples compared with a number of blank samples.

Time-variable Aluminum Absorption in the Polar AR Ursae Majoris, and an Updated Estimate for the Mass of the White Dwarf

NASA Astrophysics Data System (ADS)

Bai, Yu; Justham, Stephen; Liu, JiFeng; Guo, JinCheng; Gao, Qing; Gong, Hang

2016-09-01

We present spectra of the extreme polar AR Ursae Majoris (AR UMa), which display a clear Al I absorption doublet, alongside spectra taken less than a year earlier in which that feature is not present. Re-examination of earlier SDSS spectra indicates that the Al I absorption doublet was also present ≈8 years before our first non-detection. We conclude that this absorbing material is unlikely to be on the surface of either the white dwarf (WD) or the donor star. We suggest that this Al I absorption feature arises in circumstellar material, perhaps produced by the evaporation of asteroids as they approach the hot WD. The presence of any remaining reservoir of rocky material in AR UMa might help to constrain the prior evolution of this unusual binary system. We also apply spectral decomposition to find the stellar parameters of the M dwarf companion, and attempt to dynamically measure the mass of the WD in AR UMa by considering both the radial velocity curves of the H β emission line and the Na I absorption line. Thereby we infer a mass range for the WD in AR UMa of 0.91 M ⊙ < M WD < 1.24 M ⊙.

An Archive of Spectra from the Mayall Fourier Transform Spectrometer at Kitt Peak

NASA Astrophysics Data System (ADS)

Pilachowski, C. A.; Hinkle, K. H.; Young, M. D.; Dennis, H. B.; Gopu, A.; Henschel, R.; Hayashi, S.

2017-02-01

We describe the SpArc science gateway for spectral data obtained using the Fourier Transform Spectrometer (FTS) in operation at the Mayall 4-m telescope at the Kitt Peak National Observatory during the period from 1975 through 1995. SpArc is hosted by Indiana University Bloomington and is available for public access. The archive includes nearly 10,000 individual spectra of more than 800 different astronomical sources including stars, nebulae, galaxies, and solar system objects. We briefly describe the FTS instrument itself and summarize the conversion of the original interferograms into spectral data and the process for recovering the data into FITS files. The architecture of the archive is discussed and the process for retrieving data from the archive is introduced. Sample use cases showing typical FTS spectra are presented.

SpcAudace: Spectroscopic processing and analysis package of Audela software

NASA Astrophysics Data System (ADS)

Mauclaire, Benjamin

2017-11-01

SpcAudace processes long slit spectra with automated pipelines and performs astrophysical analysis of the latter data. These powerful pipelines do all the required steps in one pass: standard preprocessing, masking of bad pixels, geometric corrections, registration, optimized spectrum extraction, wavelength calibration and instrumental response computation and correction. Both high and low resolution long slit spectra are managed for stellar and non-stellar targets. Many types of publication-quality figures can be easily produced: pdf and png plots or annotated time series plots. Astrophysical quantities can be derived from individual or large amount of spectra with advanced functions: from line profile characteristics to equivalent width and periodogram. More than 300 documented functions are available and can be used into TCL scripts for automation. SpcAudace is based on Audela open source software.

Predicting the diurnal blue-sky albedo of soils using their laboratory reflectance spectra and roughness indices

NASA Astrophysics Data System (ADS)

Cierniewski, Jerzy; Ceglarek, Jakub; Karnieli, Arnon; Królewicz, Sławomir; Kaźmierowski, Cezary; Zagajewski, Bogdan

2017-10-01

The objective of this study was to assess the relationship between the hyperspectral reflectance of soils and their albedo, measured under various roughness conditions. 108 soil surface measurements were conducted in Poland and Israel. Each surface was characterised by its diurnal albedo variation in the field as well as by its reflectance spectra obtained in the laboratory. The best fit to the model was achieved by post-processing manipulation of the spectra, namely second derivate transformation. Using a stepwise elimination process, four spectral wavelengths and the roughness index were selected for modelling. The resulting models allowed the albedo of a soil to be predicted for its different roughness states and any solar zenith angle, provided that hyperspectral reflectance data is available.

[A New Distance Metric between Different Stellar Spectra: the Residual Distribution Distance].

PubMed

Liu, Jie; Pan, Jing-chang; Luo, A-li; Wei, Peng; Liu, Meng

2015-12-01

Distance metric is an important issue for the spectroscopic survey data processing, which defines a calculation method of the distance between two different spectra. Based on this, the classification, clustering, parameter measurement and outlier data mining of spectral data can be carried out. Therefore, the distance measurement method has some effect on the performance of the classification, clustering, parameter measurement and outlier data mining. With the development of large-scale stellar spectral sky surveys, how to define more efficient distance metric on stellar spectra has become a very important issue in the spectral data processing. Based on this problem and fully considering of the characteristics and data features of the stellar spectra, a new distance measurement method of stellar spectra named Residual Distribution Distance is proposed. While using this method to measure the distance, the two spectra are firstly scaled and then the standard deviation of the residual is used the distance. Different from the traditional distance metric calculation methods of stellar spectra, when used to calculate the distance between stellar spectra, this method normalize the two spectra to the same scale, and then calculate the residual corresponding to the same wavelength, and the standard error of the residual spectrum is used as the distance measure. The distance measurement method can be used for stellar classification, clustering and stellar atmospheric physical parameters measurement and so on. This paper takes stellar subcategory classification as an example to test the distance measure method. The results show that the distance defined by the proposed method is more effective to describe the gap between different types of spectra in the classification than other methods, which can be well applied in other related applications. At the same time, this paper also studies the effect of the signal to noise ratio (SNR) on the performance of the proposed method. The result show that the distance is affected by the SNR. The smaller the signal-to-noise ratio is, the greater impact is on the distance; While SNR is larger than 10, the signal-to-noise ratio has little effect on the performance for the classification.

On selecting a prior for the precision parameter of Dirichlet process mixture models

USGS Publications Warehouse

Dorazio, R.M.

2009-01-01

In hierarchical mixture models the Dirichlet process is used to specify latent patterns of heterogeneity, particularly when the distribution of latent parameters is thought to be clustered (multimodal). The parameters of a Dirichlet process include a precision parameter ?? and a base probability measure G0. In problems where ?? is unknown and must be estimated, inferences about the level of clustering can be sensitive to the choice of prior assumed for ??. In this paper an approach is developed for computing a prior for the precision parameter ?? that can be used in the presence or absence of prior information about the level of clustering. This approach is illustrated in an analysis of counts of stream fishes. The results of this fully Bayesian analysis are compared with an empirical Bayes analysis of the same data and with a Bayesian analysis based on an alternative commonly used prior.

Two smart spectrophotometric methods for the simultaneous estimation of Simvastatin and Ezetimibe in combined dosage form

NASA Astrophysics Data System (ADS)

Magdy, Nancy; Ayad, Miriam F.

2015-02-01

Two simple, accurate, precise, sensitive and economic spectrophotometric methods were developed for the simultaneous determination of Simvastatin and Ezetimibe in fixed dose combination products without prior separation. The first method depends on a new chemometrics-assisted ratio spectra derivative method using moving window polynomial least square fitting method (Savitzky-Golay filters). The second method is based on a simple modification for the ratio subtraction method. The suggested methods were validated according to USP guidelines and can be applied for routine quality control testing.

Pre-processing liquid chromatography/high-resolution mass spectrometry data: extracting pure mass spectra by deconvolution from the invariance of isotopic distribution.

PubMed

Krishnan, Shaji; Verheij, Elwin E R; Bas, Richard C; Hendriks, Margriet W B; Hankemeier, Thomas; Thissen, Uwe; Coulier, Leon

2013-05-15

Mass spectra obtained by deconvolution of liquid chromatography/high-resolution mass spectrometry (LC/HRMS) data can be impaired by non-informative mass-over-charge (m/z) channels. This impairment of mass spectra can have significant negative influence on further post-processing, like quantification and identification. A metric derived from the knowledge of errors in isotopic distribution patterns, and quality of the signal within a pre-defined mass chromatogram block, has been developed to pre-select all informative m/z channels. This procedure results in the clean-up of deconvoluted mass spectra by maintaining the intensity counts from m/z channels that originate from a specific compound/molecular ion, for example, molecular ion, adducts, (13) C-isotopes, multiply charged ions and removing all m/z channels that are not related to the specific peak. The methodology has been successfully demonstrated for two sets of high-resolution LC/MS data. The approach described is therefore thought to be a useful tool in the automatic processing of LC/HRMS data. It clearly shows the advantages compared to other approaches like peak picking and de-isotoping in the sense that all information is retained while non-informative data is removed automatically. Copyright © 2013 John Wiley & Sons, Ltd.

Acid-base equilibrium in aqueous solutions of 1,3-dimethylbarbituric acid as studied by 13C NMR spectroscopy

NASA Astrophysics Data System (ADS)

Gryff-Keller, A.; Kraska-Dziadecka, A.

2011-12-01

13C NMR spectra of 1,3-dimethylbarbituric acid in aqueous solutions of various acidities and for various solute concentrations have been recorded and interpreted. The spectra recorded at pH = 2 and below contain the signals of the neutral solute molecule exclusively, while the ones recorded at pH = 7 and above only the signals of the appropriate anion, which has been confirmed by theoretical GIAO-DFT calculations. The signals in the spectra recorded for solutions of pH < 7 show dynamic broadenings. The lineshape analysis of these signals has provided information on the kinetics of the processes running in the dynamic acid-base equilibrium. The kinetic data determined this way have been used to clarify the mechanisms of these processes. The numerical analysis has shown that under the investigated conditions deprotonation of the neutral solute molecules undergoes not only via a simple transfer of the C-H proton to water molecules but also through a process with participation of the barbiturate anions. Moreover, the importance of tautomerism, or association, or both these phenomena for the kinetics of the acid-base transformations in the investigated system has been shown. Qualitatively similar changes of 13C NMR spectra with the solution pH variation have been observed for the parent barbituric acid.

The calculation of theoretical chromospheric models and the interpretation of solar spectra from rockets and spacecraft

NASA Technical Reports Server (NTRS)

Avrett, Eugene H.

1993-01-01

Since the early 1970s we have been developing the extensive computer programs needed to construct models of the solar atmosphere and to calculate detailed spectra for use in the interpretation of solar observations. This research involves two major related efforts: work by Avrett and Loeser on the Pandora computer program for non-LTE modeling of the solar atmosphere including a wide range of physical processes, and work by Kurucz on the detailed synthesis of the solar spectrum based on opacity data for over 58 million atomic and molecular lines. Our goals are to determine models of the various features observed on the Sun (sunspots, different components of quiet and active regions, and flares) by means of physically realistic models, and to calculate detailed spectra at all wavelengths that match observations of those features. These two goals are interrelated: discrepancies between calculated and observed spectra are used to determine improvements in the structure of the models, and in the detailed physical processes used in both the model calculations and the spectrum calculations. The atmospheric models obtained in this way provide not only the depth variation of various atmospheric parameters, but also a description of the internal physical processes that are responsible for non-radiative heating, and for solar activity in general.

Threats to the Valid Use of Assessment of Prior Learning in Higher Education: Claimants' Experiences of the Assessment Process

ERIC Educational Resources Information Center

Stenlund, Tova

2012-01-01

Assessment of Prior Learning (APL) refers to a process where adults' prior learning, formal as well as informal, is assessed and acknowledged. In the first section of this paper, APL and current conceptions of validity in assessments and its evaluation are presented. It is argued that participants in the assessment are an important source of…

SU-C-9A-02: Structured Noise Index as An Automated Quality Control for Nuclear Medicine: A Two Year Experience

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

Nelson, J; Christianson, O; Samei, E

Purpose: Flood-field uniformity evaluation is an essential element in the assessment of nuclear medicine (NM) gamma cameras. It serves as the central element of the quality control (QC) program, acquired and analyzed on a daily basis prior to clinical imaging. Uniformity images are traditionally analyzed using pixel value-based metrics which often fail to capture subtle structure and patterns caused by changes in gamma camera performance requiring additional visual inspection which is subjective and time demanding. The goal of this project was to develop and implement a robust QC metrology for NM that is effective in identifying non-uniformity issues, reporting issuesmore » in a timely manner for efficient correction prior to clinical involvement, all incorporated into an automated effortless workflow, and to characterize the program over a two year period. Methods: A new quantitative uniformity analysis metric was developed based on 2D noise power spectrum metrology and confirmed based on expert observer visual analysis. The metric, termed Structured Noise Index (SNI) was then integrated into an automated program to analyze, archive, and report on daily NM QC uniformity images. The effectiveness of the program was evaluated over a period of 2 years. Results: The SNI metric successfully identified visually apparent non-uniformities overlooked by the pixel valuebased analysis methods. Implementation of the program has resulted in nonuniformity identification in about 12% of daily flood images. In addition, due to the vigilance of staff response, the percentage of days exceeding trigger value shows a decline over time. Conclusion: The SNI provides a robust quantification of the NM performance of gamma camera uniformity. It operates seamlessly across a fleet of multiple camera models. The automated process provides effective workflow within the NM spectra between physicist, technologist, and clinical engineer. The reliability of this process has made it the preferred platform for NM uniformity analysis.« less

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.

VizieR Online Data Catalog: Abundances in the local region. II. F, G, and K dwarfs (Luck+, 2017)

NASA Astrophysics Data System (ADS)

Luck, R. E.

2017-06-01

The McDonald Observatory 2.1m Telescope and Sandiford Cassegrain Echelle Spectrograph provided much of the observational data for this study. High-resolution spectra were obtained during numerous observing runs, from 1996 to 2010. The spectra cover a continuous wavelength range from about 484 to 700nm, with a resolving power of about 60000. The wavelength range used demands two separate observations--one centered at about 520nm, and the other at about 630nm. Typical S/N values per pixel for the spectra are more than 150. Spectra of 57 dwarfs were obtained using the Hobby-Eberly telescope and High-Resolution Spectrograph. The spectra have a resolution of 30000, spanning the wavelength range of 400 to 785nm. They also have very high signal-to-noise ratios, >300 per resolution element in numerous cases. The last set of spectra were obtained from the ELODIE Archive (Moultaka et al. 2004PASP..116..693M). These spectra are fully processed, including order co-addition, and have a continuous wavelength span of 400 to 680nm and a resolution of 42000. The ELODIE spectra utilized here all have S/N>75 per pixel. (6 data files).

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).

Influence of inelastic Rydberg atom-atom collisional process on kinetic and optical properties of low-temperature laboratory and astrophysical plasmas

NASA Astrophysics Data System (ADS)

Klyucharev, A. N.; Bezuglov, N. N.; Mihajlov, A. A.; Ignjatović, Lj M.

2010-11-01

Elementary processes in plasma phenomena traditionally attract physicist's attention. The channel of charged-particle formation in Rydberg atom-atom thermal and sub-thermal collisions (the low temperature plasmas conditions) leads to creation of the molecular ions - associative ionization (AI). atomic ions - Penning-like ionization (PI) and the pair of the negative and positive ions. In our universe the chemical composition of the primordial gas consists mainly of Hydrogen and Helium (H, H-, H+, H2, He,He+). Hydrogen-like alkali-metal Lithium (Li, Li+,Li-) and combinations (HeH+, LiH-, LiH+). There is a wide range of plasma parameters in which the Rydberg atoms of the elements mentioned above make the dominant contribution to ionization and that process may be regarded as a prototype of the elementary process of light excitation energy transformation into electric one. The latest stochastic version of chemi-ionisation (AI+PI) on Rydberg atom-atom collisions extends the treatment of the "dipole resonant" model by taking into account redistribution of population over a range of Rydberg states prior to ionization. This redistribution is modelled as diffusion within the frame of stochastic dynamic of the Rydberg electron in the Rydberg energy spectrum. This may lead to anomalies of Rydberg atom spectra. Another result obtained in recent time is understanding that experimental results on chemi-ionization relate to the group of mixed Rydberg atom closed to the primary selected one. The Rydberg atoms ionisation theory today makes a valuable contribution in the deterministic and stochastic approaches correlation in atomic physic.

The Influence of Prior Knowledge on the Retrieval-Directed Function of Note Taking in Prior Knowledge Activation

ERIC Educational Resources Information Center

Wetzels, Sandra A. J.; Kester, Liesbeth; van Merrienboer, Jeroen J. G.; Broers, Nick J.

2011-01-01

Background: Prior knowledge activation facilitates learning. Note taking during prior knowledge activation (i.e., note taking directed at retrieving information from memory) might facilitate the activation process by enabling learners to build an external representation of their prior knowledge. However, taking notes might be less effective in…

Temperature Dependence of Brillouin Light Scattering Spectra of Acoustic Phonons in Silicon

NASA Astrophysics Data System (ADS)

Somerville, Kevin; Klimovich, Nikita; An, Kyongmo; Sullivan, Sean; Weathers, Annie; Shi, Li; Li, Xiaoqin

2015-03-01

Thermal management represents an outstanding challenge in many areas of technology. Electrons, optical phonons, and acoustic phonons are often driven out of local equilibrium in electronic devices or during laser-material interaction processes. Interest in non-equilibrium transport processes has motivated the development of Raman spectroscopy as a local temperature sensor of optical phonons and intermediate frequency acoustic phonons, whereas Brillouin light scattering (BLS) has recently been explored as a temperature sensor of low-frequency acoustic phonons. Here, we report temperature dependent BLS spectra of silicon, with Raman spectra taken simultaneously for comparison. The origins of the observed temperature dependence of the BLS peak position, linewidth, and intensity are examined in order to evaluate their potential use as temperature sensors for acoustic phonons. We determine that the integrated BLS intensity can be used measure the temperature of specific acoustic phonon modes. This work is supported by National Science Foundation (NSF) Thermal Transport Processes Program under Grant CBET-1336968.

Adjacent slice prostate cancer prediction to inform MALDI imaging biomarker analysis

NASA Astrophysics Data System (ADS)

Chuang, Shao-Hui; Sun, Xiaoyan; Cazares, Lisa; Nyalwidhe, Julius; Troyer, Dean; Semmes, O. John; Li, Jiang; McKenzie, Frederic D.

2010-03-01

Prostate cancer is the second most common type of cancer among men in US [1]. Traditionally, prostate cancer diagnosis is made by the analysis of prostate-specific antigen (PSA) levels and histopathological images of biopsy samples under microscopes. Proteomic biomarkers can improve upon these methods. MALDI molecular spectra imaging is used to visualize protein/peptide concentrations across biopsy samples to search for biomarker candidates. Unfortunately, traditional processing methods require histopathological examination on one slice of a biopsy sample while the adjacent slice is subjected to the tissue destroying desorption and ionization processes of MALDI. The highest confidence tumor regions gained from the histopathological analysis are then mapped to the MALDI spectra data to estimate the regions for biomarker identification from the MALDI imaging. This paper describes a process to provide a significantly better estimate of the cancer tumor to be mapped onto the MALDI imaging spectra coordinates using the high confidence region to predict the true area of the tumor on the adjacent MALDI imaged slice.

A new processing scheme for ultra-high resolution direct infusion mass spectrometry data

NASA Astrophysics Data System (ADS)

Zielinski, Arthur T.; Kourtchev, Ivan; Bortolini, Claudio; Fuller, Stephen J.; Giorio, Chiara; Popoola, Olalekan A. M.; Bogialli, Sara; Tapparo, Andrea; Jones, Roderic L.; Kalberer, Markus

2018-04-01

High resolution, high accuracy mass spectrometry is widely used to characterise environmental or biological samples with highly complex composition enabling the identification of chemical composition of often unknown compounds. Despite instrumental advancements, the accurate molecular assignment of compounds acquired in high resolution mass spectra remains time consuming and requires automated algorithms, especially for samples covering a wide mass range and large numbers of compounds. A new processing scheme is introduced implementing filtering methods based on element assignment, instrumental error, and blank subtraction. Optional post-processing incorporates common ion selection across replicate measurements and shoulder ion removal. The scheme allows both positive and negative direct infusion electrospray ionisation (ESI) and atmospheric pressure photoionisation (APPI) acquisition with the same programs. An example application to atmospheric organic aerosol samples using an Orbitrap mass spectrometer is reported for both ionisation techniques resulting in final spectra with 0.8% and 8.4% of the peaks retained from the raw spectra for APPI positive and ESI negative acquisition, respectively.

Toward optimal spatial and spectral quality in widefield infrared spectromicroscopy of IR labelled single cells.

PubMed

Mattson, Eric C; Unger, Miriam; Clède, Sylvain; Lambert, François; Policar, Clotilde; Imtiaz, Asher; D'Souza, Roshan; Hirschmugl, Carol J

2013-10-07

Advancements in widefield infrared spectromicroscopy have recently been demonstrated following the commissioning of IRENI (InfraRed ENvironmental Imaging), a Fourier Transform infrared (FTIR) chemical imaging beamline at the Synchrotron Radiation Center. The present study demonstrates the effects of magnification, spatial oversampling, spectral pre-processing and deconvolution, focusing on the intracellular detection and distribution of an exogenous metal tris-carbonyl derivative 1 in a single MDA-MB-231 breast cancer cell. We demonstrate here that spatial oversampling for synchrotron-based infrared imaging is critical to obtain accurate diffraction-limited images at all wavelengths simultaneously. Resolution criteria and results from raw and deconvoluted images for two Schwarzschild objectives (36×, NA 0.5 and 74×, NA 0.65) are compared to each other and to prior reports for raster-scanned, confocal microscopes. The resolution of the imaging data can be improved by deconvolving the instrumental broadening that is determined with the measured PSFs, which is implemented with GPU programming architecture for fast hyperspectral processing. High definition, rapidly acquired, FTIR chemical images of respective spectral signatures of the cell 1 and shows that 1 is localized next to the phosphate- and Amide-rich regions, in agreement with previous infrared and luminescence studies. The infrared image contrast, localization and definition are improved after applying proven spectral pre-processing (principal component analysis based noise reduction and RMie scattering correction algorithms) to individual pixel spectra in the hyperspectral cube.

The Evolution of Inquiry Activities in the Akamai Observatory Short Course, 2004-2009

NASA Astrophysics Data System (ADS)

Rice, E. L.; McElwain, M.; Sonnett, S.; Rafelski, M.

2010-12-01

The Akamai Observatory Short Course (AOSC) is a five-day course of activities designed to prepare college students majoring in science, technology, engineering, and mathematics (STEM) fields for internships at observatories on the Big Island of Hawai'i. The design and implementation of inquiry-based activities in the AOSC have evolved considerably over the six years of the course. The content goals have always focused on the basic understanding of light and optics necessary to understand telescopes, but the scientific process goals gradually evolved to reflect the increasingly recognized importance of engineering design skills for successful observatory internships. In 2004 the inquiry-based activities were limited to one well-established Color, Light, and Spectra activity. In subsequent years more activities were customized and expanded upon to reflect the learners' diverse academic backgrounds, the developing goals of the short course, and feedback from internship hosts. The most recent inquiry, the Design and Build a Telescope activity, engaged students in designing and building a simple telescope, emphasizing science and engineering process skills in addition to science content. This activity was influenced by the Mission Design activity, added in 2006, that incorporated the application of inquiry-based learning to the engineering design process and allowed students to draw upon their diverse prior knowledge and experience. In this paper we describe the inquiry-based activities in the AOSC in the context of its year-to-year evolution, including the conceptual and pragmatic changes to the short course that influenced the evolution.

Continuous relaxation and retardation spectrum method for viscoelastic characterization of asphalt concrete

NASA Astrophysics Data System (ADS)

Bhattacharjee, Sudip; Swamy, Aravind Krishna; Daniel, Jo S.

2012-08-01

This paper presents a simple and practical approach to obtain the continuous relaxation and retardation spectra of asphalt concrete directly from the complex (dynamic) modulus test data. The spectra thus obtained are continuous functions of relaxation and retardation time. The major advantage of this method is that the continuous form is directly obtained from the master curves which are readily available from the standard characterization tests of linearly viscoelastic behavior of asphalt concrete. The continuous spectrum method offers efficient alternative to the numerical computation of discrete spectra and can be easily used for modeling viscoelastic behavior. In this research, asphalt concrete specimens have been tested for linearly viscoelastic characterization. The linearly viscoelastic test data have been used to develop storage modulus and storage compliance master curves. The continuous spectra are obtained from the fitted sigmoid function of the master curves via the inverse integral transform. The continuous spectra are shown to be the limiting case of the discrete distributions. The continuous spectra and the time-domain viscoelastic functions (relaxation modulus and creep compliance) computed from the spectra matched very well with the approximate solutions. It is observed that the shape of the spectra is dependent on the master curve parameters. The continuous spectra thus obtained can easily be implemented in material mix design process. Prony-series coefficients can be easily obtained from the continuous spectra and used in numerical analysis such as finite element analysis.

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.

Improving IUE High Dispersion Extraction

NASA Technical Reports Server (NTRS)

Lawton, Patricia J.; VanSteenberg, M. E.; Massa, D.

2007-01-01

We present a different method to extract high dispersion International Ultraviolet Explorer (IUE) spectra from the New Spectral Image Processing System (NEWSIPS) geometrically and photometrically corrected (SI HI) images of the echellogram. The new algorithm corrects many of the deficiencies that exist in the NEWSIPS high dispersion (SIHI) spectra . Specifically, it does a much better job of accounting for the overlap of the higher echelle orders, it eliminates a significant time dependency in the extracted spectra (which can be traced to the background model used in the NEWSIPS extractions), and it can extract spectra from echellogram images that are more highly distorted than the NEWSIPS extraction routines can handle. Together, these improvements yield a set of IUE high dispersion spectra whose scientific integrity is sign ificantly better than the NEWSIPS products. This work has been supported by NASA ADP grants.

Spectroscopic characterizations of a mixed surfactant mesophase and its application in materials synthesis

NASA Astrophysics Data System (ADS)

Liu, Limin

A viscous lyotropic crystalline mesophase containing bis (2-ethylhexyl) sodium sulfosuccinate (AOT), alpha-phosphatidylcholine (lecithin), with comparable volume fractions of isooctane and water was characterized by Fourier-transform 31P and 1H nuclear magnetic resonance (NMR) spectroscopy. Shear alignment on the reverse hexagonal mesophase was reflected through both 31P NMR and 1H NMR spectra. A complicated 31P spectrum was observed as a result of superposition of chemical shifts according to the distribution of crystalline domains prior to shear. The initially disordered samples with polydomain structures became macroscopically aligned after Couette shear and the alignment retained for a long period of time. 31P NMR chemical shift anisotropy characteristics were used to elucidate orientation of the hexagonal phase. Interestingly, 1H NMR of the water, methyl and methylene groups exhibited spectral changes upon shear alignment closely corresponding with that of 31P NMR spectra. A reverse hexagonal to lamellar phase transition was manifested as an expanding of the expressed 31P NMR chemical shift anisotropy and an apparent reversal of the powder pattern with increasing water content and/or temperature. Correspondingly, 1H NMR spectra also experienced a spectral pattern transition as the water content or temperature was increased. These observations complement the findings of mesophase alignment obtained using small angle neutron scattering (SANS) and imply that 31P and 1H NMR spectroscopy can be used as probes to define microstructure and monitor orientation changes in this binary surfactant system. This is especially beneficial if these mesophases are used as templates for materials synthesis. The mesophase retains its alignment for extended periods allowing materials synthesis to be decoupled from the application of shear. Highly aligned string-like silica nanostructures were obtained through templated synthesis in the columnar hexagonal structure of the viscous lyotropic crystalline mesophase. A two-step procedure was used to first shear-align the surfactant mesophase, and then conduct synthesis under quiescent conditions in the mesophase. Polystyrene was post-grafted to the silica surface without disturbing its nanostring morphology. The coupling of materials synthesis in surfactant mesophases with processing techniques (e.g. extrusion) may result in functional materials, such as new catalyst support and membrane nanoarchitectures.

THz spectra and corresponding vibrational modes of DNA base pair cocrystals and polynucleotides

NASA Astrophysics Data System (ADS)

Wang, Fang; Zhao, Dongbo; Dong, Hao; Jiang, Ling; Huang, Lin; Liu, Yunfei; Li, Shuhua

2018-07-01

The generalized energy-based fragmentation (GEBF) approach has been applied to study the THz spectra and vibrational modes of base pair cocrystals under periodic boundary conditions (denoted as PBC-GEBF). Results of vibrational mode reveal that hydrogen bonds play a pivotal role in the pairing process of base crystals, where most Nsbnd H and Csbnd H bonds stretch to some extent. We also found that hydrogen bonds of a self-made A:T cocrystal completely break in a transition from liquid to the solid state, while self-made C:G cocrystal is different and easier to form a cocrystal, as confirmed by X-ray diffraction (XRD) and terahertz (THz) spectra. Furthermore, we have studied DNA polynucleotides (in both A and B forms) found that the vibrational modes changed a lot during the process of their forming double strand. Despite the key role played by hydrogen bonds, the key contribution originates from collective motions of the main skeleton. A comparative study of the spectra of some stranded fragments suggests that different sequences or forms have similar spectra in THz band. They distinguish from each other mainly in the low-frequency regions, especially below 1 THz. This study would make great contributions to the molecular dynamics model based DNA long-chain structure simulation in the future study.

