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

NASA Astrophysics Data System (ADS)

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

2017-02-01

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

Simulation of femtosecond two-dimensional electronic spectra of conical intersections

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

Krčmář, Jindřich; Gelin, Maxim F.; Domcke, Wolfgang

2015-08-21

We have simulated femtosecond two-dimensional (2D) electronic spectra for an excited-state conical intersection using the wave-function version of the equation-of-motion phase-matching approach. We show that 2D spectra at fixed values of the waiting time provide information on the structure of the vibronic eigenstates of the conical intersection, while the evolution of the spectra with the waiting time reveals predominantly ground-state wave-packet dynamics. The results show that 2D spectra of conical intersection systems differ significantly from those obtained for chromophores with well separated excited-state potential-energy surfaces. The spectral signatures which can be attributed to conical intersections are discussed.

Assessing Pearl Quality Using Reflectance UV-Vis Spectroscopy: Does the Same Donor Produce Consistent Pearl Quality?

PubMed Central

Mamangkey, Noldy Gustaf F.; Agatonovic, Snezana; Southgate, Paul C.

2010-01-01

Two groups of commercial quality (“acceptable”) pearls produced using two donors, and a group of “acceptable” pearls from other donors were analyzed using reflectance UV-Vis spectrophotometry. Three pearls with different colors produced by the same donor showed different absorption spectra. Cream and gold colored pearls showed a wide absorption from 320 to about 460 nm, while there was just slight reflectance around 400 nm by the white pearl with a pink overtone. Cream and gold pearls reached a reflectance peak at 560 to 590 nm, while the white pearl with pink overtone showed slightly wider absorption in this region. Both cream and gold pearls showed an absorption peak after the reflectance peak, at about 700 nm for the cream pearl and 750 nm for the gold pearl. Two other pearls produced by the same donor (white with cream overtone and cream with various overtones) showed similar spectra, which differed in their intensity. One of these pearls had very high lustre and its spectrum showed a much higher percentage reflectance than the second pearl with inferior lustre. This result may indicate that reflectance is a useful quantitative indicator of pearl lustre. The spectra of two white pearls resulting from different donors with the same color nacre (silver) showed a reflectance at 260 nm, followed by absorption at 280 nm and another reflectance peak at 340 nm. After this peak the spectra for these pearls remained flat until a slight absorption peak around 700 nm. Throughout the visible region, all white pearls used in this study showed similar reflectance spectra although there were differences in reflectance intensity. Unlike the spectral results from white pearls, the results from yellow and gold pearls varied according to color saturation of the pearl. The results of this study show that similarities between absorption and reflectance spectra of cultured pearls resulting from the same saibo donor are negligible and could not be detected with UV-Vis spectrophotometry. Nevertheless, this technique could have a role to play in developing less subjective methods of assessing pearl quality and in further studies of the relationships between pearl quality and that of the donor and recipient oysters. PMID:20948903

GPI Spectra of HR 8799 c, d, and e from 1.5 to 2.4 μm with KLIP Forward Modeling

NASA Astrophysics Data System (ADS)

Greenbaum, Alexandra Z.; Pueyo, Laurent; Ruffio, Jean-Baptiste; Wang, Jason J.; De Rosa, Robert J.; Aguilar, Jonathan; Rameau, Julien; Barman, Travis; Marois, Christian; Marley, Mark S.; Konopacky, Quinn; Rajan, Abhijith; Macintosh, Bruce; Ansdell, Megan; Arriaga, Pauline; Bailey, Vanessa P.; Bulger, Joanna; Burrows, Adam S.; Chilcote, Jeffrey; Cotten, Tara; Doyon, Rene; Duchêne, Gaspard; Fitzgerald, Michael P.; Follette, Katherine B.; Gerard, Benjamin; Goodsell, Stephen J.; Graham, James R.; Hibon, Pascale; Hung, Li-Wei; Ingraham, Patrick; Kalas, Paul; Larkin, James E.; Maire, Jérôme; Marchis, Franck; Metchev, Stanimir; Millar-Blanchaer, Maxwell A.; Nielsen, Eric L.; Norton, Andrew; Oppenheimer, Rebecca; Palmer, David; Patience, Jennifer; Perrin, Marshall D.; Poyneer, Lisa; Rantakyrö, Fredrik T.; Savransky, Dmitry; Schneider, Adam C.; Sivaramakrishnan, Anand; Song, Inseok; Soummer, Rémi; Thomas, Sandrine; Wallace, J. Kent; Ward-Duong, Kimberly; Wiktorowicz, Sloane; Wolff, Schuyler

2018-06-01

We explore KLIP forward modeling spectral extraction on Gemini Planet Imager coronagraphic data of HR 8799, using PyKLIP, and show algorithm stability with varying KLIP parameters. We report new and re-reduced spectrophotometry of HR 8799 c, d, and e in the H and K bands. We discuss a strategy for choosing optimal KLIP PSF subtraction parameters by injecting simulated sources and recovering them over a range of parameters. The K1/K2 spectra for HR 8799 c and d are similar to previously published results from the same data set. We also present a K-band spectrum of HR 8799 e for the first time and show that our H-band spectra agree well with previously published spectra from the VLT/SPHERE instrument. We show that HR 8799 c and d show significant differences in their H and K spectra, but do not find any conclusive differences between d and e, nor between c and e, likely due to large error bars in the recovered spectrum of e. Compared to M-, L-, and T-type field brown dwarfs, all three planets are most consistent with mid- and late-L spectral types. All objects are consistent with low gravity, but a lack of standard spectra for low gravity limit the ability to fit the best spectral type. We discuss how dedicated modeling efforts can better fit HR 8799 planets’ near-IR flux, as well as how differences between the properties of these planets can be further explored.

Computing the Absorption and Emission Spectra of 5-Methylcytidine in Different Solvents: A Test-Case for Different Solvation Models.

PubMed

Martínez-Fernández, L; Pepino, A J; Segarra-Martí, J; Banyasz, A; Garavelli, M; Improta, R

2016-09-13

The optical spectra of 5-methylcytidine in three different solvents (tetrahydrofuran, acetonitrile, and water) is measured, showing that both the absorption and the emission maximum in water are significantly blue-shifted (0.08 eV). The absorption spectra are simulated based on CAM-B3LYP/TD-DFT calculations but including solvent effects with three different approaches: (i) a hybrid implicit/explicit full quantum mechanical approach, (ii) a mixed QM/MM static approach, and (iii) a QM/MM method exploiting the structures issuing from molecular dynamics classical simulations. Ab-initio Molecular dynamics simulations based on CAM-B3LYP functionals have also been performed. The adopted approaches all reproduce the main features of the experimental spectra, giving insights on the chemical-physical effects responsible for the solvent shifts in the spectra of 5-methylcytidine and providing the basis for discussing advantages and limitations of the adopted solvation models.

Excitation wavelength selection for quantitative analysis of carotenoids in tomatoes using Raman spectroscopy.

PubMed

Hara, Risa; Ishigaki, Mika; Kitahama, Yasutaka; Ozaki, Yukihiro; Genkawa, Takuma

2018-08-30

The difference in Raman spectra for different excitation wavelengths (532 nm, 785 nm, and 1064 nm) was investigated to identify an appropriate wavelength for the quantitative analysis of carotenoids in tomatoes. For the 532 nm-excited Raman spectra, the intensity of the peak assigned to the carotenoid has no correlation with carotenoid concentration, and the peak shift reflects carotenoid composition changing from lycopene to β-carotene and lutein. Thus, 532 nm-excited Raman spectra are useful for the qualitative analysis of carotenoids. For the 785 nm- and 1064 nm-excited Raman spectra, the peak intensity of the carotenoid showed good correlation with carotenoid concentration; thus, regression models for carotenoid concentration were developed using these Raman spectra and partial least squares regression. A regression model designed using the 785 nm-excited Raman spectra showed a better result than the 532 nm- and 1064 nm-excited Raman spectra. Therefore, it can be concluded that 785 nm is the most suitable excitation wavelength for the quantitative analysis of carotenoid concentration in tomatoes. Copyright © 2018 Elsevier Ltd. All rights reserved.

[Ultrastructure and Raman Spectral Characteristics of Two Kinds of Acute Myeloid Leukemia Cells].

PubMed

Liang, Hao-Yue; Cheng, Xue-Lian; Dong, Shu-Xu; Zhao, Shi-Xuan; Wang, Ying; Ru, Yong-Xin

2018-02-01

To investigate the Raman spectral characteristics of leukemia cells from 4 patients with acute promyelocytic leukemia (M 3 ) and 3 patients with acute monoblastic leukemia (M 5 ), establish a novel Raman label-free method to distinguish 2 kinds of acute myeloid leukemia cells so as to provide basis for clinical research. Leukemia cells were collected from bone marrow of above-mentioned patients. Raman spectra were acquired by Horiba Xplora Raman spectrometer and Raman spectra of 30-50 cells from each patient were recorded. The diagnostic model was established according to principle component analysis (PCA), discriminant function analysis (DFA) and cluster analysis, and the spectra of leukemia cells from 7 patients were analyzed and classified. Characteristics of Raman spectra were analyzed combining with ultrastructure of leukemia cells. There were significant differences between Raman spectra of 2 kinds of leukemia cells. Compared with acute monoblastic leukemia cells, the spectra of acute promyelocytic leukemia cells showed stronger peaks in 622, 643, 757, 852, 1003, 1033, 1117, 1157, 1173, 1208, 1340, 1551, 1581 cm -1 . The diagnostic models established by PCA-DFA and cluster analysis could successfully classify these Raman spectra of different samples with a high accuracy of 100% (233/233). The model was evaluated by "Leave-one-out" cross-validation and reached a high accuracy of 97% (226/233). The level of macromolecules of M 3 cells is higher than that of M 5 . The diagnostic models established by PCA-DFA can classify these Raman spectra of different cells with a high accuracy. Raman spectra shows consistent result with ultrastructure by TEM.

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.

Energy distributions of H{sup +} fragments ejected by fast proton and electron projectiles in collision with H{sub 2}O molecules

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

Barros, A. L. F. de; Lecointre, J.; Luna, H.

Experimental measurements of the kinetic energy distribution spectra of H{sup +} fragment ions released during radiolysis of water molecules in collision with 20, 50, and 100 keV proton projectiles and 35, 200, 400, and 1000 eV electron projectiles are reported using a pulsed beam and drift tube time-of-flight based velocity measuring technique. The spectra show that H{sup +} fragments carrying a substantial amount of energy are released, some having energies well in excess of 20 eV. The majority of the ions lie within the 0-5 eV energy range with the proton spectra showing an almost constant profile between 1.5 andmore » 5 eV and, below this, increasing gradually with decreasing ejection energy up to the near zero energy value while the electron spectra, in contrast, show a broad maximum between 1 and 3 eV and a pronounced dip around 0.25 eV. Beyond 5 eV, both projectile spectra show a decreasing profile with the electron spectra decreasing far more rapidly than the proton spectra. Our measured spectra thus indicate that major differences are present in the collision dynamics between the proton and the electron projectiles interacting with gas phase water molecules.« less

THz spectra of cortisone and the related medicine

NASA Astrophysics Data System (ADS)

Ma, Shihua; Ge, Min; Liu, Guifeng; Song, Xiyu; Zhang, Peng; Wang, Wenfeng

2009-07-01

THz-TDS are used to study four kinds of drug: cortisone, hydrocortisone, prednisone and prednisolone. The THz spectra of them are obtained and analyzed from 0.2 - 1.6 THz. The experimental results shows the four samples have the different THz spectra. Cortisone has a peak at 1.5 THz and a broad absorption peak at 0.96 THz, while hydrocortisone has a weak absorption peak that lies at 1.27 THz. At the same time the prednisone has the stronger absorption peaks than the others, and its two peaks shows at 1.24 THz and 1.5 THz. Prednisolone has a weak broad peak at 1.43 THz. The results of the theoretical calculation were performed using Gaussian 03 software with Density Functional Theory at the basis set of 6-31+G (d, p). The theoretical vibrational frequencies are compared with the experimental results, and the deviations are discussed. The THz spectra of the medicine show THz technique may be help to distinguish some different chemical bond and functional group.

Analytical investigation of different mathematical approaches utilizing manipulation of ratio spectra

NASA Astrophysics Data System (ADS)

Osman, Essam Eldin A.

2018-01-01

This work represents a comparative study of different approaches of manipulating ratio spectra, applied on a binary mixture of ciprofloxacin HCl and dexamethasone sodium phosphate co-formulated as ear drops. The proposed new spectrophotometric methods are: ratio difference spectrophotometric method (RDSM), amplitude center method (ACM), first derivative of the ratio spectra (1DD) and mean centering of ratio spectra (MCR). The proposed methods were checked using laboratory-prepared mixtures and were successfully applied for the analysis of pharmaceutical formulation containing the cited drugs. The proposed methods were validated according to the ICH guidelines. A comparative study was conducted between those methods regarding simplicity, limitations and sensitivity. The obtained results were statistically compared with those obtained from the reported HPLC method, showing no significant difference with respect to accuracy and precision.

Non-linear power spectra in the synchronous gauge

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

Hwang, Jai-chan; Noh, Hyerim; Jeong, Donghui

2015-05-01

We study the non-linear corrections to the matter and velocity power spectra in the synchronous gauge (SG). For the leading correction to the non-linear power spectra, we consider the perturbations up to third order in a zero-pressure fluid in a flat cosmological background. Although the equations in the SG happen to coincide with those in the comoving gauge (CG) to linear order, they differ from second order. In particular, the second order hydrodynamic equations in the SG are apparently in the Lagrangian form, whereas those in the CG are in the Eulerian form. The non-linear power spectra naively presented inmore » the original SG show rather pathological behavior quite different from the result of the Newtonian theory even on sub-horizon scales. We show that the pathology in the nonlinear power spectra is due to the absence of the convective terms in, thus the Lagrangian nature of, the SG. We show that there are many different ways of introducing the corrective convective terms in the SG equations. However, the convective terms (Eulerian modification) can be introduced only through gauge transformations to other gauges which should be the same as the CG to the second order. In our previous works we have shown that the density and velocity perturbation equations in the CG exactly coincide with the Newtonian equations to the second order, and the pure general relativistic correction terms starting to appear from the third order are substantially suppressed compared with the relativistic/Newtonian terms in the power spectra. As a result, we conclude that the SG per se is an inappropriate coordinate choice in handling the non-linear matter and velocity power spectra of the large-scale structure where observations meet with theories.« less

Prediction of the association state of insulin using spectral parameters.

PubMed

Uversky, Vladimir N; Garriques, Liza Nielsen; Millett, Ian S; Frokjaer, Sven; Brange, Jens; Doniach, Sebastian; Fink, Anthony L

2003-04-01

Human insulin exists in different association states, from monomer to hexamer, depending on the conditions. In the presence of zinc the "normal" state is a hexamer. The structural properties of 20 variants of human insulin were studied by near-UV circular dichroism, fluorescence spectroscopy, and small-angle X-ray scattering (SAXS). The mutants showed different degrees of association (monomer, dimers, tetramers, and hexamers) at neutral pH. A correlation was shown between the accessibility of tyrosines to acrylamide quenching and the degree of association of the insulin mutants. The near-UV CD spectra of the insulins were affected by protein association and by mutation-induced structural perturbations. However, the shape and intensity of difference CD spectra, obtained by subtraction of the spectra measured in 20% acetic acid (where all insulin species were monomeric) from the corresponding spectra measured at neutral pH, correlate well with the degree of insulin association. In fact, the near-UV CD difference spectra for monomeric, dimeric, tetrameric, and hexameric insulin are very distinctive, both in terms of intensity and shape. The results show that the spectral properties of the insulins reflect their state of association, and can be used to predict their oligomeric state. Copyright 2003 Wiley-Liss, Inc. and the American Pharmaceutical Association J Pharm Sci 92:847-858, 2003

Discrimination of Medicine Radix Astragali from Different Geographic Origins Using Multiple Spectroscopies Combined with Data Fusion Methods

NASA Astrophysics Data System (ADS)

Wang, Hai-Yan; Song, Chao; Sha, Min; Liu, Jun; Li, Li-Ping; Zhang, Zheng-Yong

2018-05-01

Raman spectra and ultraviolet-visible absorption spectra of four different geographic origins of Radix Astragali were collected. These data were analyzed using kernel principal component analysis combined with sparse representation classification. The results showed that the recognition rate reached 70.44% using Raman spectra for data input and 90.34% using ultraviolet-visible absorption spectra for data input. A new fusion method based on Raman combined with ultraviolet-visible data was investigated and the recognition rate was increased to 96.43%. The experimental results suggested that the proposed data fusion method effectively improved the utilization rate of the original data.

A comparative study of different aspects of manipulating ratio spectra applied for ternary mixtures: Derivative spectrophotometry versus wavelet transform

NASA Astrophysics Data System (ADS)

Salem, Hesham; Lotfy, Hayam M.; Hassan, Nagiba Y.; El-Zeiny, Mohamed B.; Saleh, Sarah S.

2015-01-01

This work represents a comparative study of different aspects of manipulating ratio spectra, which are: double divisor ratio spectra derivative (DR-DD), area under curve of derivative ratio (DR-AUC) and its novel approach, namely area under the curve correction method (AUCCM) applied for overlapped spectra; successive derivative of ratio spectra (SDR) and continuous wavelet transform (CWT) methods. The proposed methods represent different aspects of manipulating ratio spectra of the ternary mixture of Ofloxacin (OFX), Prednisolone acetate (PA) and Tetryzoline HCl (TZH) combined in eye drops in the presence of benzalkonium chloride as a preservative. The proposed methods were checked using laboratory-prepared mixtures and were successfully applied for the analysis of pharmaceutical formulation containing the cited drugs. The proposed methods were validated according to the ICH guidelines. A comparative study was conducted between those methods regarding simplicity, limitation and sensitivity. The obtained results were statistically compared with those obtained from the reported HPLC method, showing no significant difference with respect to accuracy and precision.

A comparative study of different aspects of manipulating ratio spectra applied for ternary mixtures: derivative spectrophotometry versus wavelet transform.

PubMed

Salem, Hesham; Lotfy, Hayam M; Hassan, Nagiba Y; El-Zeiny, Mohamed B; Saleh, Sarah S

2015-01-25

This work represents a comparative study of different aspects of manipulating ratio spectra, which are: double divisor ratio spectra derivative (DR-DD), area under curve of derivative ratio (DR-AUC) and its novel approach, namely area under the curve correction method (AUCCM) applied for overlapped spectra; successive derivative of ratio spectra (SDR) and continuous wavelet transform (CWT) methods. The proposed methods represent different aspects of manipulating ratio spectra of the ternary mixture of Ofloxacin (OFX), Prednisolone acetate (PA) and Tetryzoline HCl (TZH) combined in eye drops in the presence of benzalkonium chloride as a preservative. The proposed methods were checked using laboratory-prepared mixtures and were successfully applied for the analysis of pharmaceutical formulation containing the cited drugs. The proposed methods were validated according to the ICH guidelines. A comparative study was conducted between those methods regarding simplicity, limitation and sensitivity. The obtained results were statistically compared with those obtained from the reported HPLC method, showing no significant difference with respect to accuracy and precision. Copyright © 2014 Elsevier B.V. All rights reserved.

Statistical properties of Fermi GBM GRBs' spectra

NASA Astrophysics Data System (ADS)

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

2018-03-01

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

Classification model based on Raman spectra of selected morphological and biochemical tissue constituents for identification of atherosclerosis in human coronary arteries.

PubMed

Peres, Marines Bertolo; Silveira, Landulfo; Zângaro, Renato Amaro; Pacheco, Marcos Tadeu Tavares; Pasqualucci, Carlos Augusto

2011-09-01

This study presents the results of Raman spectroscopy applied to the classification of arterial tissue based on a simplified model using basal morphological and biochemical information extracted from the Raman spectra of arteries. The Raman spectrograph uses an 830-nm diode laser, imaging spectrograph, and a CCD camera. A total of 111 Raman spectra from arterial fragments were used to develop the model, and those spectra were compared to the spectra of collagen, fat cells, smooth muscle cells, calcification, and cholesterol in a linear fit model. Non-atherosclerotic (NA), fatty and fibrous-fatty atherosclerotic plaques (A) and calcified (C) arteries exhibited different spectral signatures related to different morphological structures presented in each tissue type. Discriminant analysis based on Mahalanobis distance was employed to classify the tissue type with respect to the relative intensity of each compound. This model was subsequently tested prospectively in a set of 55 spectra. The simplified diagnostic model showed that cholesterol, collagen, and adipocytes were the tissue constituents that gave the best classification capability and that those changes were correlated to histopathology. The simplified model, using spectra obtained from a few tissue morphological and biochemical constituents, showed feasibility by using a small amount of variables, easily extracted from gross samples.

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

Towards the estimation of the scattered energy spectra reaching the head of the medical staff during interventional radiology: A Monte Carlo simulation study

NASA Astrophysics Data System (ADS)

Zagorska, A.; Bliznakova, K.; Buchakliev, Z.

2015-09-01

In 2012, the International Commission on Radiological Protection has recommended a reduction of the dose limits to the eye lens for occupational exposure. Recent studies showed that in interventional rooms is possible to reach these limits especially without using protective equipment. The aim of this study was to calculate the scattered energy spectra distribution at the level of the operator's head. For this purpose, an in-house developed Monte Carlo-based computer application was used to design computational phantoms (patient and operator), the acquisition geometry as well as to simulate the photon transport through the designed system. The initial spectra from 70 kV tube voltage and 8 different filtrations were calculated according to the IPEM Report 78. An experimental study was carried out to verify the results from the simulations. The calculated scattered radiation distributions were compared to the initial incident on the patient spectra. Results showed that there is no large difference between the effective energies of the scattered spectra registered in front of the operator's head obtained from simulations of all 8 incident spectra. The results from the experimental study agreed well to simulations as well.

In-vitro micro-Raman study of tissue samples for detecting cervical and ovarian cancer with 785-nm laser excitation

NASA Astrophysics Data System (ADS)

Sharma, S. K.; Kamemoto, L. E.; Misra, A. K.; Goodman, M. T.; Luk, H. W.; Killeen, J. L.

2010-04-01

We present results of in vitro micro-Raman spectroscopy of normal and cancerous cervical and ovarian tissues excited with 785 nm near-infrared (NIR) laser. Micro- Raman spectra of squamous cervical cells of both cervix and ovarian tissues show significant differences in the spectra of normal and cancerous cells. In particular, several well-defined Raman peaks in the 775-975 cm-1 region are observed in the spectra of normal cervix squamous cells but are completely missing in the spectra of invasive cervical cancer cells. In the high-frequency 2800-3100 cm-1 region it is shown that the peak area under CH stretching band is much lower than the corresponding area in the spectra of normal cells. In the case of ovarian tissues, the micro-Raman spectra show noticeable spectral differences between normal cells and ovarian serous cancer cells. In particular, we observed the accumulation of β-carotene in ovarian serous cancer cells compared to normal ovarian cells from women with no ovarian cancer. The NIR micro-Raman spectroscopy offers a potential molecular technique for detecting cervical and ovarian cancer from the respective tissues.

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.

Compositional, Atomic and Molecular Analysis in Support of Materials Needs of the U.S. Air Force.

DTIC Science & Technology

1982-09-01

internally hydrogen-bonded monomer in .which the keto group is involved in the hydrogen bond but the acid carbonyl is not. 3 ) 3 - Bromopyruvic Acid...The spectra and structure of 3 - bromopyruvic acid were investigated and compared to those of pyruvic acid. It has been found that the spectra of 3 ...phase, cyclic monomer in dilute solution). The solid state spectra are quite different, however. The solid states spectra of 3 - bromopyruvic acid show a

The luminescence of nanoscale Y2Si2O7:Eu3+ materials.

PubMed

Lu, Shaozhe; Zhang, Jishen; Zhang, Jiahua

2010-03-01

The Y2Si2O7:Eu3+ sample was prepared with the sol-gel method. The Y2O3:EU3 was dispersed in SiO2, and the complex Y2Si2O7:Eu3+ particles were synthesized at high annealing temperature. The sample consisted of nearly spherical particles with an average size about 60 nm. The ultraviolet excitation spectra and emission spectra were measured. The sample excited by short ultraviolet light showed strongly red luminescence and fine monochromaticity. The luminescence was strongest from the 5D0 --> 7F2 electric dipole transition located at 611 nm. The excitation spectra of Y2Si2O7:Eu3+ excited with ultraviolet lights showed that the peak of the Eu(3+)-O2- charge transition band located at about 240 nm. During monitoring of different emission peaks of 5D0 --> 7F2, the charge transition band in the excitation spectra shifted, and the relative intensity of emission spectra changed obviously under the excitation of different ultraviolet wavelengths. These results confirmed that the Eu3+ could be excited with ultraviolet radiation of different wavelengths. At low temperature, using Eu3+ ions as fluorescence probes, we monitored the emission peaks of 5D0 --> 7F1 and 5D0 --> 7F2 transitions and measured the excitation spectra of 7F0 --> 5D0, 5D0 --> 7F1, and 5D0 --> 7F2 site-selective excitation spectra. These results indicated that Eu3+ ions are located in different local environments in the Y2Si2O7 host.

Transmission effects in unfolding electronic-vibrational electron-molecule energy-loss spectra

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

Wang Shiyang; Khakoo, Murtadha A.; Johnson, Paul V.

2006-03-15

The results of an investigation concerning the sensitivity of conventional unfolding methods applied to electronic-vibrational electron-energy-loss spectra to the transmission efficiency of electron spectrometers are presented. This investigation was made in an effort to understand differences in the differential cross sections for excitation of low-lying electronic states determined experimentally by various groups using electronic-vibrational energy-loss spectra of N{sub 2}. In these experiments, very similar spectral unfolding methods were used, which relied on similar Franck-Condon factors. However, the overall analyses of the electron scattering spectra (by the individual groups) resulted in large differences among the differential cross sections determined from thesemore » energy-loss spectra. The transmission response of the experimental apparatus to different-energy scattered electrons has often been discussed as a key factor that caused these disagreements. The present investigation shows in contrast that the effect of transmission is smaller than that required to independently explain such differences, implying that other systematic effects are responsible for the existing differences between measurements.« less

On The Spatial Homogeneity Of The Wave Spectra In Deep Water Employing ERS-2 SAR Precision Image

NASA Astrophysics Data System (ADS)

Violante-Carvalho, Nelson; Robinson, Ian; Gommenginger, Christine; Carvalho, Luiz Mariano; Goldstein, Brunno

2010-04-01

Using wave spectra extracted from image mode ERS-2 SAR, the spatial homogeneity of the wave field in deep water is investigated against directional buoy measurements. From the 100 x 100 km image, several small images of 6.4 x 6.4 km are selected and the wave spectra are computed. The locally disturbed wind velocity pat- tern, caused by the sheltering effect of large mountains near the coast, translates into the selected SAR image as regions of higher and lower wind speed. Assuming that a swell component is uniform over the whole image, SAR wave spectra retrieved from the sheltered and non-sheltered areas are intercompared. Any difference between them could be related to a possible interaction between wind sea and swell, since the wind sea part of the spectrum would be slightly different due to the different wind speeds. The results show that there is no significative variation, and apparently there is no clear difference in the swell spectra despite the different wind sea components.

[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.

Investigation of effects of background water on upwelled reflectance spectra and techniques for analysis of dilute primary-treated sewage sludge

NASA Technical Reports Server (NTRS)

Whitlock, C. H.; Usry, J. W.; Witte, W. G.; Farmer, F. H.; Gurganus, E. A.

1979-01-01

In an effort to improve understanding of the effects of variations in background water on reflectance spectra, laboratory tests were conducted with various concentrations of sewage sludge diluted with several types of background water. The results from these tests indicate that reflectance spectra for sewage-sludge mixtures are dependent upon the reflectance of the background water. Both the ratio of sewage-sludge reflectance to background-water reflectance and the ratio of the difference in reflectance to background-water reflectance show spectral variations for different turbid background waters. The difference in reflectance is the only parameter considered.

Ozone Temporal Variability in the Subarctic Region: Comparison of Satellite Measurements with Numerical Simulations

NASA Astrophysics Data System (ADS)

Shved, G. M.; Virolainen, Ya. A.; Timofeyev, Yu. M.; Ermolenko, S. I.; Smyshlyaev, S. P.; Motsakov, M. A.; Kirner, O.

2018-01-01

Fourier and wavelet spectra of time series for the ozone column abundance in the atmospheric 0-25 and 25-60 km layers are analyzed from SBUV satellite observations and from numerical simulations based on the RSHU and EMAC models. The analysis uses datasets for three subarctic locations (St. Petersburg, Harestua, and Kiruna) for 2000-2014. The Fourier and wavelet spectra show periodicities in the range from 10 days to 10 years and from 1 day to 2 years, respectively. The comparison of the spectra shows overall agreement between the observational and modeled datasets. However, the analysis has revealed differences both between the measurements and the models and between the models themselves. The differences primarily concern the Rossby wave period region and the 11-year and semiannual periodicities. Possible reasons are given for the differences between the models and the measurements.

Kinetic energy and scalar spectra in high Rayleigh number axially homogeneous buoyancy driven turbulence

NASA Astrophysics Data System (ADS)

Pawar, Shashikant S.; Arakeri, Jaywant H.

2016-06-01

Kinetic energy and scalar spectra from the measurements in high Rayleigh number axially homogeneous buoyancy driven turbulent flow are presented. Kinetic energy and concentration (scalar) spectra are obtained from the experiments wherein density difference is created using brine and fresh water and temperature spectra are obtained from the experiments in which heat is used. Scaling of the frequency spectra of lateral and longitudinal velocity near the tube axis is closer to the Kolmogorov-Obukhov scaling, while the scalar spectra show some evidence of dual scaling, Bolgiano-Obukhov scaling followed by Obukhov-Corrsin scaling. These scalings are also observed in the corresponding second order spatial structure functions of velocity and concentration fluctuations.

Unfolding neutron spectra from simulated response of thermoluminescence dosimeters inside a polyethylene sphere using GRNN neural network

NASA Astrophysics Data System (ADS)

Lotfalizadeh, F.; Faghihi, R.; Bahadorzadeh, B.; Sina, S.

2017-07-01

Neutron spectrometry using a single-sphere containing dosimeters has been developed recently, as an effective replacement for Bonner sphere spectrometry. The aim of this study is unfolding the neutron energy spectra using GRNN artificial neural network, from the response of thermoluminescence dosimeters, TLDs, located inside a polyethylene sphere. The spectrometer was simulated using MCNP5. TLD-600 and TLD-700 dosimeters were simulated at different positions in all directions. Then the GRNN was used for neutron spectra prediction, using the TLDs' readings. Comparison of spectra predicted by the network with the real spectra, show that the single-sphere dosimeter is an effective instrument in unfolding neutron spectra.

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.

MR Spectroscopy to Distinguish between Supratentorial Intraventricular Subependymoma and Central Neurocytoma.

PubMed

Ueda, Fumiaki; Aburano, Hiroyuki; Ryu, Yasuji; Yoshie, Yuichi; Nakada, Mitsutoshi; Hayashi, Yutaka; Matsui, Osamu; Gabata, Toshifumi

2017-07-10

The purpose of this study was to discriminate supratentorial intraventricular subependymoma (SIS) from central neurocytoma (CNC) using magnetic resonance spectroscopy (MRS). Single-voxel proton MRS using a 1.5T or 3T MR scanner from five SISs, five CNCs, and normal controls were evaluated. They were examined using a point-resolved spectroscopy. Automatically calculated ratios comparing choline (Cho), N-acetylaspartate (NAA), myoinositol (MI), and/or glycine (Gly) to creatine (Cr) were determined. Evaluation of Cr to unsuppressed water (USW) was also performed. Mann-Whitney U test was carried out to test the significance of differences in the metabolite ratios. Detectability of lactate (Lac) and alanine (Ala) was evaluated. Although a statistically significant difference (P < 0.0001) was observed in Cho/Cr among SIS, control spectra, and CNC, no statistical difference was noted between SIS and control spectra (P = 0.11). Statistically significant differences were observed in NAA/Cr between SIS and CNC (P = 0.04) or control spectra (P < 0.0001). A statistically significant difference was observed in MI and/or Gly to Cr between SIS and control spectra (P = 0.03), and CNC and control spectra (P < 0.0006). There were no statistical differences between SIS and CNC for MI and/or Gly to Cr (P = 0.32). Significant statistical differences were found between SIS and control spectra (P < 0.0053), control spectra and CNC (P < 0.0016), and SIS and CNC (P < 0.0083) for Cr to USW. Lac inverted doublets were confirmed in two SISs. Triplets of Lac and Ala were detected in four spectra of CNC. The present study showed that MRS can be useful in discriminating SIS from CNC.

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.

1/f2 Characteristics and Isotropy in the Fourier Power Spectra of Visual Art, Cartoons, Comics, Mangas, and Different Categories of Photographs

PubMed Central

Koch, Michael; Denzler, Joachim; Redies, Christoph

2010-01-01

Art images and natural scenes have in common that their radially averaged (1D) Fourier spectral power falls according to a power-law with increasing spatial frequency (1/f2 characteristics), which implies that the power spectra have scale-invariant properties. In the present study, we show that other categories of man-made images, cartoons and graphic novels (comics and mangas), have similar properties. Further on, we extend our investigations to 2D power spectra. In order to determine whether the Fourier power spectra of man-made images differed from those of other categories of images (photographs of natural scenes, objects, faces and plants and scientific illustrations), we analyzed their 2D power spectra by principal component analysis. Results indicated that the first fifteen principal components allowed a partial separation of the different image categories. The differences between the image categories were studied in more detail by analyzing whether the mean power and the slope of the power gradients from low to high spatial frequencies varied across orientations in the power spectra. Mean power was generally higher in cardinal orientations both in real-world photographs and artworks, with no systematic difference between the two types of images. However, the slope of the power gradients showed a lower degree of mean variability across spectral orientations (i.e., more isotropy) in art images, cartoons and graphic novels than in photographs of comparable subject matters. Taken together, these results indicate that art images, cartoons and graphic novels possess relatively uniform 1/f2 characteristics across all orientations. In conclusion, the man-made stimuli studied, which were presumably produced to evoke pleasant and/or enjoyable visual perception in human observers, form a subset of all images and share statistical properties in their Fourier power spectra. Whether these properties are necessary or sufficient to induce aesthetic perception remains to be investigated. PMID:20808863

1/f 2 Characteristics and isotropy in the fourier power spectra of visual art, cartoons, comics, mangas, and different categories of photographs.

PubMed

Koch, Michael; Denzler, Joachim; Redies, Christoph

2010-08-19

Art images and natural scenes have in common that their radially averaged (1D) Fourier spectral power falls according to a power-law with increasing spatial frequency (1/f(2) characteristics), which implies that the power spectra have scale-invariant properties. In the present study, we show that other categories of man-made images, cartoons and graphic novels (comics and mangas), have similar properties. Further on, we extend our investigations to 2D power spectra. In order to determine whether the Fourier power spectra of man-made images differed from those of other categories of images (photographs of natural scenes, objects, faces and plants and scientific illustrations), we analyzed their 2D power spectra by principal component analysis. Results indicated that the first fifteen principal components allowed a partial separation of the different image categories. The differences between the image categories were studied in more detail by analyzing whether the mean power and the slope of the power gradients from low to high spatial frequencies varied across orientations in the power spectra. Mean power was generally higher in cardinal orientations both in real-world photographs and artworks, with no systematic difference between the two types of images. However, the slope of the power gradients showed a lower degree of mean variability across spectral orientations (i.e., more isotropy) in art images, cartoons and graphic novels than in photographs of comparable subject matters. Taken together, these results indicate that art images, cartoons and graphic novels possess relatively uniform 1/f(2) characteristics across all orientations. In conclusion, the man-made stimuli studied, which were presumably produced to evoke pleasant and/or enjoyable visual perception in human observers, form a subset of all images and share statistical properties in their Fourier power spectra. Whether these properties are necessary or sufficient to induce aesthetic perception remains to be investigated.