Mechanistic equivalent circuit modelling of a commercial polymer electrolyte membrane fuel cell

NASA Astrophysics Data System (ADS)

Giner-Sanz, J. J.; Ortega, E. M.; Pérez-Herranz, V.

2018-03-01

Electrochemical impedance spectroscopy (EIS) has been widely used in the fuel cell field since it allows deconvolving the different physic-chemical processes that affect the fuel cell performance. Typically, EIS spectra are modelled using electric equivalent circuits. In this work, EIS spectra of an individual cell of a commercial PEM fuel cell stack were obtained experimentally. The goal was to obtain a mechanistic electric equivalent circuit in order to model the experimental EIS spectra. A mechanistic electric equivalent circuit is a semiempirical modelling technique which is based on obtaining an equivalent circuit that does not only correctly fit the experimental spectra, but which elements have a mechanistic physical meaning. In order to obtain the aforementioned electric equivalent circuit, 12 different models with defined physical meanings were proposed. These equivalent circuits were fitted to the obtained EIS spectra. A 2 step selection process was performed. In the first step, a group of 4 circuits were preselected out of the initial list of 12, based on general fitting indicators as the determination coefficient and the fitted parameter uncertainty. In the second step, one of the 4 preselected circuits was selected on account of the consistency of the fitted parameter values with the physical meaning of each parameter.

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.

Condensing Raman spectrum for single-cell phenotype analysis.

PubMed

Sun, Shiwei; Wang, Xuetao; Gao, Xin; Ren, Lihui; Su, Xiaoquan; Bu, Dongbo; Ning, Kang

2015-01-01

In recent years, high throughput and non-invasive Raman spectrometry technique has matured as an effective approach to identification of individual cells by species, even in complex, mixed populations. Raman profiling is an appealing optical microscopic method to achieve this. To fully utilize Raman proling for single-cell analysis, an extensive understanding of Raman spectra is necessary to answer questions such as which filtering methodologies are effective for pre-processing of Raman spectra, what strains can be distinguished by Raman spectra, and what features serve best as Raman-based biomarkers for single-cells, etc. In this work, we have proposed an approach called rDisc to discretize the original Raman spectrum into only a few (usually less than 20) representative peaks (Raman shifts). The approach has advantages in removing noises, and condensing the original spectrum. In particular, effective signal processing procedures were designed to eliminate noise, utilising wavelet transform denoising, baseline correction, and signal normalization. In the discretizing process, representative peaks were selected to signicantly decrease the Raman data size. More importantly, the selected peaks are chosen as suitable to serve as key biological markers to differentiate species and other cellular features. Additionally, the classication performance of discretized spectra was found to be comparable to full spectrum having more than 1000 Raman shifts. Overall, the discretized spectrum needs about 5storage space of a full spectrum and the processing speed is considerably faster. This makes rDisc clearly superior to other methods for single-cell classication.

Enhancement of laser-induced breakdown spectroscopy (LIBS) Detection limit using a low-pressure and short-pulse laser-induced plasma process.

PubMed

Wang, Zhen Zhen; Deguchi, Yoshihiro; Kuwahara, Masakazu; Yan, Jun Jie; Liu, Ji Ping

2013-11-01

Laser-induced breakdown spectroscopy (LIBS) technology is an appealing technique compared with many other types of elemental analysis because of the fast response, high sensitivity, real-time, and noncontact features. One of the challenging targets of LIBS is the enhancement of the detection limit. In this study, the detection limit of gas-phase LIBS analysis has been improved by controlling the pressure and laser pulse width. In order to verify this method, low-pressure gas plasma was induced using nanosecond and picosecond lasers. The method was applied to the detection of Hg. The emission intensity ratio of the Hg atom to NO (IHg/INO) was analyzed to evaluate the LIBS detection limit because the NO emission (interference signal) was formed during the plasma generation and cooling process of N2 and O2 in the air. It was demonstrated that the enhancement of IHg/INO arose by decreasing the pressure to a few kilopascals, and the IHg/INO of the picosecond breakdown was always much higher than that of the nanosecond breakdown at low buffer gas pressure. Enhancement of IHg/INO increased more than 10 times at 700 Pa using picosecond laser with 35 ps pulse width. The detection limit was enhanced to 0.03 ppm (parts per million). We also saw that the spectra from the center and edge parts of plasma showed different features. Comparing the central spectra with the edge spectra, IHg/INO of the edge spectra was higher than that of the central spectra using the picosecond laser breakdown process.

Calculation of Rate Spectra from Noisy Time Series Data

PubMed Central

Voelz, Vincent A.; Pande, Vijay S.

2011-01-01

As the resolution of experiments to measure folding kinetics continues to improve, it has become imperative to avoid bias that may come with fitting data to a predetermined mechanistic model. Towards this end, we present a rate spectrum approach to analyze timescales present in kinetic data. Computing rate spectra of noisy time series data via numerical discrete inverse Laplace transform is an ill-conditioned inverse problem, so a regularization procedure must be used to perform the calculation. Here, we show the results of different regularization procedures applied to noisy multi-exponential and stretched exponential time series, as well as data from time-resolved folding kinetics experiments. In each case, the rate spectrum method recapitulates the relevant distribution of timescales present in the data, with different priors on the rate amplitudes naturally corresponding to common biases toward simple phenomenological models. These results suggest an attractive alternative to the “Occam’s razor” philosophy of simply choosing models with the fewest number of relaxation rates. PMID:22095854

Calculated organ doses for Mayak production association central hall using ICRP and MCNP.

PubMed

Choe, Dong-Ok; Shelkey, Brenda N; Wilde, Justin L; Walk, Heidi A; Slaughter, David M

2003-03-01

As part of an ongoing dose reconstruction project, equivalent organ dose rates from photons and neutrons were estimated using the energy spectra measured in the central hall above the graphite reactor core located in the Russian Mayak Production Association facility. Reconstruction of the work environment was necessary due to the lack of personal dosimeter data for neutrons in the time period prior to 1987. A typical worker scenario for the central hall was developed for the Monte Carlo Neutron Photon-4B (MCNP) code. The resultant equivalent dose rates for neutrons and photons were compared with the equivalent dose rates derived from calculations using the conversion coefficients in the International Commission on Radiological Protection Publications 51 and 74 in order to validate the model scenario for this Russian facility. The MCNP results were in good agreement with the results of the ICRP publications indicating the modeling scenario was consistent with actual work conditions given the spectra provided. The MCNP code will allow for additional orientations to accurately reflect source locations.

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

Bautista, Julian E.; Busca, Nicolas G.; Bailey, Stephen

We describe mock data-sets generated to simulate the high-redshift quasar sample in Data Release 11 (DR11) of the SDSS-III Baryon Oscillation Spectroscopic Survey (BOSS). The mock spectra contain Lyα forest correlations useful for studying the 3D correlation function including Baryon Acoustic Oscillations (BAO). They also include astrophysical effects such as quasar continuum diversity and high-density absorbers, instrumental effects such as noise and spectral resolution, as well as imperfections introduced by the SDSS pipeline treatment of the raw data. The Lyα forest BAO analysis of the BOSS collaboration, described in Delubac et al. 2014, has used these mock data-sets to developmore » and cross-check analysis procedures prior to performing the BAO analysis on real data, and for continued systematic cross checks. Tests presented here show that the simulations reproduce sufficiently well important characteristics of real spectra. These mock data-sets will be made available together with the data at the time of the Data Release 11.« less

Factors that affect molecular weight distribution of Suwannee river fulvic acid as determined by electrospray ionization/mass spectrometry

USGS Publications Warehouse

Rostad, Colleen E.; Leenheer, Jerry A.

2004-01-01

Effects of methylation, molar response, multiple charging, solvents, and positive and negative ionization on molecular weight distributions of aquatic fulvic acid were investigated by electrospray ionization/mass spectrometry. After preliminary analysis by positive and negative modes, samples and mixtures of standards were derivatized by methylation to minimize ionization sites and reanalyzed.Positive ionization was less effective and produced more complex spectra than negative ionization. Ionization in methanol/water produced greater response than in acetonitrile/water. Molar response varied widely for the selected free acid standards when analyzed individually and in a mixture, but after methylation this range decreased. After methylation, the number average molecular weight of the Suwannee River fulvic acid remained the same while the weight average molecular weight decreased. These differences are probably indicative of disaggregation of large aggregated ions during methylation. Since the weight average molecular weight decreased, it is likely that aggregate formation in the fulvic acid was present prior to derivatization, rather than multiple charging in the mass spectra.

Vapor Responsive One-Dimensional Photonic Crystals from Zeolite Nanoparticles and Metal Oxide Films for Optical Sensing

PubMed Central

Lazarova, Katerina; Awala, Hussein; Thomas, Sebastien; Vasileva, Marina; Mintova, Svetlana; Babeva, Tsvetanka

2014-01-01

The preparation of responsive multilayered structures with quarter-wave design based on layer-by-layer deposition of sol-gel derived Nb2O5 films and spin-coated MEL type zeolite is demonstrated. The refractive indices (n) and thicknesses (d) of the layers are determined using non-linear curve fitting of the measured reflectance spectra. Besides, the surface and cross-sectional features of the multilayered structures are characterized by scanning electron microscopy (SEM). The quasi-omnidirectional photonic band for the multilayered structures is predicted theoretically, and confirmed experimentally by reflectance measurements at oblique incidence with polarized light. The sensing properties of the multilayered structures toward acetone are studied by measuring transmittance spectra prior and after vapor exposure. Furthermore, the potential of the one-dimensional photonic crystals based on the multilayered structure consisting of Nb2O5 and MEL type zeolite as a chemical sensor with optical read-out is discussed. PMID:25010695

Diffuse reflectance spectra measured in vivo in human tissues during Photofrin-mediated pleural photodynamic therapy: updated results

NASA Astrophysics Data System (ADS)

Finlay, Jarod C.; Zhu, Timothy C.; Dimofte, Andreea; Friedberg, Joseph S.; Cengel, Keith A.; Hahn, Stephen M.

2009-02-01

We present the results of a series of spectroscopic measurements made in vivo in patients undergoing photodynamic therapy (PDT). The patients studied here were enrolled in Phase II clinical trials of Photofrin-mediated PDT for the treatment of non-small cell lung cancer and cancers with pleural effusion. Patients were given Photofrin at dose of 2 mg per kg body weight 24 hours prior to treatment. Each patient received surgical debulking of the tumor followed by intracavity PDT at 630nm to a dose of 60 J/cm2. Dose was monitored continuously using implanted isotropic fiber-based light detectors. We measured the diffuse reflectance spectra before and after PDT in various positions within the cavity, including tumor, diaphragm, pericardium, skin, and chest wall muscle in 10 patients. The measurements were acquired using a specially designed fiber optic-based probe consisting of one fluorescence excitation fiber, one white light delivery fiber, and 9 detection fibers spaced at distances from 0.36 to 7.8 mm from the source, all of which are imaged via a spectrograph onto a CCD, allowing measurement of radially-resolved diffuse reflectance and fluorescence spectra. The absorption spectra were analyzed using an analytical model of light propagation in diffuse media based on the P3 approximation to radiative transport, assuming a known basis set of absorbers including hemoglobin in its oxygenated and deoxygenated forms and Photofrin. We find significant variation in hemodynamics and sensitizer concentration among patients and within tissues in a single patient.

A SYSTEMATIC RETRIEVAL ANALYSIS OF SECONDARY ECLIPSE SPECTRA. I. A COMPARISON OF ATMOSPHERIC RETRIEVAL TECHNIQUES

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

Line, Michael R.; Wolf, Aaron S.; Zhang, Xi

Exoplanet atmosphere spectroscopy enables us to improve our understanding of exoplanets just as remote sensing in our own solar system has increased our understanding of the solar system bodies. The challenge is to quantitatively determine the range of temperatures and molecular abundances allowed by the data, which is often difficult given the low information content of most exoplanet spectra that commonly leads to degeneracies in the interpretation. A variety of spectral retrieval approaches have been applied to exoplanet spectra, but no previous investigations have sought to compare these approaches. We compare three different retrieval methods: optimal estimation, differential evolution Markovmore » chain Monte Carlo, and bootstrap Monte Carlo on a synthetic water-dominated hot Jupiter. We discuss expectations of uncertainties in abundances and temperatures given current and potential future observations. In general, we find that the three approaches agree for high spectral resolution, high signal-to-noise data expected to come from potential future spaceborne missions, but disagree for low-resolution, low signal-to-noise spectra representative of current observations. We also compare the results from a parameterized temperature profile versus a full classical Level-by-Level approach and discriminate in which situations each of these approaches is applicable. Furthermore, we discuss the implications of our models for the inferred C-to-O ratios of exoplanetary atmospheres. Specifically, we show that in the observational limit of a few photometric points, the retrieved C/O is biased toward values near solar and near one simply due to the assumption of uninformative priors.« less

Effect of hormonal variation on in vivo high wavenumber Raman spectra improves cervical precancer detection

NASA Astrophysics Data System (ADS)

Duraipandian, Shiyamala; Zheng, Wei; Ng, Joseph; Low, Jeffrey J. H.; Ilancheran, A.; Huang, Zhiwei

2012-03-01

Raman spectroscopy is a unique analytical probe for molecular vibration and is capable of providing specific spectroscopic fingerprints of molecular compositions and structures of biological tissues. The aim of this study is to improve the classification accuracy of cervical precancer by characterizing the variations in the normal high wavenumber (HW - 2800-3700cm-1) Raman spectra arising from the menopausal status of the cervix. A rapidacquisition near-infrared (NIR) Raman spectroscopic system was used for in vivo tissue Raman measurements at 785 nm excitation. Individual HW Raman spectrum was measured with a 5s exposure time from both normal and precancer tissue sites of 15 patients recruited. The acquired Raman spectra were stratified based on the menopausal status of the cervix before the data analysis. Significant differences were noticed in Raman intensities of prominent band at 2924 cm-1 (CH3 stretching of proteins) and the broad water Raman band (in the 3100-3700 cm-1 range) with a peak at 3390 cm-1 in normal and dysplasia cervical tissue sites. Multivariate diagnostic decision algorithm based on principal component analysis (PCA) and linear discriminant analysis (LDA) was utilized to successfully differentiate the normal and precancer cervical tissue sites. By considering the variations in the Raman spectra of normal cervix due to the hormonal or menopausal status of women, the diagnostic accuracy was improved from 71 to 91%. By incorporating these variations prior to tissue classification, we can significantly improve the accuracy of cervical precancer detection using HW Raman spectroscopy.

PRISM software—Processing and review interface for strong-motion data

USGS Publications Warehouse

Jones, Jeanne M.; Kalkan, Erol; Stephens, Christopher D.; Ng, Peter

2017-11-28

Rapidly available and accurate ground-motion acceleration time series (seismic recordings) and derived data products are essential to quickly providing scientific and engineering analysis and advice after an earthquake. To meet this need, the U.S. Geological Survey National Strong Motion Project has developed a software package called PRISM (Processing and Review Interface for Strong-Motion data). PRISM automatically processes strong-motion acceleration records, producing compatible acceleration, velocity, and displacement time series; acceleration, velocity, and displacement response spectra; Fourier amplitude spectra; and standard earthquake-intensity measures. PRISM is intended to be used by strong-motion seismic networks, as well as by earthquake engineers and seismologists.

Constrained energy minimization applied to apparent reflectance and single-scattering albedo spectra: a comparison

NASA Astrophysics Data System (ADS)

Resmini, Ronald G.; Graver, William R.; Kappus, Mary E.; Anderson, Mark E.

1996-11-01

Constrained energy minimization (CEM) has been applied to the mapping of the quantitative areal distribution of the mineral alunite in an approximately 1.8 km2 area of the Cuprite mining district, Nevada. CEM is a powerful technique for rapid quantitative mineral mapping which requires only the spectrum of the mineral to be mapped. A priori knowledge of background spectral signatures is not required. Our investigation applies CEM to calibrated radiance data converted to apparent reflectance (AR) and to single scattering albedo (SSA) spectra. The radiance data were acquired by the 210 channel, 0.4 micrometers to 2.5 micrometers airborne Hyperspectral Digital Imagery Collection Experiment sensor. CEM applied to AR spectra assumes linear mixing of the spectra of the materials exposed at the surface. This assumption is likely invalid as surface materials, which are often mixtures of particulates of different substances, are more properly modeled as intimate mixtures and thus spectral mixing analyses must take account of nonlinear effects. One technique for approximating nonlinear mixing requires the conversion of AR spectra to SSA spectra. The results of CEM applied to SSA spectra are compared to those of CEM applied to AR spectra. The occurrence of alunite is similar though not identical to mineral maps produced with both the SSA and AR spectra. Alunite is slightly more widespread based on processing with the SSA spectra. Further, fractional abundances derived from the SSA spectra are, in general, higher than those derived from AR spectra. Implications for the interpretation of quantitative mineral mapping with hyperspectral remote sensing data are discussed.

Monitoring technology

NASA Technical Reports Server (NTRS)

Stevenson, William A. (Inventor)

1989-01-01

A process for infrared spectroscopic monitoring of insitu compositional changes in a polymeric material comprises the steps of providing an elongated infrared radiation transmitting fiber that has a transmission portion and a sensor portion, embedding the sensor portion in the polymeric material to be monitored, subjecting the polymeric material to a processing sequence, applying a beam of infrared radiation to the fiber for transmission through the transmitting portion to the sensor portion for modification as a function of properties of the polymeric material, monitoring the modified infrared radiation spectra as the polymeric material is being subjected to the processing sequence to obtain kinetic data on changes in the polymeric material during the processing sequence, and adjusting the processing sequence as a function of the kinetic data provided by the modified infrared radiation spectra information.

Monitoring technology

NASA Technical Reports Server (NTRS)

Stevenson, William A. (Inventor)

1992-01-01

A process for infrared spectroscopic monitoring of insitu compositional changes in a polymeric material comprises the steps of providing an elongated infrared radiation transmitting fiber that has a transmission portion and a sensor portion, embedding the sensor portion in the polymeric material to be monitored, subjecting the polymeric material to a processing sequence, applying a beam of infrared radiation to the fiber for transmission through the transmitting portion to the sensor portion for modification as a function of properties of the polymeric material, monitoring the modified infrared radiation spectra as the polymeric material is being subjected to the processing sequence to obtain kinetic data on changes in the polymeric material during the processing sequence, and adjusting the processing sequence as a function of the kinetic data provided by the modified infrared radiation spectra information.

Generalized species sampling priors with latent Beta reinforcements

PubMed Central

Airoldi, Edoardo M.; Costa, Thiago; Bassetti, Federico; Leisen, Fabrizio; Guindani, Michele

2014-01-01

Many popular Bayesian nonparametric priors can be characterized in terms of exchangeable species sampling sequences. However, in some applications, exchangeability may not be appropriate. We introduce a novel and probabilistically coherent family of non-exchangeable species sampling sequences characterized by a tractable predictive probability function with weights driven by a sequence of independent Beta random variables. We compare their theoretical clustering properties with those of the Dirichlet Process and the two parameters Poisson-Dirichlet process. The proposed construction provides a complete characterization of the joint process, differently from existing work. We then propose the use of such process as prior distribution in a hierarchical Bayes modeling framework, and we describe a Markov Chain Monte Carlo sampler for posterior inference. We evaluate the performance of the prior and the robustness of the resulting inference in a simulation study, providing a comparison with popular Dirichlet Processes mixtures and Hidden Markov Models. Finally, we develop an application to the detection of chromosomal aberrations in breast cancer by leveraging array CGH data. PMID:25870462

SiSeRHMap v1.0: a simulator for mapped seismic response using a hybrid model

NASA Astrophysics Data System (ADS)

Grelle, Gerardo; Bonito, Laura; Lampasi, Alessandro; Revellino, Paola; Guerriero, Luigi; Sappa, Giuseppe; Guadagno, Francesco Maria

2016-04-01

The SiSeRHMap (simulator for mapped seismic response using a hybrid model) is a computerized methodology capable of elaborating prediction maps of seismic response in terms of acceleration spectra. It was realized on the basis of a hybrid model which combines different approaches and models in a new and non-conventional way. These approaches and models are organized in a code architecture composed of five interdependent modules. A GIS (geographic information system) cubic model (GCM), which is a layered computational structure based on the concept of lithodynamic units and zones, aims at reproducing a parameterized layered subsoil model. A meta-modelling process confers a hybrid nature to the methodology. In this process, the one-dimensional (1-D) linear equivalent analysis produces acceleration response spectra for a specified number of site profiles using one or more input motions. The shear wave velocity-thickness profiles, defined as trainers, are randomly selected in each zone. Subsequently, a numerical adaptive simulation model (Emul-spectra) is optimized on the above trainer acceleration response spectra by means of a dedicated evolutionary algorithm (EA) and the Levenberg-Marquardt algorithm (LMA) as the final optimizer. In the final step, the GCM maps executor module produces a serial map set of a stratigraphic seismic response at different periods, grid solving the calibrated Emul-spectra model. In addition, the spectra topographic amplification is also computed by means of a 3-D validated numerical prediction model. This model is built to match the results of the numerical simulations related to isolate reliefs using GIS morphometric data. In this way, different sets of seismic response maps are developed on which maps of design acceleration response spectra are also defined by means of an enveloping technique.

Dynamic surface-enhanced Raman spectroscopy and Chemometric methods for fast detection and intelligent identification of methamphetamine and 3, 4-Methylenedioxy methamphetamine in human urine

NASA Astrophysics Data System (ADS)

Weng, Shizhuang; Dong, Ronglu; Zhu, Zede; Zhang, Dongyan; Zhao, Jinling; Huang, Linsheng; Liang, Dong

2018-01-01

Conventional Surface-Enhanced Raman Spectroscopy (SERS) for fast detection of drugs in urine on the portable Raman spectrometer remains challenges because of low sensitivity and unreliable Raman signal, and spectra process with manual intervention. Here, we develop a novel detection method of drugs in urine using chemometric methods and dynamic SERS (D-SERS) with mPEG-SH coated gold nanorods (GNRs). D-SERS combined with the uniform GNRs can obtain giant enhancement, and the signal is also of high reproducibility. On the basis of the above advantages, we obtained the spectra of urine, urine with methamphetamine (MAMP), urine with 3, 4-Methylenedioxy Methamphetamine (MDMA) using D-SERS. Simultaneously, some chemometric methods were introduced for the intelligent and automatic analysis of spectra. Firstly, the spectra at the critical state were selected through using K-means. Then, the spectra were proposed by random forest (RF) with feature selection and principal component analysis (PCA) to develop the recognition model. And the identification accuracy of model were 100%, 98.7% and 96.7%, respectively. To validate the effect in practical issue further, the drug abusers'urine samples with 0.4, 3, 30 ppm MAMP were detected using D-SERS and identified by the classification model. The high recognition accuracy of > 92.0% can meet the demand of practical application. Additionally, the parameter optimization of RF classification model was simple. Compared with the general laboratory method, the detection process of urine's spectra using D-SERS only need 2 mins and 2 μL samples volume, and the identification of spectra based on chemometric methods can be finish in seconds. It is verified that the proposed approach can provide the accurate, convenient and rapid detection of drugs in urine.

Single particle size and fluorescence spectra from emissions of burning materials in a tube furnace to simulate burn pits

NASA Astrophysics Data System (ADS)

Pan, Yong-Le; Houck, Joshua D. T.; Clark, Pamela A.; Pinnick, Ronald G.

2013-08-01

A single-particle fluorescence spectrometer (SPFS) and an aerodynamic particle sizer were used to measure the fluorescence spectra and particle size distribution from the particulate emissions of 12 different burning materials in a tube furnace to simulate open-air burning of garbage. Although the particulate emissions are likely dominated by particles <1 μm diameter, only the spectra of supermicron particles were measured here. The overall fluorescence spectral profiles exhibit either one or two broad bands peaked around 300-450 nm within the 280-650 nm spectral range, when the particles are illuminated with a 263-nm laser. Different burning materials have different profiles, some of them (cigarette, hair, uniform, paper, and plastics) show small changes during the burning process, and while others (beef, bread, carrot, Styrofoam, and wood) show big variations, which initially exhibit a single UV peak (around 310-340 nm) and a long shoulder in visible, and then gradually evolve into a bimodal spectrum with another visible peak (around 430-450 nm) having increasing intensity during the burning process. These spectral profiles could mainly derive from polycyclic aromatic hydrocarbons with the combinations of tyrosine-like, tryptophan-like, and other humic-like substances. About 68 % of these single-particle fluorescence spectra can be grouped into 10 clustered spectral templates that are derived from the spectra of millions of atmospheric aerosol particles observed in three locations; while the others, particularly these bimodal spectra, do not fall into any of the 10 templates. Therefore, the spectra from particulate emissions of burning materials can be easily discriminated from that of common atmospheric aerosol particles. The SFFS technology could be a good tool for monitoring burning pit emissions and possibly for distinguishing them from atmospheric aerosol particles.

Location specific solidification microstructure control in electron beam melting of Ti-6Al-4V

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

Narra, Sneha P.; Cunningham, Ross; Beuth, Jack

Relationships between prior beta grain size in solidified Ti-6Al-4V and melting process parameters in the Electron Beam Melting (EBM) process are investigated. Samples are built by varying a machine-dependent proprietary speed function to cover the process space. Optical microscopy is used to measure prior beta grain widths and assess the number of prior beta grains present in a melt pool in the raster region of the build. Despite the complicated evolution of beta grain sizes, the beta grain width scales with melt pool width. The resulting understanding of the relationship between primary machine variables and prior beta grain widths ismore » a key step toward enabling the location specific control of as-built microstructure in the EBM process. Control of grain width in separate specimens and within a single specimen is demonstrated.« less

Using Separable Nonnegative Matrix Factorization Techniques for the Analysis of Time-Resolved Raman Spectra

NASA Astrophysics Data System (ADS)

Luce, R.; Hildebrandt, P.; Kuhlmann, U.; Liesen, J.

2016-09-01

The key challenge of time-resolved Raman spectroscopy is the identification of the constituent species and the analysis of the kinetics of the underlying reaction network. In this work we present an integral approach that allows for determining both the component spectra and the rate constants simultaneously from a series of vibrational spectra. It is based on an algorithm for non-negative matrix factorization which is applied to the experimental data set following a few pre-processing steps. As a prerequisite for physically unambiguous solutions, each component spectrum must include one vibrational band that does not significantly interfere with vibrational bands of other species. The approach is applied to synthetic "experimental" spectra derived from model systems comprising a set of species with component spectra differing with respect to their degree of spectral interferences and signal-to-noise ratios. In each case, the species involved are connected via monomolecular reaction pathways. The potential and limitations of the approach for recovering the respective rate constants and component spectra are discussed.

Iterative fitting method for the evaluation and quantification of PAES spectra

NASA Astrophysics Data System (ADS)

Zimnik, Samantha; Hackenberg, Mathias; Hugenschmidt, Christoph

2017-01-01

The elemental composition of surfaces is of great importance for the understanding of many surface processes such as catalysis. For a reliable analysis and a comparison of results, the quantification of the measured data is indispensable. Positron annihilation induced Auger Electron Spectroscopy (PAES) is a spectroscopic technique that measures the elemental composition with outstanding surface sensitivity, but up to now, no standardized evaluation procedure for PAES spectra is available. In this paper we present a new approach for the evaluation of PAES spectra of compounds, using the spectra obtained for the pure elements as reference. The measured spectrum is then fitted by a linear combination of the reference spectra by varying their intensities. The comparison of the results of the fitting routine with a calculation of the full parameter range shows an excellent agreement. We present the results of the new analysis method to evaluate the PAES spectra of sub-monolayers of Ni on a Pd substrate.

Identification and classification of cathinone unknowns by statistical analysis processing of direct analysis in real time-high resolution mass spectrometry-derived "neutral loss" spectra.

PubMed

Fowble, Kristen L; Shepard, Jason R E; Musah, Rabi A

2018-03-01

An approach to the rapid determination of the structures of novel synthetic cathinone designer drugs, also known as bath salts, is reported. While cathinones fragment so extensively by electron impact mass spectrometry that their mass spectra often cannot be used to identify the structure, collision-induced dissociation (CID) direct analysis in real time-high resolution mass spectrometry (DART-HRMS) experiments furnished spectra that provided diagnostic fragmentation patterns for the analyzed cathinones. From this data, neutral loss spectra, which reflect the presence of specific chemical moieties, could be acquired. These spectra showed striking similarities between cathinones sharing structural features such as pyrrolidine rings and methylenedioxy moieties. Principle component analysis (PCA) of the neutral loss spectra of nine synthetic cathinones of various types including ethcathinones, those containing a methylenedioxy moiety appended to the benzene ring, and pyrrolidine-containing structures, illustrated that cathinones falling within the same class clustered together and could be distinguished from those of other classes. Furthermore, hierarchical clustering analysis of the neutral loss data of a model set derived from 44 synthetic cathinones, furnished a dendrogram in which structurally similar cathinones clustered together. The ability of this model system to facilitate structure determination was tested using 4-fluoroethcathinone, 3,4-methylenedioxy-α-pyrrolidinohexanophenone (MDPHP), and ethylone, which fall into the ethcathinone, pyrrolidine-containing, and methylenedioxy-containing subclasses respectively. The results showed that their neutral loss spectra correctly fell within the ethcathinone, pyrrolidine-containing and methylenedioxy-containing cathinone clades of the dendrogram, and that the neutral loss information could be used to infer the structures of these compounds. The analysis and data processing steps are rapid and samples can be analyzed in their native form without any sample processing steps. The robustness of the dendrogram dataset can be readily increased by continued addition of newly discovered structures. The approach can be broadly applied to structure determination of unknowns, and would be particularly useful for analyses where sample amounts are limited. Copyright © 2017 Elsevier B.V. All rights reserved.

Experimental assessment of the purity of α-cellulose produced by variations of the Brendel method: Implications for stable isotope (δ13C, δ18O) dendroclimatology

NASA Astrophysics Data System (ADS)

Brookman, Tom; Whittaker, Thomas

2012-09-01

Stable isotope dendroclimatology using α-cellulose has unique potential to deliver multimillennial-scale, sub-annually resolved, terrestrial climate records. However, lengthy processing and analytical methods often preclude such reconstructions. Variants of the Brendel extraction method have reduced these limitations, providing fast, easy methods of isolating α-cellulose in some species. Here, we investigate application of Standard Brendel (SBrendel) variants to resinous soft-woods by treating samples of kauri (Agathis australis), ponderosa pine (Pinus ponderosa) and huon pine (Lagarastrobus franklinii), varying reaction vessel, temperature, boiling time and reagent volume. Numerous samples were visibly `under-processed' and Fourier Transform infrared spectroscopic (FTIR) investigation showed absorption peaks at 1520 cm-1 and ˜1600 cm-1 in those fibers suggesting residual lignin and retained resin respectively. Replicate analyses of all samples processed at high temperature yielded consistent δ13C and δ18O despite color and spectral variations. Spectra and isotopic data revealed that α-cellulose δ13C can be altered during processing, most likely due to chemical contamination from insufficient acetone removal, but is not systematically affected by methodological variation. Reagent amount, temperature and extraction time all influence δ18O, however, and our results demonstrate that different species may require different processing methods. FTIR prior to isotopic analysis is a fast and cost effective way to determine α-cellulose extract purity. Furthermore, a systematic isotopic test such as we present here can also determine sensitivity of isotopic values to methodological variables. Without these tests, isotopic variability introduced by the method could obscure or `create' climatic signals within a data set.

Theta oscillations are sensitive to both early and late conflict processing stages: effects of alcohol intoxication.

PubMed

Kovacevic, Sanja; Azma, Sheeva; Irimia, Andrei; Sherfey, Jason; Halgren, Eric; Marinkovic, Ksenija

2012-01-01

Prior neuroimaging evidence indicates that decision conflict activates medial and lateral prefrontal and parietal cortices. Theoretical accounts of cognitive control highlight anterior cingulate cortex (ACC) as a central node in this network. However, a better understanding of the relative primacy and functional contributions of these areas to decision conflict requires insight into the neural dynamics of successive processing stages including conflict detection, response selection and execution. Moderate alcohol intoxication impairs cognitive control as it interferes with the ability to inhibit dominant, prepotent responses when they are no longer correct. To examine the effects of moderate intoxication on successive processing stages during cognitive control, spatio-temporal changes in total event-related theta power were measured during Stroop-induced conflict. Healthy social drinkers served as their own controls by participating in both alcohol (0.6 g/kg ethanol for men, 0.55 g/kg women) and placebo conditions in a counterbalanced design. Anatomically-constrained magnetoencephalography (aMEG) approach was applied to complex power spectra for theta (4-7 Hz) frequencies. The principal generator of event-related theta power to conflict was estimated to ACC, with contributions from fronto-parietal areas. The ACC was uniquely sensitive to conflict during both early conflict detection, and later response selection and execution stages. Alcohol attenuated theta power to conflict across successive processing stages, suggesting that alcohol-induced deficits in cognitive control may result from theta suppression in the executive network. Slower RTs were associated with attenuated theta power estimated to ACC, indicating that alcohol impairs motor preparation and execution subserved by the ACC. In addition to their relevance for the currently prevailing accounts of cognitive control, our results suggest that alcohol-induced impairment of top-down strategic processing underlies poor self-control and inability to refrain from drinking.

78 FR 35658 - Spectra Energy Corp., Application for a New or Amended Presidential Permit

Federal Register 2010, 2011, 2012, 2013, 2014

2013-06-13

... transactions. Spectra Energy owns and operates a large diversified portfolio of natural gas-related energy assets in the areas of gathering and processing, transmission, and distribution. Its natural gas pipeline..., to Caster, Wyoming and includes five pump stations. The Express Pipeline has been in operation since...

Ion-exchange synthesis and magneto-optical spectra of colored magnetic thin films composed of metal(II) hexacyanochromate(III).

PubMed

Tozawa, Masanori; Ohkoshi, Shin-ichi; Kojima, Norimichi; Hashimoto, Kazuhito

2003-05-21

Magnetic thin films composed of hexacyanochromate-based magnets, MII1.5[CrIII(CN)6].ZH2O (M = Co, Ni, Cu), were prepared on a transparent Nafion membrane by an ion-exchange process and their Faraday spectra were observed in the visible region.

Electrically detected magnetic resonance of carbon dangling bonds at the Si-face 4H-SiC/SiO2 interface

NASA Astrophysics Data System (ADS)

Gruber, G.; Cottom, J.; Meszaros, R.; Koch, M.; Pobegen, G.; Aichinger, T.; Peters, D.; Hadley, P.

2018-04-01

SiC based metal-oxide-semiconductor field-effect transistors (MOSFETs) have gained a significant importance in power electronics applications. However, electrically active defects at the SiC/SiO2 interface degrade the ideal behavior of the devices. The relevant microscopic defects can be identified by electron paramagnetic resonance (EPR) or electrically detected magnetic resonance (EDMR). This helps to decide which changes to the fabrication process will likely lead to further increases of device performance and reliability. EDMR measurements have shown very similar dominant hyperfine (HF) spectra in differently processed MOSFETs although some discrepancies were observed in the measured g-factors. Here, the HF spectra measured of different SiC MOSFETs are compared, and it is argued that the same dominant defect is present in all devices. A comparison of the data with simulated spectra of the C dangling bond (PbC) center and the silicon vacancy (VSi) demonstrates that the PbC center is a more suitable candidate to explain the observed HF spectra.

Quantum Dots' Photo-luminescence Line Shape Modeling

NASA Astrophysics Data System (ADS)

Hua, Muchuan; Decca, Ricardo

Two usual phenomena observed in quantum dots (QDs) photo-luminescence (PL) spectra are line broadening and energy shift between absorption and emission peaks. They have been attributed to electron-phonon coupling and surface trapping during the PL process. Although many qualitative work describing these phenomena has been carried out, quantitative results are far less common. In this work, a semi-empirical model is introduced to simulate steady state QDs' PL processes at room temperature. It was assumed that the vast majority of radiative recombination happens from surface trapped states. Consequently, the PL line shape should be highly modulated by transition rates between states in the conduction band and between them and surface trapping states. CdSe/ZnS (core/shell) colloidal QD samples with different sizes were used to examine the model. The model was able to successfully reproduce the PL spectra of these samples even when the excitation happens within the emission spectra, giving raise to up-conversion events. This model might help understand and make more precise predictions of QDs' PL spectra and could also aid on the design of QDs' optical devices.

A spectroscopic approach to monitor the cut processing in pulsed laser osteotomy.

PubMed

Henn, Konrad; Gubaidullin, Gail G; Bongartz, Jens; Wahrburg, Jürgen; Roth, Hubert; Kunkel, Martin

2013-01-01

During laser osteotomy surgery, plasma arises at the place of ablation. It was the aim of this study to explore whether a spectroscopic analysis of this plasma would allow identification of the type of tissue that was affected by the laser. In an experimental setup (Rofin SCx10, CO(2) Slab Laser, wavelength 10.6 μm, pulse duration 80 μs, pulse repetition rate 200 Hz, max. output in cw-mode 100 W), the plasma spectra evoked by a pulsed laser, cutting 1-day postmortem pig and cow bones, were recorded. Spectra were compared to the reference spectrum of bone via correlation analysis. Our measurements show a clear differentiation between the plasma spectra when cutting either a bone or a soft tissue. The spectral changes could be detected from one to the next spectrum within 200 ms. Continuous surveillance of plasma spectra allows us to differentiate whether bone or soft tissue is hit by the last laser pulse. With this information, it may be possible to stop the laser when cutting undesired soft tissue and to design an automatic control of the ablation process.

Raman and Brillouin scattering studies of bulk 2H-WSe2

NASA Astrophysics Data System (ADS)

Akintola, K.; Andrews, G. T.; Curnoe, S. H.; Koehler, M. R.; Keppens, V.

2015-10-01

Raman and Brillouin spectroscopy were used to probe optic and acoustic phonons in bulk 2H-WSe2. Raman spectra collected under different polarization conditions allowed assignment of spectral peaks to various first- and second-order processes. In contrast to some previous studies, a Raman peak at  ˜259 cm-1was found not to be due to the A1g mode but to a second-order process involving phonons at either the M or K point of the Brillouin zone. Resonance effects due to excitons were also observed in the Raman spectra. Brillouin spectra of 2H-WSe2 contain a single peak doublet arising from a Rayleigh surface mode propagating with a velocity of 1340+/- 20 m s-1. This value is comparable to that estimated from Density Functional Theory calculations and also to those for the transition metal diselenides 2H-TaSe2 and 2H-NbSe2. Unlike these two materials, however, peaks arising from scattering via the elasto-optic mechanism were not observed in Brillouin spectra of WSe2 despite its lower opacity.

Fuchs-Kliewer phonons of H-covered and clean GaN(1 1 bar 00)

NASA Astrophysics Data System (ADS)

Rink, M.; Himmerlich, M.; Krischok, S.; Kröger, J.

2018-01-01

Inelastic electron scattering is used to study surface phonon polaritons on H-covered and clean GaN(1 1 bar 00) surfaces. The Fuchs-Kliewer phonon of GaN(1 1 bar 00) -H gives rise to characteristic signatures of its single and multiple excitation in specular electron energy loss spectra. The loss intensities for multi-phonon scattering processes decrease according to a Poisson distribution. Vibrational spectra of this surface are invariant on the time scale of days reflecting its chemical passivation by the H layer. In contrast, vibrational spectra of pristine GaN(1 1 bar 00) are subject to a pronounced temporal evolution where spectroscopic weight is gradually shifted towards the multiple excitation of the Fuchs-Kliewer phonon. As a consequence, the monotonous decrease of the cross section for multiple quantum excitation as observed for the H-covered surface is not applicable. This remarkable effect is particularly strong in spectra acquired at low primary energies of incident electrons, which hints at processes occurring in the very surface region. Scenarios that may contribute to these observations are discussed.

Infrared and Raman spectra of triacetoxyvinylsilane, aqueous sol-gel and xerogel

NASA Astrophysics Data System (ADS)

Li, Ying-Sing; Ba, Abdul; Mahmood, Maleeha S.

2009-04-01

Triacetoxyvinylsilane (TAVS) has been used as a precursor to prepare sol-gel under aqueous conditions. The sol-gel product has been applied for the surface treatment of aluminum. Infrared and Raman spectra have been collected for TAVS and for TAVS sol-gel, xerogel and sol-gel-coated aluminum. Vibrational analyses have been suggested for the recorded spectra based essentially on the group frequencies and the spectral variation with the change of the sol-gel product states and the vibrational assignments of similar molecules. From the recorded infrared and Raman spectra of the sol-gel and xerogel, it is found that the sol-gel produced in the process with TAVS is essentially the same as that prepared from vinyltriethoxysilane. Thermo-gravimetric analysis (TGA) of TAVS xerogel has been conducted, and an explanation has been given in coordination with the results obtained from IR spectroscopic study of the xerogels cured at different temperatures. The study has demonstrated the thermal effect on the condensation of the sol-gel process and on the vinyl decomposition of TAVS xerogel.

Solvothermal synthesis of well-dispersed MF2 (M = Ca,Sr,Ba) nanocrystals and their optical properties

NASA Astrophysics Data System (ADS)

Zhang, Xiaoming; Quan, Zewei; Yang, Jun; Yang, Piaoping; Lian, Hongzhou; Lin, Jun

2008-02-01

MF2 (M = Ca,Sr,Ba) nanocrystals (NCs) were synthesized via a solvothermal process in the presence of oleic acid and characterized by x-ray diffraction (XRD), transmission electron microscopy (TEM), Fourier transform infrared (FT-IR) spectra, UV/vis absorption spectra, photoluminescence (PL) excitation and emission spectra, and lifetimes, respectively. In the synthetic process, oleic acid as a surfactant played a crucial role in confining the growth and solubility of the MF2 NCs. The as-prepared CaF2, SrF2 and BaF2 NCs present morphologies of truncated octahedron, cube and sheet in a narrow distribution, respectively. Possible growth mechanisms were proposed to explain these results. The as-prepared NCs are highly crystalline and can be well dispersed in cyclohexane to form stable and clear colloidal solutions, which demonstrate strong emission bands centred at 400 nm in photoluminescence (PL) spectra compared with the cyclohexane solvent. The PL properties of the colloidal solutions of the as-prepared NCs can be ascribed to the trap states of surface defects.

Empirical test of an illite/muscovite 40Ar/39Ar thermochronometer

NASA Astrophysics Data System (ADS)

Verdel, C.; van der Pluijm, B. A.; Niemi, N. A.; Hall, C. M.

2010-12-01

Minerals which both preserve age information and indicate metamorphic conditions are particularly useful in thermochronology. Variations in sub-greenschist facies metamorphism have traditionally been quantified in terms of the illite to muscovite transition, a transformation which involves the growth of crystallites of increasing thickness at higher metamorphic temperatures. Thickness variations may influence Ar retention within these K-rich minerals, both in nature and during neutron irradiation. Along a transect in the southwestern US from the Grand Canyon to Death Valley, metamorphic conditions of a stratigraphic interval (the Middle Cambrian Bright Angel Shale and laterally equivalent Carrara Fm.) range from zeolite facies in the east to greenschist facies in the west, as determined by estimating illite crystallite thickness with X-ray diffraction. 40Ar/39Ar step-heating experiments were conducted on illite/muscovite-rich, micron to submicron grain sizes of these shales that were encapsulated in quartz tubes prior to irradiation. The proportion of 39Ar expelled during irradiation decreases in these samples as both crystallite thickness and grain size increases. Spectra from the least metamorphosed samples (diagenetic zone) are staircase-shaped and reach maximum ages that appear to reflect the age of detrital muscovite. Spectra from the highest grade samples (epizone) display partial plateaus and yield much younger maximum ages. Based on these findings we conclude that Ar can escape from illite via two processes: loss from low retention sites on crystallite edges and c-axis perpendicular volume diffusion. Based on our empirical data, the closure temperature of illite appears to lie at or near the anchizone-epizone bounday, or roughly 200-300 °C. Illite/muscovite thickness and 40Ar/39Ar data may therefore be useful for studies of detrital muscovite geochronology in very low grade shales and as a thermochronometer for higher grade pelites.

Identification of degradation products in loxoprofen sodium adhesive tapes by liquid chromatography-mass spectrometry and dynamic pressurized liquid extraction-solid-phase extraction coupled to liquid chromatography-nuclear magnetic resonance spectroscopy.

PubMed

Murakami, Tomonori; Kawasaki, Takao; Takemura, Akira; Fukutsu, Naoto; Kishi, Naoyuki; Kusu, Fumiyo

2008-10-24

Rapid and unambiguous identification of three degradation products (DP-1, DP-2 and DP-3) found in heat-stressed loxoprofen sodium adhesive tapes (Loxonin tapes) was achieved by LC-MS and dynamic pressurized liquid extraction (PLE)-solid-phase extraction (SPE) coupled to LC-NMR without complicated isolation or purification processes. The molecular formulae of the degradation products were determined by accurate mass measurements and product ion analyses and on-line hydrogen/deuterium (H/D) exchange experiments provided information about changes in the degradation of loxoprofen. To compensate for the low sensitivity of NMR, on-line dynamic PLE-SPE was employed and higher concentrations of degradation products trapped on the SPE column were afforded in a shorter time than they would be in such time-consuming sample preparations as pre-concentration after extraction. The loop-storage procedure was used in the LC-NMR analysis to allow the acquisition of the (1)H spectra of the three degradation products in one chromatographic run without affecting the peak separation and to avoid the carry-over of previously eluted DP-1 of high concentration by washing the NMR detection cell prior to the measurement of the DP-2 spectrum. Based on the resulting (1)H NMR spectra in combination with the MS results, DP-1 was successfully identified as an oxidation product having an oxodicarboxylic acid structure formed by the cleavage of the cyclopentanone ring of loxoprofen, DP-2 as a cyclopentanone ring-hydroxylated loxoprofen and DP-3 as a loxoprofen l-menthol ester.

Development of a versatile XRF scanner for the elemental imaging of paintworks

NASA Astrophysics Data System (ADS)

Ravaud, E.; Pichon, L.; Laval, E.; Gonzalez, V.; Eveno, M.; Calligaro, T.

2016-01-01

Scanning XRF is a powerful elemental imaging technique introduced at the synchrotron that has recently been transposed to laboratory. The growing interest in this technique stems from its ability to collect images reflecting pigment distribution within large areas on artworks by means of their elemental signature. In that sense, scanning XRF appears highly complementary to standard imaging techniques (Visible, UV, IR photography and X-ray radiography). The versatile XRF scanner presented here has been designed and built at the C2RMF in response to specific constraints: transportability, cost-effectiveness and ability to scan large areas within a single working day. The instrument is based on a standard X-ray generator with sub-millimetre collimated beam and a SDD-based spectrometer to collected X-ray spectra. The instrument head is scanned in front of the painting by means of motorised movements to cover an area up to 300 × 300 mm2 with a resolution of 0.5 mm (600 × 600 pixels). The 15-kg head is mounted on a stable photo stand for rapid positioning on paintworks and maintains a free side-access for safety; it can also be attached to a lighter tripod for field measurements. Alignment is achieved with a laser pointer and a micro-camera. With a scanning speed of 5 mm/s and 0.1 s/point, elemental maps are collected in 10 h, i.e. a working day. The X-ray spectra of all pixels are rapidly processed using an open source program to derive elemental maps. To illustrate the capabilities of this instrument, this contribution presents the results obtained on the Belle Ferronnière painted by Leonardo da Vinci (1452-1519) and conserved in the Musée du Louvre, prior to its restoration at the C2RMF.

Mars south polar spring and summer behavior observed by TES: seasonal cap evolution controlled by frost grain size

USGS Publications Warehouse

Kieffer, Hugh H.; Titus, Timothy N.; Mullins, Kevin F.; Christensen, Philip R.

2000-01-01

Thermal Emission Spectrometer (TES) observations of the recession phase of Mars' south polar cap are used to quantitatively map this recession in both thermal and visual appearance. Geographically nonuniform behavior interior to the cap is characterized by defining several small regions which exemplify the range of behavior. For most of the cap, while temperatures remain near the CO2 frost point, albedos slowly increase with the seasonal rise of the Sun, then drop rapidly as frost patches disappear over a period of ∼20 days. A “Cryptic” region remains dark and mottled throughout its cold period. TES observations are compared with first-order theoretical spectra of solid CO2 frost with admixtures of dust and H2O. The TES spectra indicate that the Cryptic region has much larger grained solid CO2 than the rest of the cap and that the solid CO2 here may be in the form of a slab. The Mountains of Mitchel remain cold and bright well after other areas at comparable latitude, apparently as a result of unusually small size of the CO2 frost grains; we found little evidence for a significant presence of H2O. Although CO2 grain size may be the major difference between these regions, incorporated dust is also required to match the observations; a self-cleaning process carries away the smaller dust grains. Comparisons with Viking observations indicate little difference in the seasonal cycle 12 Martian years later. The observed radiation balance indicates CO2 sublimation budgets of up to 1250 kg m−2. Regional atmospheric dust is common; localized dust clouds are seen near the edge of the cap prior to the onset of a regional dust storm and interior to the cap during the storm.

Formulation, General Features and Global Calibration of a Bioenergetically-Constrained Fishery Model

PubMed Central

Bianchi, Daniele; Galbraith, Eric D.

2017-01-01

Human exploitation of marine resources is profoundly altering marine ecosystems, while climate change is expected to further impact commercially-harvested fish and other species. Although the global fishery is a highly complex system with many unpredictable aspects, the bioenergetic limits on fish production and the response of fishing effort to profit are both relatively tractable, and are sure to play important roles. Here we describe a generalized, coupled biological-economic model of the global marine fishery that represents both of these aspects in a unified framework, the BiOeconomic mArine Trophic Size-spectrum (BOATS) model. BOATS predicts fish production according to size spectra as a function of net primary production and temperature, and dynamically determines harvest spectra from the biomass density and interactive, prognostic fishing effort. Within this framework, the equilibrium fish biomass is determined by the economic forcings of catchability, ex-vessel price and cost per unit effort, while the peak harvest depends on the ecosystem parameters. Comparison of a large ensemble of idealized simulations with observational databases, focusing on historical biomass and peak harvests, allows us to narrow the range of several uncertain ecosystem parameters, rule out most parameter combinations, and select an optimal ensemble of model variants. Compared to the prior distributions, model variants with lower values of the mortality rate, trophic efficiency, and allometric constant agree better with observations. For most acceptable parameter combinations, natural mortality rates are more strongly affected by temperature than growth rates, suggesting different sensitivities of these processes to climate change. These results highlight the utility of adopting large-scale, aggregated data constraints to reduce model parameter uncertainties and to better predict the response of fisheries to human behaviour and climate change. PMID:28103280

Formulation, General Features and Global Calibration of a Bioenergetically-Constrained Fishery Model.

PubMed

Carozza, David A; Bianchi, Daniele; Galbraith, Eric D

2017-01-01

Human exploitation of marine resources is profoundly altering marine ecosystems, while climate change is expected to further impact commercially-harvested fish and other species. Although the global fishery is a highly complex system with many unpredictable aspects, the bioenergetic limits on fish production and the response of fishing effort to profit are both relatively tractable, and are sure to play important roles. Here we describe a generalized, coupled biological-economic model of the global marine fishery that represents both of these aspects in a unified framework, the BiOeconomic mArine Trophic Size-spectrum (BOATS) model. BOATS predicts fish production according to size spectra as a function of net primary production and temperature, and dynamically determines harvest spectra from the biomass density and interactive, prognostic fishing effort. Within this framework, the equilibrium fish biomass is determined by the economic forcings of catchability, ex-vessel price and cost per unit effort, while the peak harvest depends on the ecosystem parameters. Comparison of a large ensemble of idealized simulations with observational databases, focusing on historical biomass and peak harvests, allows us to narrow the range of several uncertain ecosystem parameters, rule out most parameter combinations, and select an optimal ensemble of model variants. Compared to the prior distributions, model variants with lower values of the mortality rate, trophic efficiency, and allometric constant agree better with observations. For most acceptable parameter combinations, natural mortality rates are more strongly affected by temperature than growth rates, suggesting different sensitivities of these processes to climate change. These results highlight the utility of adopting large-scale, aggregated data constraints to reduce model parameter uncertainties and to better predict the response of fisheries to human behaviour and climate change.

Prior Knowledge and Story Processing: Integration, Selection, and Variation. Technical Report No. 138.

ERIC Educational Resources Information Center

Spiro, Rand J.

Psychological research concerning several aspects of the relationship between existing knowledge schemata and the processing of text is summarized in this report. The first section is concerned with dynamic processes of story understanding, with emphasis on the integration of information. The role of prior knowledge in accommodating parts of…

Hepa filter dissolution process

DOEpatents

Brewer, Ken N.; Murphy, James A.

1994-01-01

A process for dissolution of spent high efficiency particulate air (HEPA) filters and then combining the complexed filter solution with other radioactive wastes prior to calcining the mixed and blended waste feed. The process is an alternate to a prior method of acid leaching the spent filters which is an inefficient method of treating spent HEPA filters for disposal.

36 CFR 251.58 - Cost recovery.

Code of Federal Regulations, 2010 CFR

2010-07-01

... on or after March 23, 2006 and to any application formally accepted by the agency before March 23... agency has commenced processing prior to March 23, 2006 shall not be subject to processing fees. The cost... recovery of processing costs executed by the agency and applicants prior to March 23, 2006. (2) Changes to...

Hot Star Extension to the Hubble Space Telescope Stellar Spectral Library

NASA Astrophysics Data System (ADS)

Khan, Islam; Worthey, Guy

2017-01-01

CCD spectra of 36 stars were obtained from the Space Telescope Imaging Spectrograph (STIS) installed in the Hubble Space Telescope (HST) using three low resolution gratings - G230LB, G430L, and G750L, combined in processing to make single, continuous spectra from 0.2 to 1.0 micrometers. These spectra will be added to the Next Generation Stellar Library (NGSL) after completing the data analysis, reduction, and the required corrections. The stars include normal O-type stars, helium-burning stars, and post-asymptotic giant branch (PAGB) stars. Difficult steps in the data reduction process were removing the cosmic rays from the raw images and defringing of the G750L spectra using fringe flats. Most stars have detectable dust extinction. To aid in analysis, synthetic spectra were generated with various effective temperatures and surface gravities. A five parameter analytic model for the dust extinction correction was adopted. The parameters were varied in order to fit especially the ultraviolet portion of the observed and comparison synthetic spectra. Cross-correlation was used to bring the spectra to a common, final, zero velocity wavelength scale. Some star temperatures obtained from fitting synthetic versus observed spectra vary significantly from literature values. The dust extinction correction parameters also varied for several stars, mostly O stars, indicating variations in dust properties for different lines of sight. Analysis of scattered light effects showed that it was significant only for our two coolest stars.Based on observations made with the NASA/ESA Hubble Space Telescope, obtained from the data archive at the Space Telescope Science Institute. STScI is operated by the Association of Universities for Research in Astronomy, Inc. under NASA contract NAS 5-26555.Support for this work was provided by NASA through grant number HST-GO-14141 from the Space Telescope Science Institute, which is operated by AURA, Inc., under NASA contract NAS 5-26555.

Spectra- and temperature-dependent dynamics of directly end-pumped holmium lasers

NASA Astrophysics Data System (ADS)

Ji, Encai; Shen, Yijie; Nie, Mingming; Fu, Xing; Liu, Qiang

2017-04-01

We develop a theoretical model with high accuracy for directly end-pumped Ho3+ laser system considering the influences of ground-state depletion, energy transfer up-conversion, temperature-dependent cross sections, and pump spectra shift. The heat generation in our model is precisely evaluated by calculating the transition rates of non-radiation relaxation processes among manifolds and in-band relaxation processes based on a detailed analysis of energy levels structure of holmium ions. A spatial dynamic thermal iteration method, just developed by our group, is applied to describe the coupled influences between spatial thermal effects and pump spectra. This model is verified to both adapt to the narrow-band good beam-quality pumped case and the broad-band bad beam-quality pumped case, which is in accordance with our previous reported experimental results.