Distribution of mean Doppler shift, spectral width, and skewness of coherent 50-MHz auroral radar backscatter

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

Watermann, J.; McNamara, A.G.; Sofko, G.J.

Some 7,700 radio aurora spectra obtained from a six link 50-MHz CW radar network set up on the Canadian prairies were analyzed with respect to the distributions of mean Doppler shift, spectral width and skewness. A comparison with recently published SABRE results obtained at 153 MHz shows substantial differences in the distributions which are probably due to different experimental and geophysical conditions. The spectra are mostly broad with mean Doppler shifts close to zero (type II spectra). The typical groupings of type I and type III spectra are clearly identified. All types appear to be in general much more symmetricmore » than those recorded with SABRE, and the skewness is only weakly dependent on the sign of the mean Doppler shift. Its distribution peaks near zero and shows a weak positive correlation with the type II Doppler shifts while the mostly positive type I Doppler shifts are slightly negatively correlated with the skewness.« less

Rapid identification of Chinese Sauce liquor from different fermentation positions with FT-IR spectroscopy

NASA Astrophysics Data System (ADS)

Li, Changwen; Wei, Jiping; Zhou, Qun; Sun, Suqin

2008-07-01

FT-IR and two-dimensional correlation spectroscopy (2D-IR) technology were applied to discriminate Chinese Sauce liquor from different fermentation positions (top, middle and bottom of fermentation cellar) for the first time. The liquors at top, middle and bottom of fermentation cellar, possessed the characteristic peaks at 1731 cm -1, 1733 cm -1 and 1602 cm -1, respectively. In the 2D correlation infrared spectra, the differences were amplified. A strong auto-peak at 1725 cm -1 showed in the 2D spectra of the Top Liquor, which indicated that the liquor might contain some ester compounds. Different from Top Liquor, three auto-peaks at 1695, 1590 and 1480 cm -1 were identified in 2D spectra of Middle Liquor, which were the characteristic absorption of acid, lactate. In 2D spectra of Bottom Liquor, two auto-peaks at 1570 and 1485 cm -1 indicated that lactate was the major component. As a result, FT-IR and 2D-IR correlation spectra technology provided a rapid and effective method for the quality analysis of the Sauce liquor.

Application of in operando UV/Vis spectroscopy in lithium-sulfur batteries.

PubMed

Patel, Manu U M; Dominko, Robert

2014-08-01

Application of UV/Vis spectroscopy for the qualitative and quantitative determination of differences in the mechanism of lithium-sulfur battery behavior is presented. With the help of catholytes prepared from chemically synthesized stoichiometric mixtures of lithium and sulfur, calibration curves for two different types of electrolyte can be constructed. First-order derivatives of UV/Vis spectra show five typical derivative peak positions in both electrolytes. In operando measurements show a smooth change in the UV/Vis spectra in the wavelength region between λ=650 and 400 nm. Derivatives are in agreement with derivative peak positions observed with catholytes. Recalculation of normalized reflections of UV/Vis spectra obtained in operando mode enable the formation of polysulfides and their concentrations to be followed. In such a way, it is possible to distinguish differences in the mechanism of polysulfide shuttling between two electrolytes and to correlate differences in capacity fading. © 2014 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim.

Reanalysis of Tyrannosaurus rex Mass Spectra.

PubMed

Bern, Marshall; Phinney, Brett S; Goldberg, David

2009-09-01

Asara et al. reported the detection of collagen peptides in a 68-million-year-old Tyrannosaurus rex bone by shotgun proteomics. This finding has been called into question as a possible statistical artifact. We reanalyze Asara et al.'s tandem mass spectra using a different search engine and different statistical tools. Our reanalysis shows a sample containing common laboratory contaminants, soil bacteria, and bird-like hemoglobin and collagen.

The anharmonic quartic force field infrared spectra of five non-linear polycyclic aromatic hydrocarbons: Benz[a]anthracene, chrysene, phenanthrene, pyrene, and triphenylene

NASA Astrophysics Data System (ADS)

Mackie, Cameron J.; Candian, Alessandra; Huang, Xinchuan; Maltseva, Elena; Petrignani, Annemieke; Oomens, Jos; Mattioda, Andrew L.; Buma, Wybren Jan; Lee, Timothy J.; Tielens, Alexander G. G. M.

2016-08-01

The study of interstellar polycyclic aromatic hydrocarbons (PAHs) relies heavily on theoretically predicted infrared spectra. Most earlier studies use scaled harmonic frequencies for band positions and the double harmonic approximation for intensities. However, recent high-resolution gas-phase experimental spectroscopic studies have shown that the harmonic approximation is not sufficient to reproduce experimental results. In our previous work, we presented the anharmonic theoretical spectra of three linear PAHs, showing the importance of including anharmonicities into the theoretical calculations. In this paper, we continue this work by extending the study to include five non-linear PAHs (benz[a]anthracene, chrysene, phenanthrene, pyrene, and triphenylene), thereby allowing us to make a full assessment of how edge structure, symmetry, and size influence the effects of anharmonicities. The theoretical anharmonic spectra are compared to spectra obtained under matrix isolation low-temperature conditions, low-resolution, high-temperature gas-phase conditions, and high-resolution, low-temperature gas-phase conditions. Overall, excellent agreement is observed between the theoretical and experimental spectra although the experimental spectra show subtle but significant differences.

The anharmonic quartic force field infrared spectra of five non-linear polycyclic aromatic hydrocarbons: Benz[a]anthracene, chrysene, phenanthrene, pyrene, and triphenylene.

PubMed

Mackie, Cameron J; Candian, Alessandra; Huang, Xinchuan; Maltseva, Elena; Petrignani, Annemieke; Oomens, Jos; Mattioda, Andrew L; Buma, Wybren Jan; Lee, Timothy J; Tielens, Alexander G G M

2016-08-28

The study of interstellar polycyclic aromatic hydrocarbons (PAHs) relies heavily on theoretically predicted infrared spectra. Most earlier studies use scaled harmonic frequencies for band positions and the double harmonic approximation for intensities. However, recent high-resolution gas-phase experimental spectroscopic studies have shown that the harmonic approximation is not sufficient to reproduce experimental results. In our previous work, we presented the anharmonic theoretical spectra of three linear PAHs, showing the importance of including anharmonicities into the theoretical calculations. In this paper, we continue this work by extending the study to include five non-linear PAHs (benz[a]anthracene, chrysene, phenanthrene, pyrene, and triphenylene), thereby allowing us to make a full assessment of how edge structure, symmetry, and size influence the effects of anharmonicities. The theoretical anharmonic spectra are compared to spectra obtained under matrix isolation low-temperature conditions, low-resolution, high-temperature gas-phase conditions, and high-resolution, low-temperature gas-phase conditions. Overall, excellent agreement is observed between the theoretical and experimental spectra although the experimental spectra show subtle but significant differences.

Comparative Modelling of the Spectra of Cool Giants

NASA Technical Reports Server (NTRS)

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

Monte Carlo derivation of filtered tungsten anode X-ray spectra for dose computation in digital mammography.

PubMed

Paixão, Lucas; Oliveira, Bruno Beraldo; Viloria, Carolina; de Oliveira, Marcio Alves; Teixeira, Maria Helena Araújo; Nogueira, Maria do Socorro

2015-01-01

Derive filtered tungsten X-ray spectra used in digital mammography systems by means of Monte Carlo simulations. Filtered spectra for rhodium filter were obtained for tube potentials between 26 and 32 kV. The half-value layer (HVL) of simulated filtered spectra were compared with those obtained experimentally with a solid state detector Unfors model 8202031-H Xi R/F & MAM Detector Platinum and 8201023-C Xi Base unit Platinum Plus w mAs in a Hologic Selenia Dimensions system using a direct radiography mode. Calculated HVL values showed good agreement as compared with those obtained experimentally. The greatest relative difference between the Monte Carlo calculated HVL values and experimental HVL values was 4%. The results show that the filtered tungsten anode X-ray spectra and the EGSnrc Monte Carlo code can be used for mean glandular dose determination in mammography.

Monte Carlo derivation of filtered tungsten anode X-ray spectra for dose computation in digital mammography*

PubMed Central

Paixão, Lucas; Oliveira, Bruno Beraldo; Viloria, Carolina; de Oliveira, Marcio Alves; Teixeira, Maria Helena Araújo; Nogueira, Maria do Socorro

2015-01-01

Objective Derive filtered tungsten X-ray spectra used in digital mammography systems by means of Monte Carlo simulations. Materials and Methods Filtered spectra for rhodium filter were obtained for tube potentials between 26 and 32 kV. The half-value layer (HVL) of simulated filtered spectra were compared with those obtained experimentally with a solid state detector Unfors model 8202031-H Xi R/F & MAM Detector Platinum and 8201023-C Xi Base unit Platinum Plus w mAs in a Hologic Selenia Dimensions system using a direct radiography mode. Results Calculated HVL values showed good agreement as compared with those obtained experimentally. The greatest relative difference between the Monte Carlo calculated HVL values and experimental HVL values was 4%. Conclusion The results show that the filtered tungsten anode X-ray spectra and the EGSnrc Monte Carlo code can be used for mean glandular dose determination in mammography. PMID:26811553

Comparison of scattering and reflection SFG: a question of phase-matching.

PubMed

de Aguiar, Hilton B; Scheu, Rüdiger; Jena, Kailash C; de Beer, Alex G F; Roke, Sylvie

2012-05-21

We present a comparison between sum frequency scattering (SFS) and reflection mode sum frequency generation (R-SFG). We have used scattering theory to describe both scattering experiments as well as reflection mode experiments. The interfacial vibrational spectrum of nanoscopic oil droplets dispersed in water was probed with SFS as well as with R-SFG. Spectra recorded in phase-matched R-SFG mode and spectra recorded with SFS from the same sample are different, which shows that different interfaces are measured. Scattering spectra at different scattering angles agree with nonlinear light scattering theory. We further present experiments with polymer films aimed at quantifying the comparative strength of R-SFG and SFS experiments.

Infrared measurements of pristine and disturbed soils 1. Spectral contrast differences between field and laboratory data

USGS Publications Warehouse

Johnson, J. R.; Lucey, P.G.; Horton, K.A.; Winter, E.M.

1998-01-01

Comparison of emissivity spectra (8-13 ??m) of pristine soils in the field with laboratory reflectance spectra of the same soils showed that laboratory spectra tend to have less spectral contrast than field spectra (see following article). We investigated this the phenomenon by measuring emission spectra of both undisturbed (in situ) and disturbed soils (prepared as if for transport to the laboratory). The disturbed soils had much less spectral contrast than the undisturbed soils in the reststrahlen region near 9 ??m. While the increased porosity of a disturbed soil can decrease spectral contrast due to multiple scattering, we hypothesize that the effect is dominantly the result of a difference in grain-size distribution of the optically active layer (i.e., fine particle coatings). This concept was proposed by Salisbury et al. (1994) to explain their observations that soils washed free of small particles adhering the larger grains exhibited greater spectral contrast than unwashed soils. Our laboratory reflectance spectra of wet- and dry-sieved soils returned from field sites also show greater spectral contrast for wet-sieved (washed) soils. We therefore propose that undisturbed soils in the field can be characterized as 'clean' soils (washed free of fine particles at the surface due to rain and wind action) and that disturbed soils represent 'dirty' soils (contaminated with fine particle coatings). The effect of packing soils in the field and laboratory also increases spectral contrast but not to the magnitude of that observed for undisturbed and wet-sieved soils. Since it is a common practice to use laboratory spectra of field samples to interpret spectra obtained remotely, we suggest that the influence of fine particle coatings on disturbed soils, if unrecognized, could influence interpretations of remote sensing data.Comparison of emissivity spectra (8-13 ??m) of pristine soils in the field with laboratory reflectance spectra of the same soils showed that laboratory spectra tend to have less spectral contrast than field spectra (see following article). We investigated this phenomenon by measuring emission spectra of both undisturbed (in situ) and disturbed soils (prepared as if for transport to the laboratory). The disturbed soils had much less spectral contrast than the undisturbed soils in the reststrahlen region near 9 ??m. While the increased porosity of a disturbed soil can decrease spectral contrast due to multiple scattering, we hypothesize that the effect is dominantly the result of a difference in grain-size distribution of the optically active layer (i.e., fine particle coatings). This concept was proposed by Salisbury et al. (1994) to explain their observations that soils washed free of small particles adhering to larger grains exhibited greater spectral contrast than unwashed soils. Our laboratory reflectance spectra of wet- and dry-sieved soils returned from field sites also show greater spectral contrast for wet-sieved (washed) soils. We therefore propose that undisturbed soils in the field can be characterized as `clean' soils (washed free of fine particles at the surface due to rain and wind action) and that disturbed soils represent `dirty' soils (contaminated with fine particle coatings). The effect of packing soils in the field and laboratory also increases spectral contrast but not to the magnitude of that observed for undisturbed and wet-sieved soils. Since it is a common practice to use laboratory spectra of field samples to interpret spectra obtained remotely, we suggest that the influence of fine particle coatings on disturbed soils, if unrecognized, could influence interpretations of remote sensing data.

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.

Structural investigation of the cocrystal formed between 5-fluorocytosine and fumaric acid based on vibrational spectroscopic technique

NASA Astrophysics Data System (ADS)

Du, Yong; Cai, Qiang; Xue, Jiadan; Zhang, Qi; Qin, Dan

2017-05-01

The vibrational spectra of 5-fluorocytosine, fumaric acid and their cocrystal were measured using terahertz time-domain spectroscopy (THz-TDS) and Raman spectroscopy at room temperature. Experimental THz results show that the cocrystal has distinct fingerprint spectra in terahertz region. The absorption peaks observed in the terahertz spectra of the cocrystal were at 0.61 and 0.91 THz. These are quite different from corresponding raw starting materials. Raman spectra also show similar results about differences between the cocrystal and corresponding raw starting materials. Density functional theory (DFT) was used to simulate the structure of the possible salt form and the cocrystal form between 5-fluorocytosine and fumaric acid. The theoretical terahertz result shows that the cocrystal form has absorption at 0.62 and 0.87 THz, which is in agreement with the experimental result. The theoretical Raman result also indicates that the cocrystal form has more possibilities than the salt form. So, it is more reasonable that the structure between 5-fluorocytosine and fumaric acid could be the corresponding cocrystal form. The characteristic bands of the cocrystal between 5-fluorocytosine and fumaric acid are also assigned based on the simulation results from the DFT calculation.

[The NIR spectra based variety discrimination for single soybean seed].

PubMed

Zhu, Da-Zhou; Wang, Kun; Zhou, Guang-Hua; Hou, Rui-Feng; Wang, Cheng

2010-12-01

With the development of soybean producing and processing, the quality breeding becomes more and more important for soybean breeders. Traditional sampling detection methods for soybean quality need to destroy the seed, and does not satisfy the requirement of earlier generation materials sieving for breeding. Near infrared (NIR) spectroscopy has been widely used for soybean quality detection. However, all these applications were referred to mass samples, and they were not suitable for little or single seed detection in breeding procedure. In the present study, the acousto--optic tunable filter (AOTF) NIR spectroscopy was used to measure the single soybean seed. Two varieties of soybean were measured, which contained 60 KENJIANDOU43 seeds and 60 ZHONGHUANG13 seeds. The results showed that NIR spectra combined with soft independent modeling of class analogy (SIMCA) could accurately discriminate the soybean varieties. The classification accuracy for KENJIANDOU43 seeds and ZHONGHUANG13 was 100%. The spectra of single soybean seed were measured at different positions, and it showed that the seed shape has significant influence on the measurement of spectra, therefore, the key point for single seed measurement was how to accurately acquire the spectra and keep their representativeness. The spectra for soybeans with glossy surface had high repeatability, while the spectra of seeds with external defects had significant difference for several measurements. For the fast sieving of earlier generation materials in breeding, one could firstly eliminate the seeds with external defects, then apply NIR spectra for internal quality detection, and in this way the influence of seed shape and external defects could be reduced.

Surface-enhanced Raman scattering of rat tissues.

PubMed

Aydin, Omer; Kahraman, Mehmet; Kiliç, Ertuğul; Culha, Mustafa

2009-06-01

Surface-enhanced Raman scattering (SERS) is proven to be a powerful tool for investigation of biological structures. In this study, tissues obtained from different rat organs are examined using SERS. The tissue samples are crushed with a pestle after sudden freezing in liquid nitrogen and mixed with a concentrated colloidal silver nanoparticle suspension. The reproducibility of SERS spectra acquired from several tissue samples from different organs is demonstrated. The collected spectra are comparatively evaluated based on the physiological function of the organ from which the tissue is obtained. The spectra from the tissues show significant differences and indicate that they can be used for tissue characterization and differentiation. The identification of the origins of the bands on the spectra is also attempted. This study suggests that SERS can be used to monitor the changes at the molecular level during metabolic changes in an organ or tissue as a result of a disease or another cause.

Reanalysis of Tyrannosaurus rex Mass Spectra

PubMed Central

Bern, Marshall; Phinney, Brett S.; Goldberg, David

2009-01-01

Asara et al. reported the detection of collagen peptides in a 68-million-year-old T. rex bone by shotgun proteomics. This finding has been called into question as a possible statistical artifact. We reanalyze Asara et al.'s tandem mass spectra using a different search engine and different statistical tools. Our reanalysis shows a sample containing common laboratory contaminants, soil bacteria, and bird-like hemoglobin and collagen. PMID:19603827

Solid-state cocrystal formation between acyclovir and fumaric acid: Terahertz and Raman vibrational spectroscopic studies.

PubMed

Cai, Qiang; Xue, Jiadan; Wang, Qiqi; Du, Yong

2017-11-05

The vibrational spectra of solid-state acyclovir, fumaric acid and their cocrystal have been investigated by using terahertz time-domain spectroscopy (THz-TDS) and Raman spectroscopy at room temperature. In experimental THz spectra, the cocrystal has absorption peaks in 0.65, 0.94 and 1.10THz respectively, while the raw materials are absolutely different in this region. Raman spectra also show similar results about differences between the cocrystal and raw materials. Density functional theory (DFT) was performed to simulate vibrational modes of different theoretical forms between acyclovir and fumaric acid. The calculation of theoretical THz spectra shows that O8C7N1H27 and the carboxyl group COOH establish a dimer theoretical cocrystal form by the hydrogen bonding effect, which makes contributions to the formation of absorption peaks in 0.70, 1.01 and 1.34THz, and agrees well with experimental observations. The theoretical Raman result also indicates that this dimer form matches with experimental results. The characteristic bands of the cocrystal between acyclovir and fumaric acid are also assigned based on the simulation results from the DFT calculation. Copyright © 2017 Elsevier B.V. All rights reserved.

Solid-state cocrystal formation between acyclovir and fumaric acid: Terahertz and Raman vibrational spectroscopic studies

NASA Astrophysics Data System (ADS)

Cai, Qiang; Xue, Jiadan; Wang, Qiqi; Du, Yong

2017-11-01

The vibrational spectra of solid-state acyclovir, fumaric acid and their cocrystal have been investigated by using terahertz time-domain spectroscopy (THz-TDS) and Raman spectroscopy at room temperature. In experimental THz spectra, the cocrystal has absorption peaks in 0.65, 0.94 and 1.10 THz respectively, while the raw materials are absolutely different in this region. Raman spectra also show similar results about differences between the cocrystal and raw materials. Density functional theory (DFT) was performed to simulate vibrational modes of different theoretical forms between acyclovir and fumaric acid. The calculation of theoretical THz spectra shows that O8dbnd C7sbnd N1sbnd H27 and the carboxyl group sbnd COOH establish a dimer theoretical cocrystal form by the hydrogen bonding effect, which makes contributions to the formation of absorption peaks in 0.70, 1.01 and 1.34 THz, and agrees well with experimental observations. The theoretical Raman result also indicates that this dimer form matches with experimental results. The characteristic bands of the cocrystal between acyclovir and fumaric acid are also assigned based on the simulation results from the DFT calculation.

Ligand field photofragmentation spectroscopy of [Ag(L)N]2+ complexes in the gas phase: experiment and theory.

PubMed

Guan, Jingang; Puskar, Ljiljana; Esplugas, Ricardo O; Cox, Hazel; Stace, Anthony J

2007-08-14

Experiments have been undertaken to record photofragmentation spectra from a series of [Ag(L)N]2+ complexes in the gas phase. Spectra have been obtained for silver(II) complexed with the ligands (L): acetone, 2-pentanone, methyl-vinyl ketone, pyridine, and 4-methyl pyridine (4-picoline) with N in the range of 4-7. A second series of experiments using 1,1,1,3-fluoroacetone, acetonitrile, and CO2 as ligands failed to show any evidence of photofragmentation. Interpretation of the experimental data has come from time-dependent density functional theory (TDDFT), which very successfully accounts for trends in the spectra in terms of subtle differences in the properties of the ligands. Taking a sample of three ligands, acetone, pyridine, and acetonitrile, the calculations show all the spectral transitions to involve ligand-to-metal charge transfer, and that wavelength differences (or lack of spectra) arise from small changes in the energies of the molecular orbitals concerned. The calculations account for an absence in the spectra of any effects due to Jahn-Teller distortion, and they also reveal structural differences between complexes where the coordinating atom is either oxygen or nitrogen that have implications for the stability of silver(II) compounds. Where possible, comparisons have also been made with the physical properties of condensed phase silver(II) complexes.

Distinguishing Vaccinium Species by Chemical Fingerprinting Based on NMR Spectra, Validated with Spectra Collected in Different Laboratories

PubMed Central

Markus, Michelle A.; Ferrier, Jonathan; Luchsinger, Sarah M.; Yuk, Jimmy; Cuerrier, Alain; Balick, Michael J.; Hicks, Joshua M.; Killday, K. Brian; Kirby, Christopher W.; Berrue, Fabrice; Kerr, Russell G.; Knagge, Kevin; Gödecke, Tanja; Ramirez, Benjamin E.; Lankin, David C.; Pauli, Guido F.; Burton, Ian; Karakach, Tobias K.; Arnason, John T.; Colson, Kimberly L.

2014-01-01

A method was developed to distinguish Vaccinium species based on leaf extracts using nuclear magnetic resonance spectroscopy. Reference spectra were measured on leaf extracts from several species, including lowbush blueberry (Vaccinium angustifolium), oval leaf huckleberry (Vaccinium ovalifolium), and cranberry (Vaccinium macrocarpon). Using principal component analysis, these leaf extracts were resolved in the scores plot. Analysis of variance statistical tests demonstrated that the three groups differ significantly on PC2, establishing that the three species can be distinguished by nuclear magnetic resonance. Soft independent modeling of class analogies models for each species also showed discrimination between species. To demonstrate the robustness of nuclear magnetic resonance spectroscopy for botanical identification, spectra of a sample of lowbush blueberry leaf extract were measured at five different sites, with different field strengths (600 versus 700 MHz), different probe types (cryogenic versus room temperature probes), different sample diameters (1.7 mm versus 5 mm), and different consoles (Avance I versus Avance III). Each laboratory independently demonstrated the linearity of their NMR measurements by acquiring a standard curve for chlorogenic acid (R2 = 0.9782 to 0.9998). Spectra acquired on different spectrometers at different sites classifed into the expected group for the Vaccinium spp., confirming the utility of the method to distinguish Vaccinium species and demonstrating nuclear magnetic resonance fingerprinting for material validation of a natural health product. PMID:24963620

Optical image and laser slope meter intercomparisons of high-frequency waves

NASA Technical Reports Server (NTRS)

Lubard, S. C.; Krimmel, J. E.; Thebaud, L. R.; Evans, D. D.; Shemdin, O. H.

1980-01-01

Spectral analyses of optical images of the ocean surface, obtained by a digital video system, are presented and compared with wave data measured simultaneously by the JPL Waverider-mounted laser slope meter. The image analyses, which incorporate several new ideas, provide two-dimensional wave number spectra of slope, covering wavelengths from 10 cm to 10 m. These slope spectra are converted to wave height spectra by a new technique which includes the effects of sky radiance gradients. Space-time spectra are also presented for waves whose frequencies are less than 2 Hz. The JPL slope frequency spectra are compared with image wave number spectra which have been converted to frequency spectra by use of the gravity wave dispersion relation. Results of comparisons between the frequency spectra obtained from the two different measurements show reasonable agreement for frequencies less than 3 Hz.

Thermal, optical and vibrational studies of tyrosine doped LaF3:Ce nanoparticles for bioimaging and biotagging

NASA Astrophysics Data System (ADS)

Singh, Amit T.

2018-05-01

Upconversion quantum dots of tyrosine doped LaF3:Ce nanoparticles have been synthesized by wet chemical route. The thermal studies (TGA/DTA) confirm the crystallinity and stability of different phases of synthesized nanoparticles. The UV-Visible spectra show multiple absorption edges at 215.60 nm and 243.10 nm indicating quantum dot nature of the synthesized nanoparticles. The PL spectra showed upconversion with sharp emission peak at 615 nm (red colour). The FT-RAMAN spectra of the synthesized nanoparticles show the modification of the surface of the nanoparticles in the form of functional groups and skeletal groups. Upconversion nature of the synthesized nanoparticles indicates their potential application in bioimaging and biotagging.

Linear model correction: A method for transferring a near-infrared multivariate calibration model without standard samples.

PubMed

Liu, Yan; Cai, Wensheng; Shao, Xueguang

2016-12-05

Calibration transfer is essential for practical applications of near infrared (NIR) spectroscopy because the measurements of the spectra may be performed on different instruments and the difference between the instruments must be corrected. For most of calibration transfer methods, standard samples are necessary to construct the transfer model using the spectra of the samples measured on two instruments, named as master and slave instrument, respectively. In this work, a method named as linear model correction (LMC) is proposed for calibration transfer without standard samples. The method is based on the fact that, for the samples with similar physical and chemical properties, the spectra measured on different instruments are linearly correlated. The fact makes the coefficients of the linear models constructed by the spectra measured on different instruments are similar in profile. Therefore, by using the constrained optimization method, the coefficients of the master model can be transferred into that of the slave model with a few spectra measured on slave instrument. Two NIR datasets of corn and plant leaf samples measured with different instruments are used to test the performance of the method. The results show that, for both the datasets, the spectra can be correctly predicted using the transferred partial least squares (PLS) models. Because standard samples are not necessary in the method, it may be more useful in practical uses. Copyright © 2016 Elsevier B.V. All rights reserved.

Hemoglobin spectra affect measurement of tissue oxygen saturation

NASA Astrophysics Data System (ADS)

Ostojic, Daniel; Kleiser, Stefan; Nasseri, Nassim; Isler, Helene; Scholkmann, Felix; Karen, Tanja; Wolf, Martin

2018-02-01

Tissue oxygen saturation (StO2) is a valuable clinical parameter e.g. for intensive care applications or monitoring during surgery. Studies showed that near-infrared spectroscopy (NIRS) based tissue oximeters of different brands give systematically different readings of StO2. Usually these readings are linearly correlated and therefore StO2 readings from one instrument can easily be converted to those of another instrument. However, it is interesting to understand why there is this difference. One reason may be that different brands employ different spectra of hemoglobin. The aim here was to investigate how these different absorption spectra of hemoglobin affect the StO2 readings. Therefore, we performed changes in StO2 in a phantom experiment with real human hemoglobin at three different concentrations (26.5, 45 and 70 μM): desaturation by yeast consuming the oxygen and re-saturation by bubbling oxygen gas. The partial pressure of O2 in the liquid changed from at least 10 kPa to 0 kPa and ISS OxiplexTS, a frequency-domain NIRS instrument, was used to monitor changes of StO2. When we employed two different absorption spectra for hemoglobin, StO2 values were comparable in the normal physiological range. However, particularly at high and low StO2 values, a difference of >6% between these two spectra were noticed. Such a difference of >6% is substantial and relevant for medical applications. This may partly explain why different brands of NIRS instruments provide different StO2 readings. The hemoglobin spectra are therefore a factor to be considered for future developments and applications of NIRS oximeters.

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

PubMed

Milman, Boris L

2005-01-01

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

How and How Much Molecular Conformation Affects Electronic Circular Dichroism: The Case of 1,1-Diarylcarbinols.

PubMed

Padula, Daniele; Pescitelli, Gennaro

2018-01-09

Chiroptical spectra such as electronic circular dichroism (ECD) are said to be much more sensitive to conformation than their non-chiroptical counterparts, however, it is difficult to demonstrate such a common notion in a clear-cut way. We run DFT and TDDFT calculations on two closely related 1,1-diarylmethanols which show mirror-image ECD spectra for the same absolute configuration. We demonstrate that the main reason for the different chiroptical response of the two compounds lies in different conformational ensembles, caused by a single hydrogen-to-methyl substitution. We conclude that two compounds, having the same configuration but different conformation, may exhibit mirror-image ECD signals, stressing the importance and impact of conformational factors on ECD spectra.

SPEXTRA: Optimal extraction code for long-slit spectra in crowded fields

NASA Astrophysics Data System (ADS)

Sarkisyan, A. N.; Vinokurov, A. S.; Solovieva, Yu. N.; Sholukhova, O. N.; Kostenkov, A. E.; Fabrika, S. N.

2017-10-01

We present a code for the optimal extraction of long-slit 2D spectra in crowded stellar fields. Its main advantage and difference from the existing spectrum extraction codes is the presence of a graphical user interface (GUI) and a convenient visualization system of data and extraction parameters. On the whole, the package is designed to study stars in crowded fields of nearby galaxies and star clusters in galaxies. Apart from the spectrum extraction for several stars which are closely located or superimposed, it allows the spectra of objects to be extracted with subtraction of superimposed nebulae of different shapes and different degrees of ionization. The package can also be used to study single stars in the case of a strong background. In the current version, the optimal extraction of 2D spectra with an aperture and the Gaussian function as PSF (point spread function) is proposed. In the future, the package will be supplemented with the possibility to build a PSF based on a Moffat function. We present the details of GUI, illustrate main features of the package, and show results of extraction of the several interesting spectra of objects from different telescopes.

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.

Relevance of Light Spectra to Growth of the Rearing Tiger Puffer Takifugu rubripes

PubMed Central

Kim, Byeong-Hoon; Hur, Sung-Pyo; Hur, Sang-Woo; Lee, Chi-Hoon; Lee, Young-Don

2016-01-01

In fish, light (photoperiod, intensity and spectra) is main regulator in many physiological actions includinggrowth. We investigate the effect of light spectra on the somatic growth and growth-related gene expression in the rearing tiger puffer. Fish was reared under different light spectra (blue, green and red) for 8 weeks. Fish body weight and total length were promoted when reared under green light condition than red light condition. Expression of somatostatins (ss1 and ss2) in brain were showed higher expression under red light condition than green light condition. The ss3 mRNA was observed only higher expression in blue light condition. Expression of growth hormone (gh) in pituitary was detected no different levels between experimental groups. However, the fish of green light condition group was showed more high weight gain and feed efficiency than other light condition groups. Our present results suggest that somatic growth of tiger puffer is induced under green light condition because of inhibiting ss mRNA expression in brain by effect of green wavelength. PMID:27294208

A simple model for strong ground motions and response spectra

USGS Publications Warehouse

Safak, Erdal; Mueller, Charles; Boatwright, John

1988-01-01

A simple model for the description of strong ground motions is introduced. The model shows that response spectra can be estimated by using only four parameters of the ground motion, the RMS acceleration, effective duration and two corner frequencies that characterize the effective frequency band of the motion. The model is windowed band-limited white noise, and is developed by studying the properties of two functions, cumulative squared acceleration in the time domain, and cumulative squared amplitude spectrum in the frequency domain. Applying the methods of random vibration theory, the model leads to a simple analytical expression for the response spectra. The accuracy of the model is checked by using the ground motion recordings from the aftershock sequences of two different earthquakes and simulated accelerograms. The results show that the model gives a satisfactory estimate of the response spectra.

[Effects of dynamic high-pressure microfluidization on the structure of waxy rice starch].

PubMed

Tu, Zong-Cai; Zhu, Xiu-Mei; Chen, Gang; Wang, Hui; Zhang, Bo; Huang, Xiao-Qin; Li, Zhi

2010-03-01

The effects of dynamic ultra high-pressure microfluidization on the structure of waxy rice starch solutions (6%) were analyzed using SEM, UV-Vis spectra, polarized light microscopy, and X-ray diffraction spectra. The results showed that: SEM graphs demonstrated that the crystal structure of waxy rice starch under different pressure treatment was destroyed with different degrees and impacted into flake up to 160 MPa; from the ultraviolet-visible spectrum we know the reduction in the blue iodine value and the decrease in the amylopectin content, which illustrated that the structure of waxy rice starch was fractured; polarized microscopic images showed that the polarization crosses of starch molecules became misty with the pressure increasing, and most of starch molecules lost polarization cross when the pressure reached 160 MPa; X-ray diffraction spectra indicated that relative crystallinity began to decline at 120 MPa with pressure treatment, and the decreased amplitude was slightly lower.

The Effect of Postmastectomy Radiation Therapy on Breast Implants: Material Analysis on Silicone and Polyurethane Prosthesis.

PubMed

Lo Torto, Federico; Relucenti, Michela; Familiari, Giuseppe; Vaia, Nicola; Casella, Donato; Matassa, Roberto; Miglietta, Selenia; Marinozzi, Franco; Bini, Fabiano; Fratoddi, Ilaria; Sciubba, Fabio; Cassese, Raffaele; Tombolini, Vincenzo; Ribuffo, Diego

2018-05-17

The pathogenic mechanism underlying capsular contracture is still unknown. It is certainly a multifactorial process, resulting from human body reaction, biofilm activation, bacteremic seeding, or silicone exposure. The scope of the present article is to investigate the effect of hypofractionated radiotherapy protocol (2.66 Gy × 16 sessions) both on silicone and polyurethane breast implants. Silicone implants and polyurethane underwent irradiation according to a hypofractionated radiotherapy protocol for the treatment of breast cancer. After irradiation implant shells underwent mechanical, chemical, and microstructural evaluation by means of tensile testing, infrared spectra in attenuated total reflectance mode, nuclear magnetic resonance, and field emission scanning electron microscopy. At superficial analysis, irradiated silicone samples show several visible secondary and tertiary blebs. Polyurethane implants showed an open cell structure, which closely resembles a sponge. Morphological observation of struts from treated polyurethane sample shows a more compact structure, with significantly shorter and thicker struts compared with untreated sample. The infrared spectra in attenuated total reflectance mode spectra of irradiated and control samples were compared either for silicon and polyurethane samples. In the case of silicone-based membranes, treated and control specimens showed similar bands, with little differences in the treated one. Nuclear magnetic resonance spectra on the fraction soluble in CDCl3 support these observations. Tensile tests on silicone samples showed a softer behavior of the treated ones. Tensile tests on Polyurethane samples showed no significant differences. Polyurethane implants seem to be more resistant to radiotherapy damage, whereas silicone prosthesis showed more structural, mechanical, and chemical modifications.