Research on terahertz properties of rat brain tissue sections during dehydration

NASA Astrophysics Data System (ADS)

Cui, Gangqiang; Liang, Jianfeng; Zhao, Hongwei; Zhao, Xianghui; Chang, Chao

2018-01-01

Biological tissue sections are always kept in a system purged with dry nitrogen for the measurement of terahertz spectrum. However, the injected nitrogen will cause dehydration of tissue sections, which will affect the accuracy of spectrum measurement. In this paper, terahertz time-domain spectrometer is used to measure the terahertz spectra of rat brain tissue sections during dehydration. The changes of terahertz properties, including terahertz transmittance, refractive index and extinction coefficient during dehydration are also analyzed. The amplitudes of terahertz time-domain spectra increase gradually during the dehydration process. Besides, the terahertz properties show obvious changes during the dehydration process. All the results indicate that the injected dry nitrogen has a significant effect on the terahertz spectra and properties of tissue sections. This study contributes to further research and application of terahertz technology in biomedical field.

Adaptive kernel independent component analysis and UV spectrometry applied to characterize the procedure for processing prepared rhubarb roots.

PubMed

Wang, Guoqing; Hou, Zhenyu; Peng, Yang; Wang, Yanjun; Sun, Xiaoli; Sun, Yu-an

2011-11-07

By determination of the number of absorptive chemical components (ACCs) in mixtures using median absolute deviation (MAD) analysis and extraction of spectral profiles of ACCs using kernel independent component analysis (KICA), an adaptive KICA (AKICA) algorithm was proposed. The proposed AKICA algorithm was used to characterize the procedure for processing prepared rhubarb roots by resolution of the measured mixed raw UV spectra of the rhubarb samples that were collected at different steaming intervals. The results show that the spectral features of ACCs in the mixtures can be directly estimated without chemical and physical pre-separation and other prior information. The estimated three independent components (ICs) represent different chemical components in the mixtures, which are mainly polysaccharides (IC1), tannin (IC2), and anthraquinone glycosides (IC3). The variations of the relative concentrations of the ICs can account for the chemical and physical changes during the processing procedure: IC1 increases significantly before the first 5 h, and is nearly invariant after 6 h; IC2 has no significant changes or is slightly decreased during the processing procedure; IC3 decreases significantly before the first 5 h and decreases slightly after 6 h. The changes of IC1 can explain why the colour became black and darkened during the processing procedure, and the changes of IC3 can explain why the processing procedure can reduce the bitter and dry taste of the rhubarb roots. The endpoint of the processing procedure can be determined as 5-6 h, when the increasing or decreasing trends of the estimated ICs are insignificant. The AKICA-UV method provides an alternative approach for the characterization of the processing procedure of rhubarb roots preparation, and provides a novel way for determination of the endpoint of the traditional Chinese medicine (TCM) processing procedure by inspection of the change trends of the ICs.

Photoionization of NaK molecule with a double-well potential in femtosecond pump probe pulse laser fields

NASA Astrophysics Data System (ADS)

Yu, Jie; Wang, Sen-Ming; Yuan, Kai-Jun; Cong, Shu-Lin

2006-09-01

The method of time-dependent quantum wave packet dynamics is used to calculate the femtosecond pump-probe photoelectron spectra and study the wave packet dynamic processes of the double-minimum potential state 61Σ+ of NaK in intense laser fields. The evolutions of the wave packet and the photoelectron energy spectra with time and internuclear distance are described in detail. The wave packet dynamic information of the 61Σ+ state can be extracted from the photoelectron energy spectra.

Symetrica Measurements at PNNL

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

Kouzes, Richard T.; Mace, Emily K.; Redding, Rebecca L.

2009-01-26

Symetrica is a small company based in Southampton, England, that has developed an algorithm for processing gamma ray spectra obtained from a variety of scintillation detectors. Their analysis method applied to NaI(Tl), BGO, and LaBr spectra results in deconvoluted spectra with the “resolution” improved by about a factor of three to four. This method has also been applied by Symetrica to plastic scintillator with the result that full energy peaks are produced. If this method is valid and operationally viable, it could lead to a significantly improved plastic scintillator based radiation portal monitor system.

Analysis of fingerprints features of infrared spectra of various processed products of Rhizoma Coptidis and their different extracts

NASA Astrophysics Data System (ADS)

Xu, Beilei; Zhang, Guijun; Xu, Changhua; Sun, Suqin

2015-09-01

Fourier transform infrared spectroscopy (FT-IR) associated with second derivative infrared spectroscopy (SD-IR) and two-dimensional correlation infrared spectroscopy (2D-IR) are employed to analyze various processed products and different extracts of Rhizoma Coptidis. There is a shift of the peak of 1641 cm-1 of raw Rhizoma Coptidis after processed, which drifts to lower wave number. Peaks at 1508, 1387, 1363, 1332, 1274 and 1234 cm-1 barely change in most samples, except an obvious enhancement of these peaks after processed, suggesting that processed Rhizoma Coptidis may have higher content of berberine than raw material, which is corresponding to the results of correlation coefficients analysis. There are some differences in the absorption peaks in the range of 1800-1000 cm-1 in the SD-IR spectra, which have better resolution, of different processed products. 2D-IR spectra, which elevate the resolution further, can present more differences among the products in the range of 1300-800 cm-1 and 1800-1300 cm-1. Analysis of aqueous, ethanol and petroleum ether extracts of various processed products proves that there are distinctive differences of all auto-peaks in shapes and intensities in all of them. With the advantages of high resolution, high speed and convenience, FT-IR combined with 2D-IR can quickly and precisely distinguish various processed products of Rhizoma Coptidis and can be applied to predict the tendency of transformation of the complicated chemical mixture systems under heat perturbation.

Schematic for efficient computation of GC, GC3, and AT3 bias spectra of genome

PubMed Central

Rizvi, Ahsan Z; Venu Gopal, T; Bhattacharya, C

2012-01-01

Selection of synonymous codons for an amino acid is biased in protein translation process. This biased selection causes repetition of synonymous codons in structural parts of genome that stands for high N/3 peaks in DNA spectrum. Period-3 spectral property is utilized here to produce a 3-phase network model based on polyphase filterbank concepts for derivation of codon bias spectra (CBS). Modification of parameters in this model can produce GC, GC3, and AT3 bias spectra. Complete schematic in LabVIEW platform is presented here for efficient and parallel computation of GC, GC3, and AT3 bias spectra of genomes alongwith results of CBS patterns. We have performed the correlation coefficient analysis of GC, GC3, and AT3 bias spectra with codon bias patterns of CBS for biological and statistical significance of this model. PMID:22368390

Schematic for efficient computation of GC, GC3, and AT3 bias spectra of genome.

PubMed

Rizvi, Ahsan Z; Venu Gopal, T; Bhattacharya, C

2012-01-01

Selection of synonymous codons for an amino acid is biased in protein translation process. This biased selection causes repetition of synonymous codons in structural parts of genome that stands for high N/3 peaks in DNA spectrum. Period-3 spectral property is utilized here to produce a 3-phase network model based on polyphase filterbank concepts for derivation of codon bias spectra (CBS). Modification of parameters in this model can produce GC, GC3, and AT3 bias spectra. Complete schematic in LabVIEW platform is presented here for efficient and parallel computation of GC, GC3, and AT3 bias spectra of genomes alongwith results of CBS patterns. We have performed the correlation coefficient analysis of GC, GC3, and AT3 bias spectra with codon bias patterns of CBS for biological and statistical significance of this model.

Baseline estimation in flame's spectra by using neural networks and robust statistics

NASA Astrophysics Data System (ADS)

Garces, Hugo; Arias, Luis; Rojas, Alejandro

2014-09-01

This work presents a baseline estimation method in flame spectra based on artificial intelligence structure as a neural network, combining robust statistics with multivariate analysis to automatically discriminate measured wavelengths belonging to continuous feature for model adaptation, surpassing restriction of measuring target baseline for training. The main contributions of this paper are: to analyze a flame spectra database computing Jolliffe statistics from Principal Components Analysis detecting wavelengths not correlated with most of the measured data corresponding to baseline; to systematically determine the optimal number of neurons in hidden layers based on Akaike's Final Prediction Error; to estimate baseline in full wavelength range sampling measured spectra; and to train an artificial intelligence structure as a Neural Network which allows to generalize the relation between measured and baseline spectra. The main application of our research is to compute total radiation with baseline information, allowing to diagnose combustion process state for optimization in early stages.

Pilot Assessment of Brain Metabolism in Perinatally HIV-Infected Youths Using Accelerated 5D Echo Planar J-Resolved Spectroscopic Imaging.

PubMed

Iqbal, Zohaib; Wilson, Neil E; Keller, Margaret A; Michalik, David E; Church, Joseph A; Nielsen-Saines, Karin; Deville, Jaime; Souza, Raissa; Brecht, Mary-Lynn; Thomas, M Albert

2016-01-01

To measure cerebral metabolite levels in perinatally HIV-infected youths and healthy controls using the accelerated five dimensional (5D) echo planar J-resolved spectroscopic imaging (EP-JRESI) sequence, which is capable of obtaining two dimensional (2D) J-resolved spectra from three spatial dimensions (3D). After acquisition and reconstruction of the 5D EP-JRESI data, T1-weighted MRIs were used to classify brain regions of interest for HIV patients and healthy controls: right frontal white (FW), medial frontal gray (FG), right basal ganglia (BG), right occipital white (OW), and medial occipital gray (OG). From these locations, respective J-resolved and TE-averaged spectra were extracted and fit using two different quantitation methods. The J-resolved spectra were fit using prior knowledge fitting (ProFit) while the TE-averaged spectra were fit using the advanced method for accurate robust and efficient spectral fitting (AMARES). Quantitation of the 5D EP-JRESI data using the ProFit algorithm yielded significant metabolic differences in two spatial locations of the perinatally HIV-infected youths compared to controls: elevated NAA/(Cr+Ch) in the FW and elevated Asp/(Cr+Ch) in the BG. Using the TE-averaged data quantified by AMARES, an increase of Glu/(Cr+Ch) was shown in the FW region. A strong negative correlation (r < -0.6) was shown between tCh/(Cr+Ch) quantified using ProFit in the FW and CD4 counts. Also, strong positive correlations (r > 0.6) were shown between Asp/(Cr+Ch) and CD4 counts in the FG and BG. The complimentary results using ProFit fitting of J-resolved spectra and AMARES fitting of TE-averaged spectra, which are a subset of the 5D EP-JRESI acquisition, demonstrate an abnormal energy metabolism in the brains of perinatally HIV-infected youths. This may be a result of the HIV pathology and long-term combinational anti-retroviral therapy (cART). Further studies of larger perinatally HIV-infected cohorts are necessary to confirm these findings.

Processing tracking in jMRUI software for magnetic resonance spectra quantitation reproducibility assurance.

PubMed

Jabłoński, Michał; Starčuková, Jana; Starčuk, Zenon

2017-01-23

Proton magnetic resonance spectroscopy is a non-invasive measurement technique which provides information about concentrations of up to 20 metabolites participating in intracellular biochemical processes. In order to obtain any metabolic information from measured spectra a processing should be done in specialized software, like jMRUI. The processing is interactive and complex and often requires many trials before obtaining a correct result. This paper proposes a jMRUI enhancement for efficient and unambiguous history tracking and file identification. A database storing all processing steps, parameters and files used in processing was developed for jMRUI. The solution was developed in Java, authors used a SQL database for robust storage of parameters and SHA-256 hash code for unambiguous file identification. The developed system was integrated directly in jMRUI and it will be publically available. A graphical user interface was implemented in order to make the user experience more comfortable. The database operation is invisible from the point of view of the common user, all tracking operations are performed in the background. The implemented jMRUI database is a tool that can significantly help the user to track the processing history performed on data in jMRUI. The created tool is oriented to be user-friendly, robust and easy to use. The database GUI allows the user to browse the whole processing history of a selected file and learn e.g. what processing lead to the results, where the original data are stored, to obtain the list of all processing actions performed on spectra.

Identifying the Constituents of and Transformations in Diatomaceous Earth and Polysiloxane Foams Through the Use of Electron Paramagnetic Resonance Spectroscopy

NASA Astrophysics Data System (ADS)

Blair, Michael; Muenchausen, Ross; Bennett, Bryan; Smith, James; Stephens, Thomas; Cooke, Wayne

2007-03-01

The chemical aging of polymeric materials is largely governed by the characteristics of the storage environment. For polysiloxane foams, the diatomaceous earth (DE) filler is a small component of the foam, but it plays a large role in the handling of water in the system. The DE filler can act as either a ``source'' or a ``sink'' for water via both chemical hydroxylation/ dehydroxylation and physical adsorption/ desorption processes, depending on the processing history and storage conditions. We have used electron paramagnetic resonance (EPR) spectroscopy to examine composite foam material as well as the DE filler alone. Intense, broad (400 Gauss) resonances were recorded at room temperature as a function of the microwave power at X-band frequency. The observed spectra have been assigned to the iron oxide compounds goethite, lepidocrocite, hematite, and magnetite based upon the measured EPR spectra of these minerals. As the presence or absence of free H2O and the temperature of processing and storage also affects the interconversion of these various iron oxides, we indicate how this process can be followed by monitoring changes in the EPR spectra.

Adsorption Behavior of TBPS in the Process of Cu Electrodeposition on an Au Film.

PubMed

Chen, Liang-Huei; Liu, Yung-Fang; Krug, Klaus; Lee, Yuh-Lang

2018-05-15

The adsorption behavior of an Cu electroplating additive, 3,3 thiobis-(1-propanesulfonic acid sodium salt) (TBPS) in a process of Cu deposition onto a single crystalline Au(111) surface is studied by an in-situ Surface-Enhanced Infrared Absorption Spectroscopy (SEIRAS). The SEIRAS spectra of the TBPS adlayer on a Cu film is investigated first and compared to that on an Au film. These results are utilized to evaluate the characteristics of TBPS adlayer on the electrode surface during the Cu deposition and stripping processes. The results show that the SEIRAS spectra of TBPS adsorbed on the Cu film resembles closely to that on the Au film, and the most pronounced peaks are symmetric S-O (ss-SO) and asymmetric S-O (as-SO) stretching modes. However, the as-SO band is sharper with a higher intensity on the Cu film. Since the ss-SO and as-SO peaks correspond to the molecular with upright and lie-down orientations, respectively, it implies that the TBPS molecules have higher ratio of lie-down orientation on the Cu film. In the Cu electrodeposition process, the cyclic voltammetry (CV) result shows that the presence of the TBPS in the HClO 4 solution can decrease the inhibition effect of HClO 4 to the Cu deposition. For the spectra measured at various potential during cathodic and anodic sweeping, an obvious change of the spectra occurs at ca. 0.6 V, the initiation of Cu underpotential deposition (Cu-UPD). For potentials higher and lower than 0.6 V, the spectra are similar, respectively, to those measured for the Au and Cu films. This result indicates that the TBPS molecules originally adsorbing on the Au film transfer to the surface of deposited Cu layer. This inference is also confirmed by the variation in wavenumber and peak intensity of ss-SO and as-SO peaks during the potential sweeping.

41 CFR 102-36.270 - What if a federal agency requests personal property that is undergoing donation screening or in...

Code of Federal Regulations, 2010 CFR

2010-07-01

... requests personal property that is undergoing donation screening or in the sales process? 102-36.270... agency requests personal property that is undergoing donation screening or in the sales process? Prior to... property undergoing donation screening or in the sales process. Federal transfers may be authorized prior...

41 CFR 102-36.270 - What if a federal agency requests personal property that is undergoing donation screening or in...

Code of Federal Regulations, 2012 CFR

2012-01-01

... requests personal property that is undergoing donation screening or in the sales process? 102-36.270... agency requests personal property that is undergoing donation screening or in the sales process? Prior to... property undergoing donation screening or in the sales process. Federal transfers may be authorized prior...

41 CFR 102-36.270 - What if a federal agency requests personal property that is undergoing donation screening or in...

Code of Federal Regulations, 2014 CFR

2014-01-01

... requests personal property that is undergoing donation screening or in the sales process? 102-36.270... agency requests personal property that is undergoing donation screening or in the sales process? Prior to... property undergoing donation screening or in the sales process. Federal transfers may be authorized prior...

41 CFR 102-36.270 - What if a federal agency requests personal property that is undergoing donation screening or in...

Code of Federal Regulations, 2013 CFR

2013-07-01

... requests personal property that is undergoing donation screening or in the sales process? 102-36.270... agency requests personal property that is undergoing donation screening or in the sales process? Prior to... property undergoing donation screening or in the sales process. Federal transfers may be authorized prior...

41 CFR 102-36.270 - What if a federal agency requests personal property that is undergoing donation screening or in...

Code of Federal Regulations, 2011 CFR

2011-01-01

... requests personal property that is undergoing donation screening or in the sales process? 102-36.270... agency requests personal property that is undergoing donation screening or in the sales process? Prior to... property undergoing donation screening or in the sales process. Federal transfers may be authorized prior...

Recognising Health Care Assistants' Prior Learning through a Caring Ideology

ERIC Educational Resources Information Center

Sandberg, Fredrik

2010-01-01

This article critically appraises a process of recognising prior learning (RPL) using analytical tools from Habermas' theory of communicative action. The RPL process is part of an in-service training program for health care assistants where the goal is to become a licensed practical nurse. Data about the RPL process were collected using interviews…

HEPA filter dissolution process

DOEpatents

Brewer, K.N.; Murphy, J.A.

1994-02-22

A process is described for dissolution of spent high efficiency particulate air (HEPA) filters and then combining the complexed filter solution with other radioactive wastes prior to calcining the mixed and blended waste feed. The process is an alternate to a prior method of acid leaching the spent filters which is an inefficient method of treating spent HEPA filters for disposal. 4 figures.

Delimbing hybrid poplar prior to processing with a flail/chipper

Treesearch

Bruce Hartsough; Raffaele Spinelli; Steve Pottle

2000-01-01

Processing whole trees into pulp chips with chain flail delimber/debarker/chippers (DDCs) is costly. Production rates of DDCs are limited by the residence time required to remove limbs and bark. Using a pull-through delimber, we delimbed trees prior to flailing and chipping, with the objective of speeding up the latter processes. Pre-delimbing increased the...

Delimbing hybrid poplar prior to processing with a flail/chipper

Treesearch

Bruce R. Hartsough; Raffaele Spinelli; Steve J. Pottle

2002-01-01

Processing whole trees into pulp chips with chain flail delimber/debarker/chippers (DDCs) is costly. Production rates of DDCs are limited by the residence time required to remove limbs and bark. Using a pull-through delimber, we delimbed trees prior to flailing and chipping, with the objective of speeding up the latter processes. Pre-delimbing increased the...

ELM: an Algorithm to Estimate the Alpha Abundance from Low-resolution Spectra

NASA Astrophysics Data System (ADS)

Bu, Yude; Zhao, Gang; Pan, Jingchang; Bharat Kumar, Yerra

2016-01-01

We have investigated a novel methodology using the extreme learning machine (ELM) algorithm to determine the α abundance of stars. Applying two methods based on the ELM algorithm—ELM+spectra and ELM+Lick indices—to the stellar spectra from the ELODIE database, we measured the α abundance with a precision better than 0.065 dex. By applying these two methods to the spectra with different signal-to-noise ratios (S/Ns) and different resolutions, we found that ELM+spectra is more robust against degraded resolution and ELM+Lick indices is more robust against variation in S/N. To further validate the performance of ELM, we applied ELM+spectra and ELM+Lick indices to SDSS spectra and estimated α abundances with a precision around 0.10 dex, which is comparable to the results given by the SEGUE Stellar Parameter Pipeline. We further applied ELM to the spectra of stars in Galactic globular clusters (M15, M13, M71) and open clusters (NGC 2420, M67, NGC 6791), and results show good agreement with previous studies (within 1σ). A comparison of the ELM with other widely used methods including support vector machine, Gaussian process regression, artificial neural networks, and linear least-squares regression shows that ELM is efficient with computational resources and more accurate than other methods.

Pattern recognition and image processing for environmental monitoring

NASA Astrophysics Data System (ADS)

Siddiqui, Khalid J.; Eastwood, DeLyle

1999-12-01

Pattern recognition (PR) and signal/image processing methods are among the most powerful tools currently available for noninvasively examining spectroscopic and other chemical data for environmental monitoring. Using spectral data, these systems have found a variety of applications employing analytical techniques for chemometrics such as gas chromatography, fluorescence spectroscopy, etc. An advantage of PR approaches is that they make no a prior assumption regarding the structure of the patterns. However, a majority of these systems rely on human judgment for parameter selection and classification. A PR problem is considered as a composite of four subproblems: pattern acquisition, feature extraction, feature selection, and pattern classification. One of the basic issues in PR approaches is to determine and measure the features useful for successful classification. Selection of features that contain the most discriminatory information is important because the cost of pattern classification is directly related to the number of features used in the decision rules. The state of the spectral techniques as applied to environmental monitoring is reviewed. A spectral pattern classification system combining the above components and automatic decision-theoretic approaches for classification is developed. It is shown how such a system can be used for analysis of large data sets, warehousing, and interpretation. In a preliminary test, the classifier was used to classify synchronous UV-vis fluorescence spectra of relatively similar petroleum oils with reasonable success.

Developments in FT-ICR MS instrumentation, ionization techniques, and data interpretation methods for petroleomics.

PubMed

Cho, Yunju; Ahmed, Arif; Islam, Annana; Kim, Sunghwan

2015-01-01

Because of the increasing importance of heavy and unconventional crude oil as an energy source, there is a growing need for petroleomics: the pursuit of more complete and detailed knowledge of the chemical compositions of crude oil. Crude oil has an extremely complex nature; hence, techniques with ultra-high resolving capabilities, such as Fourier transform ion cyclotron resonance mass spectrometry (FT-ICR MS), are necessary. FT-ICR MS has been successfully applied to the study of heavy and unconventional crude oils such as bitumen and shale oil. However, the analysis of crude oil with FT-ICR MS is not trivial, and it has pushed analysis to the limits of instrumental and methodological capabilities. For example, high-resolution mass spectra of crude oils may contain over 100,000 peaks that require interpretation. To visualize large data sets more effectively, data processing methods such as Kendrick mass defect analysis and statistical analyses have been developed. The successful application of FT-ICR MS to the study of crude oil has been critically dependent on key developments in FT-ICR MS instrumentation and data processing methods. This review offers an introduction to the basic principles, FT-ICR MS instrumentation development, ionization techniques, and data interpretation methods for petroleomics and is intended for readers having no prior experience in this field of study. © 2014 Wiley Periodicals, Inc.

Atypical cleavage of protonated N-fatty acyl amino acids derived from aspartic acid evidenced by sequential MS3 experiments.

PubMed

Boukerche, Toufik Taalibi; Alves, Sandra; Le Faouder, Pauline; Warnet, Anna; Bertrand-Michel, Justine; Bouchekara, Mohamed; Belbachir, Mohammed; Tabet, Jean-Claude

2016-12-01

Lipidomics calls for information on detected lipids and conjugates whose structural elucidation by mass spectrometry requires to rationalization of their gas phase dissociations toward collision-induced dissociation (CID) processes. This study focused on activated dissociations of two lipoamino acid (LAA) systems composed of N-palmitoyl acyl coupled with aspartic and glutamic acid mono ethyl esters (as LAA (*D) and LAA (*E) ). Although in MS/MS, their CID spectra show similar trends, e.g., release of water and ethanol, the [(LAA (*D/*E) +H)-C 2 H 5 OH] + product ions dissociate via distinct pathways in sequential MS 3 experiments. The formation of all the product ions is rationalized by charge-promoted cleavages often involving stepwise processes with ion isomerization into ion-dipole prior to dissociation. The latter explains the maleic anhydride or ketene neutral losses from N-palmitoyl acyl aspartate and glutamate anhydride fragment ions, respectively. Consequently, protonated palmitoyl acid amide is generated from LAA (*D), whereas LAA (*E) leads to the [*E+H-H 2 O] + anhydride. The former releases ammonia to provide acylium, which gives the C n H (2n-1) and C n H (2n-3) carbenium series. This should offer structural information, e.g., to locate either unsaturation(s) or alkyl group branching present on the various fatty acyl moieties of lipo-aspartic acid in further studies based on MS n experiments.

The Effects of Prior Knowledge Activation on Free Recall and Study Time Allocation.

ERIC Educational Resources Information Center

Machiels-Bongaerts, Maureen; And Others

The effects of mobilizing prior knowledge on information processing were studied. Two hypotheses, the cognitive set-point hypothesis and the selective attention hypothesis, try to account for the facilitation effects of prior knowledge activation. These hypotheses predict different recall patterns as a result of mobilizing prior knowledge. In…

Determining informative priors for cognitive models.

PubMed

Lee, Michael D; Vanpaemel, Wolf

2018-02-01

The development of cognitive models involves the creative scientific formalization of assumptions, based on theory, observation, and other relevant information. In the Bayesian approach to implementing, testing, and using cognitive models, assumptions can influence both the likelihood function of the model, usually corresponding to assumptions about psychological processes, and the prior distribution over model parameters, usually corresponding to assumptions about the psychological variables that influence those processes. The specification of the prior is unique to the Bayesian context, but often raises concerns that lead to the use of vague or non-informative priors in cognitive modeling. Sometimes the concerns stem from philosophical objections, but more often practical difficulties with how priors should be determined are the stumbling block. We survey several sources of information that can help to specify priors for cognitive models, discuss some of the methods by which this information can be formalized in a prior distribution, and identify a number of benefits of including informative priors in cognitive modeling. Our discussion is based on three illustrative cognitive models, involving memory retention, categorization, and decision making.

Difference optimization: Automatic correction of relative frequency and phase for mean non-edited and edited GABA 1H MEGA-PRESS spectra

NASA Astrophysics Data System (ADS)

Cleve, Marianne; Krämer, Martin; Gussew, Alexander; Reichenbach, Jürgen R.

2017-06-01

Phase and frequency corrections of magnetic resonance spectroscopic data are of major importance to obtain reliable and unambiguous metabolite estimates as validated in recent research for single-shot scans with the same spectral fingerprint. However, when using the J-difference editing technique 1H MEGA-PRESS, misalignment between mean edited (ON ‾) and non-edited (OFF ‾) spectra that may remain even after correction of the corresponding individual single-shot scans results in subtraction artefacts compromising reliable GABA quantitation. We present a fully automatic routine that iteratively optimizes simultaneously relative frequencies and phases between the mean ON ‾ and OFF ‾ 1H MEGA-PRESS spectra while minimizing the sum of the magnitude of the difference spectrum (L1 norm). The proposed method was applied to simulated spectra at different SNR levels with deliberately preset frequency and phase errors. Difference optimization proved to be more sensitive to small signal fluctuations, as e.g. arising from subtraction artefacts, and outperformed the alternative spectral registration approach, that, in contrast to our proposed linear approach, uses a nonlinear least squares minimization (L2 norm), at all investigated levels of SNR. Moreover, the proposed method was applied to 47 MEGA-PRESS datasets acquired in vivo at 3 T. The results of the alignment between the mean OFF ‾ and ON ‾ spectra were compared by applying (a) no correction, (b) difference optimization or (c) spectral registration. Since the true frequency and phase errors are not known for in vivo data, manually corrected spectra were used as the gold standard reference (d). Automatically corrected data applying both, method (b) or method (c), showed distinct improvements of spectra quality as revealed by the mean Pearson correlation coefficient between corresponding real part mean DIFF ‾ spectra of Rbd = 0.997 ± 0.003 (method (b) vs. (d)), compared to Rad = 0.764 ± 0.220 (method (a) vs. (d)) with no alignment between OFF ‾ and ON ‾ . Method (c) revealed a slightly lower correlation coefficient of Rcd = 0.972 ± 0.028 compared to Rbd, that can be ascribed to small remaining subtraction artefacts in the final DIFF ‾ spectrum. In conclusion, difference optimization performs robustly with no restrictions regarding the input data range or user intervention and represents a complementary tool to optimize the final DIFF ‾ spectrum following the mandatory frequency and phase corrections of single ON and OFF scans prior to averaging.

Difference optimization: Automatic correction of relative frequency and phase for mean non-edited and edited GABA 1H MEGA-PRESS spectra.