Fiber Surface Modification Technology for Fiber-Optic Localized Surface Plasmon Resonance Biosensors

PubMed Central

Zhang, Qiang; Xue, Chenyang; Yuan, Yanling; Lee, Junyang; Sun, Dong; Xiong, Jijun

2012-01-01

Considerable studies have been performed on the development of optical fiber sensors modified by gold nanoparticles based on the localized surface plasmon resonance (LSPR) technique. The current paper presents a new approach in fiber surface modification technology for biosensors. Star-shaped gold nanoparticles obtained through the seed-mediated solution growth method were found to self-assemble on the surface of tapered optical fibers via amino- and mercapto-silane coupling agents. Transmitted power spectra of 3-aminopropyltrimethoxy silane (APTMS)-modified fiber were obtained, which can verify that the silane coupling agent surface modification method is successful. Transmission spectra are characterized in different concentrations of ethanol and gentian violet solutions to validate the sensitivity of the modified fiber. Assembly using star-shaped gold nanoparticles and amino/mercapto silane coupling agent are analyzed and compared. The transmission spectra of the gold nanoparticles show that the nanoparticles are sensitive to the dielectric properties of the surrounding medium. After the fibers are treated in t-dodecylmercaptan to obtain their transmission spectra, APTMS-modified fiber becomes less sensitive to different media, except that modified by 3-mercaptopropyltrimethoxy silane (MPTMS). Experimental results of the transmission spectra show that the surface modified by the gold nanoparticles using MPTMS is firmer compared to that obtained using APTMS. PMID:22736974

Distinguishing Vaccinium species by chemical fingerprinting based on NMR spectra, validated with spectra collected in different laboratories.

PubMed

Markus, Michelle A; Ferrier, Jonathan; Luchsinger, Sarah M; Yuk, Jimmy; Cuerrier, Alain; Balick, Michael J; Hicks, Joshua M; Killday, K Brian; Kirby, Christopher W; Berrue, Fabrice; Kerr, Russell G; Knagge, Kevin; Gödecke, Tanja; Ramirez, Benjamin E; Lankin, David C; Pauli, Guido F; Burton, Ian; Karakach, Tobias K; Arnason, John T; Colson, Kimberly L

2014-06-01

A method was developed to distinguish Vaccinium species based on leaf extracts using nuclear magnetic resonance spectroscopy. Reference spectra were measured on leaf extracts from several species, including lowbush blueberry (Vaccinium angustifolium), oval leaf huckleberry (Vaccinium ovalifolium), and cranberry (Vaccinium macrocarpon). Using principal component analysis, these leaf extracts were resolved in the scores plot. Analysis of variance statistical tests demonstrated that the three groups differ significantly on PC2, establishing that the three species can be distinguished by nuclear magnetic resonance. Soft independent modeling of class analogies models for each species also showed discrimination between species. To demonstrate the robustness of nuclear magnetic resonance spectroscopy for botanical identification, spectra of a sample of lowbush blueberry leaf extract were measured at five different sites, with different field strengths (600 versus 700 MHz), different probe types (cryogenic versus room temperature probes), different sample diameters (1.7 mm versus 5 mm), and different consoles (Avance I versus Avance III). Each laboratory independently demonstrated the linearity of their NMR measurements by acquiring a standard curve for chlorogenic acid (R(2) = 0.9782 to 0.9998). Spectra acquired on different spectrometers at different sites classifed into the expected group for the Vaccinium spp., confirming the utility of the method to distinguish Vaccinium species and demonstrating nuclear magnetic resonance fingerprinting for material validation of a natural health product. Georg Thieme Verlag KG Stuttgart · New York.

Molecule signatures in photoluminescence spectra of transition metal dichalcogenides

NASA Astrophysics Data System (ADS)

Feierabend, Maja; Berghäuser, Gunnar; Selig, Malte; Brem, Samuel; Shegai, Timur; Eigler, Siegfried; Malic, Ermin

2018-01-01

Monolayer transition metal dichalcogenides (TMDs) show an optimal surface-to-volume ratio and are thus promising candidates for novel molecule sensor devices. It was recently predicted that a certain class of molecules exhibiting a large dipole moment can be detected through the activation of optically inaccessible (dark) excitonic states in absorption spectra of tungsten-based TMDs. In this paper, we investigate the molecule signatures in photoluminescence spectra in dependence of a number of different experimentally accessible quantities, such as excitation density, temperature, as well as molecular characteristics including the dipole moment and its orientation, molecule-TMD distance, molecular coverage, and distribution. We show that under certain optimal conditions even room-temperature detection of molecules can be achieved.

SN 1994I in M51 and the nature of type Ibc supernovae

NASA Technical Reports Server (NTRS)

Wheeler, J. C.; Harkness, R. P.; Clocchiatti, A.; Benetti, S.; Brotherton, M. S.; Depoy, D. L.; Elias, J.

1994-01-01

Early spectra of SN 1994I in M51 (NGC 5194) are presented along with arguments that is a member of the class of helium-poor Type Ic supernovae. The issue of H and He in the spectra of Type Ib and Ic events is reexamined with the conclusion that Type Ib eject substantially less H than even transition events like SN 1993J and that Type Ic eject substantially less He than Type Ib and their optical spectra are consistent with no H or He. Type Ic show and absorption of the Si II lambda 6355 blend that characterizes Type Ia. This feature requires only a solar abundance of Si. Some Type Ic show an absorption that is probably C II lambda 6580. IR spectra are presented of SN 1990W which show the line of He I lambda 10830. The strength of this feature and the rather slow decay of the late time light curve suggest that this event could be better classified as a Type Ib. Even if trace abundances of H are present in Type Ib and of He in Type Ic the spectral differences still imply a distinctly different evolution for the progenitors of Type Ib from Type Ic and events like SN 1993J.

Structural investigation of the cocrystal formed between 5-fluorocytosine and fumaric acid based on vibrational spectroscopic technique.

PubMed

Du, Yong; Cai, Qiang; Xue, Jiadan; Zhang, Qi; Qin, Dan

2017-05-05

The vibrational spectra of 5-fluorocytosine, fumaric acid and their cocrystal were measured using terahertz time-domain spectroscopy (THz-TDS) and Raman spectroscopy at room temperature. Experimental THz results show that the cocrystal has distinct fingerprint spectra in terahertz region. The absorption peaks observed in the terahertz spectra of the cocrystal were at 0.61 and 0.91THz. These are quite different from corresponding raw starting materials. Raman spectra also show similar results about differences between the cocrystal and corresponding raw starting materials. Density functional theory (DFT) was used to simulate the structure of the possible salt form and the cocrystal form between 5-fluorocytosine and fumaric acid. The theoretical terahertz result shows that the cocrystal form has absorption at 0.62 and 0.87THz, which is in agreement with the experimental result. The theoretical Raman result also indicates that the cocrystal form has more possibilities than the salt form. So, it is more reasonable that the structure between 5-fluorocytosine and fumaric acid could be the corresponding cocrystal form. The characteristic bands of the cocrystal between 5-fluorocytosine and fumaric acid are also assigned based on the simulation results from the DFT calculation. Copyright © 2017 Elsevier B.V. All rights reserved.

Temperature Dependence of Magnetically Active Charge Excitations in Magnetite across the Verwey Transition

NASA Astrophysics Data System (ADS)

Taguchi, M.; Chainani, A.; Ueda, S.; Matsunami, M.; Ishida, Y.; Eguchi, R.; Tsuda, S.; Takata, Y.; Yabashi, M.; Tamasaku, K.; Nishino, Y.; Ishikawa, T.; Daimon, H.; Todo, S.; Tanaka, H.; Oura, M.; Senba, Y.; Ohashi, H.; Shin, S.

2015-12-01

We study the electronic structure of bulk single crystals and epitaxial films of Fe3 O4 . Fe 2 p core level spectra show clear differences between hard x-ray (HAX) and soft x-ray photoemission spectroscopy (PES). The bulk-sensitive spectra exhibit temperature (T ) dependence across the Verwey transition, which is missing in the surface-sensitive spectra. By using an extended impurity Anderson full-multiplet model—and in contrast to an earlier peak assignment—we show that the two distinct Fe species (A and B site) and the charge modulation at the B site are responsible for the newly found double peaks in the main peak above TV and its T -dependent evolution. The Fe 2 p HAXPES spectra show a clear magnetic circular dichroism (MCD) in the metallic phase of magnetized 100-nm-thick films. The model calculations also reproduce the MCD and identify the contributions from magnetically distinct A and B sites. Valence band HAXPES shows a finite density of states at EF for the polaronic half metal with a remnant order above TV and a clear gap formation below TV. The results indicate that the Verwey transition is driven by changes in the strongly correlated and magnetically active B -site electronic states, consistent with resistivity and optical spectra.

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

PubMed

Yan, Yan; Zhang, Kaizhong

2016-12-23

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

Simultaneous Constraints on the Spectrum of the Extragalactic Background Light and the Intrinsic TeV Spectra of Markarian 421, Markarian 501, and H1426+428

NASA Astrophysics Data System (ADS)

Dwek, Eli; Krennrich, Frank

2005-01-01

Very high energy (~TeV) γ-rays from blazars are attenuated by photons from the extragalactic background light (EBL). Observations of blazars can therefore provide an ideal opportunity for determining the EBL intensity if their intrinsic spectrum is known. Conversely, knowledge of the EBL intensity can be used to determine the intrinsic blazar spectrum. Unfortunately, neither the EBL intensity nor the intrinsic blazar spectrum is known with high enough precision to accurately derive one quantity from the other. In this paper we use the most recent data on the EBL to construct 12 different realizations representing all possible permutations between EBL limits and the detections in the different wavelength regions. These realizations explore a significantly larger range of allowable EBL spectra than any previous studies. We show that these realizations can be used to explore the effects of the EBL on the inferred spectra of blazars. Concentrating on the two relatively nearby (z~0.03) blazars Mrk 421 and 501, we derive their intrinsic spectra and peak γ-ray energies for the different EBL realizations. Some EBL spectra give rise to ``unphysical'' intrinsic blazar spectra, characterized by an exponential rise at high TeV energies. We use the F-test to show that some of these exponential rises are statistically insignificant. Consequently, statements regarding the existence of an ``IR background-TeV γ-ray crisis'' are unfounded on the basis of our present knowledge of the EBL. EBL spectra that do give rise to unphysical blazar spectra are regarded as invalid realizations of the EBL. Those that do not thus define new constraints on the EBL spectrum and are used to derive new limits on the intensity and the peak γ-ray energy of these two blazars. In particular, we derive an upper limit of ~15 nW m-2 sr-1 on the 60 μm EBL intensity and find the peak energies of the Mrk 421 and Mrk 501 sources to be very similar, between 0.5-1.2 and 0.8-2.5 TeV, respectively. We also show that the intrinsic spectrum of Mrk 421 during a period of intense flaring activity has a peak energy that seems to shift to higher energies at higher flux states. For the most distant blazar H1426+428 (z=0.129), most EBL realizations give rise to spectra that peak between ~1 and 5 TeV, with some suggesting peaks below 400 GeV and above ~10 TeV. These results provide important constraints on the different particle acceleration mechanisms and the generation of the γ-ray emission. Finally, we also show that uncertainties in the absolute calibration of the γ-ray energies with atmospheric Cerenkov telescopes have an important impact on the intrinsic blazar spectra. These systematic uncertainties will be improved with the next generations of telescopes that will also cover a wider range of γ-ray energies, providing further insights into the intrinsic spectrum of TeV blazars.

ExoCross: Spectra from molecular line lists

NASA Astrophysics Data System (ADS)

Yurchenko, Sergei N.; Al-Refaie, Ahmed; Tennyson, Jonathan

2018-03-01

ExoCross generates spectra and thermodynamic properties from molecular line lists in ExoMol, HITRAN, or several other formats. The code is parallelized and also shows a high degree of vectorization; it works with line profiles such as Doppler, Lorentzian and Voigt and supports several broadening schemes. ExoCross is also capable of working with the recently proposed method of super-lines. It supports calculations of lifetimes, cooling functions, specific heats and other properties. ExoCross converts between different formats, such as HITRAN, ExoMol and Phoenix, and simulates non-LTE spectra using a simple two-temperature approach. Different electronic, vibronic or vibrational bands can be simulated separately using an efficient filtering scheme based on the quantum numbers.

Spatially resolved vacuum tunneling spectroscopy on Bi 2Sr 2CaCu 2O 8 by STM at 4.8K

NASA Astrophysics Data System (ADS)

Renner, Ch.; Fischer, Ø.; Kent, A. D.; Mitzi, D. B.; Kapitulnik, A.

1994-02-01

We report scanning tunneling spectroscopy investigations on in-situ cleaved superconducting Bi 2Sr 2CaCu 2O 8 single crystals. Although many investigators report reproducible tunneling studies on high temperature superconductors, there nevertheless remains uncertainties about the correct intrinsic shape of the tunneling spectra. We have been able to obtain higly reproducible spectra while scanning single crystal surfaces in many different areas and taking a spectra every 5Å along lines of several hundred Ångstroms. Furthermore, we show that the spectra are independent of modifacations of the barrier obtained by changing the tip/sample distance. The experimental density of states clearly shows some filling of the gap which does not fit with a BCS-like s-wave prediction, even if some scattering in the tunneling process is accounted for.

Singular spectrum analysis of sleep EEG in insomnia.

PubMed

Aydın, Serap; Saraoǧlu, Hamdi Melih; Kara, Sadık

2011-08-01

In the present study, the Singular Spectrum Analysis (SSA) is applied to sleep EEG segments collected from healthy volunteers and patients diagnosed by either psycho physiological insomnia or paradoxical insomnia. Then, the resulting singular spectra computed for both C3 and C4 recordings are assigned as the features to the Artificial Neural Network (ANN) architectures for EEG classification in diagnose. In tests, singular spectrum of particular sleep stages such as awake, REM, stage1 and stage2, are considered. Three clinical groups are successfully classified by using one hidden layer ANN architecture with respect to their singular spectra. The results show that the SSA can be applied to sleep EEG series to support the clinical findings in insomnia if ten trials are available for the specific sleep stages. In conclusion, the SSA can detect the oscillatory variations on sleep EEG. Therefore, different sleep stages meet different singular spectra. In addition, different healthy conditions generate different singular spectra for each sleep stage. In summary, the SSA can be proposed for EEG discrimination to support the clinical findings for psycho-psychological disorders.

New composite spectra of Mars, 0.4-5.7 μm

USGS Publications Warehouse

Erard, Stephane; Calvin, Wendy M.

1997-01-01

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

Interacting dynamic Wannier-Stark ladder driven by a periodic pulse train

NASA Astrophysics Data System (ADS)

Hino, Ken-Ichi; Tong, Xiao Min; Toshima, Nobuyuki

2008-01-01

The electronic structures of the Floquet states of the dynamic Wannier-Stark ladder (DWSL) are examined, where the DWSL is formed by driving the biased superlattices (SLs) by the periodic pulse train (PPT) with the electric field F(t) —with time t —and the temporal period 2π/ω . For a strong F(t) , interminiband interactions, namely, the ac-Zener tunneling (ac-ZT), are predominantly caused in the DWSL. Such a system is termed the interacting DWSL. In order to understand the details of the Floquet states and the modulation patterns by alteration of a couple of the PPT laser parameters, the linear absorption spectra, αabs(ωp;ω) , of optical interband transitions invoked by the monochromatic probe laser fp(t) with the frequency ωp are calculated, where the spectra are not only linear in fp(t) but also nonlinear in F(t) . The exciton effect is not included for the sake of simplicity. For the PPT driving with unit-pulse shapes largely deviated from the square and saw-toothed profiles, the spectra show unexpected dent structures, differing a great deal from the corresponding ac-ZT-free spectra basically similar to those of the original SLs just showing the ascending steplike structure. To deepen the understanding of this anomaly, the spectra of αabs0(ωp;ω)∝∂αabs(ωp;ω)/∂ωp are also calculated, whereby the dent structures become spectral dips showing the negative absorption. It is found that such anomalous behavior is attributed to the ac-ZT between different minibands that accompanies emission/absorption of the nonzero net number of photons with Jω (with J a nonzero integer). This anomaly also shows the unusual time dependence in the dual-time optical susceptibility associated with αabs0(ωp;ω) . Moreover, the possibility of existence of the negative absorption in the more realistic excitonic spectra is speculated.

The variation in frequency locations in Doppler ultrasound spectra for maximum blood flow velocities in narrowed vessels.

PubMed

Zhang, Yingyun; Zhang, Yufeng; Gao, Lian; Deng, Li; Hu, Xiao; Zhang, Kexin; Li, Haiyan

2017-11-01

This study assessed the variation in the frequency locations in the Doppler ultrasound spectra for the maximum blood flow velocities of in vessels with different degrees of bilaterally axisymmetric stenosis. This was done by comparing the relationship between the velocity distributions and corresponding Doppler power spectra. First, a geometric vessel model with axisymmetric stenosis was established. This made it possible to obtain the blood flow velocity distributions for different degrees of stenosis from the solutions of the Navier-Stokes equations. Then, the Doppler spectra were calculated for the entire segment of the vessel that was covered by the sound field. Finally, the maximum frequency locations for the spectra were determined based on the intersections of the maximum values chosen from the calculated blood flow velocity distributions and their corresponding spectra. The computational analysis showed that the maximum frequencies, which corresponded to the maximum blood flow velocities for different degrees of stenosis, were located at different positions along the spectral falling edges. The location for a normal (stenosis free) vessel was in the middle of the falling edge. For vessels with increasing degrees of stenosis, this location shifted approximately linearly downward along the falling edge. For 40% stenosis, the location reached a position at the falling edge of 0.32. Results obtained using the Field II simulation tool demonstrated the validity of the theoretical analysis and calculations, and may help to improve the maximum velocity estimation accuracy for Doppler blood flow spectra in stenosed vessels. Copyright © 2017 IPEM. Published by Elsevier Ltd. All rights reserved.

Spitzer-IRS Spectroscopic Studies of Oxygen-Rich Asymptotic Giant Branch Star and Red Supergiant Star Dust Properties

NASA Astrophysics Data System (ADS)

Sargent, Benjamin A.; Srinivasan, Sundar; Speck, Angela; Volk, Kevin; Kemper, Ciska; Reach, William T.; Lagadec, Eric; Bernard, Jean-Philippe; McDonald, Iain; Meixner, Margaret

2015-01-01

We analyze the dust emission features seen in Spitzer Space Telescope Infrared Spectrograph (IRS) spectra of Oxygen-rich (O-rich) asymptotic giant branch (AGB) and red supergiant (RSG) stars. The spectra come from the Spitzer Legacy program SAGE-Spectroscopy (PI: F. Kemper) and other archival Spitzer-IRS programs. The broad 10 and 20 micron emission features attributed to amorphous dust of silicate composition seen in the spectra show evidence for systematic differences in the centroid of both emission features between O-rich AGB and RSG populations. Radiative transfer modeling using the GRAMS grid of models of AGB and RSG stars suggests that the centroid differences are due to differences in dust properties. We present an update of our investigation of differences in dust composition, size, shape, etc that might be responsible for these spectral differences. We explore how these differences may arise from the different circumstellar environments around RSG and O-rich AGB stars. BAS acknowledges funding from NASA ADAP grant NNX13AD54G.

Spitzer-IRS Spectroscopic Studies of the Properties of Dust from Oxygen-Rich Asymptotic Giant Branch and Red Supergiant Stars

NASA Astrophysics Data System (ADS)

Sargent, Benjamin A.; Speck, A.; Volk, K.; Kemper, C.; Reach, W. T.; Lagadec, E.; Bernard, J.; McDonald, I.; Meixner, M.; Srinivasan, S.

2014-01-01

We analyze the dust emission features seen in Spitzer Space Telescope Infrared Spectrograph (IRS) spectra of Oxygen-rich (O-rich) asymptotic giant branch (AGB) and red supergiant (RSG) stars. The spectra come from the Spitzer Legacy program SAGE-Spectroscopy (PI: F. Kemper) and other archival Spitzer-IRS programs. The broad 10 and 20 micron emission features attributed to amorphous dust of silicate composition seen in the spectra show evidence for systematic differences in the centroid of both emission features between O-rich AGB and RSG populations. Radiative transfer modeling using the GRAMS grid of models of AGB and RSG stars suggests that the centroid differences are due to differences in dust properties. We investigate differences in dust composition, size, shape, etc that might be responsible for these spectral differences. We explore how these differences may arise from the different circumstellar environments around RSG and O-rich AGB stars. BAS acknowledges funding from NASA ADAP grant NNX13AD54G.

Multispectral analysis of biological agents to implement a quick tool for stand-off biological detection

NASA Astrophysics Data System (ADS)

Carestia, M.; Pizzoferrato, R.; Lungaroni, M.; Gabriele, J.; Ludovici, G. M.; Cenciarelli, O.; Gelfusa, M.; Murari, A.; Malizia, A.; Gaudio, P.

2015-10-01

With the aim of identifying an approach to exploit the differences in the fluorescence signatures of biological agents BAs, we have investigated the response of some BAs simulants to a set of different excitation wavelengths in the UV spectral range (i.e. 266, 273, 280, 300, 340, 355 nm). Our preliminary results on bacterial spores and vegetative forms, dispersed in water, showed that the differences in the fluorescence spectra can be enhanced, and more easily revealed, by using different excitation wavelengths. Specifically, the photo luminescence (PL) spectra coming from different species of Bacillus, in the form of spores (used as simulants of Bacillus anthracis), show significant differences under excitation at all the wavelengths, with slightly larger differences at 300, 340, 355 nm. On the other hand, the vegetative forms of two Bacillus species, did not show any appreciable difference, i.e. the PL spectra are virtually identical, for the excitation wavelengths of 266, 273, 280 nm. Conversely, small yet appreciable difference appear at 300, 340, 355 nm. Finally, large difference appear between the spore and the vegetative form of each species at all the wavelengths, with slightly larger variations at 300, 340, 355 nm. Together, these preliminary results support the hypothesis that a multi-wavelength approach could be used to improve the sensitivity and specificity of UV-LIF based BAs detection systems. The second step of this work concerns the application of a Support Vector Regression (SVR) method, as evaluated in our previous work to define a methodology for the setup of a multispectral database for the stand-off detection of BAs.

Comparison of species-resolved energy spectra from ACE EPAM and Van Allen Probes RBSPICE

NASA Astrophysics Data System (ADS)

Patterson, J.; Manweiler, J. W.; Armstrong, T. P.; Lanzerotti, L. J.; Gerrard, A. J.; Gkioulidou, M.

2013-12-01

We present a comparison between energy spectra measured by the Advanced Composition Explorer (ACE) Electron Proton Alpha Monitor (EPAM) instrument and the Van Allen Probe Ion Composition Experiment (RBSPICE) for two significant and distinct events in early 2013. The first is an impulsive solar particle event on March 17th. While intense, this event presented no significant surprises in terms of its composition or anisotropy characteristics, thus providing a good baseline for response of the trapped radiation belts as observed by the Van Allen Probes. The second solar event occurred late May 22nd and early May 23rd. This event has a much greater concentration of medium and heavy ions than the St. Patrick's Day event, as well as having very peculiar energy spectra with evidence of two distinct populations. During the St. Patrick's Day Event, the energy spectra for helium, carbon, oxygen, neon, silicon, and iron all show the same spectral power law slope -3.1. The event shows strong anisotropy with intensities differing by a factor of four for both protons and Z>1 ions. The late May event also has strong anisotropy, and in the same directions as the St. Patrick's Day Event, but with very different composition and energy spectra. The spectra are much harder with power law spectral slopes of -0.5. Additionally, there is a significant spectral bump at 3 MeV/nuc for helium that is not present in the spectra of the heavier ions. The intensities of the heavier ions, however, show an increase that is an order of magnitude greater than the increase seen for helium. The March 17 RBSPICE observations show multiple injection events lasting for less than an hour each during the Van Allen Probes B apogees. These injections are seen in protons as well as Helium and only somewhat observed in Oxygen. Spectral slopes for the observations range from approximately -5 during quiet times to double peaked events with a spectral slope of approximately -2 at the beginning of the injection for the Helium observations. The data from the May 22 storm are currently being analyzed and will be integrated into the presentation of our work.

Decomposition of mineral absorption bands using nonlinear least squares curve fitting: Application to Martian meteorites and CRISM data

NASA Astrophysics Data System (ADS)

Parente, Mario; Makarewicz, Heather D.; Bishop, Janice L.

2011-04-01

This study advances curve-fitting modeling of absorption bands of reflectance spectra and applies this new model to spectra of Martian meteorites ALH 84001 and EETA 79001 and data from the Compact Reconnaissance Imaging Spectrometer for Mars (CRISM). This study also details a recently introduced automated parameter initialization technique. We assess the performance of this automated procedure by comparing it to the currently available initialization method and perform a sensitivity analysis of the fit results to variation in initial guesses. We explore the issues related to the removal of the continuum, offer guidelines for continuum removal when modeling the absorptions and explore different continuum-removal techniques. We further evaluate the suitability of curve fitting techniques using Gaussians/Modified Gaussians to decompose spectra into individual end-member bands. We show that nonlinear least squares techniques such as the Levenberg-Marquardt algorithm achieve comparable results to the MGM model ( Sunshine and Pieters, 1993; Sunshine et al., 1990) for meteorite spectra. Finally we use Gaussian modeling to fit CRISM spectra of pyroxene and olivine-rich terrains on Mars. Analysis of CRISM spectra of two regions show that the pyroxene-dominated rock spectra measured at Juventae Chasma were modeled well with low Ca pyroxene, while the pyroxene-rich spectra acquired at Libya Montes required both low-Ca and high-Ca pyroxene for a good fit.

Deep learning approaches for detection and removal of ghosting artifacts in MR spectroscopy.

PubMed

Kyathanahally, Sreenath P; Döring, André; Kreis, Roland

2018-09-01

To make use of deep learning (DL) methods to detect and remove ghosting artifacts in clinical magnetic resonance spectra of human brain. Deep learning algorithms, including fully connected neural networks, deep-convolutional neural networks, and stacked what-where auto encoders, were implemented to detect and correct MR spectra containing spurious echo ghost signals. The DL methods were trained on a huge database of simulated spectra with and without ghosting artifacts that represent complex variations of ghost-ridden spectra, transformed to time-frequency spectrograms. The trained model was tested on simulated and in vivo spectra. The preliminary results for ghost detection are very promising, reaching almost 100% accuracy, and the DL ghost removal methods show potential in simulated and in vivo spectra, but need further refinement and quantitative testing. Ghosting artifacts in spectroscopy are problematic, as they superimpose with metabolites and lead to inaccurate quantification. Detection and removal of ghosting artifacts using traditional machine learning approaches with feature extraction/selection is difficult, as ghosts appear at different frequencies. Here, we show that DL methods perform extremely well for ghost detection if the spectra are treated as images in the form of time-frequency representations. Further optimization for in vivo spectra will hopefully confirm their "ghostbusting" capacity. Magn Reson Med 80:851-863, 2018. © 2018 International Society for Magnetic Resonance in Medicine. © 2018 International Society for Magnetic Resonance in Medicine.

UV irradiation-induced Raman spectra changes in lead silicate glasses

NASA Astrophysics Data System (ADS)

Jia, Hongzhi; Chen, Guanghui; Wang, Wencheng

2006-12-01

The Raman spectra for a series of lead silicate glasses with different PbO content before and after irradiation with different energy density by the frequency-quadrupled output of a Q-switched YAG laser (266 nm, 10 Hz repetition rate) were measured. The intensity of Pb-O band near 140 cm -1 in the Raman spectra decreases after UV irradiation and no new band appears in the Raman spectra. Exposed to the UV beam with high energy density (150 mJ/cm 2), although the total dose is smaller than the dose with low energy density (50 mJ/cm 2), the intensity of the 140 cm -1 band drops heavilier than exposed to the UV beam with low energy density. This shows that the UV irradiation can cause the broken of Pb-O bond in lead silicate glasses and the broken of Pb-O bond is related to the energy density of UV beam.

Quantitative fiber-optic Raman spectroscopy for tissue Raman measurements

NASA Astrophysics Data System (ADS)

Duraipandian, Shiyamala; Bergholt, Mads; Zheng, Wei; Huang, Zhiwei

2014-03-01

Molecular profiling of tissue using near-infrared (NIR) Raman spectroscopy has shown great promise for in vivo detection and prognostication of cancer. The Raman spectra measured from the tissue generally contain fundamental information about the absolute biomolecular concentrations in tissue and its changes associated with disease transformation. However, producing analogues tissue Raman spectra present a great technical challenge. In this preliminary study, we propose a method to ensure the reproducible tissue Raman measurements and validated with the in vivo Raman spectra (n=150) of inner lip acquired using different laser powers (i.e., 30 and 60 mW). A rapid Raman spectroscopy system coupled with a ball-lens fiber-optic Raman probe was utilized for tissue Raman measurements. The investigational results showed that the variations between the spectra measured with different laser powers are almost negligible, facilitating the quantitative analysis of tissue Raman measurements in vivo.

Resonance Raman spectroscopy of octopus rhodopsin and its photoproducts

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

Pande, C.; Pande, A.; Yue, K.T.

1987-08-11

The authors report here the resonance Raman spectra of octopus rhodopsin and its photoproducts, bathorhodopsin and acid metarhodopsin. These studies were undertaken in order to make comparisons with the well-studied bovine pigments, so as to understand the similarities and the differences in pigment structure and photochemical processes between vertebrates and invertebrates. The flow method was used to obtain the Raman spectrum of rhodopsin at 13 /sup 0/C. The bathorhodopsin spectrum was obtained by computer subtraction of the spectra containing different photostationary mixtures of rhodopsin, isorhodopsin, hypsorhodopsin, and bathorhodopsin, obtained at 12 K using the pump-probe technique and from measurements atmore » 80 K. Like their bovine counterparts, the Schiff base vibrational mode appears at approx. 1660 cm/sup -1/ in octopus rhodopsin and the photoproducts, bathorhodopsin and acid metarhodopsin, suggesting a proteonated Schiff base linkage between the chromophore and the protein. Differences between the Raman spectra of octopus rhodopsin and bathorhodopsin indicate that the formation of bathorhodopsin is associated with chromophore isomerization. This inference is substantiated by the chromophore chemical extraction data which show that, like the bovine system, octopus rhodopsin is an 11-cis pigment, while the photoproducts contain an all-trans pigment, in agreement with the previous work. The octopus rhodopsin and bathorhodopsin spectra show marked differences from their bovine counterparts in other respects, however. The differences are most dramatic in the structure-sensitive fingerprint and the HOOP regions. Thus, it appears that although the two species differ in the specific nature of the chromophore-protein interactions, the general process of visual transduction is the same.« less

Quantitative analysis of ions in spring water in three different areas of Hyogo Prefecture in Japan by far ultraviolet spectroscopy.

PubMed

Mitsuoka, Motoki; Shinzawa, Hideyuki; Morisawa, Yusuke; Kariyama, Naomi; Higashi, Noboru; Tsuboi, Motohiro; Ozaki, Yukihiro

2011-01-01

Far-ultraviolet (FUV) spectra in the 190-300 nm region were measured for spring water in Awaji-Akashi area, Tamba area and Rokko-Arima area in Hyogo Prefecture, Japan, these areas have quite different geology features. The spectra of the spring water in the Awaji-Akashi area can be divided into two groups: the spring water samples containing large amounts of NO(3)(-) and/or Cl(-), and those containing only small amounts of NO(3)(-) and Cl(-). The former shows a saturated band below 190 nm due to NO(3)(-) and/or Cl(-). These two types of spectra correspond to different lithological areas: sedimentary lithology near the sea shore containing many ions in the seawater and gravitic lithology far from the sea side, in the Awaji-Akashi area. The spring water from the Tamba area, which is far from the sea, contains relatively small amounts of NO(3)(-) and Cl(-); it does not yield a strong band in the region observed. The FUV spectra of three of four kinds of spring water samples in the Arima Hotspring show characteristic spectral patterns. They are quite different from the spectra of the spring water samples of the Rokko area. Calibration models were developed for NO(3)(-), Cl(-), SO(4)(2-), Na(+), and Mg(2+) in the nine kinds of spring water collected in the Awaji-Akashi area, Tamba, and Rokko-Arima area by using univariate analysis of the first derivative spectra and the actual values obtained by ion chromatography. NO(3)(-) yields the best results: correlation coefficient of 0.999 and standard deviation of 0.09 ppm with the wavelength of 212 nm. Cl(-) also gives good results: correlation coefficient of 0.993 and standard deviation of 0.5 ppm with the wavelength of 192 nm.

Seasonal Variations of Stratospheric Age Spectra in GEOSCCM

NASA Technical Reports Server (NTRS)

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

2011-01-01

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

Dynamics and interactions of ibuprofen in cyclodextrin nanosponges by solid-state NMR spectroscopy

PubMed Central

Ferro, Monica; Pastori, Nadia; Punta, Carlo; Melone, Lucio; Panzeri, Walter; Rossi, Barbara; Trotta, Francesco

2017-01-01

Two different formulations of cyclodextrin nanosponges (CDNS), obtained by polycondensation of β-cyclodextrin with ethylenediaminetetraacetic acid dianhydride (EDTAn), were treated with aqueous solutions of ibuprofen sodium salt (IbuNa) affording hydrogels that, after lyophilisation, gave two solid CDNS-drug formulations. 1H fast MAS NMR and 13C CP-MAS NMR spectra showed that IbuNa was converted in situ into its acidic and dimeric form (IbuH) after freeze-drying. 13C CP-MAS NMR spectra also indicated that the structure of the nanosponge did not undergo changes upon drug loading compared to the unloaded system. However, the 13C NMR spectra collected under variable contact time cross-polarization (VCT-CP) conditions showed that the polymeric scaffold CDNS changed significantly its dynamic regime on passing from the empty CDNS to the drug-loaded CDNS, thus showing that the drug encapsulation can be seen as the formation of a real supramolecular aggregate rather than a conglomerate of two solid components. Finally, the structural features obtained from the different solid-state NMR approaches reported matched the information from powder X-ray diffraction profiles. PMID:28228859

Dynamics and interactions of ibuprofen in cyclodextrin nanosponges by solid-state NMR spectroscopy.

PubMed

Ferro, Monica; Castiglione, Franca; Pastori, Nadia; Punta, Carlo; Melone, Lucio; Panzeri, Walter; Rossi, Barbara; Trotta, Francesco; Mele, Andrea

2017-01-01

Two different formulations of cyclodextrin nanosponges (CDNS), obtained by polycondensation of β-cyclodextrin with ethylenediaminetetraacetic acid dianhydride (EDTAn), were treated with aqueous solutions of ibuprofen sodium salt (IbuNa) affording hydrogels that, after lyophilisation, gave two solid CDNS-drug formulations. 1 H fast MAS NMR and 13 C CP-MAS NMR spectra showed that IbuNa was converted in situ into its acidic and dimeric form (IbuH) after freeze-drying. 13 C CP-MAS NMR spectra also indicated that the structure of the nanosponge did not undergo changes upon drug loading compared to the unloaded system. However, the 13 C NMR spectra collected under variable contact time cross-polarization (VCT-CP) conditions showed that the polymeric scaffold CDNS changed significantly its dynamic regime on passing from the empty CDNS to the drug-loaded CDNS, thus showing that the drug encapsulation can be seen as the formation of a real supramolecular aggregate rather than a conglomerate of two solid components. Finally, the structural features obtained from the different solid-state NMR approaches reported matched the information from powder X-ray diffraction profiles.