PubMed

Cleve, Marianne; Krämer, Martin; Gussew, Alexander; Reichenbach, Jürgen R

2017-06-01

Phase and frequency corrections of magnetic resonance spectroscopic data are of major importance to obtain reliable and unambiguous metabolite estimates as validated in recent research for single-shot scans with the same spectral fingerprint. However, when using the J-difference editing technique 1 H MEGA-PRESS, misalignment between mean edited (ON‾) and non-edited (OFF‾) spectra that may remain even after correction of the corresponding individual single-shot scans results in subtraction artefacts compromising reliable GABA quantitation. We present a fully automatic routine that iteratively optimizes simultaneously relative frequencies and phases between the mean ON‾ and OFF‾ 1 H MEGA-PRESS spectra while minimizing the sum of the magnitude of the difference spectrum (L 1 norm). The proposed method was applied to simulated spectra at different SNR levels with deliberately preset frequency and phase errors. Difference optimization proved to be more sensitive to small signal fluctuations, as e.g. arising from subtraction artefacts, and outperformed the alternative spectral registration approach, that, in contrast to our proposed linear approach, uses a nonlinear least squares minimization (L 2 norm), at all investigated levels of SNR. Moreover, the proposed method was applied to 47 MEGA-PRESS datasets acquired in vivo at 3T. The results of the alignment between the mean OFF‾ and ON‾ spectra were compared by applying (a) no correction, (b) difference optimization or (c) spectral registration. Since the true frequency and phase errors are not known for in vivo data, manually corrected spectra were used as the gold standard reference (d). Automatically corrected data applying both, method (b) or method (c), showed distinct improvements of spectra quality as revealed by the mean Pearson correlation coefficient between corresponding real part mean DIFF‾ spectra of R bd =0.997±0.003 (method (b) vs. (d)), compared to R ad =0.764±0.220 (method (a) vs. (d)) with no alignment between OFF‾ and ON‾. Method (c) revealed a slightly lower correlation coefficient of R cd =0.972±0.028 compared to R bd , that can be ascribed to small remaining subtraction artefacts in the final DIFF‾ spectrum. In conclusion, difference optimization performs robustly with no restrictions regarding the input data range or user intervention and represents a complementary tool to optimize the final DIFF‾ spectrum following the mandatory frequency and phase corrections of single ON and OFF scans prior to averaging. Copyright © 2017 Elsevier Inc. All rights reserved.

Comparison of measured electron energy spectra for six matched, radiotherapy accelerators.

PubMed

McLaughlin, David J; Hogstrom, Kenneth R; Neck, Daniel W; Gibbons, John P

2018-05-01

This study compares energy spectra of the multiple electron beams of individual radiotherapy machines, as well as the sets of spectra across multiple matched machines. Also, energy spectrum metrics are compared with central-axis percent depth-dose (PDD) metrics. A lightweight, permanent magnet spectrometer was used to measure energy spectra for seven electron beams (7-20 MeV) on six matched Elekta Infinity accelerators with the MLCi2 treatment head. PDD measurements in the distal falloff region provided R 50 and R 80-20 metrics in Plastic Water ® , which correlated with energy spectrum metrics, peak mean energy (PME) and full-width at half maximum (FWHM). Visual inspection of energy spectra and their metrics showed whether beams on single machines were properly tuned, i.e., FWHM is expected to increase and peak height decrease monotonically with increased PME. Also, PME spacings are expected to be approximately equal for 7-13 MeV beams (0.5-cm R 90 spacing) and for 13-16 MeV beams (1.0-cm R 90 spacing). Most machines failed these expectations, presumably due to tolerances for initial beam matching (0.05 cm in R 90 ; 0.10 cm in R 80-20 ) and ongoing quality assurance (0.2 cm in R 50 ). Also, comparison of energy spectra or metrics for a single beam energy (six machines) showed outlying spectra. These variations in energy spectra provided ample data spread for correlating PME and FWHM with PDD metrics. Least-squares fits showed that R 50 and R 80-20 varied linearly and supralinearly with PME, respectively; however, both suggested a secondary dependence on FWHM. Hence, PME and FWHM could serve as surrogates for R 50 and R 80-20 for beam tuning by the accelerator engineer, possibly being more sensitive (e.g., 0.1 cm in R 80-20 corresponded to 2.0 MeV in FWHM). Results of this study suggest a lightweight, permanent magnet spectrometer could be a useful beam-tuning instrument for the accelerator engineer to (a) match electron beams prior to beam commissioning, (b) tune electron beams for the duration of their clinical use, and (c) provide estimates of PDD metrics following machine maintenance. However, a real-time version of the spectrometer is needed to be practical. © 2018 The Authors. Journal of Applied Clinical Medical Physics published by Wiley Periodicals, Inc. on behalf of American Association of Physicists in Medicine.

SiSeRHMap v1.0: a simulator for mapped seismic response using a hybrid model

NASA Astrophysics Data System (ADS)

Grelle, G.; Bonito, L.; Lampasi, A.; Revellino, P.; Guerriero, L.; Sappa, G.; Guadagno, F. M.

2015-06-01

SiSeRHMap is a computerized methodology capable of drawing up prediction maps of seismic response. It was realized on the basis of a hybrid model which combines different approaches and models in a new and non-conventional way. These approaches and models are organized in a code-architecture composed of five interdependent modules. A GIS (Geographic Information System) Cubic Model (GCM), which is a layered computational structure based on the concept of lithodynamic units and zones, aims at reproducing a parameterized layered subsoil model. A metamodeling process confers a hybrid nature to the methodology. In this process, the one-dimensional linear equivalent analysis produces acceleration response spectra of shear wave velocity-thickness profiles, defined as trainers, which are randomly selected in each zone. Subsequently, a numerical adaptive simulation model (Spectra) is optimized on the above trainer acceleration response spectra by means of a dedicated Evolutionary Algorithm (EA) and the Levenberg-Marquardt Algorithm (LMA) as the final optimizer. In the final step, the GCM Maps Executor module produces a serial map-set of a stratigraphic seismic response at different periods, grid-solving the calibrated Spectra model. In addition, the spectra topographic amplification is also computed by means of a numerical prediction model. This latter is built to match the results of the numerical simulations related to isolate reliefs using GIS topographic attributes. In this way, different sets of seismic response maps are developed, on which, also maps of seismic design response spectra are defined by means of an enveloping technique.

Comparative investigation of the energetic ion spectra comprising the magnetospheric ring currents of the solar system

PubMed Central

Mauk, B H

2014-01-01

Investigated here are factors that control the intensities and shapes of energetic ion spectra that make up the ring current populations of the strongly magnetized planets of the solar system, specifically those of Earth, Jupiter, Saturn, Uranus, and Neptune. Following a previous and similar comparative investigation of radiation belt electrons, we here turn our attention to ions. Specifically, we examine the possible role of the differential ion Kennel-Petschek limit, as moderated by Electromagnetic Ion Cyclotron (EMIC) waves, as a standard for comparing the most intense ion spectra within the strongly magnetized planetary magnetospheres. In carrying out this investigation, the substantial complexities engendered by the very different ion composition distributions of these diverse magnetospheres must be addressed, given that the dispersion properties of the EMIC waves are strongly determined by the ion composition of the plasmas within which the waves propagate. Chosen for comparison are the ion spectra within these systems that are the most intense observed, specifically at 100 keV and 1 MeV. We find that Earth and Jupiter are unique in having their most intense ion spectra likely limited and sculpted by the Kennel-Petschek process. The ion spectra of Saturn, Uranus, and Neptune reside far below their respective limits and are likely limited by interactions with gas and dust (Saturn) and by the absence of robust ion acceleration processes (Uranus and Neptune). Suggestions are provided for further testing the efficacy of the differential Kennel-Petschek limit for ions using the Van Allen Probes. PMID:26167438

77 FR 42554 - Proposed Information Collection (Authorization To Substitute a Claim of a Deceased Claimant...

Federal Register 2010, 2011, 2012, 2013, 2014

2012-07-19

... needed to allow claimants to request substitution for a claimant, who passed away, prior to VA processing... away, prior to VA processing a claim to completion. This is only allowed when a claimant dies while a...

pH titration monitored by quantum cascade laser-based vibrational circular dichroism.

PubMed

Rüther, Anja; Pfeifer, Marcel; Lórenz-Fonfría, Víctor A; Lüdeke, Steffen

2014-04-10

Vibrational circular dichroism (VCD) spectra of aqueous solutions of proline were recorded in the course of titrations from basic to acidic pH using a spectrometer equipped with a quantum cascade laser (QCL) as an infrared light source in the spectral range from 1320 to 1220 cm(-1). The pH-dependent spectra were analyzed by singular value decomposition and global fitting of a two-pK Henderson-Hasselbalch model. The analysis delivered relative fractions of the three different protonation species. Their agreement with the relative fractions obtained from performing the same analysis on pH-dependent Fourier transform infrared (FT-IR) and QCL-IR spectra validates the quantitative results from QCL-VCD. Global fitting of the pH-dependent VCD spectra of L-proline allowed for extraction of pure spectra corresponding to anionic, zwitterionic, and cationic L-proline. From a static experiment, only pure spectra of the zwitterion would be accessible in a straightforward way. A comparison to VCD spectra calculated for all three species led to assignment of vibrational modes that are characteristic for the respective protonation states. The study demonstrates the applicability of QCL-VCD both for quantitative evaluation and for qualitative interpretation of dynamic processes in aqueous solutions.

Data Pre-Processing Method to Remove Interference of Gas Bubbles and Cell Clusters During Anaerobic and Aerobic Yeast Fermentations in a Stirred Tank Bioreactor

NASA Astrophysics Data System (ADS)

Princz, S.; Wenzel, U.; Miller, R.; Hessling, M.

2014-11-01

One aerobic and four anaerobic batch fermentations of the yeast Saccharomyces cerevisiae were conducted in a stirred bioreactor and monitored inline by NIR spectroscopy and a transflectance dip probe. From the acquired NIR spectra, chemometric partial least squares regression (PLSR) models for predicting biomass, glucose and ethanol were constructed. The spectra were directly measured in the fermentation broth and successfully inspected for adulteration using our novel data pre-processing method. These adulterations manifested as strong fluctuations in the shape and offset of the absorption spectra. They resulted from cells, cell clusters, or gas bubbles intercepting the optical path of the dip probe. In the proposed data pre-processing method, adulterated signals are removed by passing the time-scanned non-averaged spectra through two filter algorithms with a 5% quantile cutoff. The filtered spectra containing meaningful data are then averaged. A second step checks whether the whole time scan is analyzable. If true, the average is calculated and used to prepare the PLSR models. This new method distinctly improved the prediction results. To dissociate possible correlations between analyte concentrations, such as glucose and ethanol, the feeding analytes were alternately supplied at different concentrations (spiking) at the end of the four anaerobic fermentations. This procedure yielded low-error (anaerobic) PLSR models for predicting analyte concentrations of 0.31 g/l for biomass, 3.41 g/l for glucose, and 2.17 g/l for ethanol. The maximum concentrations were 14 g/l biomass, 167 g/l glucose, and 80 g/l ethanol. Data from the aerobic fermentation, carried out under high agitation and high aeration, were incorporated to realize combined PLSR models, which have not been previously reported to our knowledge.

From QCD-based hard-scattering to nonextensive statistical mechanical descriptions of transverse momentum spectra in high-energy p p and p p ¯ collisions

DOE PAGES

Wong, Cheuk-Yin; Wilk, Grzegorz; Cirto, Leonardo J. L.; ...

2015-06-22

Transverse spectra of both jets and hadrons obtained in high-energymore » $pp$ and $$p\\bar p $$ collisions at central rapidity exhibit power-law behavior of $$1/p_T^n$$ at high $$p_T$$. The power index $n$ is 4-5 for jet production and is slightly greater for hadron production. Furthermore, the hadron spectra spanning over 14 orders of magnitude down to the lowest $$p_T$$ region in $pp$ collisions at LHC can be adequately described by a single nonextensive statistical mechanical distribution that is widely used in other branches of science. This suggests indirectly the dominance of the hard-scattering process over essentially the whole $$p_T$$ region at central rapidity in $pp$ collisions at LHC. We show here direct evidences of such a dominance of the hard-scattering process by investigating the power index of UA1 jet spectra over an extended $$p_T$$ region and the two-particle correlation data of the STAR and PHENIX Collaborations in high-energy $pp$ and $$p \\bar p$$ collisions at central rapidity. We then study how the showering of the hard-scattering product partons alters the power index of the hadron spectra and leads to a hadron distribution that can be cast into a single-particle non-extensive statistical mechanical distribution. Lastly, because of such a connection, the non-extensive statistical mechanical distribution can be considered as a lowest-order approximation of the hard-scattering of partons followed by the subsequent process of parton showering that turns the jets into hadrons, in high energy $pp$ and $$p\\bar p$$ collisions.« less

GIFTS SM EDU Data Processing and Algorithms

NASA Technical Reports Server (NTRS)

Tian, Jialin; Johnson, David G.; Reisse, Robert A.; Gazarik, Michael J.

2007-01-01

The Geosynchronous Imaging Fourier Transform Spectrometer (GIFTS) Sensor Module (SM) Engineering Demonstration Unit (EDU) is a high resolution spectral imager designed to measure infrared (IR) radiances using a Fourier transform spectrometer (FTS). The GIFTS instrument employs three Focal Plane Arrays (FPAs), which gather measurements across the long-wave IR (LWIR), short/mid-wave IR (SMWIR), and visible spectral bands. The raw interferogram measurements are radiometrically and spectrally calibrated to produce radiance spectra, which are further processed to obtain atmospheric profiles via retrieval algorithms. This paper describes the processing algorithms involved in the calibration stage. The calibration procedures can be subdivided into three stages. In the pre-calibration stage, a phase correction algorithm is applied to the decimated and filtered complex interferogram. The resulting imaginary part of the spectrum contains only the noise component of the uncorrected spectrum. Additional random noise reduction can be accomplished by applying a spectral smoothing routine to the phase-corrected blackbody reference spectra. In the radiometric calibration stage, we first compute the spectral responsivity based on the previous results, from which, the calibrated ambient blackbody (ABB), hot blackbody (HBB), and scene spectra can be obtained. During the post-processing stage, we estimate the noise equivalent spectral radiance (NESR) from the calibrated ABB and HBB spectra. We then implement a correction scheme that compensates for the effect of fore-optics offsets. Finally, for off-axis pixels, the FPA off-axis effects correction is performed. To estimate the performance of the entire FPA, we developed an efficient method of generating pixel performance assessments. In addition, a random pixel selection scheme is designed based on the pixel performance evaluation.

THz spectra and corresponding vibrational modes of DNA base pair cocrystals and polynucleotides.

PubMed

Wang, Fang; Zhao, Dongbo; Dong, Hao; Jiang, Ling; Huang, Lin; Liu, Yunfei; Li, Shuhua

2018-07-05

The generalized energy-based fragmentation (GEBF) approach has been applied to study the THz spectra and vibrational modes of base pair cocrystals under periodic boundary conditions (denoted as PBC-GEBF). Results of vibrational mode reveal that hydrogen bonds play a pivotal role in the pairing process of base crystals, where most NH and CH bonds stretch to some extent. We also found that hydrogen bonds of a self-made A:T cocrystal completely break in a transition from liquid to the solid state, while self-made C:G cocrystal is different and easier to form a cocrystal, as confirmed by X-ray diffraction (XRD) and terahertz (THz) spectra. Furthermore, we have studied DNA polynucleotides (in both A and B forms) found that the vibrational modes changed a lot during the process of their forming double strand. Despite the key role played by hydrogen bonds, the key contribution originates from collective motions of the main skeleton. A comparative study of the spectra of some stranded fragments suggests that different sequences or forms have similar spectra in THz band. They distinguish from each other mainly in the low-frequency regions, especially below 1 THz. This study would make great contributions to the molecular dynamics model based DNA long-chain structure simulation in the future study. Copyright © 2018 Elsevier B.V. All rights reserved.

Tracking Equilibrium and Nonequilibrium Shifts in Data with TREND.

PubMed

Xu, Jia; Van Doren, Steven R

2017-01-24

Principal component analysis (PCA) discovers patterns in multivariate data that include spectra, microscopy, and other biophysical measurements. Direct application of PCA to crowded spectra, images, and movies (without selecting peaks or features) was shown recently to identify their equilibrium or temporal changes. To enable the community to utilize these capabilities with a wide range of measurements, we have developed multiplatform software named TREND to Track Equilibrium and Nonequilibrium population shifts among two-dimensional Data frames. TREND can also carry this out by independent component analysis. We highlight a few examples of finding concurrent processes. TREND extracts dual phases of binding to two sites directly from the NMR spectra of the titrations. In a cardiac movie from magnetic resonance imaging, TREND resolves principal components (PCs) representing breathing and the cardiac cycle. TREND can also reconstruct the series of measurements from selected PCs, as illustrated for a biphasic, NMR-detected titration and the cardiac MRI movie. Fidelity of reconstruction of series of NMR spectra or images requires more PCs than needed to plot the largest population shifts. TREND reads spectra from many spectroscopies in the most common formats (JCAMP-DX and NMR) and multiple movie formats. The TREND package thus provides convenient tools to resolve the processes recorded by diverse biophysical methods. Copyright © 2017 Biophysical Society. Published by Elsevier Inc. All rights reserved.

A Hierarchical Bayesian Model for Calibrating Estimates of Species Divergence Times

PubMed Central

Heath, Tracy A.

2012-01-01

In Bayesian divergence time estimation methods, incorporating calibrating information from the fossil record is commonly done by assigning prior densities to ancestral nodes in the tree. Calibration prior densities are typically parametric distributions offset by minimum age estimates provided by the fossil record. Specification of the parameters of calibration densities requires the user to quantify his or her prior knowledge of the age of the ancestral node relative to the age of its calibrating fossil. The values of these parameters can, potentially, result in biased estimates of node ages if they lead to overly informative prior distributions. Accordingly, determining parameter values that lead to adequate prior densities is not straightforward. In this study, I present a hierarchical Bayesian model for calibrating divergence time analyses with multiple fossil age constraints. This approach applies a Dirichlet process prior as a hyperprior on the parameters of calibration prior densities. Specifically, this model assumes that the rate parameters of exponential prior distributions on calibrated nodes are distributed according to a Dirichlet process, whereby the rate parameters are clustered into distinct parameter categories. Both simulated and biological data are analyzed to evaluate the performance of the Dirichlet process hyperprior. Compared with fixed exponential prior densities, the hierarchical Bayesian approach results in more accurate and precise estimates of internal node ages. When this hyperprior is applied using Markov chain Monte Carlo methods, the ages of calibrated nodes are sampled from mixtures of exponential distributions and uncertainty in the values of calibration density parameters is taken into account. PMID:22334343

Directional measurement of short ocean waves with stereophotography

NASA Technical Reports Server (NTRS)

Shemdin, Omar H.; Tran, H. Minh; Wu, S. C.

1988-01-01

Stereophotographs of the sea surface, acquired during the Tower Ocean Wave and Radar Dependence experiment are analyzed to yield directional wave height spectra of short surface waves in the 6-80-cm range. The omnidirectional wave height spectra are found to deviate from the k exp -4 distribution, where k is the wave number. The stereo data processing errors are found to be within + or - 5 percent. The omnidirectional spectra yield 514 deg of freedom for 30-cm-long waves. The directional distribution of short waves is processed with a directional resolution of 30 deg, so as to yield 72 deg of freedom for 30-cm-long waves. The directional distributions show peaks that are aligned with the wind and swell directions. It is found that dynamically relevant measurements can be obtained with stereophotography, after removal of the mean surface associated with long waves.

Identification of the isomers using principal component analysis (PCA) method

NASA Astrophysics Data System (ADS)

Kepceoǧlu, Abdullah; Gündoǧdu, Yasemin; Ledingham, Kenneth William David; Kilic, Hamdi Sukur

2016-03-01

In this work, we have carried out a detailed statistical analysis for experimental data of mass spectra from xylene isomers. Principle Component Analysis (PCA) was used to identify the isomers which cannot be distinguished using conventional statistical methods for interpretation of their mass spectra. Experiments have been carried out using a linear TOF-MS coupled to a femtosecond laser system as an energy source for the ionisation processes. We have performed experiments and collected data which has been analysed and interpreted using PCA as a multivariate analysis of these spectra. This demonstrates the strength of the method to get an insight for distinguishing the isomers which cannot be identified using conventional mass analysis obtained through dissociative ionisation processes on these molecules. The PCA results dependending on the laser pulse energy and the background pressure in the spectrometers have been presented in this work.

Understanding the features in the ultrafast transient absorption spectra of CdSe quantum dots

NASA Astrophysics Data System (ADS)

Zhang, Cheng; Do, Thanh Nhut; Ong, Xuanwei; Chan, Yinthai; Tan, Howe-Siang

2016-12-01

We describe a model to explain the features of the ultrafast transient absorption (TA) spectra of CdSe core type quantum dots (QDs). The measured TA spectrum consists of contributions by the ground state bleach (GSB), stimulated emission (SE) and excited state absorption (ESA) processes associated with the three lowest energy transition of the QDs. We model the shapes of the GSB, SE and ESA spectral components after fits to the linear absorption. The spectral positions of the ESA components take into account the biexcitonic binding energy. In order to obtain the correct weightage of the GSB, SE and ESA components to the TA spectrum, we enumerate the set of coherence transfer pathways associated with these processes. From our fits of the experimental TA spectra of 65 Å diameter QDs, biexcitonic binding energies for the three lowest energy transitions are obtained.

HITRAN Application Programming Interface (HAPI): A comprehensive approach to working with spectroscopic data

NASA Astrophysics Data System (ADS)

Kochanov, R. V.; Gordon, I. E.; Rothman, L. S.; Wcisło, P.; Hill, C.; Wilzewski, J. S.

2016-07-01

The HITRAN Application Programming Interface (HAPI) is presented. HAPI is a free Python library, which extends the capabilities of the HITRANonline interface (www.hitran.org) and can be used to filter and process the structured spectroscopic data. HAPI incorporates a set of tools for spectra simulation accounting for the temperature, pressure, optical path length, and instrument properties. HAPI is aimed to facilitate the spectroscopic data analysis and the spectra simulation based on the line-by-line data, such as from the HITRAN database [JQSRT (2013) 130, 4-50], allowing the usage of the non-Voigt line profile parameters, custom temperature and pressure dependences, and partition sums. The HAPI functions allow the user to control the spectra simulation and data filtering process via a set of the function parameters. HAPI can be obtained at its homepage www.hitran.org/hapi.

Catalyzed formation of α,β-unsaturated ketones or aldehydes from propargylic acetates by a recoverable and recyclable nanocluster catalyst

NASA Astrophysics Data System (ADS)

Li, Man-Bo; Tian, Shi-Kai; Wu, Zhikun

2014-05-01

An active, recoverable, and recyclable nanocluster catalyst, Au25(SR)18-, has been developed to catalyze the formation of α,β-unsaturated ketones or aldehydes from propargylic acetates. The catalytic process has been proposed to be initialized by an SN2' addition of OH-. Moreover, a dramatic solvent effect was observed, for which a rational explanation was provided.An active, recoverable, and recyclable nanocluster catalyst, Au25(SR)18-, has been developed to catalyze the formation of α,β-unsaturated ketones or aldehydes from propargylic acetates. The catalytic process has been proposed to be initialized by an SN2' addition of OH-. Moreover, a dramatic solvent effect was observed, for which a rational explanation was provided. Electronic supplementary information (ESI) available: Experimental procedures, UV-Vis spectra and fluorescence spectra of catalysts, characterization data, and copies of MS spectra. See DOI: 10.1039/c4nr00658e

A scoring metric for multivariate data for reproducibility analysis using chemometric methods

PubMed Central

Sheen, David A.; de Carvalho Rocha, Werickson Fortunato; Lippa, Katrice A.; Bearden, Daniel W.

2017-01-01

Process quality control and reproducibility in emerging measurement fields such as metabolomics is normally assured by interlaboratory comparison testing. As a part of this testing process, spectral features from a spectroscopic method such as nuclear magnetic resonance (NMR) spectroscopy are attributed to particular analytes within a mixture, and it is the metabolite concentrations that are returned for comparison between laboratories. However, data quality may also be assessed directly by using binned spectral data before the time-consuming identification and quantification. Use of the binned spectra has some advantages, including preserving information about trace constituents and enabling identification of process difficulties. In this paper, we demonstrate the use of binned NMR spectra to conduct a detailed interlaboratory comparison and composition analysis. Spectra of synthetic and biologically-obtained metabolite mixtures, taken from a previous interlaboratory study, are compared with cluster analysis using a variety of distance and entropy metrics. The individual measurements are then evaluated based on where they fall within their clusters, and a laboratory-level scoring metric is developed, which provides an assessment of each laboratory’s individual performance. PMID:28694553

Spectral kinetic energy transfer in turbulent premixed reacting flows.

PubMed

Towery, C A Z; Poludnenko, A Y; Urzay, J; O'Brien, J; Ihme, M; Hamlington, P E

2016-05-01

Spectral kinetic energy transfer by advective processes in turbulent premixed reacting flows is examined using data from a direct numerical simulation of a statistically planar turbulent premixed flame. Two-dimensional turbulence kinetic-energy spectra conditioned on the planar-averaged reactant mass fraction are computed through the flame brush and variations in the spectra are connected to terms in the spectral kinetic energy transport equation. Conditional kinetic energy spectra show that turbulent small-scale motions are suppressed in the burnt combustion products, while the energy content of the mean flow increases. An analysis of spectral kinetic energy transfer further indicates that, contrary to the net down-scale transfer of energy found in the unburnt reactants, advective processes transfer energy from small to large scales in the flame brush close to the products. Triadic interactions calculated through the flame brush show that this net up-scale transfer of energy occurs primarily at spatial scales near the laminar flame thermal width. The present results thus indicate that advective processes in premixed reacting flows contribute to energy backscatter near the scale of the flame.

Characterization of a Self-Assembled Monolayer of 1-Thio-β-D-Glucose with Electrochemical Surface Enhanced Raman Spectroscopy Using a Nanoparticle Modified Gold Electrode.

PubMed

Smith, Scott R; Seenath, Ryan; Kulak, Monika R; Lipkowski, Jacek

2015-09-15

Preparation of a nanoparticle modified gold substrate designed for characterization of hydrophilic self-assembled monolayers (SAMs) of 1-thio-β-D-glucose (TG) with electrochemical surface-enhanced Raman spectroscopy (EC-SERS) is presented. Citrate stabilized gold nanoparticles were deposited on a polycrystalline gold electrode and subjected to an electrochemical desorption procedure to completely remove all traces of adsorbed citrate. Complete desorption of citrate was confirmed by recording cyclic voltammetry curves and SERS spectra. The citrate-free nanoparticle modified gold electrode was then incubated in a 1 mg mL(-1) aqueous solution of TG for 16 h prior to being characterized by EC-SERS. The SERS spectra confirmed that at potentials more negative than -0.10 V vs SCE thioglucose forms a monolayer in which the majority of the molecules preserve their lactol ring structure and only a small fraction of molecules appear to be oxidized. At potentials more positive than -0.10 V, the oxidation of TG molecules becomes prominent, and at potentials more positive than 0.20 V vs SCE, the monolayer of TG consists chiefly of oxidized product. The SERS spectra collected in the double layer region suggest the SAM of TG is well hydrated and hence can be used for hydrophilic modifications of a gold surface.

Core level electron energy-loss spectra of minerals: pre-edge fine structures at the oxygen K-edge . Comment on ``Water in minerals detectable by electron energy-loss spectroscopy EELS'' by R. Wirth, Phys Chem Minerals (1997) 24:561-568

NASA Astrophysics Data System (ADS)

van Aken, P. A.; Liebscher, B.; Styrsa, V. J.

In a recent paper entitled ``Water in minerals detectable by electron energy-loss spectroscopy EELS'' by R. Wirth, it has been claimed that OH-- and H2O-bearing minerals exhibit a characteristic peak in the ELNES spectra at about 528 eV prior to the onset of the O K-edge at 532 eV, which could be used for (semi-)quantitative determination of water- or OH-contents on a nanometer scale. It is shown here by parallel electron energy-loss spectroscopy (PEELS) recorded in a transmission electron microscope (TEM) that O K-pre-edge peaks with very high intensities may also exist in water-free compounds and minerals, in particular when they contain transition metals. These spectral features arise from covalent mixing of the metal and oxygen states, which introduces oxygen p character in unoccupied states of mainly metal character. The point is illustrated by the comparison of hematite (α-Fe2O3) and lepidocrocite (γ-FeOOH) O K-edge PEELS spectra which exhibit similar intensities of the pre-edge peak, despite of their grossly different OH- contents. As a consequence, the general validity of the method proposed by Wirth is questioned.