Femtosecond Raman-Induced Kerr Effect Study of Temperature-Dependent Intermolecular Dynamics in Imidazolium-Based Ionic Liquids: Effects of Anion Species and Cation Alkyl Groups.

PubMed

Kakinuma, Shohei; Ishida, Tateki; Shirota, Hideaki

2017-01-12

The temperature dependence of the intermolecular vibrational dynamics in imidazolium-based ionic liquids (ILs) with 10 different anions was studied by femtosecond Raman-induced Kerr effect spectroscopy. For all ILs investigated in this study, the intensity in the low-frequency region below 50 cm -1 increases, and the spectral density in the high-frequency region above 80 cm -1 decreases (and shows a redshift) with increasing temperature. The first phenomenon would be attributed to the activation of the translational vibrational motions, whereas the second one is ascribed to the slowing librational motion of the imidazolium ring with increasing temperature. Calculated spectra of the density of states for the intermolecular vibrations of 1-butyl-3-methylimidazolium hexafluorophosphate, which is one of the experiment samples studied here, obtained by molecular dynamics simulation agreed well with the experimental results and confirmed the spectral assignments. When we compared the difference spectra between spectra measured at various temperatures and the spectrum measured at 293 K, a clear difference was found in the ∼50 cm -1 region of the Kerr spectra of 1-butyl-3-methylimidazolium thiocyanate and 1-butyl-3-methylimidazolium dicyanamide from those of the other ILs. The difference might have originated from the librational motions of the corresponding anions. We also compared the temperature-dependent Kerr spectra of hexafluorophosphate salts of 1-butyl-3-methylimidazolium, 1-hexyl-3-methylimidazolium, and 1-heptyl-3-methylimidazolium cations. These ILs showed a similar temperature dependence, which was not affected by the alkyl group length. The temperature-dependent viscosities and glass transition temperatures of the ILs were also estimated to determine their fragilities.

Surface studies of novel oxide-free biocompatible coatings on metals

NASA Astrophysics Data System (ADS)

GAO, FENG

The valence band and core-level X-ray Photoelectron Spectroscopy (XPS) was used to probe biocompatible films formed on the surface of metals. The key to the successful adhesion of these biocompatible films is shown to be the initial formation of a thin, oxide free, etidronate film on the metal. It was not found possible to prepare the biocompatible films directly on the metal surfaces. These films formed on metals may find application in medical implants. The biocompatible films were exposed to air, water and sodium chloride for corrosion studies. The thin hydroxyapatite and etidronate film on the metal show differential charging effects that caused a doubling of the peaks in some core level spectra. This shows the coating has some electric properties such as dielectric or piezoelectric characters. This coating may have application in the insulating materials of electronic circuits or dielectric/ piezoelectric layer in bio-sensors. Experiment and calculation method of X-ray Photoelectron Spectroscopy is one powerful technology in surface and interface analysis. The valence band spectra proved especially valuable in the identification of the surface chemistry of the films, and these spectra were interpreted by comparing the experimental spectra with spectra calculated using band structure calculations which showed good agreement with experiment. The calculated spectrum could also be used to compare with the difference of experiment spectra for the investigation of the interface layers.

Polarization-Dependent Ti 2p-Resonant X-ray Raman Scattering from Ti2O3

NASA Astrophysics Data System (ADS)

Tezuka, Yasuhisa; Nakajima, Nobuo; Adachi, Jun-ichi; Morimoto, Osamu; Sato, Hitoshi; Uozumi, Takayuki

2017-12-01

Detailed resonant X-ray emission spectra (XES) and these polarization dependences of Ti2O3 were obtained by excitation at the Ti 2p absorption edge. About 100 XES spectra were observed in different polarization configurations. X-ray Raman scattering spectra showed two types of crystal field (dd) excitations as well as charge-transfer (CT) excitations. Bulk states of the powder sample were obtained by the XES measurement, which is the photon-in/photon-out method. Partial photon yields (PPYs) of some elementary excitations were extracted from the XES spectra. The CT excitations were hidden in total electron yield spectra, but these were revealed by PPY measurements. Symmetry information of these excitations was acquired on the basis of polarization dependences.

IR Spectroscopic signs of malignant neoplasms in the thyroid gland

NASA Astrophysics Data System (ADS)

Tolstorozhev, G. B.; Skornyakov, I. V.; Butra, V. A.

2012-03-01

We use Fourier transform IR spectroscopy to study thyroid tumor tissues which were removed during surgery. The IR spectra of the tissues with pathological foci are compared with data from histologic examination. In the region of N-H, C-H, and C = O stretching vibrations, the IR spectra of the tissues for thyroid cancer are different from the IR spectra of tissues without malignant formations. We identify the spectral signs of thyroid cancer. We show that IR analysis is promising for identification of thyroid pathology at the molecular level.

Reflection spectra of etched FBGs under the influence of axial contraction and stress-induced index change.

PubMed

Yang, Hang-Zhou; Lim, Kok-Sing; Qiao, Xue-Guang; Chong, Wu-Yi; Cheong, Yew-Ken; Lim, Weng-Hong; Lim, Wei-Sin; Ahmad, Harith

2013-06-17

We present a new theoretical model for the broadband reflection spectra of etched FBGs which includes the effects of axial contraction and stress-induced index change. The reflection spectra of the etched FBGs with several different taper profiles are simulated based on the proposed model. In our observation, decaying exponential profile produces a broadband reflection spectrum with good uniformity over the range of 1540-1560 nm. An etched FBG with similar taper profile is fabricated and the experimental result shows good agreement with the theoretical model.

[Analysis of pigments from Rhodotorula glutinis by Raman spectroscopy and thin layer chromatography].

PubMed

Yuan, Yu-feng; Tao, Zhan-hua; Wang, Xue; Li, Yong-qing; Liu, Jun-xian

2012-03-01

The pigments from Rhodotorula glutinis were separated by using thin layer chromatography, and the result showed that Rhodotorula glutinis cells could synthesize at least three kinds of pigments, which were beta-carotene, torulene, and torularhodin. The Raman spectra based on the three pigments were acquired, and original spectra were preprocessed by background elimination, baseline correction, and three-point-smoothing, then the averaged spectra from different pigments were investigated, and the result indicated that Raman shift which represents C-C bond was different, and the wave number of beta-carotene demonstrated the largest deviation, finally torulene and torularhodin in Rhodotorula glutinis had more content than beta-carotene. Quantitative analysis of Raman peak height ratio revealed that peak height ratio of pigments showed little difference, which could be used as parameters for further research on living cells, providing reference content of pigments. The above results suggest that Raman spectroscopy combined with thin layer chromatography can be applied to analyze pigments from Rhodotorula glutinis, provides abundant information about pigments, and serves as an effective method to study pigments.

Laboratory absorption spectra of molecules at interstellar cloud temperatures - First measurements on CO at about 97 nm

NASA Technical Reports Server (NTRS)

Smith, P. L.; Yoshino, K.; Stark, G.; Ito, K.; Stevens, M. H.

1991-01-01

In the 91-100 nm spectral region, where absorption of photons by interstellar CO usually leads to dissociation, laboratory spectra obtained at 295 K show that most CO bands are both overlapped and perturbed. Reliable band oscillator strengths cannot be extracted from such spectra. As a consequence, synthetic extreme-ultraviolet absorption spectra for CO at the low temperatures that prevail in interstellar clouds are uncertain. A supersonic expansion technique has been used to cool CO to 30 K and three bands in the 97-nm region have been studied with high spectral resolution. The measured spectrum at 30 K is in reasonable agreement with some published modeled spectra, but the ratios of integrated cross sections are somewhat different from those determined from low resolution spectra obtained at 295 K, in which the bands are blended.

Anatomical Distribution of Lipids in Human Brain Cortex by Imaging Mass Spectrometry

NASA Astrophysics Data System (ADS)

Veloso, Antonio; Astigarraga, Egoitz; Barreda-Gómez, Gabriel; Manuel, Iván; Ferrer, Isidro; Teresa Giralt, María; Ochoa, Begoña; Fresnedo, Olatz; Rodríguez-Puertas, Rafael; Fernández, José A.

2011-02-01

Molecular mass images of tissues will be biased if differences in the physicochemical properties of the microenvironment affect the intensity of the spectra. To address this issue, we have performed—by means of MALDI-TOF mass spectrometry—imaging on slices and lipidomic analysis in extracts of frontal cortex, both from the same postmortem tissue samples of human brain. An external calibration was used to achieve a mass accuracy of 10 ppm (1 σ) in the spectra of the extracts, although the final assignment was based on a comparison with previously reported species. The spectra recorded directly from tissue slices (imaging) show excellent s/n ratios, almost comparable to those obtained from the extracts. In addition, they retain the information about the anatomical distribution of the molecular species present in autopsied frozen tissue. Further comparison between the spectra from lipid extracts devoid of proteins and those recorded directly from the tissue unambiguously show that the differences in lipid composition between gray and white matter observed in the mass images are not an artifact due to microenvironmental influences of each anatomical area on the signal intensity, but real variations in the lipid composition.

Attenuated total reflectance spectroscopy of plant leaves: A tool for ecological and botanical studies

USGS Publications Warehouse

Ribeiro da Luz, B.

2006-01-01

??? Attenuated total reflectance (ATR) spectra of plant leaves display complex absorption features related to organic constituents of leaf surfaces. The spectra can be recorded rapidly, both in the field and in the laboratory, without special sample preparation. ??? This paper explores sources of ATR spectral variation in leaves, including compositional, positional and temporal variations. Interspecific variations are also examined, including the use of ATR spectra as a tool for species identification. ??? Positional spectral variations generally reflected the abundance of cutin and the epicuticular wax thickness and composition. For example, leaves exposed to full sunlight commonly showed more prominent cutin- and wax-related absorption features compared with shaded leaves. Adaxial vs. abaxial leaf surfaces displayed spectral variations reflecting differences in trichome abundance and wax composition. Mature vs. young leaves showed changes in absorption band position and intensity related to cutin, polysaccharide, and possibly amorphous silica development on and near the leaf surfaces. ??? Provided that similar samples are compared (e.g. adaxial surfaces of mature, sun-exposed leaves) same-species individuals display practically identical ATR spectra. Using spectral matching procedures to analyze an ATR database containing 117 individuals, including 32 different tree species, 83% of the individuals were correctly identified. ?? The Authors (2006).

Investigation of relations between skin cancer lesions' images and their fluorescent spectra

NASA Astrophysics Data System (ADS)

Pavlova, P.; Borisova, E.; Avramov, L.; Petkova, El.; Troyanova, P.

2010-03-01

This investigation is based on images obtained from healthy tissue and skin cancer lesions and their fluorescent spectra of cutaneous lesions derived after optical stimulation. Our analyses show that the lesions’ spectra of are different of those, obtained from normal tissue and the differences depend on the type of cancer. We use a comparison between these “healthy” and “unhealthy” spectra to define forms of variations and corresponding diseases. However, the value of the emitted light varies not only between the patients, but also depending on the position of the tested area inside of one lesion. These variations could be result from two reasons: different degree of damaging and different thickness of the suspicious lesion area. Regarded to the visible image of the lesion, it could be connected with the chroma of colour of the tested area and the lesion homogeneity that corresponds to particular disease. For our investigation, images and spectra of three non-melanoma cutanous malignant tumors are investigated, namely—basal cell carcinoma, squamous cell carcinoma, and keratoacanthoma. The images were processed obtaining the chroma by elimination of the background—healthy tissue, and applying it as a basic signal for transformation from RGB to Lab colorimetric model. The chroma of the areas of emission is compared with the relative value of fluorescence spectra. Specific spectral features are used to develop hybrid diagnostic algorithm (including image and spectral features) for differentiation of these three kinds of malignant cutaneous pathologies.

Reconstructing baryon oscillations: A Lagrangian theory perspective

NASA Astrophysics Data System (ADS)

Padmanabhan, Nikhil; White, Martin; Cohn, J. D.

2009-03-01

Recently Eisenstein and collaborators introduced a method to “reconstruct” the linear power spectrum from a nonlinearly evolved galaxy distribution in order to improve precision in measurements of baryon acoustic oscillations. We reformulate this method within the Lagrangian picture of structure formation, to better understand what such a method does, and what the resulting power spectra are. We show that reconstruction does not reproduce the linear density field, at second order. We however show that it does reduce the damping of the oscillations due to nonlinear structure formation, explaining the improvements seen in simulations. Our results suggest that the reconstructed power spectrum is potentially better modeled as the sum of three different power spectra, each dominating over different wavelength ranges and with different nonlinear damping terms. Finally, we also show that reconstruction reduces the mode-coupling term in the power spectrum, explaining why miscalibrations of the acoustic scale are reduced when one considers the reconstructed power spectrum.

[Infrared spectroscopy and XRD studies of coral fossils].

PubMed

Chen, Quan-li; Zhou, Guan-min; Yin, Zuo-wei

2012-08-01

Coral fossil is an old remain of multicellular animal on the earth, and formed by various geological processes. The structural characteristics and compositions of the coral fossils with different color and radial texture on the surface were studied by infrared absorption spectroscopy and X-ray powder diffraction analyses. The results show that the studied coral fossils mainly are composed of SiO2, and the radial microstructure characterized by the calcareous coral cross-section is preserved. It is formed by metasomatism by SiO2. The infrared absorption spectra of the coral fossil with different color and texture are essentially the same, showing typical infrared absorption spectra of the quartz jade. XRD analysis shows that the main components of the coral fossils with different color and texture are consistent and mainly composed of SiO2 with a trace amount of other minerals and without CaCO3.

Tsunami and shelf resonance on the northern Chile coast

NASA Astrophysics Data System (ADS)

Cortés, Pablo; Catalán, Patricio A.; Aránguiz, Rafael; Bellotti, Giorgio

2017-09-01

This work presents the analysis of long waves resonance in two of the main cities along the northern coast of Chile, Arica, and Iquique, where a large tsunamigenic potential remains despite recent earthquakes. By combining a modal analysis solving the equation of free surface oscillations, with the analysis of background spectra derived from in situ measurements, the spatial and temporal structures of the modes are recovered. Comparison with spectra from three tsunamis of different characteristics shows that the modes found have been excited by past events. Moreover, the two locations show different response patterns. Arica is more sensitive to the characteristics of the tsunami source, whereas Iquique shows a smaller dependency and similar response for different tsunami events. Results are further compared with other methodologies with good agreement. These findings are relevant in characterizing the tsunami hazard in the area, and the methodology can be further extended to other regions along the Chilean coast.

Fluorescence spectra of blood plasma treated with ultraviolet irradiation in vivo

NASA Astrophysics Data System (ADS)

Zalesskaya, G. A.; Maslova, T. O.

2010-09-01

We have studied the fluorescence spectra of blood plasma from patients with acute coronary syndrome, and also the effect of therapeutic doses of in vivo ultraviolet blood irradiation (UBI) on the spectra. We have established that the maxima in the fluorescence spectra of the original plasma samples, obtained from unirradiated blood, are located in the wavelength interval 330-340 nm, characteristic for the fluorescence of tryptophan residues. In extracorporeal UBI ( λ = 254 nm), we observed changes in the shape and also both a blue and a red shift in the maxima of the fluorescence spectra, differing in magnitude for blood plasma samples from different patients in the test group. We show that UBI-initiated changes in the fluorescence spectra of the plasma depend on the original pathological disturbances of metabolite levels, and also on the change in the oxygen-transport function of the blood and the acid-base balance, affecting the oxidative stability of the plasma. We have concluded that UV irradiation, activating buffer systems in the blood, has an effect on the universal and specific interactions of the tryptophan residue with the amino acid residues and water surrounding it.

Model based recovery of histological parameters starting from reflectance spectra of the colon

NASA Astrophysics Data System (ADS)

Hidovic-Rowe, Dzena; Claridge, Ela

2005-06-01

Colon cancer alters the tissue macro-architecture. Changes include increase in blood content and distortion of the collagen matrix, which affect the reflectance spectra of the colon and its colouration. We have developed a physics-based model for predicting colon tissue spectra. The colon structure is represented by three layers: mucosa, submucosa and smooth muscle. Each layer is represented by parameters defining its optical properties: molar concentration and absorption coefficients of haemoglobins, describing absorption of light; size and density of collagen fibres; refractive index of the medium and collagen fibres, describing light scattering; and layer thicknesses. Spectra were calculated using the Monte Carlo method. The output of the model was compared to experimental data comprising 50 spectra acquired in vivo from normal tissue. The extracted histological parameters showed good agreement with known values. An experiment was carried out to study the differences between normal and abnormal tissue. These were characterised by increased blood content and decreased collagen density, which is consistent with known differences between normal and abnormal tissue. This suggests that histological quantities of the colon could be computed from its reflectance spectra. The method is likely to have diagnostic value in the early detection of colon cancer.

Classification of java tea (Orthosiphon aristatus) quality using FTIR spectroscopy and chemometrics

NASA Astrophysics Data System (ADS)

Heryanto, R.; Pradono, D. I.; Marlina, E.; Darusman, L. K.

2017-05-01

Java tea (Orthosiphon aristatus) is a plant that widely used as a medicinal herb in Indonesia. Its quality is varying depends on various factors, such as cultivating area, climate and harvesting time. This study aimed to investigate the effectiveness of FTIR spectroscopy coupled with chemometrics for discriminating the quality of java tea from different cultivating area. FTIR spectra of ethanolic extracts were collected from five different regions of origin of java tea. Prior to chemometrics evaluation, spectra were pre-processed by using baselining, normalization and derivatization. Principal Components Analysis (PCA) was used to reduce the spectra to two PCs, which explained 73% of the total variance. Score plot of two PCs showed groupings of the samples according to their regions of origin. Furthermore, Partial Least Squares-Discriminant Analysis (PLSDA) was applied to the pre-processed data. The approach produced an external validation success rate of 100%. This study shows that FTIR analysis and chemometrics has discriminatory power to classify java tea based on its quality related to the region of origin.

Detection and identification of Huo-Xue-Hua-Yu decoction (HXHYD) using surface-enhanced Raman scattering (SERS) spectroscopy and multivariate analysis

NASA Astrophysics Data System (ADS)

Chen, Weiwei; Lin, Jia; Chen, Rong; Feng, Shangyuan; Yu, Yun; Lin, Duo; Huang, Meizhen; Shi, Hong; Huang, Hao

2015-04-01

We have evaluated the capabilities of surface-enhanced Raman scattering (SERS) technology for analyzing two Huo-Xue-Hua-Yu decoctions (HXHYDs) prepared according to different prescriptions. The aim of this study was to evaluate the relevance of SERS technology applied to decoction of traditional Chinese medicines (TCM). HXHYD I was prepared according to the original prescription; the same preparation method was used for the HXHYD II, except for the crudeweight ratio described in the original prescription. There was no Raman signal in conventional Raman spectra of HXHYDs. Silver nanoparticles were directly mixed with HXHYDs to enhance the Raman scattering of biochemical constituents, and high quality SERS spectra were obtained. Significant differences in SERS spectra between HXHYD I and II can be observed, which showed special changes in the percentage of biochemical constituents in different decoctions. Principal components analysis (PCA) combined with linear discriminant analysis (LDA) were employed to generate diagnostic algorithms for classification of SERS spectra of two HXHYDs, and showed that a diagnostic accuracy of 100% can be achieved. This work demonstrated that the SERS technique has potential for spectral characteristic detection for decoction of TCM with high sensitivity, and that this technique, combined with PCA-LDA, can be used for quality control of the extracted decoction of TCM and production management of Chinese herbal preparations.

De novo peptide sequencing using CID and HCD spectra pairs.

PubMed

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

2016-10-01

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

Properties of Martian Hematite at Meridiani Planum by Simultaneous Fitting of Mars Mossbauer Spectra

NASA Technical Reports Server (NTRS)

Agresti, D. G.; Fleischer, I.; Klingelhoefer, G.; Morris, R. V.

2010-01-01

Mossbauer spectrometers [1] on the two Mars Exploration Rovers (MERs) have been making measurements of surface rocks and soils since January 2004, recording spectra in 10-K-wide temperature bins ranging from 180 K to 290 K. Initial analyses focused on modeling individual spectra directly as acquired or, to increase statistical quality, as sums of single-rock or soil spectra over temperature or as sums over similar rock or soil type [2, 3]. Recently, we have begun to apply simultaneous fitting procedures [4] to Mars Mossbauer data [5-7]. During simultaneous fitting (simfitting), many spectra are modeled similarly and fit together to a single convergence criterion. A satisfactory simfit with parameter values consistent among all spectra is more likely than many single-spectrum fits of the same data because fitting parameters are shared among multiple spectra in the simfit. Consequently, the number of variable parameters, as well as the correlations among them, is greatly reduced. Here we focus on applications of simfitting to interpret the hematite signature in Moessbauer spectra acquired at Meridiani Planum, results of which were reported in [7]. The Spectra. We simfit two sets of spectra with large hematite content [7]: 1) 60 rock outcrop spectra from Eagle Crater; and 2) 46 spectra of spherule-rich lag deposits (Table 1). Spectra of 10 different targets acquired at several distinct temperatures are included in each simfit set. In the table, each Sol (martian day) represents a different target, NS is the number of spectra for a given sol, and NT is the number of spectra for a given temperature. The spectra are indexed to facilitate definition of parameter relations and constraints. An example spectrum is shown in Figure 1, together with a typical fitting model. Results. We have shown that simultaneous fitting is effective in analyzing a large set of related MER Mossbauer spectra. By using appropriate constraints, we derive target-specific quantities and the temperature dependence of certain parameters. By examining different fitting models, we demonstrate an improved fit for martian hematite modeled with two sextets rather than as a single sextet, and show that outcrop and spherule hematite are distinct. For outcrop, the weaker sextet indicates a Morin transition typical of well-crystallized and chemically pure hematite, while most of the outcrop hematite remains in a weakly ferromagnetic state at all temperatures. For spherule spectra, both sextets are consistent with weakly ferromagnetic hematite with no Morin transition. For both hematites, there is evidence for a range of particle sizes.

Rapid identification of Lonicerae japonicae Flos and Lonicerae Flos by Fourier transform infrared (FT-IR) spectroscopy and two-dimensional correlation analysis

NASA Astrophysics Data System (ADS)

Yan, Rui; Chen, Jian-bo; Sun, Su-qin; Guo, Bao-lin

2016-11-01

Lonicerae japonicae Flos (LJF) and Lonicerae Flos (LF) are widely-used herbs derived from several plants of the genus Lonicera with similar appearances. LF are usually misused or counterfeited as LJF for economically motivated adulteration. However, the saponins in LF may cause serious side-effects. In this research, the infrared spectroscopic tri-step identification approach is used to develop a simple and rapid method to discriminate LJF and LF to ensure the safety and efficacy of these herbal drugs. In the primary identification by Fourier transform infrared spectra, LJF and LF show different peaks near 1534, 1404, and 781 cm-1. In the secondary identification by the second derivative infrared spectra, LJF and LF show more different peaks near 1078, 1050, 988, 923, 855, 815, and 781 cm-1. In the tertiary identification by the two-dimensional correlation infrared spectra, the differences between LJF and LF are shown more remarkably and convincingly. The results show the potential of the infrared spectroscopic tri-step identification approach in the rapid identification of LJF and LF when the samples are too few to build a statistical recognition rule. This should be very helpful to ensure the quality, safety, and efficacy of LJF and LF for clinical applications.

A comprehensive spectrometry study of a stray neutron radiation field in scanning proton therapy.

PubMed

Mares, Vladimir; Romero-Expósito, Maite; Farah, Jad; Trinkl, Sebastian; Domingo, Carles; Dommert, Martin; Stolarczyk, Liliana; Van Ryckeghem, Laurent; Wielunski, Marek; Olko, Pawel; Harrison, Roger M

2016-06-07

The purpose of this study is to characterize the stray neutron radiation field in scanning proton therapy considering a pediatric anthropomorphic phantom and a clinically-relevant beam condition. Using two extended-range Bonner sphere spectrometry systems (ERBSS), Working Group 9 of the European Radiation Dosimetry Group measured neutron spectra at ten different positions around a pediatric anthropomorphic phantom irradiated for a brain tumor with a scanning proton beam. This study compares the different systems and unfolding codes as well as neutron spectra measured in similar conditions around a water tank phantom. The ten spectra measured with two ERBSS systems show a generally similar thermal component regardless of the position around the phantom while high energy neutrons (above 20 MeV) were only registered at positions near the beam axis (at 0°, 329° and 355°). Neutron spectra, fluence and ambient dose equivalent, H (*)(10), values of both systems were in good agreement (<15%) while the unfolding code proved to have a limited effect. The highest H (*)(10) value of 2.7 μSv Gy(-1) was measured at 329° to the beam axis and 1.63 m from the isocenter where high-energy neutrons (E  ⩾  20 MeV) contribute with about 53%. The neutron mapping within the gantry room showed that H (*)(10) values significantly decreased with distance and angular position with respect to the beam axis dropping to 0.52 μSv Gy(-1) at 90° and 3.35 m. Spectra at angles of 45° and 135° with respect to the beam axis measured here with an anthropomorphic phantom showed a similar peak structure at the thermal, fast and high energy range as in the previous water-tank experiments. Meanwhile, at 90°, small differences at the high-energy range were observed. Using ERBSS systems, neutron spectra mapping was performed to characterize the exposure of scanning proton therapy patients. The ten measured spectra provide precise information about the exposure of healthy organs to thermal, epithermal, evaporation and intra-nuclear cascade neutrons. This comprehensive spectrometry analysis can also help in understanding the tremendous literature data based rem-counters while also being of great value for general neutron shielding and radiation safety studies.

Application of the dressed-bound-state molecular strong-field approximation to above-threshold ionization of heteronuclear molecules: NO vs. CO.

PubMed

Busuladžić, M; Hasović, E; Becker, W; Milošević, D B

2012-10-07

We theoretically investigate high-order above-threshold ionization (HATI) of heteronuclear diatomic molecules applying the molecular strong-field approximation which includes dressing of the molecular bound state. We consider HATI of nitrogen monoxide molecules, which are characterized by the π symmetry of their highest occupied molecular orbital. We show that the HATI spectra of NO exhibit characteristic interference structures. We analyze the differences and similarities of the HATI spectra of NO molecules and the spectra of CO (σ symmetry) and O(2) (π(g) symmetry) molecules. The symmetry properties of the molecular HATI spectra governed by linearly and elliptically polarized fields are considered in detail. The yields of high-energy electrons, contributing to the plateau region of the photoelectron spectra, strongly depend on the employed ellipticity.

MISE: A Search for Organics on Europa

NASA Astrophysics Data System (ADS)

Whalen, Kelly; Lunine, Jonathan I.; Blaney, Diana L.

2017-01-01

NASA’s planned Europa Flyby Mission will try to assess the habitability of Jupiter’s moon, Europa. One of the selected instruments on the mission is the Mapping Imaging Spectrometer for Europa (MISE). MISE is a near-infrared imaging spectrometer that takes spectra in the 0.8-5 micron range, and it will be capable of mapping Europa’s surface chemical composition. A primary goal of the MISE instrument is to determine if Europa is capable of supporting life by searching for amino acid signatures in the infrared spectra. We present spectra of pure amino acid at MISE’s resolution, and we analyze the effect of chirality on these spectra. Lastly, we present model spectra for diluted/mixed amino acids to simulate more realistic concentrations. We show MISE can distinguish between different types of amino acids, such as isoleucine, leucine, and their enantiomers.

On the nature of solvatochromic effect: The riboflavin absorption spectrum as a case study

NASA Astrophysics Data System (ADS)

Daidone, Isabella; Amadei, Andrea; Aschi, Massimiliano; Zanetti-Polzi, Laura

2018-03-01

We present here the calculation of the absorption spectrum of riboflavin in acetonitrile and dimethyl sulfoxide using a hybrid quantum/classical approach, namely the perturbed matrix method, based on quantum mechanical calculations and molecular dynamics simulations. The calculated spectra are compared to the absorption spectrum of riboflavin previously calculated in water and to the experimental spectra obtained in all three solvents. The experimentally observed variations in the absorption spectra upon change of the solvent environment are well reproduced by the calculated spectra. In addition, the nature of the excited states of riboflavin interacting with different solvents is investigated, showing that environment effects determine a recombination of the gas-phase electronic states and that such a recombination is strongly affected by the polarity of the solvent inducing significant changes in the absorption spectra.

Determination of the botanical origin of honey by front-face synchronous fluorescence spectroscopy.

PubMed

Lenhardt, Lea; Zeković, Ivana; Dramićanin, Tatjana; Dramićanin, Miroslav D; Bro, Rasmus

2014-01-01

Front-face synchronous fluorescence spectroscopy combined with chemometrics is used to classify honey samples according to their botanical origin. Synchronous fluorescence spectra of three monofloral (linden, sunflower, and acacia), polyfloral (meadow mix), and fake (fake acacia and linden) honey types (109 samples) were collected in an excitation range of 240-500 nm for synchronous wavelength intervals of 30-300 nm. Chemometric analysis of the gathered data included principal component analysis and partial least squares discriminant analysis. Mean cross-validated classification errors of 0.2 and 4.8% were found for a model that accounts only for monofloral samples and for a model that includes both the monofloral and polyfloral groups, respectively. The results demonstrate that single synchronous fluorescence spectra of different honeys differ significantly because of their distinct physical and chemical characteristics and provide sufficient data for the clear differentiation among honey groups. The spectra of fake honey samples showed pronounced differences from those of genuine honey, and these samples are easily recognized on the basis of their synchronous fluorescence spectra. The study demonstrated that this method is a valuable and promising technique for honey authentication.

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

NASA Technical Reports Server (NTRS)

Hanna, Safwat H. Shakir

2001-01-01

Airborne Visible/Infrared Imaging Spectrometer (AVIRIS) data from Blythe, California, were acquired in June 1997 to study agricultural spectra from different crops and to identify crops in other areas with similar environmental factors and similar spectral properties. The main objectives of this study are: (1) to compare the spectral and radiometric characteristics of AVIRIS data from agriculture crops with ground spectra measured by a FieldSpec ASD spectrometer; (2) to explore the use of AVIRIS spectral images for identifying agricultural crops; (3) to study the spectral expression of environmental factors on selected crops; and (4) to build a spectral library for the crops that were studied. A long-term goal is to extend the spectral library for different vegetation or crops in different stages of growth. To support our study, on July 18 and 19, 2000, we collected spectra using the FieldSpec spectrometer from selected fields with different crops in the Blythe area of California (longitude 114 deg 33.28 W and latitude 33 deg 25.42 N to longitude 1140 44.53 W and latitude 33 deg 39.77 N). These crops were cotton in different stages of growth, varieties of grass pure or mixed, Sudan grass, Bermuda grass, Teff grass, and alfalfa. Some of the fields were treated with different types of irrigation (i.e., wet to dry conditions). Additional parameters were studied such as the soil water content (WC), pH, and organic matter (OM). The results of this study showed that for crops known to be similar, there is a significant correlation between the spectra that were collected by AVIRIS in 1997 and spectra measured by the FieldSpec (registered) spectrometer in 2000. This correlation allowed development of a spectral library to be used in ENVI-IDL analysis software. This library was used successfully to identify different crops. Furthermore, using IDL algorithms of Spectral Angle Mapper classification (SAM), spectral feature fitting (SFF) and spectral binary encoding (SPE) showed that there is excellent agreement between the predicted and the actual crop type (i.e., the correlation is between 85-90% match). Further use of the AVIRIS images can be of a value to crop identification or crop yield for commercial use.

Correlation between grade of pearlite spheroidization and laser induced spectra

NASA Astrophysics Data System (ADS)

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

2013-12-01

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

The 8-13 micron spectra of comets and the composition of silicate grains

NASA Technical Reports Server (NTRS)

Hanner, Martha S.; Lynch, David K.; Russell, Ray W.

1994-01-01

We have analyzed the existing spectra of seven comets which show an emission feature at 7.8-13 micrometers. Most have been converted to a common calibration, taking into account the SiO feature in late-type standard stars. The spectra are compared with spectra of the Trapezium, interplanetary dust particles (IDPs), laboratory mineral samples, and small particle emission models. The emission spectra show a variety of shapes; there is no unique 'cometary silicate'. A peak at 11.20-11.25 micrometers, indicative of small crystalline olivine particles, is seen in only three comets of this sample, P/Halley, Bradfield 1987 XXIX, and Levy 1990 XX. The widths of the emission features range from 2.6 to 4.1 micrometers (FWHM). To explain the differing widths and the broad 9.8 micrometers maximum, glassy silicate particles, including both pyroxene and olivine compositions, are the most plausible candidates. Calculations of emission models confirm that small grains of glassy silicate well mixed with carbonaceous material are plausible cometary constituents. No single class of chondritic aggregate IDPs exhibits spectra closely matching the comet spectra. A mixture of IDP spectra, particularly the glass-rich aggregates, approximately matches the spectra of comets P/Halley, Levy, and Bradfield 1987 XXIX. Yet, if comets are simply a mix of IDP types, it is puzzling that the classes of IDPs are so distinct. None of the comet spectra match the spectrum of the Trapezium. Thus, the mineralogy of the cometary silicates is not the same as that of the interstellar medium. The presence of a component of crystalline silicates in comets may be evidence of mixing between high- and low-temperature regions in the solar nebula.

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.

Bremsstrahlung of nitrogen and noble gases in single-bubble sonoluminescence

NASA Astrophysics Data System (ADS)

Xu, Ning; Wang, Long; Hu, Xiwei

2000-03-01

A hydrodynamic model, discussing neutral gases as well as plasmas, is applied to simulate single-bubble sonoluminescence. In this model, thermal conduction and various inelastic impact processes such as dissociation, ionization, and recombination are considered. Bremsstrahlung is assumed as the mechanism of the picosecond light pulse in sonoluminescence. Diatomic nitrogen and noble gas bubbles are studied. The results show that the sonoluminescing bubbles are completely optically thin for bremsstrahlung. The calculated spectra agree with previous observations, and can explain the observed differences in spectra of different gases.

Optimizing soft X-ray NEXAFS spectroscopy in the laboratory

NASA Astrophysics Data System (ADS)

Mantouvalou, I.; Jonas, A.; Witte, K.; Jung, R.; Stiel, H.; Kanngießer, B.

2017-05-01

Near edge X-ray absorption fine structure (NEXAFS) spectroscopy in the soft X-ray range is feasible in the laboratory using laser-produced plasma sources. We present a study using seven different target materials for optimized data analysis. The emission spectra of the materials with atomic numbers ranging from Z = 6 to Z = 79 show distinct differences, rendering the adapted selection of a suitable target material for specialized experiments feasible. For NEXAFS spectroscopy a 112.5 nm thick polyimide film is investigated as a reference exemplifying the superiority of quasi-continuum like emission spectra.

Comparison of Reflectance Measurements Acquired with a Contact Probe and an Integration Sphere: Implications for the Spectral Properties of Vegetation at a Leaf Level

PubMed Central

Potůčková, Markéta; Červená, Lucie; Kupková, Lucie; Lhotáková, Zuzana; Lukeš, Petr; Hanuš, Jan; Novotný, Jan; Albrechtová, Jana

2016-01-01

Laboratory spectroscopy in visible and infrared regions is an important tool for studies dealing with plant ecophysiology and early recognition of plant stress due to changing environmental conditions. Leaf optical properties are typically acquired with a spectroradiometer coupled with an integration sphere (IS) in a laboratory or with a contact probe (CP), which has the advantage of operating flexibility and the provision of repetitive in-situ reflectance measurements. Experiments comparing reflectance spectra measured with different devices and device settings are rarely reported in literature. Thus, in our study we focused on a comparison of spectra collected with two ISs on identical samples ranging from a Spectralon and coloured papers as reference standards to vegetation samples with broadleaved (Nicotiana Rustica L.) and coniferous (Picea abies L. Karst.) leaf types. First, statistical measures such as mean absolute difference, median of differences, standard deviation and paired-sample t-test were applied in order to evaluate differences between collected reflectance values. The possibility of linear transformation between spectra was also tested. Moreover, correlation between normalised differential indexes (NDI) derived for each device and all combinations of wavelengths between 450 nm and 1800 nm were assessed. Finally, relationships between laboratory measured leaf compounds (total chlorophyll, carotenoids and water content), NDI and selected spectral indices often used in remote sensing were studied. The results showed differences between spectra acquired with different devices. While differences were negligible in the case of the Spectralon and they were possible to be modelled with a linear transformation in the case of coloured papers, the spectra collected with the CP and the ISs differed significantly in the case of vegetation samples. Regarding the spectral indices calculated from the reflectance data collected with the three devices, their mean values were in the range of the corresponding standard deviations in the case of broadleaved leaf type. Larger differences in optical leaf properties of spruce needles collected with the CP and ISs are implicated from the different measurement procedure due to needle-like leaf where shoots with spatially oriented needles were measured with the CP and individual needles with the IS. The study shows that a direct comparison between the spectra collected with two devices is not advisable as spectrally dependent offsets may likely exist. We propose that the future studies shall focus on standardisation of measurement procedures so that open access spectral libraries could serve as a reliable input for modelling of optical properties on a leaf level. PMID:27801818

Comparison of Reflectance Measurements Acquired with a Contact Probe and an Integration Sphere: Implications for the Spectral Properties of Vegetation at a Leaf Level.

PubMed

Potůčková, Markéta; Červená, Lucie; Kupková, Lucie; Lhotáková, Zuzana; Lukeš, Petr; Hanuš, Jan; Novotný, Jan; Albrechtová, Jana

2016-10-28

Laboratory spectroscopy in visible and infrared regions is an important tool for studies dealing with plant ecophysiology and early recognition of plant stress due to changing environmental conditions. Leaf optical properties are typically acquired with a spectroradiometer coupled with an integration sphere (IS) in a laboratory or with a contact probe (CP), which has the advantage of operating flexibility and the provision of repetitive in-situ reflectance measurements. Experiments comparing reflectance spectra measured with different devices and device settings are rarely reported in literature. Thus, in our study we focused on a comparison of spectra collected with two ISs on identical samples ranging from a Spectralon and coloured papers as reference standards to vegetation samples with broadleaved ( Nicotiana Rustica L.) and coniferous ( Picea abies L. Karst.) leaf types. First, statistical measures such as mean absolute difference, median of differences, standard deviation and paired-sample t-test were applied in order to evaluate differences between collected reflectance values. The possibility of linear transformation between spectra was also tested. Moreover, correlation between normalised differential indexes (NDI) derived for each device and all combinations of wavelengths between 450 nm and 1800 nm were assessed. Finally, relationships between laboratory measured leaf compounds (total chlorophyll, carotenoids and water content), NDI and selected spectral indices often used in remote sensing were studied. The results showed differences between spectra acquired with different devices. While differences were negligible in the case of the Spectralon and they were possible to be modelled with a linear transformation in the case of coloured papers, the spectra collected with the CP and the ISs differed significantly in the case of vegetation samples. Regarding the spectral indices calculated from the reflectance data collected with the three devices, their mean values were in the range of the corresponding standard deviations in the case of broadleaved leaf type. Larger differences in optical leaf properties of spruce needles collected with the CP and ISs are implicated from the different measurement procedure due to needle-like leaf where shoots with spatially oriented needles were measured with the CP and individual needles with the IS. The study shows that a direct comparison between the spectra collected with two devices is not advisable as spectrally dependent offsets may likely exist. We propose that the future studies shall focus on standardisation of measurement procedures so that open access spectral libraries could serve as a reliable input for modelling of optical properties on a leaf level.

Discrimination of selected species of pathogenic bacteria using near-infrared Raman spectroscopy and principal components analysis

NASA Astrophysics Data System (ADS)

de Siqueira e Oliveira, Fernanda S.; Giana, Hector E.; Silveira, Landulfo, Jr.

2012-03-01

It has been proposed a method based on Raman spectroscopy for identification of different microorganisms involved in bacterial urinary tract infections. Spectra were collected from different bacterial colonies (Gram negative: E. coli, K. pneumoniae, P. mirabilis, P. aeruginosa, E. cloacae and Gram positive: S. aureus and Enterococcus sp.), grown in culture medium (Agar), using a Raman spectrometer with a fiber Raman probe (830 nm). Colonies were scraped from Agar surface placed in an aluminum foil for Raman measurements. After pre-processing, spectra were submitted to a Principal Component Analysis and Mahalanobis distance (PCA/MD) discrimination algorithm. It has been found that the mean Raman spectra of different bacterial species show similar bands, being the S. aureus well characterized by strong bands related to carotenoids. PCA/MD could discriminate Gram positive bacteria with sensitivity and specificity of 100% and Gram negative bacteria with good sensitivity and high specificity.

VizieR Online Data Catalog: Hot subdwarf stars in LAMOST DR1 (Luo+, 2016)

NASA Astrophysics Data System (ADS)

Luo, Y.-P.; Nemeth, P.; Liu, C.; Deng, L.-C.; Han, Z.-W.

2018-01-01

We present a catalog of 166 spectroscopically identified hot subdwarf stars from LAMOST DR1, 44 of which show the characteristics of cool companions in their optical spectra. Atmospheric parameters of 122 subdwarf stars with non-composite spectra were measured by fitting the profiles of hydrogen (H) and helium (He) lines with synthetic spectra from non-LTE model atmospheres. A unique property of our sample is that it covers a large range in apparent magnitude and galactic latitude, therefore it contains a mix of stars from different populations and galactic environments. (3 data files).

Automated NMR structure determination of stereo-array isotope labeled ubiquitin from minimal sets of spectra using the SAIL-FLYA system.

PubMed

Ikeya, Teppei; Takeda, Mitsuhiro; Yoshida, Hitoshi; Terauchi, Tsutomu; Jee, Jun-Goo; Kainosho, Masatsune; Güntert, Peter

2009-08-01

Stereo-array isotope labeling (SAIL) has been combined with the fully automated NMR structure determination algorithm FLYA to determine the three-dimensional structure of the protein ubiquitin from different sets of input NMR spectra. SAIL provides a complete stereo- and regio-specific pattern of stable isotopes that results in sharper resonance lines and reduced signal overlap, without information loss. Here we show that as a result of the superior quality of the SAIL NMR spectra, reliable, fully automated analyses of the NMR spectra and structure calculations are possible using fewer input spectra than with conventional uniformly 13C/15N-labeled proteins. FLYA calculations with SAIL ubiquitin, using a single three-dimensional "through-bond" spectrum (and 2D HSQC spectra) in addition to the 13C-edited and 15N-edited NOESY spectra for conformational restraints, yielded structures with an accuracy of 0.83-1.15 A for the backbone RMSD to the conventionally determined solution structure of SAIL ubiquitin. NMR structures can thus be determined almost exclusively from the NOESY spectra that yield the conformational restraints, without the need to record many spectra only for determining intermediate, auxiliary data of the chemical shift assignments. The FLYA calculations for this report resulted in 252 ubiquitin structure bundles, obtained with different input data but identical structure calculation and refinement methods. These structures cover the entire range from highly accurate structures to seriously, but not trivially, wrong structures, and thus constitute a valuable database for the substantiation of structure validation methods.

First-principles calculations of phonons and Raman and infrared spectra in Cd-IV-N2 compounds

NASA Astrophysics Data System (ADS)

Lyu, Sai; Lambrecht, Walter R. L.

2018-05-01

A first-principles study of the phonons at the zone center in Cd-IV-N2 compounds is presented with IV = Si, Ge, Sn. The calculations are performed for the most likely Pbn21 crystal structure, after showing that it is indeed lower in total energy compared to the closely related Pmc21 structure. The normal mode frequencies are calculated using density functional perturbation theory and symmetry labeled. The longitudinal optical-transverse optical splittings are determined using the Born effective charges which are also reported. These are used to simulate polarized Raman spectra for different scattering configurations as well as the infrared absorption and reflection spectra. The mode frequencies are found to decrease from Si to Ge to Sn as group-IV cation. The spectra show a wide variety of number of prominent peaks and relative intensities in spite of the great similarities of these three materials. Phonon densities of states and their analysis in atom by atom contributions are also reported.

Raman spectroscopy of normal oral buccal mucosa tissues: study on intact and incised biopsies

NASA Astrophysics Data System (ADS)

Deshmukh, Atul; Singh, S. P.; Chaturvedi, Pankaj; Krishna, C. Murali

2011-12-01

Oral squamous cell carcinoma is one of among the top 10 malignancies. Optical spectroscopy, including Raman, is being actively pursued as alternative/adjunct for cancer diagnosis. Earlier studies have demonstrated the feasibility of classifying normal, premalignant, and malignant oral ex vivo tissues. Spectral features showed predominance of lipids and proteins in normal and cancer conditions, respectively, which were attributed to membrane lipids and surface proteins. In view of recent developments in deep tissue Raman spectroscopy, we have recorded Raman spectra from superior and inferior surfaces of 10 normal oral tissues on intact, as well as incised, biopsies after separation of epithelium from connective tissue. Spectral variations and similarities among different groups were explored by unsupervised (principal component analysis) and supervised (linear discriminant analysis, factorial discriminant analysis) methodologies. Clusters of spectra from superior and inferior surfaces of intact tissues show a high overlap; whereas spectra from separated epithelium and connective tissue sections yielded clear clusters, though they also overlap on clusters of intact tissues. Spectra of all four groups of normal tissues gave exclusive clusters when tested against malignant spectra. Thus, this study demonstrates that spectra recorded from the superior surface of an intact tissue may have contributions from deeper layers but has no bearing from the classification of a malignant tissues point of view.

Fluorescent excitation of Fe 2, Mn 2, Ti 2, N 1 lines by V 4, N 5, O 6: Emission lines in the spectra of symbiotic stars and Seyfert galaxies

NASA Technical Reports Server (NTRS)

Gilra, D. P.

1984-01-01

Analysis of the published IUE and ground based high resolution spectra of symbiotic stars, particularly RR Tel, shows that the dominant excitation mechanism of Fe II, Mn II, Ti II, and N I lines is the selective fluorescent excitation of some levels by the strong C IV, N V, and O VI emission lines. The same mechanism should work for the excitation of Fe II lines in the spectra of Seyfert galaxies and Q60's whose emission spectra are quite similar to those of symbiotic stars. The similarities and differences between the fluroescent excitation mechanism reported herein and the Bowen's mechanism is analyzed.

Structural properties and UV to NIR absorption spectra of metal-free phthalocyanine (H2Pc) thin films P. B. Thakor, P. N. Gajjar and A. R. Jani: Different reference systems in the study of structural properties of some simple liquid metals Shazia Bashir, M. S. Rafique, M. Khaleeq-ur-Rahman, Faizan-ul-Haq and B. R. Alvina: CO2 and Nd:YAG laser radiation induced damage in aluminium Smail Bougouffa: The study of atomic transitions by use of Numerov technique in schematic model

NASA Astrophysics Data System (ADS)

El-Nahass, M. M.; Farid, A. M.; Attia, A. A.; Ali, H. A. M.

The structural properties and absorption spectra of H2Pc thin films have been studied. The films used in these studies were thermally evaporated on glass/quartz substrates with thickness ranging from 60 to 460 nm. The XRD studies of H2Pc thin films showed that the as-deposited films have a-form with monoclinic system. The mean crystallite size (L), the dislocation density (d) and the strain (x) were evaluated. The molecular structure of H2Pc thin films is confirmed by analysis of (FTIR) spectra. The surface morphology of H2Pc thin films was examined by scanning electron microscope. The absorption spectra of H2Pc recorded in the UV - VIS - IR region for the as-deposited and the annealed thin films of different thickness have been analyzed. The spectra showed two absorption bands namely the Q-band and the Soret (B)-band. The Q-band shows its characteristic splitting (Davydove splitting) with DQ = 0.21 eV. Values of some important optical parameters, namely optical absorption coefficient (a¢), molar extinction coefficient (emolar), half-band-width (Dl), electronic dipole strength (q2) and oscillator strength (f) were calculated. The fundamental and the onset of the indirect energy gaps were also determined as 2.47 and 1.4 eV, respectively.

Variation of M···H-C Interactions in Square-Planar Complexes of Nickel(II), Palladium(II), and Platinum(II) Probed by Luminescence Spectroscopy and X-ray Diffraction at Variable Pressure.

PubMed

Poirier, Stéphanie; Lynn, Hudson; Reber, Christian; Tailleur, Elodie; Marchivie, Mathieu; Guionneau, Philippe; Probert, Michael R

2018-06-12

Luminescence spectra of isoelectronic square-planar d 8 complexes with 3d, 4d, and 5d metal centers show d-d luminescence with an energetic order different from that of the spectrochemical series, indicating that additional structural effects, such as different ligand-metal-ligand angles, are important factors. Variable-pressure luminescence spectra of square-planar nickel(II), palladium(II), and platinum(II) complexes with dimethyldithiocarbamate ({CH 3 } 2 DTC) ligands and their deuterated analogues show unexpected variations of the shifts of their maxima. High-resolution crystal structures and crystal structures at variable pressure for [Pt{(CH 3 ) 2 DTC} 2 ] indicate that intermolecular M···H-C interactions are at the origin of these different shifts.

Power Spectra, Power Law Exponents, and Anisotropy of Solar Wind Turbulence at Small Scales

NASA Technical Reports Server (NTRS)

Podesta, J. J.; Roberts, D. A.; Goldstein, M. L.

2006-01-01

The Wind spacecraft provides simultaneous solar wind velocity and magnetic field measurements with 3- second time resolution, roughly an order of magnitude faster than previous measurements, enabling the small scale features of solar wind turbulence to be studied in unprecedented detail. Almost the entire inertial range can now be explored (the inertial range extends from approximately 1 to 10(exp 3) seconds in the spacecraft frame) although the dissipation range of the velocity fluctuations is still out of reach. Improved measurements of solar wind turbulence spectra at 1 AU in the ecliptic plane are presented including spectra of the energy and cross-helicity, the magnetic and kinetic energies, the Alfven ratio, the normalized cross-helicity, and the Elsasser ratio. Some recent observations and theoretical challenges are discussed including the observation that the velocity and magnetic field spectra often show different power law exponents with values close to 3/2 and 5/3, respectively; the energy (kinetic plus magnetic) and cross-helicity often have approximately equal power law exponents with values intermediate between 3/2 and 5/3; and the Alfven ratio, the ratio of the kinetic to magnetic energy spectra, is often a slowly increasing function of frequency increasing from around 0.4 to 1 for frequencies in the inertial range. Differences between high- and low-speed wind are also discussed. Comparisons with phenomenological turbulence theories show that important aspects of the physics are yet unexplained.

[Comparative research on the NIR and MIR micro-imaging of two similar plastic materials].

PubMed

Wang, Dong; Ma, Zhi-Hong; Zhao, Liu; Pan, Li-Gang; Li, Xiao-Ting; Wang, Ji-Hua

2011-09-01

The NIR/MIR micro-imaging can supply not only the information of spectra, but also the information of spacial distribution of the sample, which is superior to the traditional NIR/MIR spectroscopy analysis. In the present paper, polyethylene and parafilm, with similar appearances, were regarded as the research objects, of which the NIR/MIR micro-imaging was collected. Chemical imaging (CI) and compare correlation imaging were carried out for the two materials respectively to discuss the imaging methods of the two materials. The result indicated that the differentiation of the CI values of the two materials in the NIR/MIR CI for material II was 0.004 8 and 0.254 8 respectively, while those in the NIR/MIR CI for material I were 0.002 6 and 0.326 5, respectively. Clear CI was acquired, and the two materials could be differentiated. The result of the compare correlation imagings indicated that the compare correlation imagings, in which the NIR/MIR spectra of the two materials were regarded as reference spectra respectively, can differentiate the two materials remarkably with clear imagings. In the compare correlation imagings of MIR micro-imaging, the difference of the correlation coefficients between the two materials' MIR spectra and the reference spectrum was more than 0.12, which showed a better imaging result; while a tiny difference of the correlation coefficients between the two materials' NIR spectra and the reference spectrum could be employed to show a clear imaging result for NIR compare correlation imaging so as to differentiate the two materials. This thesis, to some extent, can supply the reference to not only the rapid discrimination of the safety of the packaging material for agri-food, but also the imaging methods for NIR/MIR micro-imaging to differentiate the different materials.

Laser-Induced Acoustic Desorption/Electron Ionization of Amino Acids and Small Peptides

NASA Astrophysics Data System (ADS)

Jarrell, Tiffany M.; Owen, Benjamin C.; Riedeman, James S.; Prentice, Boone M.; Pulliam, Chris J.; Max, Joann; Kenttämaa, Hilkka I.

2017-06-01

Laser-induced acoustic desorption (LIAD) allows for desorption of neutral nonvolatile compounds independent of their volatility or thermal stability. Many different ionization methods have been coupled with LIAD. Hence, this setup provides a better control over the types of ions formed than other mass spectrometry evaporation/ionization methods commonly used to characterize biomolecules, such as ESI or MALDI. In this study, the utility of LIAD coupled with electron ionization (EI) was tested for the analysis of common amino acids with no derivatization. The results compared favorably with previously reported EI mass spectra obtained using thermal desorption/EI. Further, LIAD/EI mass spectra collected for hydrochloride salts of two amino acids were found to be similar to those measured for the neutral amino acids with the exception of the appearance of an HCl+● ion. However, the hydrochloride salt of arginine showed a distinctly different LIAD/EI mass spectrum than the previously published literature EI mass spectrum, likely due to its highly basic side chain that makes a specific zwitterionic form particularly favorable. Finally, EI mass spectra were measured for seven small peptides, including di-, tri-, and tetrapeptides. These mass spectra show a variety of ion types. However, an type ions are prevalent. Also, electron-induced dissociation (EID) of protonated peptides has been reported to form primarily an type ions. In addition, the loss of small neutral molecules and side-chain cleavages were observed that are reminiscent of other high-energy fragmentation methods, such as EID. Finally, the isomeric dipeptides LG and IG were found to produce drastically different EI mass spectra, thus allowing differentiation of the leucine and isoleucine amino acids in these dipeptides. [Figure not available: see fulltext.

Assessment of electron propagator methods for the simulation of vibrationally-resolved valence and core photoionization spectra

PubMed Central

Baiardi, A.; Paoloni, L.; Barone, V.; Zakrzewski, V.G.; Ortiz, J.V.

2017-01-01

The analysis of photoelectron spectra is usually facilitated by quantum mechanical simulations. Due to the recent improvement of experimental techniques, the resolution of experimental spectra is rapidly increasing, and the inclusion of vibrational effects is usually mandatory to obtain a reliable reproduction of the spectra. With the aim of defining a robust computational protocol, a general time-independent formulation to compute different kinds of vibrationally-resolved electronic spectra has been generalized to support also photoelectron spectroscopy. The electronic structure data underlying the simulation are computed using different electron propagator approaches. In addition to the more standard approaches, a new and robust implementation of the second-order self-energy approximation of the electron propagator based on a transition operator reference (TOEP2) is presented. To validate our implementation, a series of molecules has been used as test cases. The result of the simulations shows that, for ultraviolet photoionization spectra, the more accurate non-diagonal approaches are needed to obtain a reliable reproduction of vertical ionization energies, but diagonal approaches are sufficient for energy gradients and pole strengths. For X-ray photoelectron spectroscopy, the TOEP2 approach, besides being more efficient, is also the most accurate in the reproduction of both vertical ionization energies and vibrationally-resolved bandshapes. PMID:28521087

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

PubMed

Joutsuka, Tatsuya; Morita, Akihiro

2016-11-03

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

In-line near-infrared (NIR) and Raman spectroscopy coupled with principal component analysis (PCA) for in situ evaluation of the transesterification reaction.

PubMed

Fontalvo-Gómez, Miriam; Colucci, José A; Velez, Natasha; Romañach, Rodolfo J

2013-10-01

Biodiesel was synthesized from different commercially available oils while in-line Raman and near-infrared (NIR) spectra were obtained simultaneously, and the spectral changes that occurred during the reaction were evaluated with principal component analysis (PCA). Raman and NIR spectra were acquired every 30 s with fiber optic probes inserted into the reaction vessel. The reaction was performed at 60-70 °C using magnetic stirring. The time of reaction was 90 min, and during this time, 180 Raman and NIR spectra were collected. NIR spectra were collected using a transflectance probe and an optical path length of 1 mm at 8 cm(-1) spectral resolution and averaging 32 scans; for Raman spectra a 3 s exposure time and three accumulations were adequate for the analysis. Raman spectroscopy showed the ester conversion as evidenced by the displacement of the C=O band from 1747 to 1744 cm(-1) and the decrease in the intensity of the 1000-1050 cm(-1) band and the 1405 cm(-1) band as methanol was consumed in the reaction. NIR spectra also showed the decrease in methanol concentration with the band in the 4750-5000 cm(-1) region; this signal is present in the spectra of the transesterification reaction but not in the neat oils. The variations in the intensity of the methanol band were a main factor in the in-line monitoring of the transesterification reaction using Raman and NIR spectroscopy. The score plot of the first principal component showed the progress of the reaction. The final product was analyzed using (1)H nuclear magnetic resonance ((1)H NMR) spectroscopy and using mid-infrared spectroscopy, confirming the conversion of the oils to biodiesel.

International Ultraviolet Explorer (IUE) ultraviolet spectral atlas of selected astronomical objects

NASA Technical Reports Server (NTRS)

Wu, Chi-Chao; Reichert, Gail A.; Ake, Thomas B.; Boggess, Albert; Holm, Albert V.; Imhoff, Catherine L.; Kondo, Yoji; Mead, Jaylee M.; Shore, Steven N.

1992-01-01

The IUE Ultraviolet Spectral Atlas of Selected Astronomical Objects (or 'the Atlas'), is based on the data that were available in the IUE archive in 1986, and is intended to be a quick reference for the ultraviolet spectra of many categories of astronomical objects. It shows reflected sunlight from the Moon, planets, and asteroids, and also shows emission from comets. Comprehensive compilations of UV spectra for main sequence, subgiant, giant, bright giant, and supergiant stars are published elsewhere. This Atlas contains the spectra for objects occupying other areas of the Hertzsprung-Russell diagram: pre-main sequence stars, chemically peculiar stars, pulsating variables, subluminous stars, and Wolf-Rayet stars. This Atlas also presents phenomena such as the chromospheric and transition region emissions from late-type stars; composite spectra of stars, gas streams, accretion disks and gas envelopes of binary systems; the behavior of gas ejecta shortly after the outburst of novac and supernovac; and the H II regions, planetary nebulae, and supernova remnants. Population 2 stars, globular clusters, and luminous stars in the Magellanic Clouds, M31, and M33, are also included in this publication. Finally, the Atlas gives the ultraviolet spectra of galaxies of different Hubble types and of active galaxies.

Reconstruction of reflectance data using an interpolation technique.

PubMed

Abed, Farhad Moghareh; Amirshahi, Seyed Hossein; Abed, Mohammad Reza Moghareh

2009-03-01

A linear interpolation method is applied for reconstruction of reflectance spectra of Munsell as well as ColorChecker SG color chips from the corresponding colorimetric values under a given set of viewing conditions. Hence, different types of lookup tables (LUTs) have been created to connect the colorimetric and spectrophotometeric data as the source and destination spaces in this approach. To optimize the algorithm, different color spaces and light sources have been used to build different types of LUTs. The effects of applied color datasets as well as employed color spaces are investigated. Results of recovery are evaluated by the mean and the maximum color difference values under other sets of standard light sources. The mean and the maximum values of root mean square (RMS) error between the reconstructed and the actual spectra are also calculated. Since the speed of reflectance reconstruction is a key point in the LUT algorithm, the processing time spent for interpolation of spectral data has also been measured for each model. Finally, the performance of the suggested interpolation technique is compared with that of the common principal component analysis method. According to the results, using the CIEXYZ tristimulus values as a source space shows priority over the CIELAB color space. Besides, the colorimetric position of a desired sample is a key point that indicates the success of the approach. In fact, because of the nature of the interpolation technique, the colorimetric position of the desired samples should be located inside the color gamut of available samples in the dataset. The resultant spectra that have been reconstructed by this technique show considerable improvement in terms of RMS error between the actual and the reconstructed reflectance spectra as well as CIELAB color differences under the other light source in comparison with those obtained from the standard PCA technique.

Analysis of Human Plasma Metabolites across Different Liquid Chromatography - Mass Spectrometry Platforms: Cross-platform Transferable Chemical Signatures

PubMed Central

Telu, Kelly H.; Yan, Xinjian; Wallace, William E.; Stein, Stephen E.; Simón-Manso, Yamil

2016-01-01

RATIONALE The metabolite profiling of a NIST plasma Standard Reference Material (SRM 1950) on different LC-MS platforms showed significant differences. Although these findings suggest caution when interpreting metabolomics results, the degree of overlap of both profiles allowed us to use tandem mass spectral libraries of recurrent spectra to evaluate to what extent these results are transferable across platforms and to develop cross-platform chemical signatures. METHODS Non-targeted global metabolite profiles of SRM 1950 were obtained on different LC-MS platforms using reversed phase chromatography and different chromatographic scales (nano, conventional and UHPLC). The data processing and the metabolite differential analysis were carried out using publically available (XCMS), proprietary (Mass Profiler Professional) and in-house software (NIST pipeline). RESULTS Repeatability and intermediate precision showed that the non-targeted SRM 1950 profiling was highly reproducible when working on the same platform (RSD < 2%); however, substantial differences were found in the LC-MS patterns originating on different platforms or even using different chromatographic scales (conventional HPLC, UHPLC and nanoLC) on the same platform. A substantial degree of overlap (common molecular features) was also found. A procedure to generate consistent chemical signatures using tandem mass spectral libraries of recurrent spectra is proposed. CONLUSIONS Different platforms rendered significantly different metabolite profiles, but the results were highly reproducible when working within one platform. Tandem mass spectral libraries of recurrent spectra are proposed to evaluate the degree of transferability of chemical signatures generated on different platforms. Chemical signatures based on our procedure are most likely cross-platform transferable. PMID:26842580

Laser Induced Chlorophyll Fluorescence Spectra of Cajanus Cajan L Plant Growing Under Cadmium Stress

NASA Astrophysics Data System (ADS)

Gopal, Ram; Pandey, J. K.

2010-06-01

Laser-induced Chlorophyll fluorescence (LICF) spectra of Cajanus cajan L leaves treated with different concentrations of Cd (0.05, 0.5 and 1 mM) are recorded at 10 and 20 days after first treatment of cadmium. LICF spectra are recorded in the region of 650-780 nm using violet diode laser (405 nm). LICF spectra of plant leaves show two maxima near 685 and 730nm. Fluorescence induction kinetics (FIK) curve are recorded at 685 and 730 nm with red diode laser (635 nm) for excitation. The fluorescence intensity ratios (FIR) F685/F730 are calculated from LICF spectra and vitality index (Rfd) are determined from FIK curve. FIR and Rfd value are good stress indicator of plant health. These parameters along with chlorophyll content are used to analyze the effect of Cd on wheat plants. The result indicates that higher concentrations of Cd hazardous for photosynthetic activity and health of Arhar plants. The lower concentration of 0.05 mM shows stimulatory response up to 10 days while after 20 days this concentration also shows inhibitory response. R. Gopal, K. B. Mishra, M. Zeeshan, S. M. Prasad, and M. M. Joshi Curr. Sci., 83, 880, 2002 K. B. Mishra and R. Gopal Int. J. Rem. Sen., 29, 157, 2008 R. Maurya, S. M. Prasad, and R. Gopal J. Photochem. Photobio. C: Photochem. Rev., 9, 29, 2008

The exploration of the characteristics of the hyperglycemia serum fluorescence spectrum

NASA Astrophysics Data System (ADS)

Wang, Lexin; Zhao, Zhimin; Chen, Hui; Li, Peng; Xin, Yujun

2008-12-01

Now, spectra technology is widely used in the biomedicine research,so this study investigates variation of the fluorescence spectra in different excitation wavelength, and the spectra of serum with different glucose concentration is tested in the excitation wavelength of 240nm to 280nm. The experimental result shows that the correlation between the serum fluorescence intensity and the excitation light is very close, when the excitation light is in the ultraviolet wave band, the fluorescence of serum is intensive. There is a violent fluorescence emission wavelength, which is 300nm to 410nm, while the excitation wavelength ranges from 220nm to 290nm, and the peaks wavelength are 330nm and 370nm. From 240nm to 280nm, the serum fluorescence intensity increases synchronously with the glucose concentration, and the relationship between the fluorescence peak wavelength and the glucose concentration is almost in line. In this way the blood sugar concentration can be estimated by the fluorescence spectra peak wavelength when the excitation wavelength is from 240nm to 280nm, which is effective. It provides experimental foundation for the wide use of spectra technology in medical diagnose, and the effectiv method to test the blood sugar concentration.

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

PubMed Central

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

2010-01-01

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

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

A measurement of forward-flight effects on the noise from a JT15D-1 turbofan engine in the NASA-Ames 40- by 80-Foot Wind Tunnel

NASA Technical Reports Server (NTRS)

Ahtye, W. F.

1980-01-01

A Pratt and Whitney JT15D-1 turbofan engine was tested in two facilities at Ames Research Center: the outdoor Static Test Facility and the 40- by 80-Foot Wind Tunnel. The primary purposes of the test were to determine the effects of forward velocity on the turbofan spectra in the forward quadrant for the cruise inlet and to compare these wind-tunnel spectra with outdoor spectra to determine the possibility of simulating forward-velocity effects from purely outdoor measurements. The wind-tunnel data show a reduction in the blade-passage frequency tones of the order of 10 dB with increasing forward velocity at subsonic fan-tip speeds. No forward-velocity variation was observed at supersonic tip speeds. Comparison of in-duct spectra for the cruise inlet at forward velocity, with spectra from outdoor tests with a distortion-control inlet shows excellent agreement for the in-duct data when allowance is made for different in-duct volumes. This is also reflected in good agreement for the far-field spectra at small forward angles. The comparisons of wind-tunnel and outdoor data also indicate that at least for the JT15D-1, it may be possible to approximate the shape of the far-field spectra at large directivity angles from an outdoor measurement with the cruise inlet, providing an effective inflow control device is used.

Effect of electron withdrawing unit for dye-sensitized solar cell based on D-A-π-A organic dyes

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

Kwon, Dong Yuel; Chang, Dong Min; Kim, Young Sik, E-mail: youngkim@hongik.ac.kr

2014-10-15

Highlights: • To gain the red-shifted absorption spectra, withdrawing unit was substituted in dye. • By the introduction of additional withdrawing unit, LUMOs level of dye are decreased. • Decreasing LUMOs level of dye caused the red-shifted absorption spectra of dye. • Novel acceptor, DCRD, showed better photovoltaic properties than cyanoacetic acid. - Abstract: In this work, two novel D-A-π-A dye sensitizers with triarylamine as an electron donor, isoindigo and cyano group as electron withdrawing units and cyanoacetic acid and 2-(1,1-dicyanomethylene) rhodanine as an electron acceptor for an anchoring group (TICC, TICR) were designed and investigated with the ID6 dyemore » as the reference. The difference in HOMO and LUMO levels were compared according to the presence or absence of isoindigo in ID6 (TC and ID6). To gain insight into the factors responsible for photovoltaic performance, we used density functional theory (DFT) and time-dependent density functional theory (TDDFT) calculations. Owing to different LUMO levels for each acceptor, the absorption band and molar extinction coefficient of each dye was different. Among the dyes, TICR showed more red-shifted and broader absorption spectra than other dyes and had a higher molar extinction coefficient than the reference. It is expected that TICR would show better photovoltaic properties than the other dyes, including the reference dye.« less

Indentation creep behaviors of amorphous Cu-based composite alloys

NASA Astrophysics Data System (ADS)

Song, Defeng; Ma, Xiangdong; Qian, Linfang

2018-04-01

This work reports the indentation creep behaviors of two Si2Zr3/amorphous Cu-based composite alloys utilizing nanoindentation technique. By analysis with Kelvin model, the retardation spectra of alloys at different positions, detached and attached regions to the intermetallics, were deduced. For the indentation of detached regions to Si2Zr3 intermetallics in both alloys, very similarity in creep displacement can be observed and retardation spectra show a distinct disparity in the second retardation peak. For the indentation of detached regions, the second retardation spectra also display distinct disparity. At both positions, the retardation spectra suggest that Si elements may lead to the relatively dense structure in the amorphous matrix and to form excessive Si2Zr3 intermetallics which may deteriorate the plastic deformation of current Cu-based composite alloys.

Frequency-selective quantitation of short-echo time 1H magnetic resonance spectra

NASA Astrophysics Data System (ADS)

Poullet, Jean-Baptiste; Sima, Diana M.; Van Huffel, Sabine; Van Hecke, Paul

2007-06-01

Accurate and efficient filtering techniques are required to suppress large nuisance components present in short-echo time magnetic resonance (MR) spectra. This paper discusses two powerful filtering techniques used in long-echo time MR spectral quantitation, the maximum-phase FIR filter (MP-FIR) and the Hankel-Lanczos Singular Value Decomposition with Partial ReOrthogonalization (HLSVD-PRO), and shows that they can be applied to their more complex short-echo time spectral counterparts. Both filters are validated and compared through extensive simulations. Their properties are discussed. In particular, the capability of MP-FIR for dealing with macromolecular components is emphasized. Although this property does not make a large difference for long-echo time MR spectra, it can be important when quantifying short-echo time spectra.

ζ2 Reticuli, its debris disk, and its lonely stellar companion ζ1 Ret. Different Tc trends for different spectra

NASA Astrophysics Data System (ADS)

Adibekyan, V.; Delgado-Mena, E.; Figueira, P.; Sousa, S. G.; Santos, N. C.; Faria, J. P.; González Hernández, J. I.; Israelian, G.; Harutyunyan, G.; Suárez-Andrés, L.; Hakobyan, A. A.