ARTSY-J: Convenient and precise measurement of 3JHNHα couplings in medium-size proteins from TROSY-HSQC spectra

NASA Astrophysics Data System (ADS)

Roche, Julien; Ying, Jinfa; Shen, Yang; Torchia, Dennis A.; Bax, Ad

2016-07-01

A new and convenient method, named ARTSY-J, is introduced that permits extraction of the 3JHNHα couplings in proteins from the relative intensities in a pair of 15N-1H TROSY-HSQC spectra. The pulse scheme includes 3JHNHα dephasing of the narrower TROSY 1HN-{15N} doublet component during a delay, integrated into the regular two-dimensional TROSY-HSQC pulse scheme, and compares the obtained intensity with a reference spectrum where 3JHNHα dephasing is suppressed. The effect of passive 1Hα spin flips downscales the apparent 3JHNHα coupling by a uniform factor that depends approximately linearly on both the duration of the 3JHNHα dephasing delay and the 1H-1H cross relaxation rate. Using such a correction factor, which accounts for the effects of both inhomogeneity of the radiofrequency field and 1Hα spin flips, agreement between prior and newly measured values for the small model protein GB3 is better than 0.3 Hz. Measurement for the HIV-1 protease homodimer (22 kDa) yields 3JHNHα values that agree to better than 0.7 Hz with predictions made on the basis of a previously parameterized Karplus equation. Although for Gly residues the two individual 3JHNHα couplings cannot be extracted from a single set of ARTSY-J spectra, the measurement provides valuable ϕ angle information.

Non-invasive spectroscopy of transfusable red blood cells stored inside sealed plastic blood-bags.

PubMed

Buckley, K; Atkins, C G; Chen, D; Schulze, H G; Devine, D V; Blades, M W; Turner, R F B

2016-03-07

After being separated from (donated) whole blood, red blood cells are suspended in specially formulated additive solutions and stored (at 4 °C) in polyvinyl chloride (PVC) blood-bags until they are needed for transfusion. With time, the prepared red cell concentrate (RCC) is known to undergo biochemical changes that lower effectiveness of the transfusion, and thus regulations are in place that limit the storage period to 42 days. At present, RCC is not subjected to analytical testing prior to transfusion. In this study, we use Spatially Offset Raman Spectroscopy (SORS) to probe, non-invasively, the biochemistry of RCC inside sealed blood-bags. The retrieved spectra compare well with conventional Raman spectra (of sampled aliquots) and are dominated by features associated with hemoglobin. In addition to the analytical demonstration that SORS can be used to retrieve RCC spectra from standard clinical blood-bags without breaking the sterility of the system, the data reveal interesting detail about the oxygenation-state of the stored cells themselves, namely that some blood-bags unexpectedly contain measurable amounts of deoxygenated hemoglobin after weeks of storage. The demonstration that chemical information can be obtained non-invasively using spectroscopy will enable new studies of RCC degeneration, and points the way to a Raman-based instrument for quality-control in a blood-bank or hospital setting.

Tracing meteorite source regions through asteroid spectroscopy

NASA Astrophysics Data System (ADS)

Thomas, Cristina Ana

By virtue of their landing on Earth, meteorites reside in near-Earth object (NEO) orbits prior to their arrival. Thus the population of observable NEOs, in principle, gives the best representation of meteorite source bodies. By linking meteorites to NEOs, and linking NEOs to their most likely main-belt source locations, we seek to gain insight into the original solar system formation locations for different meteorite classes. To forge the first link between meteorites and NEOs, we have developed a three dimensional method for quantitative comparisons between laboratory measurements of meteorites and telescopic measurements of near-Earth objects. We utilize meteorite spectra from the Reflectance Experiment Laboratory (RELAB) database and NEO data from the SpeX instrument on the NASA Infrared Telescope Facility (IRTF). Using the Modified Gaussian Model (MGM) as a mathematical tool, we treat asteroid and meteorite spectra identically in the calculation of 1-micron and 2-micron geometric band centers and their band area ratios (BARs). Using these identical numerical parameters we quantitatively compare the spectral properties of S-, Sq-, Q- and V-type NEOs with the spectral properties of the meteorites in the H, L, LL and HED meteorite classes. For each NEO spectrum, we assign a set of probabilities for it being related to each of these meteorite classes. Our NEO- meteorite correlation probabilities are then convolved with NEO-source region probabilities to yield a final set of meteorite-source region correlations. An apparent (significant at the 2.1-sigma level) source region signature is found for the H chondrites to be preferentially delivered to the inner solar system through the 3:1 mean motion resonance. A 3:1 resonance H chondrite source region is consistent with the short cosmic ray exposure ages known for H chondrites. The spectroscopy of asteroids is subject to several sources of inherent error. The source region model used a variety of S-type spectra without attempting to infer mineralogy. Yet work by Gaffey et al. (1993) describes the S-asteroid class as home to a wide variety of mineralogies. Using data from the Small Main-belt Asteroid Spectroscopic Survey (SMASS), the 24-color asteroid survey and the 52-color asteroid survey, the spectral parameters of subclass members are investigated to predict possible errors to our model. While spectra are a diagnostic tool, there are factors inherent to the environment of near-Earth asteroids that pose ambiguities, such as grain size, temperature and space weathering. These factors are difficult to deconvolve from the compositional signal and are addressed here by simulated effects on meteorites from RELAB, Moroz et al. (2000) and Strazzulla et al (2005). A long-standing puzzle in asteroid science is the space weathering process and its implications for the relationship between S-type asteroids and ordinary chondrites. While Q-type asteroids are most spectrally similar to ordinary chondrites, these meteorites share certain diagnostic similarities with S-type asteroids. Binzel et al. (2004) statistically demonstrated a trend in spectral slope in near-Earth objects from 0.1 to 5 km. This analysis provided a missing link between the Q- and S-type by showing a reddening of spectral slope with larger diameter that corresponds to a transition from Q-type asteroid spectra to S-type asteroid spectra. This reddening of spectral slope is attributed to the effects of space weathering on the observable surface composition. This work shows preliminary results of a photometric survey of small Koronis family members. Observations of these objects were obtained in visible and near- infrared Harris and Sloan filters. Due to their common origin, Koronis family members have shown similar S-type spectroscopic signatures. We assume this consistency applies to the small-unclassified bodies. This provides a unique opportunity to compare the effects of the space weathering process on potentially ordinary chondrite-like bodies within a population of identical initial conditions. By examining a size range similar to the Binzel et al. work we hope to compare the slope reddening transition sizes within the near-Earth population and the main-belt. This data set should prove crucial to our understanding of the space weathering process and its relevant timescales. (Copies available exclusively from MIT Libraries, Rm. 14-0551, Cambridge, MA 02139-4307. Ph. 617-253-5668; Fax 617-253-1690.)

Remote sensing of water quality in reservoirs and lakes in semi-arid climates

NASA Technical Reports Server (NTRS)

Anderson, H. M.; Horne, A. J.

1975-01-01

Overlake measurements using aerial cameras (remote sensing) combined with water truth collected from boats most economically provided wide-band photographs rather than precise spectra. With use of false color infrared film (400-950 nm), the reflected spectral signatures seen from hundreds to thousands of meters above the lake merged to produce various color tones. Such colors were easily and inexpensively obtained and could be recognized by lake management personnel without any prior training. The characteristic spectral signatures of various algal types were also recognizable in part by the color tone produced by remote sensing.

Detection of prior irradiation of dried fruits by electron spin resonance (ESR)

NASA Astrophysics Data System (ADS)

Esteves, M. P.; Andrade, M. E.; Empis, J.

1999-08-01

Dried almonds, raisins, dates and pistachio were irradiated using either gamma radiation or electron beam, at an average absorbed dose of 5 kGy. To detect the previous irradiation different parts of the dried fruits were analyzed by ESR spectroscopy: almonds: skin; raisins: dried pulp; dates: dried pulp and stone; pistachio: nutshell. Analyses were carried out 2-3 months and 6 months after irradiation. A series of signals tentatively described as "cellulose-like", "sugar-like" and "complex" radical were observed, and some slight differences between spectra from samples irradiated with gamma rays and electrons were evident.

Investigation of low-Z Coster-Kronig transitions by means of Auger and photoelectron spectroscopy

NASA Technical Reports Server (NTRS)

Yin, L. I.; Tsang, T.; Adler, I.

1972-01-01

Experimental intensity ratios of Auger transitions for Co, Ni, Cu, and Zn as well as the relative L sub 2 and L sub 3 level widths of Cu and Zn, derived from their photoelectron spectra, are presented. Evidence is presented that a great deal of vacancy reorganization took place following photoionization and prior to Auger emission. These reorganizations are assumed to be due to Coster-Kronig transitions f sub 23. These results are compared with theoretical calculations and agree with predicted discontinuity at Z = 30 where f sub 23 transitions become energetically impossible.

SERS substrates fabricated using ceramic filters for the detection of bacteria: Eliminating the citrate interference

NASA Astrophysics Data System (ADS)

Mosier-Boss, P. A.; Sorensen, K. C.; George, R. D.; Sims, P. C.; O'braztsova, A.

2017-06-01

It was found that spectra obtained for bacteria on SERS substrates fabricated by filtering citrate-generated Ag nanoparticles (NPs) onto rigid, ceramic filters exhibited peaks due to citrate as well as the bacteria. In many cases the citrate spectrum overwhelmed that of the bacteria. Given the simplicity of the method to prepare these substrates, means of eliminating this citrate interference were explored. It was found that allowing a mixture of bacteria suspension and citrate-generated Ag NPs to incubate prior to filtering onto the ceramic filter eliminated this interference.

Use of Elaborative Interrogation to Help Students Acquire Information Consistent with Prior Knowledge and Information Inconsistent with Prior Knowledge.

ERIC Educational Resources Information Center

Woloshyn, Vera E.; And Others

1994-01-01

Thirty-two factual statements, half consistent and half not consistent with subjects' prior knowledge, were processed by 140 sixth and seventh graders. Half were directed to use elaborative interrogation (using prior knowledge) to answer why each statement was true. Across all memory measures, elaborative interrogation subjects performed better…

Using Separable Nonnegative Matrix Factorization Techniques for the Analysis of Time-Resolved Raman Spectra.

PubMed

Luce, Robert; Hildebrandt, Peter; Kuhlmann, Uwe; Liesen, Jörg

2016-09-01

The key challenge of time-resolved Raman spectroscopy is the identification of the constituent species and the analysis of the kinetics of the underlying reaction network. In this work we present an integral approach that allows for determining both the component spectra and the rate constants simultaneously from a series of vibrational spectra. It is based on an algorithm for nonnegative matrix factorization that is applied to the experimental data set following a few pre-processing steps. As a prerequisite for physically unambiguous solutions, each component spectrum must include one vibrational band that does not significantly interfere with the vibrational bands of other species. The approach is applied to synthetic "experimental" spectra derived from model systems comprising a set of species with component spectra differing with respect to their degree of spectral interferences and signal-to-noise ratios. In each case, the species involved are connected via monomolecular reaction pathways. The potential and limitations of the approach for recovering the respective rate constants and component spectra are discussed. © The Author(s) 2016.

ESO science data product standard for 1D spectral products

NASA Astrophysics Data System (ADS)

Micol, Alberto; Arnaboldi, Magda; Delmotte, Nausicaa A. R.; Mascetti, Laura; Retzlaff, Joerg

2016-07-01

The ESO Phase 3 process allows the upload, validation, storage, and publication of reduced data through the ESO Science Archive Facility. Since its introduction, 2 million data products have been archived and published; 80% of them are one-dimensional extracted and calibrated spectra. Central to Phase3 is the ESO science data product standard that defines metadata and data format of any product. This contribution describes the ESO data standard for 1d-spectra, its adoption by the reduction pipelines of selected instrument modes for in-house generation of reduced spectra, the enhanced archive legacy value. Archive usage statistics are provided.

SpecTracer: A Python-Based Interactive Solution for Echelle Spectra Reduction

NASA Astrophysics Data System (ADS)

Romero Matamala, Oscar Fernando; Petit, Véronique; Caballero-Nieves, Saida Maria

2018-01-01

SpecTracer is a newly developed interactive solution to reduce cross dispersed echelle spectra. The use of widgets saves the user the steep learning curves of currently available reduction software. SpecTracer uses well established image processing techniques based on IRAF to succesfully extract the stellar spectra. Comparisons with other reduction software, like IRAF, show comparable results, with the added advantages of ease of use, platform independence and portability. This tool can obtain meaningful scientific data and serve also as a training tool, especially for undergraduates doing research, in the procedure for spectroscopic analysis.

EPR study on gamma-irradiated fruits dehydrated via osmosis

NASA Astrophysics Data System (ADS)

Yordanov, N. D.; Aleksieva, K.

2007-06-01

The shape and time stability of the electron paramagnetic resonance (EPR) spectra of non- and γ-irradiated papaya, melon, cherry and fig samples dehydrated via osmosis are reported. It is shown that non-irradiated samples are generally EPR silent whereas γ-irradiated exhibit "sugar-like" EPR spectra. The recorded EPR spectra are monitored for a period of 7 months after irradiation (stored at low humidity and in the dark). The results suggest longer period of unambiguous identification of the radiation processing of osmose dehydrated fruits. Therefore, the Protocol EN 13708,2001 issued by CEN is fully applicable for the studied fruit samples.

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.

Algorithms for classification of astronomical object spectra

NASA Astrophysics Data System (ADS)

Wasiewicz, P.; Szuppe, J.; Hryniewicz, K.

2015-09-01

Obtaining interesting celestial objects from tens of thousands or even millions of recorded optical-ultraviolet spectra depends not only on the data quality but also on the accuracy of spectra decomposition. Additionally rapidly growing data volumes demands higher computing power and/or more efficient algorithms implementations. In this paper we speed up the process of substracting iron transitions and fitting Gaussian functions to emission peaks utilising C++ and OpenCL methods together with the NOSQL database. In this paper we implemented typical astronomical methods of detecting peaks in comparison to our previous hybrid methods implemented with CUDA.

[Preparation of a kind of SERS-active substrates for spot fast analysis].

PubMed

Ji, Nan; Li, Zhi-Shi; Zhao, Bing; Zou, Bo

2013-02-01

A kind of SERS-active substrates was prepared using chemical self-assembly method, aiming at spot fast analysis using portable Raman spectrometer. PDDA was first absorbed on the inner wall of vials, and then Ag colloids were assembled on the inner wall. UV-Vis spectra and Raman spectra of two kinds of blank vials were investigated and the transparent vials were thought to be better for SERS-vials. UV-Vis spectra were used to monitor the assembly process of Ag colloids. SERS activity of our substrates was characterized using p-ATP as probing molecules.

Characterization of dissolved organic matter in landfill leachate during the combined treatment process of air stripping, Fenton, SBR and coagulation

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

Liu, ZhiPing, E-mail: liulqs@163.com; Faculty of Urban Construction and Environmental Engineering, Chongqing University, Chongqing 400020; Wu, WenHui

Highlights: • DOM fractions spectra analysis during the whole treatment process. • Efficient method was achieved to remove organic matters in landfill leachate. • Molecular weight distribution and fractions were discussed. - Abstract: A combined treatment process of air stripping + Fenton + sequencing batch reactor (SBR)+ coagulation was performed to remove the pollutants in landfill leachate. Molecular weight (MW) distribution and fractions of dissolved organic matter (DOM) were discussed to study the characteristics. The experiment showed that the removal rate of chemical oxygen demand (COD), five day biological oxygen demand (BOD{sub 5}) and ammonia nitrogen (NH{sub 3}−N) by themore » combined process were 92.8%, 87.8% and 98.0%, respectively. Humic acid (HA) and fulvic acid (FA) were the main fractions in raw leachate with 81.8% of the total COD concentration, while hydrophilic organic matter (HyI) was the dominant fraction in the final effluent of the combined process with 63.5% of the total COD concentration. After the combined treatment process, the removal rate of DOM and fractions HA, FA, HyI were 91.9%, 97.1%, 95.8% and 71.7%, respectively. Organic matters of MW < 2 k and MW > 100 k were removed with 90.5% and 97.9% COD concentration after the treatment. The ultraviolet–visible spectra (UV–vis), Fourier transform infrared spectra (FTIR) and three-dimensional excitation-emission matrices spectra (EEMs) indicated that benzene materials and phenol compounds were preferentially removed in air stripping. High MW matters, aromatic rings, conjugated moieties and some functional groups were mainly removed by Fenton. While small MW fractions, carboxylic acids, alcohols and protein-like materials were preferentially biodegraded via SBR. Fulvic-like and humic-like materials were mainly destroyed via Fenton oxidation and coagulation.« less

Limited-angle multi-energy CT using joint clustering prior and sparsity regularization

NASA Astrophysics Data System (ADS)

Zhang, Huayu; Xing, Yuxiang

2016-03-01

In this article, we present an easy-to-implement Multi-energy CT scanning strategy and a corresponding reconstruction method, which facilitate spectral CT imaging by improving the data efficiency the number-of-energy- channel fold without introducing visible limited-angle artifacts caused by reducing projection views. Leveraging the structure coherence at different energies, we first pre-reconstruct a prior structure information image using projection data from all energy channels. Then, we perform a k-means clustering on the prior image to generate a sparse dictionary representation for the image, which severs as a structure information constraint. We com- bine this constraint with conventional compressed sensing method and proposed a new model which we referred as Joint Clustering Prior and Sparsity Regularization (CPSR). CPSR is a convex problem and we solve it by Alternating Direction Method of Multipliers (ADMM). We verify our CPSR reconstruction method with a numerical simulation experiment. A dental phantom with complicate structures of teeth and soft tissues is used. X-ray beams from three spectra of different peak energies (120kVp, 90kVp, 60kVp) irradiate the phantom to form tri-energy projections. Projection data covering only 75◦ from each energy spectrum are collected for reconstruction. Independent reconstruction for each energy will cause severe limited-angle artifacts even with the help of compressed sensing approaches. Our CPSR provides us with images free of the limited-angle artifact. All edge details are well preserved in our experimental study.

The effects of refraction on transit transmission spectroscopy: application to Earth-like exoplanets

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

Misra, Amit; Meadows, Victoria; Crisp, Dave, E-mail: amit0@astro.washington.edu

2014-09-01

We quantify the effects of refraction in transit transmission spectroscopy on spectral absorption features and on temporal variations that could be used to obtain altitude-dependent spectra for planets orbiting stars of different stellar types. We validate our model against altitude-dependent transmission spectra of the Earth from ATMOS and against lunar eclipse spectra from Pallé et al. We perform detectability studies to show the potential effects of refraction on hypothetical observations of Earth analogs with the James Webb Space Telescope NIRSPEC. Due to refraction, there will be a maximum tangent pressure level that can be probed during transit for each givenmore » planet-star system. We show that because of refraction, for an Earth-analog planet orbiting in the habitable zone of a Sun-like star only the top 0.3 bars of the atmosphere can be probed, leading to a decrease in the signal-to-noise ratio (S/N) of absorption features by 60%, while for an Earth-analog planet orbiting in the habitable zone of an M5V star it is possible to probe almost the entire atmosphere with minimal decreases in S/N. We also show that refraction can result in temporal variations in the transit transmission spectrum which may provide a way to obtain altitude-dependent spectra of exoplanet atmospheres. Additionally, the variations prior to ingress and subsequent to egress provide a way to probe pressures greater than the maximum tangent pressure that can be probed during transit. Therefore, probing the maximum range of atmospheric altitudes, and in particular the near-surface environment of an Earth-analog exoplanet, will require looking at out-of-transit refracted light in addition to the in-transit spectrum.« less

Electronic structure of the dilute magnetic semiconductor G a1 -xM nxP from hard x-ray photoelectron spectroscopy and angle-resolved photoemission

NASA Astrophysics Data System (ADS)

Keqi, A.; Gehlmann, M.; Conti, G.; Nemšák, S.; Rattanachata, A.; Minár, J.; Plucinski, L.; Rault, J. E.; Rueff, J. P.; Scarpulla, M.; Hategan, M.; Pálsson, G. K.; Conlon, C.; Eiteneer, D.; Saw, A. Y.; Gray, A. X.; Kobayashi, K.; Ueda, S.; Dubon, O. D.; Schneider, C. M.; Fadley, C. S.

2018-04-01

We have investigated the electronic structure of the dilute magnetic semiconductor (DMS) G a0.98M n0.02P and compared it to that of an undoped GaP reference sample, using hard x-ray photoelectron spectroscopy (HXPS) and hard x-ray angle-resolved photoemission spectroscopy (HARPES) at energies of about 3 keV. We present experimental data, as well as theoretical calculations, to understand the role of the Mn dopant in the emergence of ferromagnetism in this material. Both core-level spectra and angle-resolved or angle-integrated valence spectra are discussed. In particular, the HARPES experimental data are compared to free-electron final-state model calculations and to more accurate one-step photoemission theory. The experimental results show differences between G a0.98M n0.02P and GaP in both angle-resolved and angle-integrated valence spectra. The G a0.98M n0.02P bands are broadened due to the presence of Mn impurities that disturb the long-range translational order of the host GaP crystal. Mn-induced changes of the electronic structure are observed over the entire valence band range, including the presence of a distinct impurity band close to the valence-band maximum of the DMS. These experimental results are in good agreement with the one-step photoemission calculations and a prior HARPES study of G a0.97M n0.03As and GaAs [Gray et al., Nat. Mater. 11, 957 (2012), 10.1038/nmat3450], demonstrating the strong similarity between these two materials. The Mn 2 p and 3 s core-level spectra also reveal an essentially identical state in doping both GaAs and GaP.

Frequency Correction for MIRO Chirp Transformation Spectroscopy Spectrum

NASA Technical Reports Server (NTRS)

Lee, Seungwon

2012-01-01

This software processes the flyby spectra of the Chirp Transform Spectrometer (CTS) of the Microwave Instrument for Rosetta Orbiter (MIRO). The tool corrects the effect of Doppler shift and local-oscillator (LO) frequency shift during the flyby mode of MIRO operations. The frequency correction for CTS flyby spectra is performed and is integrated with multiple spectra into a high signal-to-noise averaged spectrum at the rest-frame RF frequency. This innovation also generates the 8 molecular line spectra by dividing continuous 4,096-channel CTS spectra. The 8 line spectra can then be readily used for scientific investigations. A spectral line that is at its rest frequency in the frame of the Earth or an asteroid will be observed with a time-varying Doppler shift as seen by MIRO. The frequency shift is toward the higher RF frequencies on approach, and toward lower RF frequencies on departure. The magnitude of the shift depends on the flyby velocity. The result of time-varying Doppler shift is that of an observed spectral line will be seen to move from channel to channel in the CTS spectrometer. The direction (higher or lower frequency) in the spectrometer depends on the spectral line frequency under consideration. In order to analyze the flyby spectra, two steps are required. First, individual spectra must be corrected for the Doppler shift so that individual spectra can be superimposed at the same rest frequency for integration purposes. Second, a correction needs to be applied to the CTS spectra to account for the LO frequency shifts that are applied to asteroid mode.

Identifying Ranges of Stellar Ages and Metallicities for Blue Supergiants in the Starburst Galaxy IC 10

NASA Astrophysics Data System (ADS)

Bordwell, Baylee; Ho, N.; Geha, M. C.; West, M.

2014-01-01

Dwarf galaxies transition from active star formation to relative quiescence after entering a dense environment such as a galaxy cluster. However, the mechanism behind this change is not fully understood. The problem is complicated by its heavy dependence on the initial conditions of the galaxy in question. To investigate the conditions of a galaxy prior to transition, we chose one of the best and nearest examples of a dwarf with active star formation, the Local Group member IC 10. We have obtained DEIMOS spectra of blue supergiants in this galaxy and determined the range of metallicities and ages for these stars using the equivalent width of the calcium triplet feature and isochrone fitting to photometry. By looking at the distribution of these metallicities in space and time we are able to gain insight into IC 10's recent evolutionary history and to get a clearer picture of the physical state of a dwarf galaxy prior to transition.

The origin and propagation of VVH primary cosmic ray particles

NASA Technical Reports Server (NTRS)

Blanford, G. E., Jr.; Friedlander, M. W.; Klarmann, J.; Walker, R. M.; Wefel, J. P.

1972-01-01

Several source spectra were constructed from combinations of 4- and s-process nuclei to match the observed charge spectrum of VVH particles. Their propagation was then followed, allowing for interactions and decay, and comparisons were made between the calculated near-earth spectra and those observed during high altitude balloon flights. None of the models gave good agreement with observations.

Intellectual Disabilities and Power Spectra Analysis during Sleep: A New Perspective on Borderline Intellectual Functioning

ERIC Educational Resources Information Center

Esposito, M.; Carotenuto, M.

2014-01-01

Background: The role of sleep in cognitive processes has been confirmed by a growing number of reports for all ages of life. Analysing sleep electroencephalogram (EEG) spectra may be useful to study cortical organisation in individuals with Borderline Intellectual Functioning (BIF), as seen in other disturbances even if it is not considered a…

THE EFFECT OF DIFFUSION ON THE PARTICLE SPECTRA IN PULSAR WIND NEBULAE

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

Vorster, M. J.; Moraal, H., E-mail: 12792322@nwu.ac.za

2013-03-01

A possible way to calculate particle spectra as a function of position in pulsar wind nebulae is to solve a Fokker-Planck transport equation. This paper presents numerical solutions to the transport equation with the processes of convection, diffusion, adiabatic losses, and synchrotron radiation included. In the first part of the paper, the steady-state version of the transport equation is solved as a function of position and energy. This is done to distinguish the various effects of the aforementioned processes on the solutions to the transport equation. The second part of the paper deals with a time-dependent solution to the transportmore » equation, specifically taking into account the effect of a moving outer boundary. The paper highlights the fact that diffusion can play a significant role in reducing the amount of synchrotron losses, leading to a modification in the expected particle spectra. These modified spectra can explain the change in the photon index of the synchrotron emission as a function of position. The solutions presented in this paper are not limited to pulsar wind nebulae, but can be applied to any similar central source system, e.g., globular clusters.« less

Erythrocyte depletion from bone marrow: performance evaluation after 50 clinical-scale depletions with Spectra Optia BMC.

PubMed

Kim-Wanner, Soo-Zin; Bug, Gesine; Steinmann, Juliane; Ajib, Salem; Sorg, Nadine; Poppe, Carolin; Bunos, Milica; Wingenfeld, Eva; Hümmer, Christiane; Luxembourg, Beate; Seifried, Erhard; Bonig, Halvard

2017-08-11

Red blood cell (RBC) depletion is a standard graft manipulation technique for ABO-incompatible bone marrow (BM) transplants. The BM processing module for Spectra Optia, "BMC", was previously introduced. We here report the largest series to date of routine quality data after performing 50 clinical-scale RBC-depletions. Fifty successive RBC-depletions from autologous (n = 5) and allogeneic (n = 45) BM transplants were performed with the Spectra Optia BMC apheresis suite. Product quality was assessed before and after processing for volume, RBC and leukocyte content; RBC-depletion and stem cell (CD34+ cells) recovery was calculated there from. Clinical engraftment data were collected from 26/45 allogeneic recipients. Median RBC removal was 98.2% (range 90.8-99.1%), median CD34+ cell recovery was 93.6%, minimum recovery being 72%, total product volume was reduced to 7.5% (range 4.7-23.0%). Products engrafted with expected probability and kinetics. Performance indicators were stable over time. Spectra Optia BMC is a robust and efficient technology for RBC-depletion and volume reduction of BM, providing near-complete RBC removal and excellent CD34+ cell recovery.

AGS a set of UNIX commands for neutron data reduction

NASA Astrophysics Data System (ADS)

Bastian, C.

1997-02-01

The output of a detector system recording neutron-induced nuclear reactions consists of a set of multichannel spectra and of scaler/counter values. These data must be reduced - i.e.. corrected and combined - to produce a clean energy spectrum of the reaction cross-section with a covariance estimate suitable for evaluation. The reduction process may be broken down into a sequence of operations. We present a set of reduction operations implemented as commands on a UNIX system. Every operation reads spectra from a file and appends results as new spectra to the same file. The binary file format AGS used thereby records the spectra as named entities including a set of neutron energy values and a corresponding set of values with their correlated and uncorrelated uncertainties.

Modelling Unsteady Wall Pressures Beneath Turbulent Boundary Layers

NASA Technical Reports Server (NTRS)

Ahn, B-K.; Graham, W. R.; Rizzi, S. A.