2016-06-01

Context. Several studies have reported a correlation between the chemical abundances of stars and condensation temperature (known as Tc trend). Very recently, a strong Tc trend was reported for the ζ Reticuli binary system, which consists of two solar analogs. The observed trend in ζ2 Ret relative to its companion was explained by the presence of a debris disk around ζ2 Ret. Aims: Our goal is to re-evaluate the presence and variability of the Tc trend in the ζ Reticuli system and to understand the impact of the presence of the debris disk on a star. Methods: We used very high-quality spectra of the two stars retrieved from the HARPS archive to derive very precise stellar parameters and chemical abundances. We derived the stellar parameters with the classical (nondifferential) method, while we applied a differential line-by-line analysis to achieve the highest possible precision in abundances, which are fundamental to explore for very tiny differences in the abundances between the stars. Results: We confirm that the abundance difference between ζ2 Ret and ζ1 Ret shows a significant (~2σ) correlation with Tc. However, we also find that the Tc trends depend on the individual spectrum used (even if always of very high quality). In particular, we find significant but varying differences in the abundances of the same star from different individual high-quality spectra. Conclusions: Our results for the ζ Reticuli system show, for example, that nonphysical factors, such as the quality of spectra employed and errors that are not accounted for, can be at the root of the Tc trends for the case of individual spectra. Based on data obtained from the ESO Science Archive Facility under request number vadibekyan204818, vadibekyan204820, and vadibekyan185979.The tables with EWs of the lines and chemical abundances are only available at the CDS via anonymous ftp to http://cdsarc.u-strasbg.fr (http://130.79.128.5) or via http://cdsarc.u-strasbg.fr/viz-bin/qcat?J/A+A/591/A34

Progress in characterizing the multidimensional color quality properties of white LED light sources

NASA Astrophysics Data System (ADS)

Teunissen, Kees; Hoelen, Christoph

2016-03-01

With the introduction of solid state light sources, the variety in emission spectra is almost unlimited. However, the set of standardized parameters to characterize a white LED light source, such as correlated color temperature (CCT) and CIE general color rendering index (Ra), is known to be limited and insufficient for describing perceived differences between light sources. Several characterization methods have been proposed over the past decades, but their contribution to perceived color quality has not always been validated. To gain more insight in the relevant characteristics of the emission spectra for specific applications, we have conducted a perception experiment to rate the attractiveness of three sets of objects, including fresh food, packaging materials and skin tones. The objects were illuminated with seven different combinations of Red, Green, Blue, Amber and White LEDs, all with the same CCT and illumination level, but with differences in Ra and color saturation. The results show that, in general, object attractiveness does not correlate well with Ra, but shows a positive correlation with saturation increase for two out of three applications. There is no clear relation between saturation and skin tone attractiveness, partly due to differences in preference between males and females. A relative gamut area index (Ga) represents the average change in saturation and a complementary color vector graphic shows the direction and magnitude of chromatic differences for the eight CIE-1974 test-color samples. Together with the CIE general color rendering index (Ra) they provide useful information for designing and optimizing application specific emission spectra.

2D fluorescence spectra measurement of six kinds of bioagents simulants by short range Lidar

NASA Astrophysics Data System (ADS)

Sanpedro, Man

2018-02-01

Pantoea agglomerans (Pan), Staphylococcus aureus (Sta), Bacillus globigii (BG) and Escherichia coli (EH), these four kinds of bioagents simulants of were cultured and then their growth curves were measured, the generation time was 0.99h, 0.835h, 1.07h and 1.909h, respectively. A small short range fluorescence lidar working at wavelengths of 266nm and 355nm was designed and used to measure the two-dimensional fluorescence spectra of bioagents simulants in the amino acid segment and NADH segment, respectively. In a controllable fluorescence measurement chamber, the two-dimensional fluorescence spectra of vegetative liquid bacterial aerosols as well as BSA and OVA, two protein toxinic simulants were measured with a resolution of 4nm. The two-dimensional fluorescence spectral shape of Pan, Sta, EH and BG, BSA and OVA were consistent with the standard fluorescent component tryptophan in the amino acid band with FWHM of 60nm, but the central wavelength of the fluorescence spectra of these simulants blue/purple shifted obviously as affected by the external biochemical environment, concentration and ratio of different bacterial internal fluorophores, so the energy level between the excited state and the ground state of the fluorescence molecule increased. Differently, weak NADH fluorescence spectra with 100nm FWHM inside the four vegetative bacteria aerosols were detected, but Rayleigh scattering, Raman scattering contribution of water, nitrogen in the fluorescence spectra could not be effectively extracted. The second - order derivative fluorescence spectra of four simulants showed that the high - order processing and recognition of the fluorescence spectra was feasible.

Global to Microscale Evolution of the Pinatubo Volcanic Aerosol Derived from Diverse Measurements and Analyses

NASA Technical Reports Server (NTRS)

Russell, P. B.; Livingston, J. M.; Pueschel, R. F.; Bauman, J. J.; Pollack, J. B.; Brooks, S. L.; Hamill, P.; Thomason, L. W.; Stowe, L. L.; Deshler, T.;

Sensitivity and specificity of human brain glutathione concentrations measured using short-TE (1)H MRS at 7 T.

PubMed

Deelchand, Dinesh K; Marjańska, Małgorzata; Hodges, James S; Terpstra, Melissa

2016-05-01

Although the MR editing techniques that have traditionally been used for the measurement of glutathione (GSH) concentrations in vivo address the problem of spectral overlap, they suffer detriments associated with inherently long TEs. The purpose of this study was to characterize the sensitivity and specificity for the quantification of GSH concentrations without editing at short TE. The approach was to measure synthetically generated changes in GSH concentrations from in vivo stimulated echo acquisition mode (STEAM) spectra after in vitro GSH spectra had been added to or subtracted from them. Spectra from five test subjects were synthetically altered to mimic changes in the GSH signal. To account for different background noise between measurements, retest spectra (from the same individuals as used to generate the altered data) and spectra from five other individuals were compared with the synthetically altered spectra to investigate the reliability of the quantification of GSH concentration. Using STEAM spectroscopy at 7 T, GSH concentration differences on the order of 20% were detected between test and retest studies, as well as between differing populations in a small sample (n = 5) with high accuracy (R(2) > 0.99) and certainty (p ≤ 0.01). Both increases and decreases in GSH concentration were reliably quantified with small impact on the quantification of ascorbate and γ-aminobutyric acid. These results show the feasibility of using short-TE (1)H MRS to measure biologically relevant changes and differences in human brain GSH concentration. Although these outcomes are specific to the experimental approach used and the spectral quality achieved, this study serves as a template for the analogous scrutiny of quantification reliability for other compounds, methodologies and spectral qualities. Copyright © 2016 John Wiley & Sons, Ltd.

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.

Investigation of the multiplet features of SrTiO 3 in X-ray absorption spectra based on configuration interaction calculations

DOE PAGES

Wu, M.; Xin, Houlin L.; Wang, J. O.; ...

2018-04-24

Synchrotron-based L 2,3-edge absorption spectra show strong sensitivities to the local electronic structure and chemical environment. However, detailed physical information cannot be extracted easily without computational aids. Here in this study using the experimental Ti L 2,3-edges absorption spectrum of SrTiO 3as a fingerprint and considering full multiplet effects, calculations yield different energy parameters characterizing local ground state properties. The peak splitting and intensity ratios of the L 3 and L 2 set of peaks are carefully analyzed quantitatively, giving rise to a small hybridization energy around 1.2 eV, and the different hybridization energy values reported in the literature aremore » further addressed. Finally, absorption spectra with different linearly polarized photons under various tetragonal crystal fields are investigated, revealing a non-linear orbital–lattice interaction, and a theoretical guidance for material engineering of SrTiO 3-based thin films and heterostructures is offered. Finally, detailed analysis of spectrum shifts with different tetragonal crystal fields suggests that the e g crystal field splitting is a necessary parameter for a thorough analysis of the spectra, even though it is not relevant for the ground state properties.« less

Investigation of the multiplet features of SrTiO 3 in X-ray absorption spectra based on configuration interaction calculations

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

Wu, M.; Xin, Houlin L.; Wang, J. O.

Synchrotron-based L 2,3-edge absorption spectra show strong sensitivities to the local electronic structure and chemical environment. However, detailed physical information cannot be extracted easily without computational aids. Here in this study using the experimental Ti L 2,3-edges absorption spectrum of SrTiO 3as a fingerprint and considering full multiplet effects, calculations yield different energy parameters characterizing local ground state properties. The peak splitting and intensity ratios of the L 3 and L 2 set of peaks are carefully analyzed quantitatively, giving rise to a small hybridization energy around 1.2 eV, and the different hybridization energy values reported in the literature aremore » further addressed. Finally, absorption spectra with different linearly polarized photons under various tetragonal crystal fields are investigated, revealing a non-linear orbital–lattice interaction, and a theoretical guidance for material engineering of SrTiO 3-based thin films and heterostructures is offered. Finally, detailed analysis of spectrum shifts with different tetragonal crystal fields suggests that the e g crystal field splitting is a necessary parameter for a thorough analysis of the spectra, even though it is not relevant for the ground state properties.« less

Summary of LET spectra and dose measurements on ten STS missions

NASA Technical Reports Server (NTRS)

1995-01-01

A comparison of linear energy transfer (LET) spectra measurements made with plastic nuclear track detectors (PNTD's) from area passive dosimeters (APD's), was made for ten different STS missions under similar shielding. The results show that integral flux, dose rate and equivalent dose rate values follow a general increase with respect to increasing orbital inclination and altitude but that there are large variations from a simple relationship. This is to be expected since it has been shown that Shuttle attitude variations, combined with the anisotropic particle flux at the South Atlantic Anomaly (SAA), can result in differences of a factor of 2 in dose rate inside the Shuttle (Badhwar et al., 1995). Solar cycle and shielding differences also result in variations in radiation dose between STS missions. Spaceflight dosimeters from the STS missions are also being used in the development of a method for increasing LET spectra measurement accuracy by extending LET measurements to particle tracks of ranges 10-80 microns. Refinements in processing and measurement techniques for the flight PNTD's have yielded increased detection efficiencies for the short tracks when LET spectra determined by using the standard and refined methods were intercompared.

Application of HF Doppler measurements for the investigation of internal atmospheric waves in the ionosphere

NASA Astrophysics Data System (ADS)

Petrova, I. R.; Bochkarev, V. V.; Latipov, R. R.

2009-09-01

We present results of the spectral analysis of data series of Doppler frequency shifted signals reflected from the ionosphere, using experimental data received at Kazan University, Russia. Spectra of variations with periods from 1 min to 60 days have been calculated and analyzed for different scales of periods. The power spectral density for spring and winter differs by a factor of 3-4. Local maxima of variation amplitude are detected, which are statistically significant. The periods of these amplitude increases range from 6 to 12 min for winter, and from 24 to 48 min for autumn. Properties of spectra for variations with the periods of 1-72 h have been analyzed. The maximum of variation intensity for all seasons and frequencies corresponds to the period of 24 h. Spectra of variations with periods from 3 to 60 days have been calculated. The maxima periods of power spectral density have been detected by the MUSIC method for the high spectral resolution. The detected periods correspond to planetary wave periods. Analysis of spectra for days with different level of geomagnetic activity shows that the intensity of variations for days with a high level of geomagnetic activity is higher.

[The role of BCP in electroluminescence of multilayer organic light-emitting devices].

PubMed

Deng, Zhao-Ru; Yang, Sheng-Yi; Lou, Zhi-Dong; Meng, Ling-Chuan

2009-03-01

As a hole-blocking layer, 2,9-dimethyl-4,7-diphenyl-1,10-phenanthroline (BCP) is usually used in blue and white light electroluminescent devices. The ability of blocking holes of BCP layer depends on its thickness, and basically holes can tunnel through thin BCP layer. In order to know the role of BCP layer in electroluminescence (EL) of multilayer organic light-emitting diodes (OLEDs), in the present paper, the authors designed a multilayer OLED ITO/NPB/BCP/Alq3 : DCJTB/Alq3/Al and investigated the influence of thickness of BCP on the EL spectra of multilayer OLEDs at different applied voltages. The experimental data show that thin BCP layer can block holes partially and tune the energy transfer between different emissive layers, and in this way, it is easy to obtain white emission, but its EL spectra will change with the applied voltages. The EL spectra of multilayer device will remain relatively stable when BCP layer is thick enough, and the holes can hardly tunnel through when the thickness of BCP layer is more than 15 nm. Furthermore, the stability of EL spectra of the multilayer OLED at different applied voltages was discussed.

The shift of harmonics with different initial vibrational states in the H{}_{2}^{+} molecular ion

NASA Astrophysics Data System (ADS)

Zhang, Jun; Pan, Xue-Fei; Xu, Tong-Tong; Liu, Xue-Shen

2017-05-01

Molecular high-order harmonic generation of H{}2+ and its isotopes is investigated by numerical simulations of the non-Born-Oppenheimer time-dependent Schrödinger equations. The general characteristic of the typical high-order harmonic generation (HHG) spectra for the H{}2+ molecule indicates that only the odd harmonics can be generated. Here we show that how the initial vibrational states and nuclear dynamics break down this standard characteristic, i.e. a redshift or blueshift of the harmonics appears. We investigate the effect of the initial vibrational states on the redshift or blueshift of the HHG spectrum under trapezoidal laser pulses. The ionization probability and time-frequency analysis are used to illustrate the physical mechanism of the shift of the harmonics. We also show the HHG spectra from the different isotopes of H2+ molecule with different initial vibrational states.

Comparative modelling of the spectra of cool giants⋆⋆⋆

NASA Astrophysics Data System (ADS)

Lebzelter, T.; Heiter, U.; Abia, C.; Eriksson, K.; Ireland, M.; Neilson, H.; Nowotny, W.; Maldonado, J.; Merle, T.; Peterson, R.; Plez, B.; Short, C. I.; Wahlgren, G. M.; Worley, C.; Aringer, B.; Bladh, S.; de Laverny, P.; Goswami, A.; Mora, A.; Norris, R. P.; Recio-Blanco, A.; Scholz, M.; Thévenin, F.; Tsuji, T.; Kordopatis, G.; Montesinos, B.; Wing, R. F.

2012-11-01

Context. Our ability to extract information from the spectra of stars depends on reliable models of stellar atmospheres and appropriate techniques for spectral synthesis. Various model codes and strategies for the analysis of stellar spectra are available today. Aims: We aim to compare the results of deriving stellar parameters using different atmosphere models and different analysis strategies. The focus is set on high-resolution spectroscopy of cool giant stars. Methods: Spectra representing four cool giant stars were made available to various groups and individuals working in the area of spectral synthesis, asking them to derive stellar parameters from the data provided. The results were discussed at a workshop in Vienna in 2010. Most of the major codes currently used in the astronomical community for analyses of stellar spectra were included in this experiment. Results: We present the results from the different groups, as well as an additional experiment comparing the synthetic spectra produced by various codes for a given set of stellar parameters. Similarities and differences of the results are discussed. Conclusions: Several valid approaches to analyze a given spectrum of a star result in quite a wide range of solutions. The main causes for the differences in parameters derived by different groups seem to lie in the physical input data and in the details of the analysis method. This clearly shows how far from a definitive abundance analysis we still are. Based on observations obtained at the Bernard Lyot Telescope (TBL, Pic du Midi, France) of the Midi-Pyrénées Observatory, which is operated by the Institut National des Sciences de l'Univers of the Centre National de la Recherche Scientifique of France.Tables 6-11 are only available in electronic form at http://www.aanda.orgThe spectra of stars 1 to 4 used in the experiment presented here are only availalbe at the CDS via anonymous ftp to cdsarc.u-strasbg.fr (130.79.128.5) or via http://cdsarc.u-strasbg.fr/viz-bin/qcat?J/A+A/547/A108

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

Sisniega, A.; Vaquero, J. J., E-mail: juanjose.vaquero@uc3m.es; Instituto de Investigación Sanitaria Gregorio Marañón, Madrid ES28007

Purpose: The availability of accurate and simple models for the estimation of x-ray spectra is of great importance for system simulation, optimization, or inclusion of photon energy information into data processing. There is a variety of publicly available tools for estimation of x-ray spectra in radiology and mammography. However, most of these models cannot be used directly for modeling microfocus x-ray sources due to differences in inherent filtration, energy range and/or anode material. For this reason the authors propose in this work a new model for the simulation of microfocus spectra based on existing models for mammography and radiology, modifiedmore » to compensate for the effects of inherent filtration and energy range. Methods: The authors used the radiology and mammography versions of an existing empirical model [tungsten anode spectral model interpolating polynomials (TASMIP)] as the basis of the microfocus model. First, the authors estimated the inherent filtration included in the radiology model by comparing the shape of the spectra with spectra from the mammography model. Afterwards, the authors built a unified spectra dataset by combining both models and, finally, they estimated the parameters of the new version of TASMIP for microfocus sources by calibrating against experimental exposure data from a microfocus x-ray source. The model was validated by comparing estimated and experimental exposure and attenuation data for different attenuating materials and x-ray beam peak energy values, using two different x-ray tubes. Results: Inherent filtration for the radiology spectra from TASMIP was found to be equivalent to 1.68 mm Al, as compared to spectra obtained from the mammography model. To match the experimentally measured exposure data the combined dataset required to apply a negative filtration of about 0.21 mm Al and an anode roughness of 0.003 mm W. The validation of the model against real acquired data showed errors in exposure and attenuation in line with those reported for other models for radiology or mammography. Conclusions: A new version of the TASMIP model for the estimation of x-ray spectra in microfocus x-ray sources has been developed and validated experimentally. Similarly to other versions of TASMIP, the estimation of spectra is very simple, involving only the evaluation of polynomial expressions.« less

Application of the Hartmann-Tran profile to analysis of H2O spectra

NASA Astrophysics Data System (ADS)

Lisak, D.; Cygan, A.; Bermejo, D.; Domenech, J. L.; Hodges, J. T.; Tran, H.

2015-10-01

The Hartmann-Tran profile (HTP), which has been recently recommended as a new standard in spectroscopic databases, is used to analyze spectra of several lines of H2O diluted in N2, SF6, and in pure H2O. This profile accounts for various mechanisms affecting the line-shape and can be easily computed in terms of combinations of the complex Voigt profile. A multi-spectrum fitting procedure is implemented to simultaneously analyze spectra of H2O transitions acquired at different pressures. Multi-spectrum fitting of the HTP to a theoretical model confirms that this profile provides an accurate description of H2O line-shapes in terms of residuals and accuracy of fitted parameters. This profile and its limiting cases are also fit to measured spectra for three H2O lines in different vibrational bands. The results show that it is possible to obtain accurate HTP line-shape parameters when measured spectra have a sufficiently high signal-to-noise ratio and span a broad range of collisional-to-Doppler line widths. Systematic errors in the line area and differences in retrieved line-shape parameters caused by the overly simplistic line-shape models are quantified. Also limitations of the quadratic speed-dependence model used in the HTP are demonstrated in the case of an SF6 broadened H2O line, which leads to a strongly asymmetric line-shape.

Adsorption geometry and core excitation spectra of three phenylpropene isomers on Cu(111)

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

Kolczewski, C.; Williams, F. J.; Cropley, R. L.

Theoretical C 1s near edge x-ray absorption fine structure (NEXAFS) spectra for the C{sub 9}H{sub 10} isomers trans-methylstyrene, {alpha}-methylstyrene, and allylbenzene in gas phase and adsorbed at Cu(111) surfaces have been obtained from density functional theory calculations where adsorbate geometries were determined by corresponding total energy optimizations. The three species show characteristic differences in widths and peak shapes of the lowest C 1s{yields}{pi}* transitions which are explained by different coupling of the {pi}-electron system of the C{sub 6} ring with that of the side chain in the molecules as well as by the existence of nonequivalent carbon centers. The adsorbedmore » molecules bind only weakly with the substrate which makes the use of theoretical NEXAFS spectra of the oriented free molecules meaningful for an interpretation of experimental angle-resolved NEXAFS spectra of the adsorbate systems obtained in this work. However, a detailed quantitative account of relative peak intensities requires theoretical angle-resolved NEXAFS spectra of the complete adsorbate systems which have been evaluated within the surface cluster approach. The comparison with experiment yields almost perfect agreement and confirms the reliability of the calculated equilibrium geometries of the adsorbates. This can help to explain observed differences in the catalytic epoxidation of the three molecules on Cu(111) based on purely geometric considerations.« less

Quality of clinical brain tumor MR spectra judged by humans and machine learning tools.

PubMed

Kyathanahally, Sreenath P; Mocioiu, Victor; Pedrosa de Barros, Nuno; Slotboom, Johannes; Wright, Alan J; Julià-Sapé, Margarida; Arús, Carles; Kreis, Roland

2018-05-01

To investigate and compare human judgment and machine learning tools for quality assessment of clinical MR spectra of brain tumors. A very large set of 2574 single voxel spectra with short and long echo time from the eTUMOUR and INTERPRET databases were used for this analysis. Original human quality ratings from these studies as well as new human guidelines were used to train different machine learning algorithms for automatic quality control (AQC) based on various feature extraction methods and classification tools. The performance was compared with variance in human judgment. AQC built using the RUSBoost classifier that combats imbalanced training data performed best. When furnished with a large range of spectral and derived features where the most crucial ones had been selected by the TreeBagger algorithm it showed better specificity (98%) in judging spectra from an independent test-set than previously published methods. Optimal performance was reached with a virtual three-class ranking system. Our results suggest that feature space should be relatively large for the case of MR tumor spectra and that three-class labels may be beneficial for AQC. The best AQC algorithm showed a performance in rejecting spectra that was comparable to that of a panel of human expert spectroscopists. Magn Reson Med 79:2500-2510, 2018. © 2017 International Society for Magnetic Resonance in Medicine. © 2017 International Society for Magnetic Resonance in Medicine.

An application of deep learning in the analysis of stellar spectra

NASA Astrophysics Data System (ADS)

Fabbro, S.; Venn, K. A.; O'Briain, T.; Bialek, S.; Kielty, C. L.; Jahandar, F.; Monty, S.

2018-04-01

Spectroscopic surveys require fast and efficient analysis methods to maximize their scientific impact. Here, we apply a deep neural network architecture to analyse both SDSS-III APOGEE DR13 and synthetic stellar spectra. When our convolutional neural network model (StarNet) is trained on APOGEE spectra, we show that the stellar parameters (temperature, gravity, and metallicity) are determined with similar precision and accuracy as the APOGEE pipeline. StarNet can also predict stellar parameters when trained on synthetic data, with excellent precision and accuracy for both APOGEE data and synthetic data, over a wide range of signal-to-noise ratios. In addition, the statistical uncertainties in the stellar parameter determinations are comparable to the differences between the APOGEE pipeline results and those determined independently from optical spectra. We compare StarNet to other data-driven methods; for example, StarNet and the Cannon 2 show similar behaviour when trained with the same data sets; however, StarNet performs poorly on small training sets like those used by the original Cannon. The influence of the spectral features on the stellar parameters is examined via partial derivatives of the StarNet model results with respect to the input spectra. While StarNet was developed using the APOGEE observed spectra and corresponding ASSET synthetic data, we suggest that this technique is applicable to other wavelength ranges and other spectral surveys.

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

NASA Astrophysics Data System (ADS)

Altieri, F.; Bellucci, G.

2001-11-01

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

Spectral evolution of weakly nonlinear random waves: kinetic description vs direct numerical simulations

NASA Astrophysics Data System (ADS)

Annenkov, Sergei; Shrira, Victor

2016-04-01

We study numerically the long-term evolution of water wave spectra without wind forcing, using three different models, aiming at understanding the role of different sets of assumptions. The first model is the classical Hasselmann kinetic equation (KE). We employ the WRT code kindly provided by G. van Vledder. Two other models are new. As the second model, we use the generalised kinetic equation (gKE), derived without the assumption of quasi-stationarity. Thus, unlike the KE, the gKE is valid in the cases when a wave spectrum is changing rapidly (e.g. at the initial stage of evolution of a narrow spectrum). However, the gKE employs the same statistical closure as the KE. The third model is based on the Zakharov integrodifferential equation for water waves and does not depend on any statistical assumptions. Since the Zakharov equation plays the role of the primitive equation of the theory of wave turbulence, we refer to this model as direct numerical simulation of spectral evolution (DNS-ZE). For initial conditions, we choose two narrow-banded spectra with the same frequency distribution (a JONSWAP spectrum with high peakedness γ = 6) and different degrees of directionality. These spectra are from the set of observations collected in a directional wave tank by Onorato et al (2009). Spectrum A is very narrow in angle (corresponding to N = 840 in the cosN directional model). Spectrum B is initially wider in angle (corresponds to N = 24). Short-term evolution of both spectra (O(102) wave periods) has been studied numerically by Xiao et al (2013) using two other approaches (broad-band modified nonlinear Schrödinger equation and direct numerical simulation based on the high-order spectral method). We use these results to verify the initial stage of our DNS-ZE simulations. However, the advantage of the DNS-ZE method is that it allows to study long-term spectral evolution (up to O(104) periods), which was previously possible only with the KE. In the short-term evolution, we find a good agreement between our DNS-ZE results and simulations by Xiao et al (2013), both for the evolution of frequency spectra and for the directional spreading. In the long term, all three approaches demonstrate very close evolution of integral characteristics of spectra, approaching for large time the theoretical asymptotes of the self-similar stage of evolution. However, the detailed comparison of the spectral evolution shows certain notable differences. Both kinetic equations give virtually identical evolution of spectrum B, but in the case of initially nearly one-dimensional spectrum A the KE overestimates the amplitude of the spectral peak. Meanwhile, the DNS-ZE results show considerably wider spectra with less pronounced peak. There is a striking difference for the rate of spectral broadening, which is much larger for the gKE and especially for the KE, than for the DNS-ZE. We show that the rates of change of the spectra obtained with the DNS-ZE are proportional to the fourth power of nonlinearity, corresponding to the dynamical timescale of evolution, rather than the statistical timescale of both kinetic equations.

Planck 2013 results. XXXI. Consistency of the Planck data

NASA Astrophysics Data System (ADS)

Planck Collaboration; Ade, P. A. R.; Arnaud, M.; Ashdown, M.; Aumont, J.; Baccigalupi, C.; Banday, A. J.; Barreiro, R. B.; Battaner, E.; Benabed, K.; Benoit-Lévy, A.; Bernard, J.-P.; Bersanelli, M.; Bielewicz, P.; Bond, J. R.; Borrill, J.; Bouchet, F. R.; Burigana, C.; Cardoso, J.-F.; Catalano, A.; Challinor, A.; Chamballu, A.; Chiang, H. C.; Christensen, P. R.; Clements, D. L.; Colombi, S.; Colombo, L. P. L.; Couchot, F.; Coulais, A.; Crill, B. P.; Curto, A.; Cuttaia, F.; Danese, L.; Davies, R. D.; Davis, R. J.; de Bernardis, P.; de Rosa, A.; de Zotti, G.; Delabrouille, J.; Désert, F.-X.; Dickinson, C.; Diego, J. M.; Dole, H.; Donzelli, S.; Doré, O.; Douspis, M.; Dupac, X.; Enßlin, T. A.; Eriksen, H. K.; Finelli, F.; Forni, O.; Frailis, M.; Fraisse, A. A.; Franceschi, E.; Galeotta, S.; Ganga, K.; Giard, M.; González-Nuevo, J.; Górski, K. M.; Gratton, S.; Gregorio, A.; Gruppuso, A.; Gudmundsson, J. E.; Hansen, F. K.; Hanson, D.; Harrison, D. L.; Henrot-Versillé, S.; Herranz, D.; Hildebrandt, S. R.; Hivon, E.; Hobson, M.; Holmes, W. A.; Hornstrup, A.; Hovest, W.; Huffenberger, K. M.; Jaffe, A. H.; Jaffe, T. R.; Jones, W. C.; Keihänen, E.; Keskitalo, R.; Knoche, J.; Kunz, M.; Kurki-Suonio, H.; Lagache, G.; Lähteenmäki, A.; Lamarre, J.-M.; Lasenby, A.; Lawrence, C. R.; Leonardi, R.; León-Tavares, J.; Lesgourgues, J.; Liguori, M.; Lilje, P. B.; Linden-Vørnle, M.; López-Caniego, M.; Lubin, P. M.; Macías-Pérez, J. F.; Maino, D.; Mandolesi, N.; Maris, M.; Martin, P. G.; Martínez-González, E.; Masi, S.; Matarrese, S.; Mazzotta, P.; Meinhold, P. R.; Melchiorri, A.; Mendes, L.; Mennella, A.; Migliaccio, M.; Mitra, S.; Miville-Deschênes, M.-A.; Moneti, A.; Montier, L.; Morgante, G.; Mortlock, D.; Moss, A.; Munshi, D.; Murphy, J. A.; Naselsky, P.; Nati, F.; Natoli, P.; Nørgaard-Nielsen, H. U.; Noviello, F.; Novikov, D.; Novikov, I.; Oxborrow, C. A.; Pagano, L.; Pajot, F.; Paoletti, D.; Partridge, B.; Pasian, F.; Patanchon, G.; Pearson, D.; Pearson, T. J.; Perdereau, O.; Perrotta, F.; Piacentini, F.; Piat, M.; Pierpaoli, E.; Pietrobon, D.; Plaszczynski, S.; Pointecouteau, E.; Polenta, G.; Ponthieu, N.; Popa, L.; Pratt, G. W.; Prunet, S.; Puget, J.-L.; Rachen, J. P.; Reinecke, M.; Remazeilles, M.; Renault, C.; Ricciardi, S.; Ristorcelli, I.; Rocha, G.; Roudier, G.; Rubiño-Martín, J. A.; Rusholme, B.; Sandri, M.; Scott, D.; Stolyarov, V.; Sudiwala, R.; Sutton, D.; Suur-Uski, A.-S.; Sygnet, J.-F.; Tauber, J. A.; Terenzi, L.; Toffolatti, L.; Tomasi, M.; Tristram, M.; Tucci, M.; Valenziano, L.; Valiviita, J.; Van Tent, B.; Vielva, P.; Villa, F.; Wade, L. A.; Wandelt, B. D.; Wehus, I. K.; White, S. D. M.; Yvon, D.; Zacchei, A.; Zonca, A.

2014-11-01

The Planck design and scanning strategy provide many levels of redundancy that can be exploited to provide tests of internal consistency. One of the most important is the comparison of the 70 GHz (amplifier) and 100 GHz (bolometer) channels. Based on different instrument technologies, with feeds located differently in the focal plane, analysed independently by different teams using different software, and near the minimum of diffuse foreground emission, these channels are in effect two different experiments. The 143 GHz channel has the lowest noise level on Planck, and is near the minimum of unresolved foreground emission. In this paper, we analyse the level of consistency achieved in the 2013 Planck data. We concentrate on comparisons between the 70, 100, and 143 GHz channel maps and power spectra, particularly over the angular scales of the first and second acoustic peaks, on maps masked for diffuse Galactic emission and for strong unresolved sources. Difference maps covering angular scales from 8° to 15' are consistent with noise, and show no evidence of cosmic microwave background structure. Including small but important corrections for unresolved-source residuals, we demonstrate agreement (measured by deviation of the ratio from unity) between 70 and 100 GHz power spectra averaged over 70 ≤ ℓ ≤ 390 at the 0.8% level, and agreement between 143 and 100 GHz power spectra of 0.4% over the same ℓ range. These values are within and consistent with the overall uncertainties in calibration given in the Planck 2013 results. We also present results based on the 2013 likelihood analysis showing consistency at the 0.35% between the 100, 143, and 217 GHz power spectra. We analyse calibration procedures and beams to determine what fraction of these differences can be accounted for by known approximations or systematicerrors that could be controlled even better in the future, reducing uncertainties still further. Several possible small improvements are described. Subsequent analysis of the beams quantifies the importance of asymmetry in the near sidelobes, which was not fully accounted for initially, affecting the 70/100 ratio. Correcting for this, the 70, 100, and 143 GHz power spectra agree to 0.4% over the first two acoustic peaks. The likelihood analysis that produced the 2013 cosmological parameters incorporated uncertainties larger than this. We show explicitly that correction of the missing near sidelobe power in the HFI channels would result in shifts in the posterior distributions of parameters of less than 0.3σ except for As, the amplitude of the primordial curvature perturbations at 0.05 Mpc-1, which changes by about 1σ. We extend these comparisons to include the sky maps from the complete nine-year mission of the Wilkinson Microwave Anisotropy Probe (WMAP), and find a roughly 2% difference between the Planck and WMAP power spectra in the region of the first acoustic peak.

Identification of Francisella tularensis by whole-cell matrix-assisted laser desorption ionization-time of flight mass spectrometry: fast, reliable, robust, and cost-effective differentiation on species and subspecies levels.

PubMed

Seibold, E; Maier, T; Kostrzewa, M; Zeman, E; Splettstoesser, W

2010-04-01

Francisella tularensis, the causative agent of tularemia, is a potential agent of bioterrorism. The phenotypic discrimination of closely related, but differently virulent, Francisella tularensis subspecies with phenotyping methods is difficult and time-consuming, often producing ambiguous results. As a fast and simple alternative, matrix-assisted laser desorption ionization-time of flight mass spectrometry (MALDI-TOF MS) was applied to 50 different strains of the genus Francisella to assess its ability to identify and discriminate between strains according to their designated species and subspecies. Reference spectra from five representative strains of Francisella philomiragia, Francisella tularensis subsp. tularensis, Francisella tularensis subsp. holarctica, Francisella tularensis subsp. mediasiatica, and Francisella tularensis subsp. novicida were established and evaluated for their capability to correctly identify Francisella species and subspecies by matching a collection of spectra from 45 blind-coded Francisella strains against a database containing the five reference spectra and 3,287 spectra from other microorganisms. As a reference method for identification of strains from the genus Francisella, 23S rRNA gene sequencing was used. All strains were correctly identified, with both methods showing perfect agreement at the species level as well as at the subspecies level. The identification of Francisella strains by MALDI-TOF MS and subsequent database matching was reproducible using biological replicates, different culture media, different cultivation times, different serial in vitro passages of the same strain, different preparation protocols, and different mass spectrometers.

Effects of temperature on the near-infrared spectroscopic measurement of glucose

NASA Astrophysics Data System (ADS)

Jung, Byungjo; McShane, Michael J.; Rastegar, Sohi; Cote, Gerard L.

1998-05-01

The noninvasive monitoring of sugars, and in particular, glucose using near-IR (NIR) spectroscopy would be useful for a number of applications including regulating the nutrients in cell culture medium, monitoring on-line processes in the food industry, and in vivo monitoring for control of glucose in DIabetic patients. The focus of this research was the investigation of the temperature effects across a 10.6 to 40.4 degrees C range on Fourier filtered and unfiltered single-beam as well as absorbance glucose and water NIR spectra. It is known that the positions of water absorption bands centered at 1.923 and 2.623 micrometers depend heavily on temperature effects while the glucose bands are temperature insensitive across this range. The water absorption bands were shown to shift to lower wavelengths while the distance between these bands increased with increasing temperatures. Partial least squares (PLS) calibration models were constructed at five separate temperatures, 15.7, 20.5, 25.5, 35.6, and 40.4 degrees C. When absorbance spectra were used with reference scans taken at the same temperature and PLS models were used, no significant difference in the standard error of prediction (SEP) was noted with temperature. Using PLS calibration with single-beam spectra at one temperature showed large SEPs at the other temperatures. The use of Fourier filtered single-beam spectra reduced the SEP but still showed an increase as large temperature differences were produced and the filtered single beam approach did not reduce the SEP to the level achieved with the absorbance spectra.

Young LMC clusters: the role of red supergiants and multiple stellar populations in their integrated light and CMDs

NASA Astrophysics Data System (ADS)

Asa'd, Randa S.; Vazdekis, Alexandre; Cerviño, Miguel; Noël, Noelia E. D.; Beasley, Michael A.; Kassab, Mahmoud

2017-11-01

The optical integrated spectra of three Large Magellanic Cloud young stellar clusters (NGC 1984, NGC 1994 and NGC 2011) exhibit concave continua and prominent molecular bands which deviate significantly from the predictions of single stellar population (SSP) models. In order to understand the appearance of these spectra, we create a set of young stellar population (MILES) models, which we make available to the community. We use archival International Ultraviolet Explorer integrated UV spectra to independently constrain the cluster masses and extinction, and rule out strong stochastic effects in the optical spectra. In addition, we also analyse deep colour-magnitude diagrams of the clusters to provide independent age determinations based on isochrone fitting. We explore hypotheses, including age spreads in the clusters, a top-heavy initial mass function, different SSP models and the role of red supergiant stars (RSG). We find that the strong molecular features in the optical spectra can be only reproduced by modelling an increased fraction of about ˜20 per cent by luminosity of RSG above what is predicted by canonical stellar evolution models. Given the uncertainties in stellar evolution at Myr ages, we cannot presently rule out the presence of Myr age spreads in these clusters. Our work combines different wavelengths as well as different approaches (resolved data as well as integrated spectra for the same sample) in order to reveal the complete picture. We show that each approach provides important information but in combination we can better understand the cluster stellar populations.

Determination of the Characteristics and Classification of Near-Infrared Spectra of Patchouli Oil (Pogostemon Cablin Benth.) from Different Origin

NASA Astrophysics Data System (ADS)

Diego, M. C. R.; Purwanto, Y. A.; Sutrisno; Budiastra, I. W.

2018-05-01

Research related to the non-destructive method of near-infrared (NIR) spectroscopy in aromatic oil is still in development in Indonesia. The objectives of the study were to determine the characteristics of the near-infrared spectra of patchouli oil and classify it based on its origin. The samples were selected from seven different places in Indonesia (Bogor and Garut from West Java, Aceh, and Jambi from Sumatra and Konawe, Masamba and Kolaka from Sulawesi Island). The spectral data of patchouli oil was obtained by FT-NIR spectrometer at the wavelength of 1000-2500 nm, and after that, the samples were subjected to composition analysis using Gas Chromatography-Mass Spectrometry. The transmittance and absorbance spectra were analyzed and then principal component analysis (PCA) was carried out. Discriminant analysis (DA) of the principal component was developed to classify patchouli oil based on its origin. The result shows that the data of both spectra (transmittance and absorbance spectra) by the PC analysis give a similar result for discriminating the seven types of patchouli oil due to their distribution and behavior. The DA of the three principal component in both data processed spectra could classify patchouli oil accurately. This result exposed that NIR spectroscopy can be successfully used as a correct method to classify patchouli oil based on its origin.

On the Identification of Rayon/Viscose as a Major Fraction of Microplastics in the Marine Environment: Discrimination between Natural and Manmade Cellulosic Fibers Using Fourier Transform Infrared Spectroscopy

PubMed Central

Comnea-Stancu, Ionela Raluca; Wieland, Karin; Ramer, Georg; Schwaighofer, Andreas

2016-01-01

This work was sparked by the reported identification of man-made cellulosic fibers (rayon/viscose) in the marine environment as a major fraction of plastic litter by Fourier transform infrared (FT-IR) transmission spectroscopy and library search. To assess the plausibility of such findings, both natural and man-made fibers were examined using FT-IR spectroscopy. Spectra acquired by transmission microscopy, attenuated total reflection (ATR) microscopy, and ATR spectroscopy were compared. Library search was employed and results show significant differences in the identification rate depending on the acquisition method of the spectra. Careful selection of search parameters and the choice of spectra acquisition method were found to be essential for optimization of the library search results. When using transmission spectra of fibers and ATR libraries it was not possible to differentiate between man-made and natural fibers. Successful differentiation of natural and man-made cellulosic fibers has been achieved for FT-IR spectra acquired by ATR microscopy and ATR spectroscopy, and application of ATR libraries. As an alternative, chemometric methods such as unsupervised hierarchical cluster analysis, principal component analysis, and partial least squares-discriminant analysis were employed to facilitate identification based on intrinsic relationships of sample spectra and successful discrimination of the fiber type could be achieved. Differences in the ATR spectra depending on the internal reflection element (Ge versus diamond) were observed as expected; however, these did not impair correct classification by chemometric analysis. Moreover, the effects of different levels of humidity on the IR spectra of natural and man-made fibers were investigated, too. It has been found that drying and re-humidification leads to intensity changes of absorption bands of the carbohydrate backbone, but does not impair the identification of the fiber type by library search or cluster analysis. PMID:27650982

Automatic classification of spectra from the Infrared Astronomical Satellite (IRAS)

NASA Technical Reports Server (NTRS)

Cheeseman, Peter; Stutz, John; Self, Matthew; Taylor, William; Goebel, John; Volk, Kevin; Walker, Helen

1989-01-01

A new classification of Infrared spectra collected by the Infrared Astronomical Satellite (IRAS) is presented. The spectral classes were discovered automatically by a program called Auto Class 2. This program is a method for discovering (inducing) classes from a data base, utilizing a Bayesian probability approach. These classes can be used to give insight into the patterns that occur in the particular domain, in this case, infrared astronomical spectroscopy. The classified spectra are the entire Low Resolution Spectra (LRS) Atlas of 5,425 sources. There are seventy-seven classes in this classification and these in turn were meta-classified to produce nine meta-classes. The classification is presented as spectral plots, IRAS color-color plots, galactic distribution plots and class commentaries. Cross-reference tables, listing the sources by IRAS name and by Auto Class class, are also given. These classes show some of the well known classes, such as the black-body class, and silicate emission classes, but many other classes were unsuspected, while others show important subtle differences within the well known classes.

The spectra of reducible matrices over complete commutative idempotent semifields and their spectral lattices

NASA Astrophysics Data System (ADS)

José Valverde-Albacete, Francisco; Peláez-Moreno, Carmen

2016-02-01

Previous work has shown a relation between L-valued extensions of Formal Concept Analysis and the spectra of some matrices related to L-valued contexts. To clarify this relation, we investigated elsewhere the nature of the spectra of irreducible matrices over idempotent semifields in the framework of dioids, naturally ordered semirings, that encompass several of those extensions. This initial work already showed many differences with respect to their counterparts over incomplete idempotent semifields, in what concerns the definition of the spectrum and the eigenvectors. Considering special sets of eigenvectors also brought out complete lattices in the picture and we argue that such structure may be more important than standard eigenspace structure for matrices over completed idempotent semifields. In this paper, we complete that investigation in the sense that we consider the spectra of reducible matrices over completed idempotent semifields and dioids, giving, as a result, a constructive solution to the all-eigenvectors problem in this setting. This solution shows that the relation of complete lattices to eigenspaces is even tighter than suspected.

Comparison of hard X-ray spectra obtained by spectrometers on Hinotori and SMM and detection of 'superhot' component

NASA Technical Reports Server (NTRS)

Nitta, Nariaki

1988-01-01

Hard X-ray spectra in solar flares obtained by the broadband spectrometers aboard Hinotori and SMM are compared. Within the uncertainty brought about by assuming the typical energy of the background X-rays, spectra by the Hinotori spectrometer are usually consistent with those by the SMM spectrometer for flares in 1981. On the contrary, flares in 1982 persistently show 20-50-percent higher flux by Hinotori than by SMM. If this discrepancy is entirely attributable to errors in the calibration of energy ranges, the errors would be about 10 percent. Despite such a discrepancy in absolute flux, in the the decay phase of one flare, spectra revealed a hard X-ray component (probably a 'superhot' component) that could be explained neither by emission from a plasma at about 2 x 10 to the 7th K nor by a nonthermal power-law component. Imaging observations during this period show hard X-ray emission nearly cospatial with soft X-ray emission, in contrast with earlier times at which hard and soft X-rays come from different places.

Investigation of scanning tunneling spectra on iron-based superconductor FeSe 0.5Te 0.5(in Chinese)

DOE PAGES

Du, Z. -Y.; Fang, D. -L.; Wang, Z. -Y.; ...

2015-05-05

FeSe 0.5Te 0.5 single crystals with superconducting critical temperature of 13.5 K are investigated by scanning tunneling microscopy/spectroscopy (STM/STS) measureflents in detail. STM image on the top surface shows an atomically resolved square lattice consisted by white and dark spots with a constant of about 3.73± 0.03 Å which is consistent with the lattice constant 3.78 Å. The Se and Te atoms with a height difference of about 0.35 Å are successfully identified since the sizes of the two kinds of atoms are different. The tunneling spectra show very large zero-bias conductance value and asymmetric coherent peaks in the superconductingmore » state. According to the positions of coherence peaks, we determine the superconducting gap 2Δ = 5.5 meV, and the reduced gap 2Δ/kBTc = 4.9 is larger than the value predicted by the weak-coupling BCS theory. The zero-bias conductance at 1.7 K only have a decrease of about 40% compared with the normal state conductance, which may originate from some scattering and broadening mechanism in the material. This broadening effect will also make the superconducting gap determined by the distance between the coherence peaks larger than the exact gap value. The asymmetric structure of the tunneling spectra near the superconducting gap is induced by the hump on the background. This hump appears at temperature more than twice the superconducting critical temperature. This kind of hump has also been observed in other iron pnictides and needs further investigation. A possible bosonic mode outside the coherence peak with a mode energy Ω of about 5.5 meV is observed in some tunneling spectra, and the ratio between the mode energy and superconducting transition temperature Ω/kBTc ≈ 4.7 is roughly consistent with the universal ratio 4.3 in iron-based superconductors. The high-energy background of the spectra beyond the superconducting gaps shows a V-shape feature. The slopes of the differential conductance spectra at high energy are very different in the areas of Te-atom cluster and Se-atom cluster, and the difference extends to the energy of more than 300 meV. The differential conductance mapping has very little information about the quasi-particle interference of the superconducting state, which may result from the other strong scattering mechanism in the sample.« less

Investigation of scanning tunneling spectra on iron-based superconductor FeSe 0.5Te 0.5 (in Chinese)

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

Du, Z. -Y.; Fang, D. -L.; Wang, Z. -Y.

FeSe 0.5Te 0.5 single crystals with superconducting critical temperature of 13.5 K are investigated by scanning tunneling microscopy/spectroscopy (STM/STS) measureflents in detail. STM image on the top surface shows an atomically resolved square lattice consisted by white and dark spots with a constant of about 3.73± 0.03 Å which is consistent with the lattice constant 3.78 Å. The Se and Te atoms with a height difference of about 0.35 Å are successfully identified since the sizes of the two kinds of atoms are different. The tunneling spectra show very large zero-bias conductance value and asymmetric coherent peaks in the superconductingmore » state. According to the positions of coherence peaks, we determine the superconducting gap 2Δ = 5.5 meV, and the reduced gap 2Δ/kBTc = 4.9 is larger than the value predicted by the weak-coupling BCS theory. The zero-bias conductance at 1.7 K only have a decrease of about 40% compared with the normal state conductance, which may originate from some scattering and broadening mechanism in the material. This broadening effect will also make the superconducting gap determined by the distance between the coherence peaks larger than the exact gap value. The asymmetric structure of the tunneling spectra near the superconducting gap is induced by the hump on the background. This hump appears at temperature more than twice the superconducting critical temperature. This kind of hump has also been observed in other iron pnictides and needs further investigation. A possible bosonic mode outside the coherence peak with a mode energy Ω of about 5.5 meV is observed in some tunneling spectra, and the ratio between the mode energy and superconducting transition temperature Ω/kBTc ≈ 4.7 is roughly consistent with the universal ratio 4.3 in iron-based superconductors. The high-energy background of the spectra beyond the superconducting gaps shows a V-shape feature. The slopes of the differential conductance spectra at high energy are very different in the areas of Te-atom cluster and Se-atom cluster, and the difference extends to the energy of more than 300 meV. The differential conductance mapping has very little information about the quasi-particle interference of the superconducting state, which may result from the other strong scattering mechanism in the sample.« less

Comparison of the performance of different DFT methods in the calculations of the molecular structure and vibration spectra of serotonin (5-hydroxytryptamine, 5-HT)

NASA Astrophysics Data System (ADS)

Yang, Yue; Gao, Hongwei

2012-04-01

Serotonin (5-hydroxytryptamine, 5-HT) is a monoamine neurotransmitter which plays an important role in treating acute or clinical stress. The comparative performance of different density functional theory (DFT) methods at various basis sets in predicting the molecular structure and vibration spectra of serotonin was reported. The calculation results of different methods including mPW1PW91, HCTH, SVWN, PBEPBE, B3PW91 and B3LYP with various basis sets including LANL2DZ, SDD, LANL2MB, 6-31G, 6-311++G and 6-311+G* were compared with the experimental data. It is remarkable that the SVWN/6-311++G and SVWN/6-311+G* levels afford the best quality to predict the structure of serotonin. The results also indicate that PBEPBE/LANL2DZ level show better performance in the vibration spectra prediction of serotonin than other DFT methods.

Discrimination of selected species of pathogenic bacteria using near-infrared Raman spectroscopy and principal components analysis

NASA Astrophysics Data System (ADS)

de Siqueira e Oliveira, Fernanda SantAna; Giana, Hector Enrique; Silveira, Landulfo

2012-10-01

A method, based on Raman spectroscopy, for identification of different microorganisms involved in bacterial urinary tract infections has been proposed. Spectra were collected from different bacterial colonies (Gram-negative: Escherichia coli, Klebsiella pneumoniae, Proteus mirabilis, Pseudomonas aeruginosa and Enterobacter cloacae, and Gram-positive: Staphylococcus aureus and Enterococcus spp.), grown on culture medium (agar), using a Raman spectrometer with a fiber Raman probe (830 nm). Colonies were scraped from the agar surface and placed on an aluminum foil for Raman measurements. After preprocessing, spectra were submitted to a principal component analysis and Mahalanobis distance (PCA/MD) discrimination algorithm. We found that the mean Raman spectra of different bacterial species show similar bands, and S. aureus was well characterized by strong bands related to carotenoids. PCA/MD could discriminate Gram-positive bacteria with sensitivity and specificity of 100% and Gram-negative bacteria with sensitivity ranging from 58 to 88% and specificity ranging from 87% to 99%.

Analysis of waste electrical and electronic equipment (WEEE) using laser induced breakdown spectroscopy (LIBS) and multivariate analysis.

PubMed

Ángel Aguirre, Miguel; Hidalgo, Montserrat; Canals, Antonio; Nóbrega, Joaquim A; Pereira-Filho, Edenir R

2013-12-15

This study shows the application of laser induced breakdown spectroscopy (LIBS) for waste electrical and electronic equipment (WEEE) investigation. Several emission spectra were obtained for 7 different mobiles from 4 different manufacturers. Using the emission spectra of the black components it was possible to see some differences among the manufacturers and some emission lines from organic elements and molecules (N, O, CN and C2) led to the highest contribution for this differentiation. Some polymeric internal parts in contact with the inner pieces of the mobiles and covered with a special paint presented a strong emission signal for Cr. The white pieces presented mainly Al, Ba and Ti in their composition. Finally, this study developed a procedure for LIBS emission spectra using chemometric strategies and suitable information can be obtained for identification of manufacturer and counterfeit products. In addition, the results obtained can improve the classification for establishing recycling strategies of e-waste. © 2013 Elsevier B.V. All rights reserved.

How diverse is the asteroid belt?

NASA Technical Reports Server (NTRS)

Burbine, Thomas H.; Bell, Jeffrey F.

1993-01-01

For approximately twenty years, many different asteroid taxonomies, which used many different observational data sets, have been developed to try to group asteroids into classes that contain members with similar spectral characteristics. However, to understand the structure of the asteroid belt, the resulting classes are only useful if they are grouping together asteroids with somewhat similar mineralogies and thermal histories. Until recently, these taxonomies have focused on spectral reflectance data from 0.3 to 1.1 microns and visual albedo. But in the last five years, observational data sets (e.g., 0.8 to 2.5 microns spectra, CCD spectra, 3 microns spectra, and radar albedos) for a small number of asteroids were compiled that can give a better mineralogical interpretation, but whose use in asteroid taxonomy was relatively limited. Analyses of these 'supplementary' data sets show that most asteroid classes contain members with different compositions and/or thermal histories. To understand the diversity of the asteroid belt, the number of objects with these observations must be expanded and used in the next generation of taxonomies.

CERES: A Set of Automated Routines for Echelle Spectra

NASA Astrophysics Data System (ADS)

Brahm, Rafael; Jordán, Andrés; Espinoza, Néstor

2017-03-01

We present the Collection of Elemental Routines for Echelle Spectra (CERES). These routines were developed for the construction of automated pipelines for the reduction, extraction, and analysis of spectra acquired with different instruments, allowing the obtention of homogeneous and standardized results. This modular code includes tools for handling the different steps of the processing: CCD image reductions; identification and tracing of the echelle orders; optimal and rectangular extraction; computation of the wavelength solution; estimation of radial velocities; and rough and fast estimation of the atmospheric parameters. Currently, CERES has been used to develop automated pipelines for 13 different spectrographs, namely CORALIE, FEROS, HARPS, ESPaDOnS, FIES, PUCHEROS, FIDEOS, CAFE, DuPont/Echelle, Magellan/Mike, Keck/HIRES, Magellan/PFS, and APO/ARCES, but the routines can be easily used to deal with data coming from other spectrographs. We show the high precision in radial velocity that CERES achieves for some of these instruments, and we briefly summarize some results that have already been obtained using the CERES pipelines.

Quantitative analysis of transmittance and photoluminescence using a low cost apparatus

NASA Astrophysics Data System (ADS)

Onorato, P.; Malgieri, M.; De Ambrosis, A.

2016-01-01

We show how a low cost spectrometer, based on the use of inexpensive diffraction transmission gratings coupled with a commercial digital photo camera or a cellphone, can be assembled and employed to obtain quantitative spectra of different sources. In particular, we discuss its use in studying the spectra of fluorescent colored ink, used in highlighting pens, for which the transmission band and the emission peaks are measured and related to the ink color.

Multiphoton spectroscopy of human skin in vivo

NASA Astrophysics Data System (ADS)

Breunig, Hans G.; Weinigel, Martin; König, Karsten

2012-03-01

In vivo multiphoton-intensity images and emission spectra of human skin are reported. Optical sections from different depths of the epidermis and dermis have been measured with near-infrared laser-pulse excitation. While the intensity images reveal information on the morphology, the spectra show emission characteristics of main endogenous skin fluorophores like keratin, NAD(P)H, melanin, elastin and collagen as well as of second harmonic generation induced by the excitation-light interaction with the dermal collagen network.

Effects of alcohols on fluorescence intensity and color of a discharged-obelin-based biomarker.

PubMed

Alieva, Roza R; Belogurova, Nadezhda V; Petrova, Alena S; Kudryasheva, Nadezhda S

2014-05-01

Photoproteins are responsible for bioluminescence of marine coelenterates; bioluminescent and fluorescent biomarkers based on photoproteins are useful for monitoring of calcium-dependent processes in medical investigations. Here, we present the analysis of intensity and color of light-induced fluorescence of Ca(2+)-discharged photoprotein obelin in the presence of alcohols (ethanol and glycerol). Complex obelin spectra obtained at different concentrations of the alcohols at 350- and 280-nm excitation (corresponding to polypeptide-bound coelenteramide and tryptophan absorption regions) were deconvoluted into Gaussian components; fluorescent intensity and contributions of the components to experimental spectra were analyzed. Five Gaussian components were found in different spectral regions-ultraviolet (tryptophan emission), blue-green (coelenteramide emission), and red (hypothetical indole-coelenteramide exciplex emission). Inhibition coefficients and contributions of the components to experimental fluorescent spectra showed that presence of alcohols increased contributions of ultraviolet, violet, and red components, but decreased contributions of components in the blue-green region. The effects were related to (1) changes of proton transfer efficiency in fluorescent S*1 state of coelenteramide in the obelin active center and (2) formation of indole-coelenteramide exciplex at 280-nm photoexcitation. The data show that variation of fluorescence color and intensity in the presence of alcohols and dependence of emission spectra on excitation wavelength should be considered while applying the discharged obelin as a fluorescence biomarker.

Multifrequency EPR study on freeze-dried fruits before and after X-ray irradiation

NASA Astrophysics Data System (ADS)

Yordanov, N. D.; Aleksieva, K.; Dimitrova, A.; Georgieva, L.; Tzvetkova, E.

2006-09-01

X-, K- and Q-band EPR studies on lyophilized whole pulp parts of blue plum, apricot, peach, melon as well as achens and pulp separately of strawberry before and after X-ray irradiation are reported. Before irradiation all samples show in X band a weak singlet EPR line with g=2.0030±0.0005, except melon, which is EPR silent. Immediately after irradiation all samples exhibit complex fruit-depending spectra, which decay with time and change to give, in ca. 50 days, an asymmetric singlet EPR line with g=2.0041±0.0005. Only apricot pulp gave a typical "sugar-like" EPR spectrum. Singlet EPR lines recorded after irradiation in X -band are K- and Q-band resolved as typical anisotropic EPR spectra with g=2.0023±0.0003 and g⊥=2.0041±0.0005. In addition, K- and Q-band EPR spectra of all samples show a superposition with the six EPR lines of Mn 2+ naturally present in the fruits. The saturation behavior of the EPR spectra of achens of lyophilized and fresh strawberry is also studied. The differences in g factors of samples before and after X-ray irradiation might be used for the identification of radiation processing of fruits in the case of pulp and the differences in the EPR saturation behavior might be used for the achens of strawberry.

Nonlinear stratospheric variability: multifractal de-trended fluctuation analysis and singularity spectra

PubMed Central

Domeisen, Daniela I. V.

2016-01-01

Characterizing the stratosphere as a turbulent system, temporal fluctuations often show different correlations for different time scales as well as intermittent behaviour that cannot be captured by a single scaling exponent. In this study, the different scaling laws in the long-term stratospheric variability are studied using multifractal de-trended fluctuation analysis (MF-DFA). The analysis is performed comparing four re-analysis products and different realizations of an idealized numerical model, isolating the role of topographic forcing and seasonal variability, as well as the absence of climate teleconnections and small-scale forcing. The Northern Hemisphere (NH) shows a transition of scaling exponents for time scales shorter than about 1 year, for which the variability is multifractal and scales in time with a power law corresponding to a red spectrum, to longer time scales, for which the variability is monofractal and scales in time with a power law corresponding to white noise. Southern Hemisphere (SH) variability also shows a transition at annual scales. The SH also shows a narrower dynamical range in multifractality than the NH, as seen in the generalized Hurst exponent and in the singularity spectra. The numerical integrations show that the models are able to reproduce the low-frequency variability but are not able to fully capture the shorter term variability of the stratosphere. PMID:27493560

Electronic and vibrational spectra of matrix isolated anthracene radical cations - Experimental and theoretical aspects

NASA Technical Reports Server (NTRS)

Szczepanski, Jan; Vala, Martin; Talbi, Dahbia; Parisel, Olivier; Ellinger, Yves

1993-01-01

The IR vibrational and visible/UV electronic absorption spectra of the anthracene cation, An(+), were studied experimentally, in argon matrices at 12 K, as well as theoretically, using ab initio calculations for the vibrational modes and enhanced semiempirical methods with configuration interaction for the electronic spectra. It was found that both approaches predicted well the observed photoelectron spectrum. The theoretical IR intensities showed some remarkable differences between neutral and ionized species (for example, the CH in-plane bending modes and CC in-plane stretching vibrations were predicted to increase by several orders of magnitude upon ionization). Likewise, estimated experimental IR intensities showed a significant increase in the cation band intensities over the neutrals. The implication of these findings for the hypothesis that polycyclic aromatic hydrocarbon cations are responsible for the unidentified IR emission bands from interstellar space is discussed.

Global Mineral Map of Vesta

NASA Image and Video Library

2012-05-10

This colorized map from NASA Dawn mission shows the distribution of minerals across the surface of the giant asteroid Vesta. It was made from spectra -- or data collected in different wavelengths of radiation.

Molecules-in-molecules fragment-based method for the calculation of chiroptical spectra of large molecules: Vibrational circular dichroism and Raman optical activity spectra of alanine polypeptides.

PubMed

Jose, K V Jovan; Raghavachari, Krishnan

2016-12-01

The molecules-in-molecules (MIM) fragment-based method has recently been adapted to evaluate the chiroptical (vibrational circular dichroism [VCD] and Raman optical activity [ROA]) spectra of large molecules such as peptides. In the MIM-VCD and MIM-ROA methods, the relevant higher energy derivatives of the parent molecule are assembled from the corresponding derivatives of smaller fragment subsystems. In addition, the missing long-range interfragment interactions are accounted at a computationally less expensive level of theory (MIM2). In this work we employed the MIM-VCD and MIM-ROA fragment-based methods to explore the evolution of the chiroptical spectroscopic characteristics of 3 10 -helix, α-helix, β-hairpin, γ-turn, and β-extended conformers of gas phase polyalanine (chain length n = 6-14). The different conformers of polyalanine show distinctive features in the MIM chiroptical spectra and the associated spectral intensities increase with evolution of system size. For a better understanding the site-specific effects on the vibrational spectra, isotopic substitutions were also performed employing the MIM method. An increasing redshift with the number of isotopically labeled 13 C=O functional groups in the peptide molecule was seen. For larger polypeptides, we implemented the two-step-MIM model to circumvent the high computational expense associated with the evaluation of chiroptical spectra at a high level of theory using large basis sets. The chiroptical spectra of α-(alanine) 20 polypeptide obtained using the two-step-MIM model, including continuum solvation effects, show good agreement with the full calculations and experiment. This benchmark study suggests that the MIM-fragment approach can assist in predicting and interpreting chiroptical spectra of large polypeptides. © 2016 Wiley Periodicals, Inc.

Variations in the Infrared Spectra of Wüstite with Defects and Disorder

NASA Astrophysics Data System (ADS)

Koike, C.; Matsuno, J.; Chihara, H.

2017-08-01

The presence of FeO particles in circumstellar space has been suggested based on the observation of a mysterious 21 μm emission band. However, the complete infrared spectra of FeO have not been obtained so far; hence, data of the infrared (IR) spectra of FeO need to be investigated. We prepared synthetic and commercial samples of FeO, which were obtained by crushing bulk samples, annealing iron oxalate dihydrate ({{FeC}}2{{{O}}}4\\cdot 2{{{H}}}2{{O}}), and mechanical milling of a powder mixture comprising (Fe and {{Fe}}2{{{O}}}3) particles with different milling times. We present a new study on the IR spectra of these samples, and show that these spectra changed according to defects and disorders. Furthermore, FeO particles are very sensitive to oxygen fugacity and temperature. The spectra of FeO particles were compared with the unidentified observed feature. It may be difficult for FeO particles to exist alone in the ISM and circumstellar space. This may be connected to the problem of missing iron in the ISM.

Analysis of skin oil by FT-IR spectroscopy

NASA Astrophysics Data System (ADS)

Dasarathy, Keshava B.; Chittur, Krishnan K.; Dasarathy, Belur V.

1996-11-01

Secreted skin oil is a complex mixture of lipids, cholesterol, fatty acids, and a large number of other components. Its composition varies among individuals and with changes in physiology. In this paper, the feasibility of obtaining reproducible spectra of skin oils from individuals with a very simple, noninvasive technique is reported. Using pattern recognition algorithms, spectra could be classified on the basis of ethnicity and gender. Differences in spectra between individuals were larger than those between replicate samples taken from the same individual. While there are easier techniques for gender and ethnic identification, our purpose in this paper is to show that information of some value exists in skin-oil spectra. We believe that this approach could be used for such practical discrimination problems such as the determination of high and low cholesterol levels if confirmatory information for training such classifiers were available.

Role of Quantum Vibrations on the Structural, Electronic, and Optical Properties of 9-Methylguanine.

PubMed

Law, Yu Kay; Hassanali, Ali A

2015-11-05

In this work, we report theoretical predictions of the UV-absorption spectra of 9-methylguanine using time dependent density functional theory (TDDFT). Molecular dynamics simulations of the hydrated DNA base are peformed using an empirical force field, Born-Oppenheimer ab initio molecular dynamics (AIMD), and finally path-integral AIMD to understand the role of the underlying electronic potential, solvation, and nuclear quantum vibrations on the absorption spectra. It is shown that the conformational distributions, including hydrogen bonding interactions, are perturbed by the inclusion of nuclear quantum effects, leading to significant changes in the total charge and dipole fluctuations of the DNA base. The calculated absorption spectra using the different sampling protocols shows that the inclusion of nuclear quantum effects causes a significant broadening and red shift of the spectra bringing it into closer agreement with experiments.

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

NASA Technical Reports Server (NTRS)

Wegner, Gary A.

1987-01-01

Low resolution International Ultraviolet Explorer (IUE) spectroscopic observations of two magnetic white dwarfs BPM25114 and K813-14 were obtained using both the SWP and LWP cameras. The first object has an observed magnetic field of 4 x 10(7) Gauss and the second has one of 3 x 10(7) Gauss. Both objects have overall spectral energy distributions appropriate for cool DA white dwarfs with T(eff) near 10,000 K and accordingly show strong lambda lambda 1400 and 1600 absorption in their spectra. Compared to non-magnetic DA white dwarfs of comparable effective temperature, there are some differences in the profiles, presumably produced by the magnetic fields in these objects. In addition, the ultraviolet spectra of a number of hot subluminous stars in the Kiso Schmidt survey were observed.

An atlas of ultraviolet spectra of star-forming galaxies

NASA Technical Reports Server (NTRS)

Kinney, A. L.; Bohlin, R. C.; Calzetti, D.; Panagia, N.; Wyse, Rosemary F. G.

1993-01-01

A systematic study is presented of the UV spectra of star-forming galaxies of different morphological type and activity class using a sample drawn from a uniformly reduced IUE data set. The spectra for a wide variety of galaxies, including normal spiral, LINER, starburst, blue compact, blue compact dwarf, and Seyfert 2 galaxies, are presented in the form of spectral energy distributions to demonstrate the overall characteristics according to morphology and activity class and in the form of absolute flux distributions to better show the absorption and emission features of individual objects. The data support the picture based on UV spectra of the Orbiting Astronomical Observatory and of the Astronautical Netherlands Satellite that spiral galaxies of later Hubble class have more flux at the shortest UV wavelengths than do spiral galaxies of earlier Hubble class.

Raman spectra of single cells with autofluorescence suppression by modulated wavelength excitation

NASA Astrophysics Data System (ADS)

Krafft, Christoph; Dochow, Sebastian; Bergner, Norbert; Clement, Joachim H.; Praveen, Bavishna B.; Mazilu, Michael; Marchington, Rob; Dholakia, Kishan; Popp, Jürgen

2012-01-01

Raman spectroscopy is a non-invasive technique offering great potential in the biomedical field for label-free discrimination between normal and tumor cells based on their biochemical composition. First, this contribution describes Raman spectra of lymphocytes after drying, in laser tweezers, and trapped in a microfluidic environment. Second, spectral differences between lymphocytes and acute myeloid leukemia cells (OCI-AML3) are compared for these three experimental conditions. Significant similarities of difference spectra are consistent with the biological relevance of the spectral features. Third, modulated wavelength Raman spectroscopy has been applied to this model system to demonstrate background suppression. Here, the laser excitation wavelength of 785 nm was modulated with a frequency of 40 mHz by 0.6 nm. 40 spectra were accumulated with an exposure time of 5 seconds each. These data were subjected to principal component analysis to calculate modulated Raman signatures. The loading of the principal component shows characteristics of first derivatives with derivative like band shapes. The derivative of this loading corresponds to a pseudo-second derivative spectrum and enables to determine band positions.

Studies on the detection and identification of the explosives in the terahertz range

NASA Astrophysics Data System (ADS)

Zhou, Qing-li; Zhang, Cun-lin; Li, Wei-Wei; Mu, Kai-jun; Feng, Rui-shu

2008-03-01

The sensing of the explosives and the related compounds is very important for homeland security and defense. Based on the non-invasive terahertz (THz) technology, we have studied some pure and mixed explosives by using the THz time-domain spectroscopy and have obtained the absorption spectra of those samples. The obtained results show that those explosives can be identified due to their different characterized finger-prints in the terahertz frequency region of 0.2-2.5 THz. Furthermore, the spectra analyses indicate that the shape and peak positions of the spectra for these mixed explosive are mainly determined by their explosive components. In order to identify those different kinds of explosives, we have applied the artificial neural network, which is a mathematical device for modeling complex and non-linear functionalities, to our present work. After the repetitive modeling and adequate training with the known input-output data, the identification of the explosive is realized roughly on a multi-hidden-layers model. It is shown that the neural network analyses of the THz spectra would positively identify the explosives and reduce false alarm rates.

Influence of annealing temperature on Raman and photoluminescence spectra of electron beam evaporated TiO₂ thin films.

PubMed

Vishwas, M; Narasimha Rao, K; Chakradhar, R P S

2012-12-01

Titanium dioxide (TiO(2)) thin films were deposited on fused quartz substrates by electron beam evaporation method at room temperature. The films were annealed at different temperatures in ambient air. The surface morphology/roughness at different annealing temperatures were analyzed by atomic force microscopy (AFM). The crystallinity of the film has improved with the increase of annealing temperature. The effect of annealing temperature on optical, photoluminescence and Raman spectra of TiO(2) films were investigated. The refractive index of TiO(2) films were studied by envelope method and reflectance spectra and it is observed that the refractive index of the films was high. The photoluminescence intensity corresponding to green emission was enhanced with increase of annealing temperature. The peaks in Raman spectra depicts that the TiO(2) film is of anatase phase after annealing at 300°C and higher. The films show high refractive index, good optical quality and photoluminescence characteristics suggest that possible usage in opto-electronic and optical coating applications. Copyright © 2012 Elsevier B.V. All rights reserved.

Infrared spectroscopy of molecular submonolayers on surfaces by infrared scanning tunneling microscopy: tetramantane on Au111.

PubMed

Pechenezhskiy, Ivan V; Hong, Xiaoping; Nguyen, Giang D; Dahl, Jeremy E P; Carlson, Robert M K; Wang, Feng; Crommie, Michael F

2013-09-20

We have developed a new scanning-tunneling-microscopy-based spectroscopy technique to characterize infrared (IR) absorption of submonolayers of molecules on conducting crystals. The technique employs a scanning tunneling microscope as a precise detector to measure the expansion of a molecule-decorated crystal that is irradiated by IR light from a tunable laser source. Using this technique, we obtain the IR absorption spectra of [121]tetramantane and [123]tetramantane on Au(111). Significant differences between the IR spectra for these two isomers show the power of this new technique to differentiate chemical structures even when single-molecule-resolved scanning tunneling microscopy (STM) images look quite similar. Furthermore, the new technique was found to yield significantly better spectral resolution than STM-based inelastic electron tunneling spectroscopy, and to allow determination of optical absorption cross sections. Compared to IR spectroscopy of bulk tetramantane powders, infrared scanning tunneling microscopy (IRSTM) spectra reveal narrower and blueshifted vibrational peaks for an ordered tetramantane adlayer. Differences between bulk and surface tetramantane vibrational spectra are explained via molecule-molecule interactions.

Classification and identification of Rhodobryum roseum Limpr. and its adulterants based on fourier-transform infrared spectroscopy (FTIR) and chemometrics.