2004-01-01

As a structural entity of turbulence, hairpin vortices are believed to play a major role in developing and sustaining the turbulence process in the near wall region of turbulent boundary layers and may be regarded as the simplest conceptual model that can account for the essential features of the wall pressure fluctuations. In this work we focus on fully developed typical hairpin vortices and estimate the associated surface pressure distributions and their corresponding spectra. On the basis of the attached eddy model, we develop a representation of the overall surface pressure spectra in terms of the eddy size distribution. Instantaneous wavenumber spectra and spatial correlations are readily derivable from this representation. The model is validated by comparison of predicted wavenumber spectra and cross-correlations with existing emperical models and experimental data.

Some Results from Studies of Microwave Discharges in Liquid Heavy Hydrocarbons

NASA Astrophysics Data System (ADS)

Averin, K. A.; Lebedev, Yu. A.; Shakhatov, V. A.

2018-01-01

Some results from studies of microwave discharges in heavy hydrocarbons are presented. Microwave energy was introduced into liquid hydrocarbon via a coaxial line. The pressure above the liquid surface was equal to the atmospheric pressure. The discharge was ignited in a mixture of argon and hydrocarbon vapor. Argon was supplied through a channel in the central conductor of the coaxial line. The emission spectra of discharges in different liquid hydrocarbons were studied. It is shown that the emission spectra mainly consist of sequences of Swan bands, while radiation of other plasma components is on the noise level. Spectra of plasma emission are presented for discharges in liquid n-heptane, nefras, and C-9 oil used to produce chemical fibers. The rotational (gas) and vibrational temperatures are determined by processing the observed spectra.

Interstellar lines in high resolution IUE spectra. Part 1: Groningen data reduction package and technical results

NASA Astrophysics Data System (ADS)

Gilra, D. P.; Pwa, T. H.; Arnal, E. M.; de Vries, J.

1982-06-01

In order to process and analyze high resolution IUE data on a large number of interstellar lines in a large number of images for a large number of stars, computer programs were developed for 115 lines in the short wavelength range and 40 in the long wavelength range. Programs include extraction, processing, plotting, averaging, and profile fitting. Wavelength calibration in high resolution spectra, fixed pattern noise, instrument profile and resolution, and the background problem in the region where orders are crowding are discussed. All the expected lines are detected in at least one spectrum.

Recombination processes in quantum well lasers with superlattice barriers

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

Blood, P.; Fletcher, E.D.; Foxon, C.T.

1989-12-04

Spontaneous emission spectra from GaAs quantum well lasers grown by molecular beam epitaxy show that the radiative recombination rate in (AlAs)(GaAs) superlattice barriers is greater than in alloy barriers of the same average composition ({ital x}=0.25) due to reduction in effective gap by superlattice effects. Measurements of emission spectra as functions of temperature show that these radiative processes account for a significant part of the temperature variation of the threshold current and we estimate that the nonradiative lifetime in the superlattice barriers is an order of magnitude longer than in alloy barriers grown under similar conditions.

An integrated experimental and first-principles computational study of carbon dioxide mineral carbonation reactions in olivine and serpentine

NASA Astrophysics Data System (ADS)

Gormley, Deirdre Marie

This dissertation is a unique integration of experimental and theoretical methods. The central issue that is being addressed is to find a long term and economically viable solution to the disposal of carbon dioxide gas from coal power plants. Mineral carbonation reactions have emerged as a permanent solution to the well-known "Greenhouse Gas" issue. Our group here at ASU along with groups at Los Alamos National Laboratory (LANL), National Energy Technology Laboratory (NETL), Pennsylvania State in Utah (SAIC), and the Albany Research Center (ARC) comprise the working group managed by the US Department of Energy (DOE). We have been collaborating to develop a fundamental understanding of the carbonation reactions of candidate minerals which will ultimately be used to develop a pilot plant process. Two of the candidate minerals used in mineral sequestration processes are forsterite (olivine) and lizardite (serpentine). Both candidates require pre-treatment prior to reaction with carbon dioxide. Forsterite requires attrition (grinding), while lizardite requires a pre-heat treatment (dehydroxylation) step which removes chemically bound water. In Chapter 3 of this thesis, the thermodynamic properties of seven primary oxides involved in reactions with forsterite and lizardite are compared. A novel method was developed using a theoretical molecular quantum physics approach which reproduced experimental results with great accuracy. This method can now be used for other systems where experimental thermodynamic data is unavailable. In Chapters 4 and 5, the dehydroxylation mechanism for lizardite is studied using theoretical models in conjunction with experimental results. A possible mechanism for the dehydroxylation pathway is suggested. This long-awaited result may provide new insight regarding carbonation reactions in lizardite. Chapters 6 and 7 explore the carbonation reactions in forsterite. With the help of high resolution electron microscopy images and extremely large, 10,000 atom models, we have gained new understanding of the reaction layer on the surface of the forsterite crystal. Several computer codes were tested for calculations of electron energy loss near edge spectra, as comparison with experimental electron energy loss spectra, and a reliable strategy for calculation has been suggested. The electron energy loss results have enhanced our knowledge of the forsterite reaction layer.

Retinal image quality and visual stimuli processing by simulation of partial eye cataract

NASA Astrophysics Data System (ADS)

Ozolinsh, Maris; Danilenko, Olga; Zavjalova, Varvara

2016-10-01

Visual stimuli were demonstrated on a 4.3'' mobile phone screen inside a "Virtual Reality" adapter that allowed separation of the left and right eye visual fields. Contrast of the retina image thus can be controlled by the image on the phone screen and parallel to that at appropriate geometry by the AC voltage applied to scattering PDLC cell inside the adapter. Such optical pathway separation allows to demonstrate to both eyes spatially variant images, that after visual binocular fusion acquire their characteristic indications. As visual stimuli we used grey and different color (two opponent components to vision - red-green in L*a*b* color space) spatially periodical stimuli for left and right eyes; and with spatial content that by addition or subtraction resulted as clockwise or counter clockwise slanted Gabor gratings. We performed computer modeling with numerical addition or subtraction of signals similar to processing in brain via stimuli input decomposition in luminance and color opponency components. It revealed the dependence of the perception psychophysical equilibrium point between clockwise or counter clockwise perception of summation on one eye image contrast and color saturation, and on the strength of the retinal aftereffects. Existence of a psychophysical equilibrium point in perception of summation is only in the presence of a prior adaptation to a slanted periodical grating and at the appropriate slant orientation of adaptation grating and/or at appropriate spatial grating pattern phase according to grating nods. Actual observer perception experiments when one eye images were deteriorated by simulated cataract approved the shift of mentioned psychophysical equilibrium point on the degree of artificial cataract. We analyzed also the mobile devices stimuli emission spectra paying attention to areas sensitive to macula pigments absorption spectral maxima and blue areas where the intense irradiation can cause in abnormalities in periodic melatonin regeneration and deviations in regular circadian rhythms. Therefore participants in vision studies using "Virtual Reality" appliances with fixed vision fields and emitting a spike liked spectral bands (on basis of OLED and AMOLED diodes) different from spectra of ambient illuminators should be accordingly warned about potential health risks.

Weighted image de-fogging using luminance dark prior

NASA Astrophysics Data System (ADS)

Kansal, Isha; Kasana, Singara Singh

2017-10-01

In this work, the weighted image de-fogging process based upon dark channel prior is modified by using luminance dark prior. Dark channel prior estimates the transmission by using three colour channels whereas luminance dark prior does the same by making use of only Y component of YUV colour space. For each pixel in a patch of ? size, the luminance dark prior uses ? pixels, rather than ? pixels used in DCP technique, which speeds up the de-fogging process. To estimate the transmission map, weighted approach based upon difference prior is used which mitigates halo artefacts at the time of transmission estimation. The major drawback of weighted technique is that it does not maintain the constancy of the transmission in a local patch even if there are no significant depth disruptions, due to which the de-fogged image looks over smooth and has low contrast. Apart from this, in some images, weighted transmission still carries less visible halo artefacts. Therefore, Gaussian filter is used to blur the estimated weighted transmission map which enhances the contrast of de-fogged images. In addition to this, a novel approach is proposed to remove the pixels belonging to bright light source(s) during the atmospheric light estimation process based upon histogram of YUV colour space. To show the effectiveness, the proposed technique is compared with existing techniques. This comparison shows that the proposed technique performs better than the existing techniques.

Cloudy Solar Software - Enhanced Capabilities for Finding, Pre-processing, and Visualizing Solar Data

NASA Astrophysics Data System (ADS)

Istvan Etesi, Laszlo; Tolbert, K.; Schwartz, R.; Zarro, D.; Dennis, B.; Csillaghy, A.

2010-05-01

In our project "Extending the Virtual Solar Observatory (VSO)” we have combined some of the features available in Solar Software (SSW) to produce an integrated environment for data analysis, supporting the complete workflow from data location, retrieval, preparation, and analysis to creating publication-quality figures. Our goal is an integrated analysis experience in IDL, easy-to-use but flexible enough to allow more sophisticated procedures such as multi-instrument analysis. To that end, we have made the transition from a locally oriented setting where all the analysis is done on the user's computer, to an extended analysis environment where IDL has access to services available on the Internet. We have implemented a form of Cloud Computing that uses the VSO search and a new data retrieval and pre-processing server (PrepServer) that provides remote execution of instrument-specific data preparation. We have incorporated the interfaces to the VSO search and the PrepServer into an IDL widget (SHOW_SYNOP) that provides user-friendly searching and downloading of raw solar data and optionally sends search results for pre-processing to the PrepServer prior to downloading the data. The raw and pre-processed data can be displayed with our plotting suite, PLOTMAN, which can handle different data types (light curves, images, and spectra) and perform basic data operations such as zooming, image overlays, solar rotation, etc. PLOTMAN is highly configurable and suited for visual data analysis and for creating publishable figures. PLOTMAN and SHOW_SYNOP work hand-in-hand for a convenient working environment. Our environment supports a growing number of solar instruments that currently includes RHESSI, SOHO/EIT, TRACE, SECCHI/EUVI, HINODE/XRT, and HINODE/EIS.

Tetrabenzoporphyrin and -mono-, -cis-di- and Tetrabenzotriazaporphyrin Derivatives: Electrochemical and Spectroscopic Implications of meso CH Group Replacement with Nitrogen.

PubMed

van As, Adele; Joubert, Chris C; Buitendach, Blenerhassitt E; Erasmus, Elizabeth; Conradie, Jeanet; Cammidge, Andrew N; Chambrier, Isabelle; Cook, Michael J; Swarts, Jannie C

2015-06-01

Nonperipherally hexyl-substituted metal-free tetrabenzoporphyrin (2H-TBP, 1a) tetrabenzomonoazaporphyrin (2H-TBMAP, 2a), tetrabenzo-cis-diazaporphyrin (2H-TBDAP, 3a), tetrabenzotriazaporphyrin (2H-TBTAP, 4a), and phthalocyanine (2H-Pc, 5a), as well as their copper complexes (1b-5b), were synthesized. As the number of meso nitrogen atoms increases from zero to four, λmax of the Q-band absorption peak becomes red-shifted by almost 100 nm, and extinction coefficients increased at least threefold. Simultaneously the blue-shifted Soret (UV) band substantially decreased in intensity. These changes were related to the relative electron-density of each macrocycle expressed as the group electronegativity sum of all meso N and CH atom groups, ∑χR. X-ray photoelectron spectroscopy differentiated between the three different types of macrocyclic nitrogen atoms (the Ninner, (NH)inner, and Nmeso) in the metal-free complexes. Binding energies of the Nmeso and Ninner,Cu atoms in copper chelates could not be resolved. Copper insertion lowered especially the cathodic redox potentials, while all four observed redox processes occurred at larger potentials as the number of meso nitrogens increased. Computational chemical methods using density functional theory confirmed 1b to exhibit a Cu(II) reduction prior to ring-based reductions, while for 2b, Cu(II) reduction is the first reductive step only if the nonperipheral substituents are hydrogen. When they are methyl groups, it is the second reduction process; when they are ethyl, propyl, or hexyl, it becomes the third reductive process. Spectro-electrochemical measurements showed redox processes were associated with a substantial change in intensity of at least two main absorbances (the Q and Soret bands) in the UV spectra of these compounds.

ELM: AN ALGORITHM TO ESTIMATE THE ALPHA ABUNDANCE FROM LOW-RESOLUTION SPECTRA

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

Bu, Yude; Zhao, Gang; Kumar, Yerra Bharat

We have investigated a novel methodology using the extreme learning machine (ELM) algorithm to determine the α abundance of stars. Applying two methods based on the ELM algorithm—ELM+spectra and ELM+Lick indices—to the stellar spectra from the ELODIE database, we measured the α abundance with a precision better than 0.065 dex. By applying these two methods to the spectra with different signal-to-noise ratios (S/Ns) and different resolutions, we found that ELM+spectra is more robust against degraded resolution and ELM+Lick indices is more robust against variation in S/N. To further validate the performance of ELM, we applied ELM+spectra and ELM+Lick indices to SDSSmore » spectra and estimated α abundances with a precision around 0.10 dex, which is comparable to the results given by the SEGUE Stellar Parameter Pipeline. We further applied ELM to the spectra of stars in Galactic globular clusters (M15, M13, M71) and open clusters (NGC 2420, M67, NGC 6791), and results show good agreement with previous studies (within 1σ). A comparison of the ELM with other widely used methods including support vector machine, Gaussian process regression, artificial neural networks, and linear least-squares regression shows that ELM is efficient with computational resources and more accurate than other methods.« less

Clustering and Filtering Tandem Mass Spectra Acquired in Data-Independent Mode

NASA Astrophysics Data System (ADS)

Pak, Huisong; Nikitin, Frederic; Gluck, Florent; Lisacek, Frederique; Scherl, Alexander; Muller, Markus

2013-12-01

Data-independent mass spectrometry activates all ion species isolated within a given mass-to-charge window ( m/z) regardless of their abundance. This acquisition strategy overcomes the traditional data-dependent ion selection boosting data reproducibility and sensitivity. However, several tandem mass (MS/MS) spectra of the same precursor ion are acquired during chromatographic elution resulting in large data redundancy. Also, the significant number of chimeric spectra and the absence of accurate precursor ion masses hamper peptide identification. Here, we describe an algorithm to preprocess data-independent MS/MS spectra by filtering out noise peaks and clustering the spectra according to both the chromatographic elution profiles and the spectral similarity. In addition, we developed an approach to estimate the m/z value of precursor ions from clustered MS/MS spectra in order to improve database search performance. Data acquired using a small 3 m/z units precursor mass window and multiple injections to cover a m/z range of 400-1400 was processed with our algorithm. It showed an improvement in the number of both peptide and protein identifications by 8 % while reducing the number of submitted spectra by 18 % and the number of peaks by 55 %. We conclude that our clustering method is a valid approach for data analysis of these data-independent fragmentation spectra. The software including the source code is available for the scientific community.

Multiple neutral alkali halide attachments onto oligosaccharides in electrospray ionization mass spectrometry

NASA Astrophysics Data System (ADS)

Striegel, André M.; Timpa, Judy D.; Piotrowiak, Piotr; Cole, Richard B.

1997-03-01

Oligosaccharides perform essential functions in a variety of biological and agricultural processes. Recent approaches to characterization of these molecules by mass spectrometry have utilized mainly soft-ionization methods such as electrospray ionization (ESI) and thermospray (TS), as well as fast atom bombardment (FAB). The behavior of a series of maltooligosaccharides with [alpha]-(1 --> 4) linkages, maltose (G2) through maltoheptaose (G7), under ESI conditions, has been investigated here. The oligosaccharides were dissolved in N,N-dimethylacetamide containing lithium chloride (DMAc/LiCl) prior to analysis by ESI-MS. A highly unusual feature, evident in all mass spectra obtained using this solvent system, was the presence of multiple [`]neutral' salt attachments onto lithium adducts of the sugars. Resultant ions took the form of [Gx + Li + nLiCl+, where n may reach a value as high as eight. Compared to LiCl, the propensity for alkali halide attachment using other alkali chlorides or lithium halides was greatly reduced. An investigation of this phenomenon is presented in which the organic and inorganic portions of the employed solvent were systematically varied, and semi-empirical computer modeling was performed to better understand lithium coordination by the sugars.

Deconvolving instrumental and intrinsic broadening in core-shell x-ray spectroscopies

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

Fister, T. T.; Seidler, G. T.; Rehr, J. J.

2007-05-01

Intrinsic and experimental mechanisms frequently lead to broadening of spectral features in core-shell spectroscopies. For example, intrinsic broadening occurs in x-ray absorption spectroscopy (XAS) measurements of heavy elements where the core-hole lifetime is very short. On the other hand, nonresonant x-ray Raman scattering (XRS) and other energy loss measurements are more limited by instrumental resolution. Here, we demonstrate that the Richardson-Lucy (RL) iterative algorithm provides a robust method for deconvolving instrumental and intrinsic resolutions from typical XAS and XRS data. For the K-edge XAS of Ag, we find nearly complete removal of {approx}9.3 eV full width at half maximum broadeningmore » from the combined effects of the short core-hole lifetime and instrumental resolution. We are also able to remove nearly all instrumental broadening in an XRS measurement of diamond, with the resulting improved spectrum comparing favorably with prior soft x-ray XAS measurements. We present a practical methodology for implementing the RL algorithm in these problems, emphasizing the importance of testing for stability of the deconvolution process against noise amplification, perturbations in the initial spectra, and uncertainties in the core-hole lifetime.« less

New application of two Antarctic macroalgae Palmaria decipiens and Desmarestia menziesii in the synthesis of gold and silver nanoparticles

NASA Astrophysics Data System (ADS)

González-Ballesteros, N.; González-Rodríguez, J. B.; Rodríguez-Argüelles, M. C.; Lastra, M.

2018-03-01

In this study, two Antarctic macroalgae (Rhodophyta Palmaria decipiens and Phaeophyta Desmarestia menziessi) were selected in order to report their use for the biosynthesis of nanomaterials. Two aqueous extracts of the macroalgae were prepared and their reducing activity, total phenolic content and DPPH scavenging activity were determined, showing that brown seaweed has higher antioxidant activity than red seaweed. Aqueous extracts were used as an eco-friendly, one-pot synthetic route to obtain gold and silver nanoparticles acting both as reducing and stabilizing agents. The nanoparticles obtained were characterized by UV-Vis spectroscopy and Transmission electron microscopy (TEM), demonstrating the formation of gold and silver nanoparticles with mean diameters of 36.8 ± 5.3 and 11.5 ± 3.3 nm for Au@PD and Au@DM and 7.0 ± 1.2 nm and 17.8 ± 2.6 nm in the case of Ag@PD and Ag@DM. Lastly, functional groups of the biomolecules present in the extracts were characterized by Fourier transform infrared spectra (FTIR) prior to, and after, the synthesis of the nanoparticles, in order to obtain information about the biomolecules involved in the reducing and stabilization process.

Item Memory, Context Memory and the Hippocampus: fMRI Evidence

ERIC Educational Resources Information Center

Rugg, Michael D.; Vilberg, Kaia L.; Mattson, Julia T.; Yu, Sarah S.; Johnson, Jeffrey D.; Suzuki, Maki

2012-01-01

Dual-process models of recognition memory distinguish between the retrieval of qualitative information about a prior event (recollection), and judgments of prior occurrence based on an acontextual sense of familiarity. fMRI studies investigating the neural correlates of memory encoding and retrieval conducted within the dual-process framework have…

7 CFR 52.22 - Report of inspection results prior to issuance of formal report.

Code of Federal Regulations, 2010 CFR

2010-01-01

... 7 Agriculture 2 2010-01-01 2010-01-01 false Report of inspection results prior to issuance of... MARKETING SERVICE (Standards, Inspections, Marketing Practices), DEPARTMENT OF AGRICULTURE REGULATIONS AND STANDARDS UNDER THE AGRICULTURAL MARKETING ACT OF 1946 PROCESSED FRUITS AND VEGETABLES, PROCESSED PRODUCTS...

Application of CRAFT in two-dimensional NMR data processing.

PubMed

Krishnamurthy, Krish; Sefler, Andrea M; Russell, David J

2017-03-01

Two-dimensional (2D) data are typically truncated in both dimensions, but invariably and severely so in the indirect dimension. These truncated FIDs and/or interferograms are extensively zero filled, and Fourier transformation of such zero-filled data is always preceded by a rapidly decaying apodization function. Hence, the frequency line width in the spectrum (at least parallel to the evolution dimension) is almost always dominated by the apodization function. Such apodization-driven line broadening in the indirect (t 1 ) dimension leads to the lack of clear resolution of cross peaks in the 2D spectrum. Time-domain analysis (i.e. extraction of frequency, amplitudes, line width, and phase parameters directly from the FID, in this case via Bayesian modeling into a tabular format) of NMR data is another approach for spectral resonance characterization and quantification. The recently published complete reduction to amplitude frequency table (CRAFT) technique converts the raw FID data (i.e. time-domain data) into a table of frequencies, amplitudes, decay rate constants, and phases. CRAFT analyses of time-domain data require minimal or no apodization prior to extraction of the four parameters. We used the CRAFT processing approach for the decimation of the interferograms and compared the results from a variety of 2D spectra against conventional processing with and without linear prediction. The results show that use of the CRAFT technique to decimate the t 1 interferograms yields much narrower spectral line width of the resonances, circumventing the loss of resolution due to apodization. Copyright © 2016 John Wiley & Sons, Ltd. Copyright © 2016 John Wiley & Sons, Ltd.

Preparation and Characterization of Dabco (1,4-Diazabicyclo [2.2.2]octane) modified bentonite: Application for Congo red removal

NASA Astrophysics Data System (ADS)

Taher, Tarmizi; Rohendi, Dedi; Mohadi, Risfidian; Lesbani, Aldes

2018-01-01

Natural bentonite provided from Sarolangun deposit was modified with 1,4-Diazabicyclo[2.2.2]octane (Dabco) to form a new class of porous material. Prior further modification, the natural bentonite was cleaned up and activated by NaCl to remove the impurities and increase the bentonite nature. Dabco modified bentonite (Dabco-bent) was prepared by exchanging the inorganic cation placed in the interlayer space of the montmorillonite mineral structure with the 0.01 M Dabco1+ at pH 6. The modified bentonite products were characterized using X-Ray powder diffraction and FT-IR to monitor the change of the bentonite crystallinity and function group due to the modification process. The XRD result confirmed that during the modification process, the d(001) of smectite peak at 2q around 6° was shifted. After the modification, the d(001) reflection of the montmorillonite interlayer was shifted 0.36° to the left indicating that the interlayer space of the montmorillonite has been expanded during the modification process. The FTIR spectra of Dabco modified bentonite exhibit no significantly different with the host bentonite. However, the presence of the new band at the wavenumber around 3000 and 2800 cm-1 indicates that the Dabco molecule has been successfully inserted to the bentonite molecule. The Congo red adsorption experiment was performed onto Dabco-bent product by batch technique. The experiment data described that kinetic model for Congo red adsorption onto Dabco-bent was adequately followed the second-order kinetic model and well described by Freundlich adsorption isotherm model.

PTF13efv—AN OUTBURST 500 DAYS PRIOR TO THE SNHUNT 275 EXPLOSION AND ITS RADIATIVE EFFICIENCY

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

Ofek, E. O.; Strotjohann, N.-L.; Rubin, A.

The progenitors of some supernovae (SNe) exhibit outbursts with super-Eddington luminosities prior to their final explosions. This behavior is common among SNe IIn, but the driving mechanisms of these precursors are not yet well-understood. SNHunt 275 was announced as a possible new SN during 2015 May. Here we report on pre-explosion observations of the location of this event by the Palomar Transient Factory (PTF) and report the detection of a precursor about 500 days prior to the 2015 May activity (PTF 13efv). The observed velocities in the 2015 transient and its 2013 precursor absorption spectra are low (1000–2000 km s{supmore » −1}), so it is not clear yet if the recent activity indeed marks the final disruption of the progenitor. Regardless of the nature of this event, we use the PTF photometric and spectral observations, as well as Swift -UVOT observations, to constrain the efficiency of the radiated energy relative to the total kinetic energy of the precursor. We find that, using an order-of-magnitude estimate and under the assumption of spherical symmetry, the ratio of the radiated energy to the kinetic energy is in the range of 4 × 10{sup −2} to 3.4 × 10{sup 3}.« less

Mechanism for the Excited-State Multiple Proton Transfer Process of Dihydroxyanthraquinone Chromophores.

PubMed

Zhou, Qiao; Du, Can; Yang, Li; Zhao, Meiyu; Dai, Yumei; Song, Peng

2017-06-22

The single and dual cooperated proton transfer dynamic process in the excited state of 1,5-dihydroxyanthraquinone (1,5-DHAQ) was theoretically investigated, taking solvent effects (ethanol) into account. The absorption and fluorescence spectra were simulated, and dual fluorescence exhibited, which is consistent with previous experiments. Analysis of the calculated IR and Raman vibration spectra reveals that the intramolecular hydrogen bonding interactions (O 20 -H 21 ···O 24 and O 22 -H 23 ···O 25 ) are strengthened following the excited proton transfer process. Finally, by constructing the potential energy surfaces of the ground state, first excited singlet state, and triplet state, the mechanism of the intramolecular proton transfer of 1,5-DHAQ can be revealed.

Simultaneous retrieval of atmospheric CO2 and light path modification from space-based spectroscopic observations of greenhouse gases: methodology and application to GOSAT measurements over TCCON sites.

PubMed

Oshchepkov, Sergey; Bril, Andrey; Yokota, Tatsuya; Yoshida, Yukio; Blumenstock, Thomas; Deutscher, Nicholas M; Dohe, Susanne; Macatangay, Ronald; Morino, Isamu; Notholt, Justus; Rettinger, Markus; Petri, Christof; Schneider, Matthias; Sussman, Ralf; Uchino, Osamu; Velazco, Voltaire; Wunch, Debra; Belikov, Dmitry

2013-02-20

This paper presents an improved photon path length probability density function method that permits simultaneous retrievals of column-average greenhouse gas mole fractions and light path modifications through the atmosphere when processing high-resolution radiance spectra acquired from space. We primarily describe the methodology and retrieval setup and then apply them to the processing of spectra measured by the Greenhouse gases Observing SATellite (GOSAT). We have demonstrated substantial improvements of the data processing with simultaneous carbon dioxide and light path retrievals and reasonable agreement of the satellite-based retrievals against ground-based Fourier transform spectrometer measurements provided by the Total Carbon Column Observing Network (TCCON).

A computer program to predict rotor rotational noise of a stationary rotor from blade loading coefficient

NASA Technical Reports Server (NTRS)

Ramakrishnan, R.; Randall, D.; Hosier, R. N.

1976-01-01

The programing language used is FORTRAN IV. A description of all main and subprograms is provided so that any user possessing a FORTRAN compiler and random access capability can adapt the program to his facility. Rotor blade surface-pressure spectra can be used by the program to calculate: (1) blade station loading spectra, (2) chordwise and/or spanwise integrated blade-loading spectra, and (3) far-field rotational noise spectra. Any of five standard inline functions describing the chordwise distribution of the blade loading can be chosen in order to study parametrically the acoustic predictions. The program output consists of both printed and graphic descriptions of the blade-loading coefficient spectra and far-field acoustic spectrum. The results may also be written on binary file for future processing. Examples of the application of the program along with a description of the rotational noise prediction theory on which the program is based are also provided.

Evidence for Secondary Emission as the Origin of Hard Spectra in TeV Blazars

NASA Astrophysics Data System (ADS)

Zheng, Y. G.; Kang, T.

2013-02-01

We develop a model for the possible origin of hard, very high energy (VHE) spectra from a distant blazar. In the model, both the primary photons produced in the source and secondary photons produced outside it contribute to the observed high-energy γ-ray emission. That is, the primary photons are produced through the synchrotron self-Compton process, and the secondary photons are produced through high-energy proton interactions with background photons along the line of sight. We apply the model to a characteristic case of VHE γ-ray emission in the distant blazar 1ES 1101-232. Assuming suitable electron and proton spectra, we obtain excellent fits to the observed spectra of this blazar. This indicated that the surprisingly low attenuation of the high-energy γ-rays, especially the shape of the VHE γ-ray tail of the observed spectra, can be explained by secondary γ-rays produced in interactions of cosmic-ray protons with background photons in intergalactic space.

Electron and fluorescence spectra of a water molecule irradiated by an x-ray free-electron laser pulse

NASA Astrophysics Data System (ADS)

Schäfer, Julia M.; Inhester, Ludger; Son, Sang-Kil; Fink, Reinhold F.; Santra, Robin

2018-05-01

With the highly intense x-ray light generated by x-ray free-electron lasers (XFELs), molecular samples can be ionized many times in a single pulse. Here we report on a computational study of molecular spectroscopy at the high x-ray intensity provided by XFELs. Calculated photoelectron, Auger electron, and x-ray fluorescence spectra are presented for a single water molecule that reaches many electronic hole configurations through repeated ionization steps. The rich details shown in the spectra depend on the x-ray pulse parameters in a nonintuitive way. We discuss how the observed trends can be explained by the competition of microscopic electronic transition processes. A detailed comparison between spectra calculated within the independent-atom model and within the molecular-orbital framework highlights the chemical sensitivity of the spectral lines of multiple-hole configurations. Our results demonstrate how x-ray multiphoton ionization-related effects such as charge-rearrangement-enhanced x-ray ionization of molecules and frustrated absorption manifest themselves in the electron and fluorescence spectra.

ANNA: A Convolutional Neural Network Code for Spectroscopic Analysis

NASA Astrophysics Data System (ADS)

Lee-Brown, Donald; Anthony-Twarog, Barbara J.; Twarog, Bruce A.

2018-01-01

We present ANNA, a Python-based convolutional neural network code for the automated analysis of stellar spectra. ANNA provides a flexible framework that allows atmospheric parameters such as temperature and metallicity to be determined with accuracies comparable to those of established but less efficient techniques. ANNA performs its parameterization extremely quickly; typically several thousand spectra can be analyzed in less than a second. Additionally, the code incorporates features which greatly speed up the training process necessary for the neural network to measure spectra accurately, resulting in a tool that can easily be run on a single desktop or laptop computer. Thus, ANNA is useful in an era when spectrographs increasingly have the capability to collect dozens to hundreds of spectra each night. This talk will cover the basic features included in ANNA and demonstrate its performance in two use cases: an open cluster abundance analysis involving several hundred spectra, and a metal-rich field star study. Applicability of the code to large survey datasets will also be discussed.

Atmospheric circulations required for thick high-altitude clouds and featureless transit spectra

NASA Astrophysics Data System (ADS)

Wang, H.; Wordsworth, R. D.

2017-12-01

The transmission spectra of exoplanet GJ 1214b and GJ 436b are featureless as measured by current instruments. According to the measured density of these planets, we have reason to believe these planets have atmospheres, and the spectroscopy features of the atmospheres are unexpectedly not shown in the transit spectra. An explanation is high-altitude clouds or hazes are optically thick enough to make the transit spectra flat in the current observed wavelength range. We analyze the atmospheric circulations and vertical mixing that are crucial for the possible existence of the thick high-altitude clouds. We perform a series of GCM simulations with different atmospheric compositions and planetary parameters to reveal the conditions that are required for showing featureless spectra, and study the dynamical processes. We also study the role of cloud particles with different sizes, compositions and spectral characteristics with a radiative transfer model and cloud physics models. Varying the compositions and sizes of the cloud particles results in different requirements for the atmospheric circulations.

Fluorescence background removal method for biological Raman spectroscopy based on empirical mode decomposition.

PubMed

Leon-Bejarano, Maritza; Dorantes-Mendez, Guadalupe; Ramirez-Elias, Miguel; Mendez, Martin O; Alba, Alfonso; Rodriguez-Leyva, Ildefonso; Jimenez, M

2016-08-01

Raman spectroscopy of biological tissue presents fluorescence background, an undesirable effect that generates false Raman intensities. This paper proposes the application of the Empirical Mode Decomposition (EMD) method to baseline correction. EMD is a suitable approach since it is an adaptive signal processing method for nonlinear and non-stationary signal analysis that does not require parameters selection such as polynomial methods. EMD performance was assessed through synthetic Raman spectra with different signal to noise ratio (SNR). The correlation coefficient between synthetic Raman spectra and the recovered one after EMD denoising was higher than 0.92. Additionally, twenty Raman spectra from skin were used to evaluate EMD performance and the results were compared with Vancouver Raman algorithm (VRA). The comparison resulted in a mean square error (MSE) of 0.001554. High correlation coefficient using synthetic spectra and low MSE in the comparison between EMD and VRA suggest that EMD could be an effective method to remove fluorescence background in biological Raman spectra.

On-line monitoring of the crystallization process: relationship between crystal size and electrical impedance spectra

NASA Astrophysics Data System (ADS)

Zhao, Yanlin; Yao, Jun; Wang, Mi

2016-07-01

On-line monitoring of crystal size in the crystallization process is crucial to many pharmaceutical and fine-chemical industrial applications. In this paper, a novel method is proposed for the on-line monitoring of the cooling crystallization process of L-glutamic acid (LGA) using electrical impedance spectroscopy (EIS). The EIS method can be used to monitor the growth of crystal particles relying on the presence of an electrical double layer on the charged particle surface and the polarization of double layer under the excitation of alternating electrical field. The electrical impedance spectra and crystal size were measured on-line simultaneously by an impedance analyzer and focused beam reflectance measurement (FBRM), respectively. The impedance spectra were analyzed using the equivalent circuit model and the equivalent circuit elements in the model can be obtained by fitting the experimental data. Two equivalent circuit elements, including capacitance (C 2) and resistance (R 2) from the dielectric polarization of the LGA solution and crystal particle/solution interface, are in relation with the crystal size. The mathematical relationship between the crystal size and the equivalent circuit elements can be obtained by a non-linear fitting method. The function can be used to predict the change of crystal size during the crystallization process.

Comparative study on ATR-FTIR calibration models for monitoring solution concentration in cooling crystallization

NASA Astrophysics Data System (ADS)

Zhang, Fangkun; Liu, Tao; Wang, Xue Z.; Liu, Jingxiang; Jiang, Xiaobin

2017-02-01

In this paper calibration model building based on using an ATR-FTIR spectroscopy is investigated for in-situ measurement of the solution concentration during a cooling crystallization process. The cooling crystallization of L-glutamic Acid (LGA) as a case is studied here. It was found that using the metastable zone (MSZ) data for model calibration can guarantee the prediction accuracy for monitoring the operating window of cooling crystallization, compared to the usage of undersaturated zone (USZ) spectra for model building as traditionally practiced. Calibration experiments were made for LGA solution under different concentrations. Four candidate calibration models were established using different zone data for comparison, by using a multivariate partial least-squares (PLS) regression algorithm for the collected spectra together with the corresponding temperature values. Experiments under different process conditions including the changes of solution concentration and operating temperature were conducted. The results indicate that using the MSZ spectra for model calibration can give more accurate prediction of the solution concentration during the crystallization process, while maintaining accuracy in changing the operating temperature. The primary reason of prediction error was clarified as spectral nonlinearity for in-situ measurement between USZ and MSZ. In addition, an LGA cooling crystallization experiment was performed to verify the sensitivity of these calibration models for monitoring the crystal growth process.

Processing of Presolar Grains around Post-Asymptotic Giant Branch Stars: Silicon Carbide as the Carrier of the 21 Micron Feature

NASA Astrophysics Data System (ADS)

Speck, Angela K.; Hofmeister, Anne M.

2004-01-01

Some proto-planetary nebulae (PPNs) exhibit an enigmatic feature in their infrared spectra at ~21 μm. This feature is not seen in the spectra of either the precursors to PPNs, the asymptotic giant branch (AGB) stars, or the successors of PPNs, ``normal'' planetary nebulae (PNs). However, the 21 μm feature has been seen in the spectra of PNs with Wolf-Rayet central stars. Therefore, the carrier of this feature is unlikely to be a transient species that only exists in the PPN phase. This feature has been attributed to various molecular and solid-state species, none of which satisfy all constraints, although titanium carbide (TiC) and polycyclic aromatic hydrocarbons (PAHs) have seemed the most viable. We present new laboratory data for silicon carbide (SiC) and show that it has a spectral feature that is a good candidate for the carrier of the 21 μm feature. The SiC spectral feature appears at approximately the same wavelength (depending on the polytype/grain size) and has the same asymmetric profile as the observed astronomical feature. We suggest that processing and cooling of the SiC grains known to exist around carbon-rich AGB stars are responsible for the emergence of the enigmatic 21 μm feature. The emergence of this feature in the spectra of post-AGB stars demonstrates the processing of dust due to the changing physical environments around evolving stars.

A molecular Rayleigh scattering setup to measure density fluctuations in thermal boundary layers

NASA Astrophysics Data System (ADS)

Panda, J.

2016-12-01

A Rayleigh scattering-based density fluctuation measurement system was set up inside a low-speed wind tunnel of NASA Ames Research Center. The immediate goal was to study the thermal boundary layer on a heated flat plate. A large number of obstacles had to be overcome to set up the system, such as the removal of dust particles using air filters, the use of photoelectron counting electronics to measure low intensity light, an optical layout to minimize stray light contamination, the reduction in tunnel vibration, and an expanded calibration process to relate photoelectron arrival rate to air density close to the plate surface. To measure spectra of turbulent density fluctuations, a two-PMT cross-correlation system was used to minimize the shot noise floor. To validate the Rayleigh measurements, temperature fluctuations spectra were calculated from density spectra and then compared with temperature spectra measured with a cold-wire probe operated in constant current mode. The spectra from the downstream half of the plate were found to be in good agreement with cold-wire probe, whereas spectra from the leading edge differed. Various lessons learnt are discussed. It is believed that the present effort is the first measurement of density fluctuations spectra in a boundary layer flow.

Reconstruction of full high-resolution HSQC using signal split in aliased spectra.

PubMed

Foroozandeh, Mohammadali; Jeannerat, Damien

2015-11-01

Resolution enhancement is a long-sought goal in NMR spectroscopy. In conventional multidimensional NMR experiments, such as the (1) H-(13) C HSQC, the resolution in the indirect dimensions is typically 100 times lower as in 1D spectra because it is limited by the experimental time. Reducing the spectral window can significantly increase the resolution but at the cost of ambiguities in frequencies as a result of spectral aliasing. Fortunately, this information is not completely lost and can be retrieved using methods in which chemical shifts are encoded in the aliased spectra and decoded after processing to reconstruct high-resolution (1) H-(13) C HSQC spectrum with full spectral width and a resolution similar to that of 1D spectra. We applied a new reconstruction method, RHUMBA (reconstruction of high-resolution using multiplet built on aliased spectra), to spectra obtained from the differential evolution for non-ambiguous aliasing-HSQC and the new AMNA (additional modulation for non-ambiguous aliasing)-HSQC experiments. The reconstructed spectra significantly facilitate both manual and automated spectral analyses and structure elucidation based on heteronuclear 2D experiments. The resolution is enhanced by two orders of magnitudes without the usual complications due to spectral aliasing. Copyright © 2015 John Wiley & Sons, Ltd.

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.

Coherent anti-Stokes Raman scattering enhancement of thymine adsorbed on graphene oxide

PubMed Central

2014-01-01

Coherent anti-Stokes Raman scattering (CARS) of carbon nanostructures, namely, highly oriented pyrolytic graphite, graphene nanoplatelets, graphene oxide, and multiwall carbon nanotubes as well CARS spectra of thymine (Thy) molecules adsorbed on graphene oxide were studied. The spectra of the samples were compared with spontaneous Raman scattering (RS) spectra. The CARS spectra of Thy adsorbed on graphene oxide are characterized by shifts of the main bands in comparison with RS. The CARS spectra of the initial nanocarbons are definitely different: for all investigated materials, there is a redistribution of D- and G-mode intensities, significant shift of their frequencies (more than 20 cm-1), and appearance of new modes about 1,400 and 1,500 cm-1. The D band in CARS spectra is less changed than the G band; there is an absence of 2D-mode at 2,600 cm-1 for graphene and appearance of intensive modes of the second order between 2,400 and 3,000 cm-1. Multiphonon processes in graphene under many photon excitations seem to be responsible for the features of the CARS spectra. We found an enhancement of the CARS signal from thymine adsorbed on graphene oxide with maximum enhancement factor about 105. The probable mechanism of CARS enhancement is discussed. PMID:24948887

Prior activity of olfactory receptor neurons is required for proper sensory processing and behavior in Drosophila larvae.

PubMed

Utashiro, Nao; Williams, Claire R; Parrish, Jay Z; Emoto, Kazuo

2018-06-05

Animal responses to their environment rely on activation of sensory neurons by external stimuli. In many sensory systems, however, neurons display basal activity prior to the external stimuli. This prior activity is thought to modulate neural functions, yet its impact on animal behavior remains elusive. Here, we reveal a potential role for prior activity in olfactory receptor neurons (ORNs) in shaping larval olfactory behavior. We show that prior activity in larval ORNs is mediated by the olfactory receptor complex (OR complex). Mutations of Orco, an odorant co-receptor required for OR complex function, cause reduced attractive behavior in response to optogenetic activation of ORNs. Calcium imaging reveals that Orco mutant ORNs fully respond to optogenetic stimulation but exhibit altered temporal patterns of neural responses. These findings together suggest a critical role for prior activity in information processing upon ORN activation in Drosophila larvae, which in turn contributes to olfactory behavior control.

Rapid and non-destructive assessment of polyunsaturated fatty acids contents in Salmon using near-infrared hyperspectral imaging

NASA Astrophysics Data System (ADS)

Tao, Feifei; Mba, Ogan; Liu, Li; Ngadi, Michael

2017-04-01

Polyunsaturated fatty acids (PUFAs) are important nutrients present in Salmon. However, current methods for quantifying the fatty acids (FAs) contents in foods are generally based on gas chromatography (GC) technique, which is time-consuming, laborious and destructive to the tested samples. Therefore, the capability of near-infrared (NIR) hyperspectral imaging to predict the PUFAs contents of C20:2 n-6, C20:3 n-6, C20:5 n-3, C22:5 n-3 and C22:6 n-3 in Salmon fillets in a rapid and non-destructive way was investigated in this work. Mean reflectance spectra were first extracted from the region of interests (ROIs), and then the spectral pre-processing methods of 2nd derivative and Savitzky-Golay (SG) smoothing were performed on the original spectra. Based on the original and the pre-processed spectra, PLSR technique was employed to develop the quantitative models for predicting each PUFA content in Salmon fillets. The results showed that for all the studied PUFAs, the quantitative models developed using the pre-processed reflectance spectra by "2nd derivative + SG smoothing" could improve their modeling results. Good prediction results were achieved with RP and RMSEP of 0.91 and 0.75 mg/g dry weight, 0.86 and 1.44 mg/g dry weight, 0.82 and 3.01 mg/g dry weight for C20:3 n-6, C22:5 n-3 and C20:5 n-3, respectively after pre-processing by "2nd derivative + SG smoothing". The work demonstrated that NIR hyperspectral imaging could be a useful tool for rapid and non-destructive determination of the PUFA contents in fish fillets.

DETERMINING AGES OF APOGEE GIANTS WITH KNOWN DISTANCES

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

Feuillet, Diane K.; Holtzman, Jon; Bovy, Jo

2016-01-20

We present a sample of 705 local giant stars observed using the New Mexico State University 1 m telescope with the Sloan Digital Sky Survey-III/Apache Point Observatory Galactic Evolution Experiment (APOGEE) spectrograph, for which we estimate stellar ages and the local star formation history (SFH). The high-resolution (R ∼ 22,500), near infrared (1.51–1.7 μm) APOGEE spectra provide measurements of stellar atmospheric parameters (temperature, surface gravity, [M/H], and [α/M]). Due to the smaller uncertainties in surface gravity possible with high-resolution spectra and accurate Hipparcos distance measurements, we are able to calculate the stellar masses to within 30%. For giants, the relativelymore » rapid evolution up the red giant branch allows the age to be constrained by the mass. We examine methods of estimating age using both the mass–age relation directly and a Bayesian isochrone matching of measured parameters, assuming a constant SFH. To improve the SFH prior, we use a hierarchical modeling approach to constrain the parameters of the model SFH using the age probability distribution functions of the data. The results of an α-dependent Gaussian SFH model show a clear age–[α/M] relation at all ages. Using this SFH model as the prior for an empirical Bayesian analysis, we determine ages for individual stars. The resulting age–metallicity relation is flat, with a slight decrease in [M/H] at the oldest ages and a ∼0.5 dex spread in metallicity across most ages. For stars with ages ≲1 Gyr we find a smaller spread, consistent with radial migration having a smaller effect on these young stars than on the older stars.« less

Structural elucidation and identification of a new derivative of phenethylamine using quadrupole time-of-flight mass spectrometry.

PubMed

Sekuła, Karolina; Zuba, Dariusz

2013-09-30

In recent years, the phenomenon of uncontrolled distribution of new psychoactive substances that were marketed without prior toxicological studies has been observed. Because many designer drugs are related in chemical structure, the potential for misidentifying them is an important problem. It is therefore essential to develop an analytical procedure for unequivocal elucidation of the structures of these compounds. The issue has been discussed in the context of 25I-NBMD [2-(4-iodo-2,5-dimethoxyphenyl)-N-[(2,3-methylenedioxyphenyl)methyl]ethanamine], a psychoactive substance first discovered on the drug market in 2012. The substance was extracted from blotter papers with methanol. Separation was achieved via liquid chromatography. Analysis was conducted by electrospray ionization quadrupole time-of-flight mass spectrometry (ESI-QTOFMS). Identification of the psychoactive component was supported by electron impact gas chromatography/mass spectrometry (GC/EI-MS). The high accuracy of the LC/ESI-QTOFMS method allowed the molecular mass of the investigated substance (M(exp) = 441.0438 Da; mass error, ∆m = 0.2 ppm) and the formulae of ions formed during fragmentation to be determined. The main ions were recorded at m/z = 135.0440, 290.9876 and 305.9981. Structures of the obtained ions were elucidated in the tandem mass spectrometry (MS/MS) experiments by comparing them to mass spectra of previously detected derivatives of phenethylamine. The performed study indicated the potential for using LC/QTOFMS method to identify new designer drugs. This technique can be used supplementary to standard GC/MS. Prior knowledge of the fragmentation mechanisms of phenethylamines allowed to predict the mass spectra of the novel substance--25I-NBMD. Copyright © 2013 John Wiley & Sons, Ltd.

Fluorescence Spectroscopy and Chemometric Modeling for Bioprocess Monitoring

PubMed Central

Faassen, Saskia M.; Hitzmann, Bernd

2015-01-01

On-line sensors for the detection of crucial process parameters are desirable for the monitoring, control and automation of processes in the biotechnology, food and pharma industry. Fluorescence spectroscopy as a highly developed and non-invasive technique that enables the on-line measurements of substrate and product concentrations or the identification of characteristic process states. During a cultivation process significant changes occur in the fluorescence spectra. By means of chemometric modeling, prediction models can be calculated and applied for process supervision and control to provide increased quality and the productivity of bioprocesses. A range of applications for different microorganisms and analytes has been proposed during the last years. This contribution provides an overview of different analysis methods for the measured fluorescence spectra and the model-building chemometric methods used for various microbial cultivations. Most of these processes are observed using the BioView® Sensor, thanks to its robustness and insensitivity to adverse process conditions. Beyond that, the PLS-method is the most frequently used chemometric method for the calculation of process models and prediction of process variables. PMID:25942644

First comparative analysis concerning the plasma platelet contamination during MNC collection.

PubMed

Pfeiffer, Hella; Achenbach, Susanne; Strobel, Julian; Zimmermann, Robert; Eckstein, Reinhold; Strasser, Erwin F

2017-08-01

Monocytes can be cultured into dendritic cells with addition of autologous plasma, which is highly prone to platelet contamination due to the apheresis process. Since platelets affect the maturation process of monocytes into dendritic cells and might even lead to a diminished harvest of dendritic cells, it is very important to reduce the platelet contamination. A new collection device (Spectra Optia) was analyzed, compared to two established devices (COM.TEC, Cobe Spectra) and evaluated regarding the potential generation of source plasma. Concurrent plasma collected during leukapheresis was analyzed for residual cell contamination in a prospective study with the new Spectra Optia apheresis device (n=24) and was compared with COM.TEC and Cobe Spectra data (retrospective analysis, n=72). Donor pre-donation counts of platelets were analyzed for their predictive value of contaminating PLTs in plasma harvests. The newest apheresis device showed the lowest residual platelet count of the collected concurrent plasma (median 3.50×10 9 /l) independent of pre-donation counts. The other two devices and sets had a higher platelet contamination. The contamination of the plasma with leukocytes was very low (only 2.0% were higher than 0.5×10 9 /l). This study showed a significant reduction of platelet contamination of the concurrent plasma collected with the new Spectra Optia device. This plasma product with low residual platelets and leukocytes might also be used as plasma for fractionation. Copyright © 2017 Elsevier Ltd. All rights reserved.

On the Use of Fourier Transform Infrared (FT-IR) Spectroscopy and Synthetic Calibration Spectra to Quantify Gas Concentrations in a Fischer-Tropsch Catalyst System

NASA Technical Reports Server (NTRS)

Ferguson, Frank T.; Johnson, Natasha M.; Nuth, Joseph A., III

2015-01-01

One possible origin of prebiotic organic material is that these compounds were formed via Fischer-Tropsch-type (FTT) reactions of carbon monoxide and hydrogen on silicate and oxide grains in the warm, inner-solar nebula. To investigate this possibility, an experimental system has been built in which the catalytic efficiency of different grain-analog materials can be tested. During such runs, the gas phase above these grain analogs is sampled using Fourier transform infrared (FT-IR) spectroscopy. To provide quantitative estimates of the concentration of these gases, a technique in which high-resolution spectra of the gases are calculated using the high-resolution transmission molecular absorption (HITRAN) database is used. Next, these spectra are processed via a method that mimics the processes giving rise to the instrumental line shape of the FT-IR spectrometer, including apodization, self-apodization, and broadening due to the finite resolution. The result is a very close match between the measured and computed spectra. This technique was tested using four major gases found in the FTT reactions: carbon monoxide, methane, carbon dioxide, and water. For the ranges typical of the FTT reactions, the carbon monoxide results were found to be accurate to within 5% and the remaining gases accurate to within 10%. These spectra can then be used to generate synthetic calibration data, allowing the rapid computation of the gas concentrations in the FTT experiments.

[Galaxy/quasar classification based on nearest neighbor method].

PubMed

Li, Xiang-Ru; Lu, Yu; Zhou, Jian-Ming; Wang, Yong-Jun

2011-09-01

With the wide application of high-quality CCD in celestial spectrum imagery and the implementation of many large sky survey programs (e. g., Sloan Digital Sky Survey (SDSS), Two-degree-Field Galaxy Redshift Survey (2dF), Spectroscopic Survey Telescope (SST), Large Sky Area Multi-Object Fiber Spectroscopic Telescope (LAMOST) program and Large Synoptic Survey Telescope (LSST) program, etc.), celestial observational data are coming into the world like torrential rain. Therefore, to utilize them effectively and fully, research on automated processing methods for celestial data is imperative. In the present work, we investigated how to recognizing galaxies and quasars from spectra based on nearest neighbor method. Galaxies and quasars are extragalactic objects, they are far away from earth, and their spectra are usually contaminated by various noise. Therefore, it is a typical problem to recognize these two types of spectra in automatic spectra classification. Furthermore, the utilized method, nearest neighbor, is one of the most typical, classic, mature algorithms in pattern recognition and data mining, and often is used as a benchmark in developing novel algorithm. For applicability in practice, it is shown that the recognition ratio of nearest neighbor method (NN) is comparable to the best results reported in the literature based on more complicated methods, and the superiority of NN is that this method does not need to be trained, which is useful in incremental learning and parallel computation in mass spectral data processing. In conclusion, the results in this work are helpful for studying galaxies and quasars spectra classification.

On the Use of Fourier Transform Infrared (FT-IR) Spectroscopy and Synthetic Calibration Spectra to Quantify Gas Concentrations in a Fischer-Tropsch Catalyst System.

PubMed

Ferguson, Frank T; Johnson, Natasha M; Nuth, Joseph A

2015-10-01

One possible origin of prebiotic organic material is that these compounds were formed via Fischer-Tropsch-type (FTT) reactions of carbon monoxide and hydrogen on silicate and oxide grains in the warm, inner-solar nebula. To investigate this possibility, an experimental system has been built in which the catalytic efficiency of different grain-analog materials can be tested. During such runs, the gas phase above these grain analogs is sampled using Fourier transform infrared (FT-IR) spectroscopy. To provide quantitative estimates of the concentration of these gases, a technique in which high-resolution spectra of the gases are calculated using the High-Resolution Transmission Molecular Absorption (HITRAN) database is used. Next, these spectra are processed via a method that mimics the processes giving rise to the instrumental line shape of the FT-IR spectrometer, including apodization, self-apodization, and broadening due to the finite resolution. The result is a very close match between the measured and computed spectra. This technique was tested using four major gases found in the FTT reactions: carbon monoxide, methane, carbon dioxide, and water. For the ranges typical of the FTT reactions, the carbon monoxide results were found to be accurate to within 5% and the remaining gases accurate to within 10%. These spectra can then be used to generate synthetic calibration data, allowing the rapid computation of the gas concentrations in the FTT experiments.

The Lowest Triplet of Tetracyanoquinodimethane via UV-vis Absorption Spectroscopy with Br-Containing Solvents.

PubMed

Khvostenko, Olga G; Kinzyabulatov, Renat R; Khatymova, Laysan Z; Tseplin, Evgeniy E

2017-10-05

This study was undertaken to find the previously unknown lowest triplet of the isolated molecule of tetracyanoquinodimethane (TCNQ), which is a widely used organic semiconductor. The problem is topical because the triplet excitation of this compound is involved in some processes which occur in electronic devices incorporating TCNQ and its derivatives, and information on the TCNQ triplet is needed for better understanding of these processes. The lowest triplet of TCNQ was obtained at 1.96 eV using UV-vis absorption spectroscopy with Br-containing solvents. Production of the triplet band with sufficient intensity in the spectra was provided by the capacity of the Br atom to augment the triplet excitation and through using a 100 mm cuvette. The assignment of the corresponding spectral band to the triplet transition was made by observation that this band appeared only in the spectra recorded in Br-containing solvents but not in spectra recorded in other solvents. Additional support for the triplet assignment came from the overall UV-vis absorption spectra of TCNQ recorded in various solvents, using a 10 mm cuvette, in the 1.38-6.5 eV energy range. Singlet transitions of the neutral TCNQ o molecule and doublet transitions of the TCNQ ¯ negative ion were identified in these overall spectra and were assigned with TD B3LYP/6-31G calculations. Determination of the lowest triplet of TCNQ attained in this work may be useful for theoretical studies and practical applications of this important compound.

Covariances and spectra of the kinematics and dynamics of nonlinear waves

NASA Technical Reports Server (NTRS)

Tung, C. C.; Huang, N. E.

1985-01-01

Using the Stokes waves as a model of nonlinear waves and considering the linear component as a narrow-band Gaussian process, the covariances and spectra of velocity and acceleration components and pressure for points in the vicinity of still water level were derived taking into consideration the effects of free surface fluctuations. The results are compared with those obtained earlier using linear Gaussian waves.

Ground Truth Events with Source Geometry in Eurasia and the Middle East

DTIC Science & Technology

2016-06-02

source properties, including seismic moment, corner frequency, radiated energy , and stress drop have been obtained using spectra for S waves following...PARAMETERS Other source parameters, including radiated energy , corner frequency, seismic moment, and static stress drop were calculated using a spectral...technique (Richardson & Jordan, 2002; Andrews, 1986). The process entails separating event and station spectra and median- stacking each event’s

New Insights into the X-Ray Spectra of Heliumlike and Neonlike Ions

NASA Technical Reports Server (NTRS)

Beiersdorfer, P.; Chen, H.; Hey, D.; Osterheld, A. L.; May, M. J.

2002-01-01

Recent measurements of the K-shell and L-shell x-ray spectra of highly charged helium- like and neonlike ions are presented that were performed on the Livermore electron beam ion traps and the Princeton tokamaks. These measurements provide new insights into collisional and indirect line formation processes, identifications of forbidden lines, and a new plasma line diagnostic of magnetic field strength.

Monitoring Prepregs As They Cure

NASA Technical Reports Server (NTRS)

Young, P. R.; Gleason, J. R.; Chang, A. C.

1986-01-01

Quality IR spectra obtained in dynamic heating environment. New technique obtains quality infrared spectra on graphite-fiber-reinforced, polymeric-matrix-resin prepregs as they cure. Technique resulted from modification of diffuse reflectance/Fourier transform infrared (DR/FTIR) technique previously used to analyze environmentally exposed cured graphite composites. Technique contribute to better understanding of prepreg chemistry/temperature relationships and development of more efficient processing cycles for advanced materials.