PubMed

Cao, Zhen; Wang, Zhenjie; Shang, Zhonglin; Zhao, Jiancheng

2017-01-01

Fourier-transform infrared spectroscopy (FTIR) with the attenuated total reflectance technique was used to identify Rhodobryum roseum from its four adulterants. The FTIR spectra of six samples in the range from 4000 cm-1 to 600 cm-1 were obtained. The second-derivative transformation test was used to identify the small and nearby absorption peaks. A cluster analysis was performed to classify the spectra in a dendrogram based on the spectral similarity. Principal component analysis (PCA) was used to classify the species of six moss samples. A cluster analysis with PCA was used to identify different genera. However, some species of the same genus exhibited highly similar chemical components and FTIR spectra. Fourier self-deconvolution and discrete wavelet transform (DWT) were used to enhance the differences among the species with similar chemical components and FTIR spectra. Three scales were selected as the feature-extracting space in the DWT domain. The results show that FTIR spectroscopy with chemometrics is suitable for identifying Rhodobryum roseum and its adulterants.

Dimer formation of perylene: An ultracold spectroscopic and computational study

NASA Astrophysics Data System (ADS)

Birer, Ö.; Yurtsever, E.

2015-10-01

The electronic spectra of perylene inside helium nanodroplets recorded by the depletion method are presented. The results show two broad peaks in addition to sharp monomer vibronic transitions due to dimer formation. In order to understand the details of the spectra, first the dimer formation is studied by DFT and SCS-MP2 calculations and then the electronic spectra are calculated at the minima of the potential energy surface (PES). Theoretical calculations show that there are two low-lying energetically degenerate dimer structures; namely a parallel displaced one and a rotated stacked one. PES around these minima is very flat with a number of local minima at higher energies which at the experimental temperatures cannot be populated. Even though thermodynamically these two structures are equally populated, dynamical considerations point out that in helium droplet the parallel displaced geometry is encouraged by the natural alignment of the molecules due to the acquired angular momentum following the pick-up process. The calculated spectrum of the parallel displaced geometry predicts the positions of the dimer transitions within 30 nm of the experimental spectrum. Furthermore, the difference between the two dimer transitions is accurately predicted to be about 25 nm while the experimental difference was about 20 nm. Such a small difference could only be detected due to the ultracold conditions helium nanodroplets provided.

Establishing the spectral turnover of blazar PKS 2155-304 as an outcome of radiative losses

NASA Astrophysics Data System (ADS)

Jagan, Sitha K.; Sahayanathan, S.; Misra, R.; Ravikumar, C. D.; Jeena, K.

2018-07-01

The broad-band optical/UV and X-ray spectra of blazars have been often modelled as synchrotron component arising from a broken power-law distribution of electrons. A broken power-law distribution is expected, since the high-energy electrons undergo radiative losses effectively. The change in the energy index should then be ≈1 and corresponds to a spectral index difference of 0.5. However, one of the long outstanding problems has been that the observed index change is significantly different. On the other hand, recent high-quality observations of blazars suggest that their local spectra may not be a power law, instead have a slight curvature and often represented by a log-parabola model. Using XMM-Newtonobservations spanning over 12 yr for the BL Lac PKS 2155-304, we show that the optical/UV and X-ray spectra can be well represented by a broken log-parabola model. Further, we show that such a spectrum can indicate the energy dependence of the electron escape time-scale from the main acceleration zone. This novel approach, besides addressing the observed difference in the photon spectral indices, also tries to explain the spectral turn over in far-UV/soft X-rays as a result of the radiative losses.

Establishing the spectral turnover of blazar PKS 2155-304 as an outcome of radiative losses

NASA Astrophysics Data System (ADS)

Jagan, Sitha K.; Sahayanathan, S.; Misra, R.; Ravikumar, C. D.; Jeena, K.

2018-06-01

The broad-band optical/UV and X-ray spectra of blazars have been often modelled as synchrotron component arising from a broken power-law distribution of electrons. A broken power-law distribution is expected, since the high energy electrons undergo radiative losses effectively. The change in the energy index should then be ≈1 and corresponds to a spectral index difference of 0.5. However, one of the long outstanding problems has been that the observed index change is significantly different. On the other hand, recent high quality observations of blazars suggest that their local spectra may not be a power-law, instead have a slight curvature and often represented by a log parabola model. Using XMM-Newton observations spanning over 12 years for the BL Lac PKS 2155-304, we show that the optical/UV and X-ray spectra can be well represented by a broken log parabola model. Further, we show that such a spectrum can indicate the energy dependence of the electron escape time-scale from the main acceleration zone. This novel approach, besides addressing the observed difference in the photon spectral indices, also tries to explain the spectral turn over in far-UV/soft X-rays as a result of the radiative losses.

Analysis of human plasma metabolites across different liquid chromatography/mass spectrometry platforms: Cross-platform transferable chemical signatures.

PubMed

Telu, Kelly H; Yan, Xinjian; Wallace, William E; Stein, Stephen E; Simón-Manso, Yamil

2016-03-15

The metabolite profiling of a NIST plasma Standard Reference Material (SRM 1950) on different liquid chromatography/mass spectrometry (LC/MS) platforms showed significant differences. Although these findings suggest caution when interpreting metabolomics results, the degree of overlap of both profiles allowed us to use tandem mass spectral libraries of recurrent spectra to evaluate to what extent these results are transferable across platforms and to develop cross-platform chemical signatures. Non-targeted global metabolite profiles of SRM 1950 were obtained on different LC/MS platforms using reversed-phase chromatography and different chromatographic scales (conventional HPLC, UHPLC and nanoLC). The data processing and the metabolite differential analysis were carried out using publically available (XCMS), proprietary (Mass Profiler Professional) and in-house software (NIST pipeline). Repeatability and intermediate precision showed that the non-targeted SRM 1950 profiling was highly reproducible when working on the same platform (relative standard deviation (RSD) <2%); however, substantial differences were found in the LC/MS patterns originating on different platforms or even using different chromatographic scales (conventional HPLC, UHPLC and nanoLC) on the same platform. A substantial degree of overlap (common molecular features) was also found. A procedure to generate consistent chemical signatures using tandem mass spectral libraries of recurrent spectra is proposed. Different platforms rendered significantly different metabolite profiles, but the results were highly reproducible when working within one platform. Tandem mass spectral libraries of recurrent spectra are proposed to evaluate the degree of transferability of chemical signatures generated on different platforms. Chemical signatures based on our procedure are most likely cross-platform transferable. Published in 2016. This article is a U.S. Government work and is in the public domain in the USA.

On-line analysis of algae in water by discrete three-dimensional fluorescence spectroscopy.

PubMed

Zhao, Nanjing; Zhang, Xiaoling; Yin, Gaofang; Yang, Ruifang; Hu, Li; Chen, Shuang; Liu, Jianguo; Liu, Wenqing

2018-03-19

In view of the problem of the on-line measurement of algae classification, a method of algae classification and concentration determination based on the discrete three-dimensional fluorescence spectra was studied in this work. The discrete three-dimensional fluorescence spectra of twelve common species of algae belonging to five categories were analyzed, the discrete three-dimensional standard spectra of five categories were built, and the recognition, classification and concentration prediction of algae categories were realized by the discrete three-dimensional fluorescence spectra coupled with non-negative weighted least squares linear regression analysis. The results show that similarities between discrete three-dimensional standard spectra of different categories were reduced and the accuracies of recognition, classification and concentration prediction of the algae categories were significantly improved. By comparing with that of the chlorophyll a fluorescence excitation spectra method, the recognition accuracy rate in pure samples by discrete three-dimensional fluorescence spectra is improved 1.38%, and the recovery rate and classification accuracy in pure diatom samples 34.1% and 46.8%, respectively; the recognition accuracy rate of mixed samples by discrete-three dimensional fluorescence spectra is enhanced by 26.1%, the recovery rate of mixed samples with Chlorophyta 37.8%, and the classification accuracy of mixed samples with diatoms 54.6%.

Raman and surface enhanced Raman spectroscopy of amino acids and peptide

NASA Astrophysics Data System (ADS)

Yuan, Xiaojuan; Gu, Huaimin; Wu, Jiwei; Kang, Jian; Dong, Xiao

2009-08-01

Surface enhanced Raman scattering (SERS) is potentially tool in the characterization of biomolecules such as amino acids, complicated peptides and proteins, and even tissues or living cells. Amino acids and short peptides contain different functional groups. Therefore, they are suitable for the investigations of the competitive-interactions of these functional groups with colloidal silver surfaces. In this paper, Normal Raman and SERS of amino acids Leucine and Isoleucine and short peptide Leu-Leu were measured on the silver colloidal substrate. Raman shifts that stem from different vibrational mode in the molecular inner structure, and the variations of SERS of the samples were analyzed in this study. The results show that different connection of one methyl to the main chains of the isomer amino acids resulted in different vibration modes in the Normal Raman spectra of Leucine and Isoleucine. In the SERS spectra of the isomer amino acids, all frequency shifts are expressed more differently than those in Normal Raman spectra of solid state. Orientation of this isomer amino acids, as well as specific-competitive interactions of their functional groups with the colloidal silver surface, were speculated by detailed spectral analysis of the obtained SERS spectra. In addition, the dipeptide Leu-Leu, as the corresponding homodipeptide of Leucine, was also measured adsorbed on the colloidal silver surface. The SERS spectrum of Leu-Leu is different from its corresponding amino acid Leucine but both of them are adsorbed on the silver surface through the carboxylate moiety.

Structure and photoluminescence studies of CeO2·CuAlO2 mixed metal oxide fabricated by co-precipitation method.

PubMed

Subhan, Md Abdus; Ahmed, Tanzir; Awal, M R; Kim, B Moon

2015-01-25

A novel mixed metal oxide, CeO2·CuAlO2 was fabricated by co-precipitation method in aqueous medium. CeO2·CuAlO2 was characterized by XRD, SEM, EDS, TEM, FTIR and PL spectra. The optical properties of the nanoparticles were studied by photoluminescence (PL) spectra. PL spectra at different excitations were recorded. The composite showed emission in UV, visible and NIR region depending on the excitation wavelength. The special spectral feature observed for this composite is that it showed six emission bands at 364, 409, 434, 448, 465 and 481 nm when excited at 298 nm. The green and red emissions observed at 512 and 669 nm are originated from cubic CeO2 phase when excited at 450 nm. The PL spectra were found to be dependent on excitation wavelength violating Kasha's rule. The X-ray diffraction reveals a cubic CeO2 phase and hexagonal CuAlO2 phase. EDS spectra revealed the presence of cerium (Ce), copper (Cu), aluminum (Al) and oxygen (O) elements. The particle size of the CeO2·CuAlO2 mixed oxide was estimated using Scherrer's formula, which was found to be in the range of 17.2-34.2 nm. The TEM image showed particles are almost uniform size of approximately 15-50 nm with spherical morphology. Copyright © 2014 Elsevier B.V. All rights reserved.

Structure and photoluminescence studies of CeO2·CuAlO2 mixed metal oxide fabricated by co-precipitation method

NASA Astrophysics Data System (ADS)

Subhan, Md Abdus; Ahmed, Tanzir; Awal, M. R.; Kim, B. Moon

2015-01-01

A novel mixed metal oxide, CeO2·CuAlO2 was fabricated by co-precipitation method in aqueous medium. CeO2·CuAlO2 was characterized by XRD, SEM, EDS, TEM, FTIR and PL spectra. The optical properties of the nanoparticles were studied by photoluminescence (PL) spectra. PL spectra at different excitations were recorded. The composite showed emission in UV, visible and NIR region depending on the excitation wavelength. The special spectral feature observed for this composite is that it showed six emission bands at 364, 409, 434, 448, 465 and 481 nm when excited at 298 nm. The green and red emissions observed at 512 and 669 nm are originated from cubic CeO2 phase when excited at 450 nm. The PL spectra were found to be dependent on excitation wavelength violating Kasha's rule. The X-ray diffraction reveals a cubic CeO2 phase and hexagonal CuAlO2 phase. EDS spectra revealed the presence of cerium (Ce), copper (Cu), aluminum (Al) and oxygen (O) elements. The particle size of the CeO2·CuAlO2 mixed oxide was estimated using Scherrer's formula, which was found to be in the range of 17.2-34.2 nm. The TEM image showed particles are almost uniform size of approximately 15-50 nm with spherical morphology.

Monte Carlo simulation of x-ray spectra in diagnostic radiology and mammography using MCNP4C

NASA Astrophysics Data System (ADS)

Ay, M. R.; Shahriari, M.; Sarkar, S.; Adib, M.; Zaidi, H.

2004-11-01

The general purpose Monte Carlo N-particle radiation transport computer code (MCNP4C) was used for the simulation of x-ray spectra in diagnostic radiology and mammography. The electrons were transported until they slow down and stop in the target. Both bremsstrahlung and characteristic x-ray production were considered in this work. We focus on the simulation of various target/filter combinations to investigate the effect of tube voltage, target material and filter thickness on x-ray spectra in the diagnostic radiology and mammography energy ranges. The simulated x-ray spectra were compared with experimental measurements and spectra calculated by IPEM report number 78. In addition, the anode heel effect and off-axis x-ray spectra were assessed for different anode angles and target materials and the results were compared with EGS4-based Monte Carlo simulations and measured data. Quantitative evaluation of the differences between our Monte Carlo simulated and comparison spectra was performed using student's t-test statistical analysis. Generally, there is a good agreement between the simulated x-ray and comparison spectra, although there are systematic differences between the simulated and reference spectra especially in the K-characteristic x-rays intensity. Nevertheless, no statistically significant differences have been observed between IPEM spectra and the simulated spectra. It has been shown that the difference between MCNP simulated spectra and IPEM spectra in the low energy range is the result of the overestimation of characteristic photons following the normalization procedure. The transmission curves produced by MCNP4C have good agreement with the IPEM report especially for tube voltages of 50 kV and 80 kV. The systematic discrepancy for higher tube voltages is the result of systematic differences between the corresponding spectra.

Comparative study between recent methods manipulating ratio spectra and classical methods based on two-wavelength selection for the determination of binary mixture of antazoline hydrochloride and tetryzoline hydrochloride

NASA Astrophysics Data System (ADS)

Abdel-Halim, Lamia M.; Abd-El Rahman, Mohamed K.; Ramadan, Nesrin K.; EL Sanabary, Hoda F. A.; Salem, Maissa Y.

2016-04-01

A comparative study was developed between two classical spectrophotometric methods (dual wavelength method and Vierordt's method) and two recent methods manipulating ratio spectra (ratio difference method and first derivative of ratio spectra method) for simultaneous determination of Antazoline hydrochloride (AN) and Tetryzoline hydrochloride (TZ) in their combined pharmaceutical formulation and in the presence of benzalkonium chloride as a preservative without preliminary separation. The dual wavelength method depends on choosing two wavelengths for each drug in a way so that the difference in absorbance at those two wavelengths is zero for the other drug. While Vierordt's method, is based upon measuring the absorbance and the absorptivity values of the two drugs at their λmax (248.0 and 219.0 nm for AN and TZ, respectively), followed by substitution in the corresponding Vierordt's equation. Recent methods manipulating ratio spectra depend on either measuring the difference in amplitudes of ratio spectra between 255.5 and 269.5 nm for AN and 220.0 and 273.0 nm for TZ in case of ratio difference method or computing first derivative of the ratio spectra for each drug then measuring the peak amplitude at 250.0 nm for AN and at 224.0 nm for TZ in case of first derivative of ratio spectrophotometry. The specificity of the developed methods was investigated by analyzing different laboratory prepared mixtures of the two drugs. All methods were applied successfully for the determination of the selected drugs in their combined dosage form proving that the classical spectrophotometric methods can still be used successfully in analysis of binary mixture using minimal data manipulation rather than recent methods which require relatively more steps. Furthermore, validation of the proposed methods was performed according to ICH guidelines; accuracy, precision and repeatability are found to be within the acceptable limits. Statistical studies showed that the methods can be competitively applied in quality control laboratories.

Rebonding of Se to As and Ge in Ge33As12Se55 films upon thermal annealing: Evidence from x-ray photoelectron spectra investigations

NASA Astrophysics Data System (ADS)

Wang, R. P.; Choi, D. Y.; Rode, A. V.; Madden, S. J.; Luther-Davies, B.

2007-06-01

We have measured and analyzed x-ray photoelectron spectra (XPS) of as-grown and annealed Ge33As12Se55 films compared with bulk material. We found that the as-grown film contains a large number of separated Se clusters which can coalesce with As and Ge after annealing at high temperatures. In addition, both the Ge and As 3d spectra show the presence of oxides. While the Ge oxidation increases with an increasing annealing temperature, As oxidation is almost unaffected by annealing. The difference could be due to their different electro-negativities. Our results suggest that, while thermal annealing is effective to move the film toward the bond structure of bulk glass, the simultaneous surface oxidation must be suppressed in order to achieve high quality films.

Timing, rates and spectra of human germline mutation.

PubMed

Rahbari, Raheleh; Wuster, Arthur; Lindsay, Sarah J; Hardwick, Robert J; Alexandrov, Ludmil B; Turki, Saeed Al; Dominiczak, Anna; Morris, Andrew; Porteous, David; Smith, Blair; Stratton, Michael R; Hurles, Matthew E

2016-02-01

Germline mutations are a driving force behind genome evolution and genetic disease. We investigated genome-wide mutation rates and spectra in multi-sibling families. The mutation rate increased with paternal age in all families, but the number of additional mutations per year differed by more than twofold between families. Meta-analysis of 6,570 mutations showed that germline methylation influences mutation rates. In contrast to somatic mutations, we found remarkable consistency in germline mutation spectra between the sexes and at different paternal ages. In parental germ line, 3.8% of mutations were mosaic, resulting in 1.3% of mutations being shared by siblings. The number of these shared mutations varied significantly between families. Our data suggest that the mutation rate per cell division is higher during both early embryogenesis and differentiation of primordial germ cells but is reduced substantially during post-pubertal spermatogenesis. These findings have important consequences for the recurrence risks of disorders caused by de novo mutations.

Numerical simulation of terahertz generation and detection based on ultrafast photoconductive antennas

NASA Astrophysics Data System (ADS)

Chen, Long-chao; Fan, Wen-hui

2011-08-01

The numerical simulation of terahertz generation and detection in the interaction between femtosecond laser pulse and photoconductive material has been reported in this paper. The simulation model based on the Drude-Lorentz theory is used, and takes into account the phenomena that photo-generated electrons and holes are separated by the external bias field, which is screened by the space-charge field simultaneously. According to the numerical calculation, the terahertz time-domain waveforms and their Fourier-transformed spectra are presented under different conditions. The simulation results indicate that terahertz generation and detection properties of photoconductive antennas are largely influenced by three major factors, including photo-carriers' lifetime, laser pulse width and pump laser power. Finally, a simple model has been applied to simulate the detected terahertz pulses by photoconductive antennas with various photo-carriers' lifetimes, and the results show that the detected terahertz spectra are very different from the spectra radiated from the emitter.

A joint method to retrieve directional ocean wave spectra from SAR and wave spectrometer data

NASA Astrophysics Data System (ADS)

Ren, Lin; Yang, Jingsong; Zheng, Gang; Wang, Juan

2016-07-01

This paper proposes a joint method to simultaneously retrieve wave spectra at different scales from spaceborne Synthetic Aperture Radar (SAR) and wave spectrometer data. The method combines the output from the two different sensors to overcome retrieval limitations that occur in some sea states. The wave spectrometer sensitivity coefficient is estimated using an effective significant wave height (SWH), which is an average of SAR-derived and wave spectrometer-derived SWH. This averaging extends the area of the sea surface sampled by the nadir beam of the wave spectrometer to improve the accuracy of the estimated sensitivity coefficient in inhomogeneous sea states. Wave spectra are then retrieved from SAR data using wave spectrometer-derived spectra as first guess spectra to complement the short waves lost in SAR data retrieval. In addition, the problem of 180° ambiguity in retrieved spectra is overcome using SAR imaginary cross spectra. Simulated data were used to validate the joint method. The simulations demonstrated that retrieved wave parameters, including SWH, peak wave length (PWL), and peak wave direction (PWD), agree well with reference parameters. Collocated data from ENVISAT advanced SAR (ASAR), the airborne wave spectrometer STORM, the PHAROS buoy, and the European Centre for Medium-Range Weather Forecasting (ECMWF) were then used to verify the proposed method. Wave parameters retrieved from STORM and two ASAR images were compared to buoy and ECMWF wave data. Most of the retrieved parameters were comparable to reference parameters. The results of this study show that the proposed joint retrieval method could be a valuable complement to traditional methods used to retrieve directional ocean wave spectra, particularly in inhomogeneous sea states.

P and S wave Coda Calibration in Central Asia and South Korea

NASA Astrophysics Data System (ADS)

Kim, D.; Mayeda, K.; Gok, R.; Barno, J.; Roman-Nieves, J. I.

2017-12-01

Empirically derived coda source spectra provide unbiased, absolute moment magnitude (Mw) estimates for events that are normally too small for accurate long-period waveform modeling. In this study, we obtain coda-derived source spectra using data from Central Asia (Kyrgyzstan networks - KN and KR, and Tajikistan - TJ) and South Korea (Korea Meteorological Administration, KMA). We used a recently developed coda calibration module of Seismic WaveForm Tool (SWFT). Seismic activities during this recording period include the recent Gyeongju earthquake of Mw=5.3 and its aftershocks, two nuclear explosions from 2009 and 2013 in North Korea, and a small number of construction and mining-related explosions. For calibration, we calculated synthetic coda envelopes for both P and S waves based on a simple analytic expression that fits the observed narrowband filtered envelopes using the method outlined in Mayeda et al. (2003). To provide an absolute scale of the resulting source spectra, path and site corrections are applied using independent spectral constraints (e.g., Mw and stress drop) from three Kyrgyzstan events and the largest events of the Gyeongju sequence in Central Asia and South Korea, respectively. In spite of major tectonic differences, stable source spectra were obtained in both regions. We validated the resulting spectra by comparing the ratio of raw envelopes and source spectra from calibrated envelopes. Spectral shapes of earthquakes and explosions show different patterns in both regions. We also find (1) the source spectra derived from S-coda is more robust than that from the P-coda at low frequencies; (2) unlike earthquake events, the source spectra of explosions have a large disagreement between P and S waves; and (3) similarity is observed between 2016 Gyeongju and 2011 Virginia earthquake sequence in the eastern U.S.

Open Path and Solar Sourced Atmospheric Spectra are Analyzed Yielding Concentration Profiles and Temporal Variation Results

NASA Astrophysics Data System (ADS)

Hager, John; Steill, Jeff; Compton, Robert

2004-11-01

A high-resolution FTIR Bomem DA8 spectrometer has been installed at the University of Tennessee and has been successfully coupled with a suntracker and open path optics. Solar absorption spectra were recorded on 75 days in the last 18 months over a large spectral range. The high-resolution spectra provide information on the vertical concentration profiles of trace gases in the atmosphere. The HITRAN data base was used along with SFIT2 in order to retrieve concentration profiles of different trace gases. Many atmospheric constituents are open to this analysis. Tropospheric Ozone in the Knoxville area is rated as the worst in the nation by the American Lung Association. Sunlight, pollutants and hot weather cause ground-level ozone to form in harmful concentrations in the air. Seasonal and daily trends of ozone show correlation with other sources such as the EPA, and recent efforts to correlate solar spectra with open-path spectra will be discussed.

Visible and near-infrared (0.4-2.5 μm) reflectance spectra of playa evaporite minerals

USGS Publications Warehouse

Crowley, James K.

1991-01-01

Visible and near-infrared (VNIR; 0.4–2.4 μm) reflectance spectra were recorded for 35 saline minerals that represent the wide range of mineral and brine chemical compositions found in playa evaporite settings. The spectra show that many of the saline minerals exhibit diagnostic near-infrared absorption bands, chiefly attributable to vibrations of hydrogen-bonded structural water molecules. VNIR reflectance spectra can be used to detect minor hydrate phases present in mixtures dominated by anhydrous halite or thenardite, and therefore will be useful in combination with X ray diffraction data for characterizing natural saline mineral assemblages. In addition, VNIR reflectance spectra are sensitive to differences in sample hydration state and should facilitate in situ studies of minerals that occur as fragile, transitory dehydration products in natural salt crusts. The use of spectral reflectance measurements in playa studies should aid in mapping evaporite mineral distributions and may provide insight into the geochemical and hydrological controls on playa mineral and brine development.

A pH dependent Raman and surface enhanced Raman spectroscopic studies of citrazinic acid aided by theoretical calculations

NASA Astrophysics Data System (ADS)

Sarkar, Sougata; Chowdhury, Joydeep; Dutta, Soumen; Pal, Tarasankar

2016-12-01

A pH dependent normal Raman scattering (NRS) and surface enhanced Raman scattering (SERS) spectral patterns of citrazinic acid (CZA), a biologically important molecule, have been investigated. The acid, with different pKa values ( 4 and 11) for the two different functional groups (-COOH and -OH groups), shows interesting range of color changes (yellow at pH 14 and brown at pH 2) with the variation in solution pH. Thus, depending upon the pH of the medium, CZA molecule can exist in various protonated and/or deprotonated forms. Here we have prescribed the existence different possible forms of CZA at different pH (Forms ;C;, ;H; and ;Dprot; at pH 14 and Forms ;A;, ;D;, and ;P; at pH 2 respectively). The NRS spectra of these solutions and their respective SERS spectra over gold nanoparticles were recorded. The spectra clearly differ in their spectral profiles. For example the SERS spectra recorded with the CZA solution at pH 2 shows blue shift for different bands compared to its NRS window e.g. 406 to 450 cm- 1, 616 to 632 cm- 1, 1332 to 1343 cm- 1 etc. Again, the most enhanced peak at 1548 cm- 1 in NRS while in the SERS window this appears at 1580 cm- 1. Similar observation was also made for CZA at pH 14. For example, the 423 cm- 1 band in the NRS profile experience a blue shift and appears at 447 cm- 1 in the SERS spectrum as well as other bands at 850, 1067 and 1214 cm- 1 in the SERS window are markedly enhanced. It is also worth noting that the SERS spectra at the different pH also differ from each other. These spectral differences indicate the existence of various adsorptive forms of the CZA molecule depending upon the pH of the solution. Therefore based on the experimental findings we propose different possible molecular forms of CZA at different pH (acidic and alkaline) conditions. For example forms 'A', 'D' and 'P' existing in acidic pH (pH 2) and three other deprotonated forms 'C', 'H' and 'Dprot' in alkaline pH (pH 14). The DFT calculations for these prescribed model systems were also carried out to have a plausible understanding of their equilibrium geometries and the vibrational wavenumbers. An idea about the molecular orientation of the adsorbate over nanocolloidal gold substrate is also documented.

A pH dependent Raman and surface enhanced Raman spectroscopic studies of citrazinic acid aided by theoretical calculations.

PubMed

Sarkar, Sougata; Chowdhury, Joydeep; Dutta, Soumen; Pal, Tarasankar

2016-12-05

A pH dependent normal Raman scattering (NRS) and surface enhanced Raman scattering (SERS) spectral patterns of citrazinic acid (CZA), a biologically important molecule, have been investigated. The acid, with different pKa values (~4 and ~11) for the two different functional groups (-COOH and -OH groups), shows interesting range of color changes (yellow at pH~14 and brown at pH~2) with the variation in solution pH. Thus, depending upon the pH of the medium, CZA molecule can exist in various protonated and/or deprotonated forms. Here we have prescribed the existence different possible forms of CZA at different pH (Forms "C", "H" and "Dprot" at pH~14 and Forms "A", "D", and "P" at pH~2 respectively). The NRS spectra of these solutions and their respective SERS spectra over gold nanoparticles were recorded. The spectra clearly differ in their spectral profiles. For example the SERS spectra recorded with the CZA solution at pH~2 shows blue shift for different bands compared to its NRS window e.g. 406 to 450cm(-1), 616 to 632cm(-1), 1332 to 1343cm(-1) etc. Again, the most enhanced peak at ~1548cm(-1) in NRS while in the SERS window this appears at ~1580cm(-1). Similar observation was also made for CZA at pH~14. For example, the 423cm(-1) band in the NRS profile experience a blue shift and appears at ~447cm(-1) in the SERS spectrum as well as other bands at ~850, ~1067 and ~1214cm(-1) in the SERS window are markedly enhanced. It is also worth noting that the SERS spectra at the different pH also differ from each other. These spectral differences indicate the existence of various adsorptive forms of the CZA molecule depending upon the pH of the solution. Therefore based on the experimental findings we propose different possible molecular forms of CZA at different pH (acidic and alkaline) conditions. For example forms 'A', 'D' and 'P' existing in acidic pH (pH~2) and three other deprotonated forms 'C', 'H' and 'Dprot' in alkaline pH (pH~14). The DFT calculations for these prescribed model systems were also carried out to have a plausible understanding of their equilibrium geometries and the vibrational wavenumbers. An idea about the molecular orientation of the adsorbate over nanocolloidal gold substrate is also documented. Copyright © 2016 Elsevier B.V. All rights reserved.

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.

Spatiotemporal correlation structure of the Earth's surface temperature

NASA Astrophysics Data System (ADS)

Fredriksen, Hege-Beate; Rypdal, Kristoffer; Rypdal, Martin

2015-04-01

We investigate the spatiotemporal temperature variability for several gridded instrumental and climate model data sets. The temporal variability is analysed by estimating the power spectral density and studying the differences between local and global temperatures, land and sea, and among local temperature records at different locations. The spatiotemporal correlation structure is analysed through cross-spectra that allow us to compute frequency-dependent spatial autocorrelation functions (ACFs). Our results are then compared to theoretical spectra and frequency-dependent spatial ACFs derived from a fractional stochastic-diffusive energy balance model (FEBM). From the FEBM we expect both local and global temperatures to have a long-range persistent temporal behaviour, and the spectral exponent (β) is expected to increase by a factor of two when going from local to global scales. Our comparison of the average local spectrum and the global spectrum shows good agreement with this model, although the FEBM has so far only been studied for a pure land planet and a pure ocean planet, respectively, with no seasonal forcing. Hence it cannot capture the substantial variability among the local spectra, in particular between the spectra for land and sea, and for equatorial and non-equatorial temperatures. Both models and observation data show that land temperatures in general have a low persistence, while sea surface temperatures show a higher, and also more variable degree of persistence. Near the equator the spectra deviate from the power-law shape expected from the FEBM. Instead we observe large variability at time scales of a few years due to ENSO, and a flat spectrum at longer time scales, making the spectrum more reminiscent of that of a red noise process. From the frequency-dependent spatial ACFs we observe that the spatial correlation length increases with increasing time scale, which is also consistent with the FEBM. One consequence of this is that longer-lasting structures must also be wider in space. The spatial correlation length is also observed to be longer for land than for sea. The climate model simulations studied are mainly CMIP5 control runs of length 500-1000 yr. On time scales up to several centuries we do not observe that the difference between the local and global spectral exponents vanish. This also follows from the FEBM and shows that the dynamics is spatiotemporal (not just temporal) even on these time scales.

Far Ultraviolet Spectroscopy of Saturn's Icy Moon Rhea

NASA Astrophysics Data System (ADS)

Elowitz, Mark; Hendrix, Amanda; Mason, Nigel J.; Sivaraman, Bhalamurugan

2018-01-01

We present an analysis of spatially resolved, far-UV reflectance spectra of Saturn’s icy satellite Rhea, collected by the Cassini Ultraviolet Imaging Spectrograph (UVIS). In recent years ultraviolet spectroscopy has become an important tool for analysing the icy satellites of the outer solar system (1Hendrix & Hansen, 2008). Far-UV spectroscopy provides unique information about the molecular structure and electronic transitions of chemical species. Many molecules that are suspected to be present in the icy surfaces of moons in the outer solar system have broad absorption features due to electronic transitions that occur in the far-UV portion of the spectrum. The studies show that Rhea, like the other icy satellites of the Saturnian system are dominated by water-ice as evident by the 165-nm absorption edge, with minor UV absorbing contaminants. Far-UV spectra of several Saturnian icy satellites, including Rhea and Dione, show an unexplained weak absorption feature centered near 184 nm. To carry out the geochemical survey of Rhea’s surface, the UVIS observations are compared with vacuum-UV spectra of thin-ice samples measured in laboratory experiments. Thin film laboratory spectra of water-ice and other molecular compounds in the solid phase were collected at near-vacuum conditions and temperatures identical to those at the surface of Rhea. Comparison between the observed far-UV spectra of Rhea’s surface ice and modelled spectra based on laboratory absorption measurements of different non-water-ice compounds show that two possible chemical compounds could explain the 184-nm absorption feature. The two molecular compounds include simple chlorine molecules and hydrazine monohydrate. Attempts to explain the source(s) of these compounds on Rhea and the scientific implications of their possible discovery will be summarized.[1] Hendrix, A. R. & Hansen, C. J. (2008). Icarus, 193, pp. 323-333.

Trajectory analysis of low-energy and hyperthermal ions scattered from Cu(110)

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

McEachern, R.L.; Goodstein, D.M.; Cooper, B.H.

1989-05-15

Trajectories of Na{sup +} ions scattered from the Cu(110) surface in the <1 1bar 0> and <001> azimuths were studied for a range of incident energies from 56 eV to 4 keV. The goal is to explain the trends observed in the energy spectra and determine what types of trajectories contribute to these spectra. Using the computer program SAFARI, simulations were performed with trajectory analyses for 100-, 200-, and 400-eV scattering. We show results from the 100-eV simulations in both azimuths and compare them with the experimental data. The simulated energy spectra are in excellent agreement with the data. Ionmore » trajectories and impact parameter plots from the simulations are used to determine the relative importance of different types of ion-surface-atom collisions. The simulations have shown that the striking differences observed in comparing the <1 1bar 0> and <001> spectra are mostly due to ions which scatter from second-layer atoms. This system exhibits strong focusing onto the second-layer atoms by the first-layer rows, and the focusing is very sensitive to the spacing between the rows. At the lower beam energies, scattering from the second layer dominates the measured spectra.« less

Trajectory analysis of low-energy and hyperthermal ions scattered from Cu(110)

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

McEachern, R. L.; Goodstein, D. M.; Cooper, B. H.

1989-05-15

We have investigated the trajectories of Na/sup +/ ions scattered from the Cu(110) surface in the <1/bar 1/0> and <001> azimuths for a range of incident energies from 56 eV to 4 keV. Our goal is to explain the trends observed in the energy spectra and determine what types of trajectories contribute to these spectra. Using the computer program SAFARI, we have performed simulations with trajectory analyses for 100-, 200-, and 400-eV scattering. We show results from the 100-eV simulations in both azimuths and compare them with the experimental data. The simulated energy spectra are in excellent agreement with themore » data. Ion trajectories and impact parameter plots from the simulations are used to determine the relative importance of different types of ion--surface-atom collisions. The simulations have shown that the striking differences observed in comparing the <1/bar 1/0> and <001> spectra are mostly due to ions which scatter from second-layer atoms. This system exhibits strong focusing onto the second-layer atoms by the first-layer rows, and the focusing is very sensitive to the spacing between the rows. At the lower beam energies, scattering from the second layer dominates the measured spectra.« less

A fluorescence spectroscopy study of traditional Chinese medicine Angelica

NASA Astrophysics Data System (ADS)

Zhao, Hongyan; Song, Feng; Liu, Shujing; Chen, Guiyang; Wei, Chen; Liu, Yanling; Liu, Jiadong

2013-10-01

By measuring the fluorescence spectra of Chinese medicine (CM) Angelica water solutions with different concentrations from 0.025 to 2.5 mg/mL, results showed that the fluorescence intensity was proportional to the concentration. Through fluorescence spectra of Angelica solution under different pH values, results indicated coumarin compounds were the active ingredients of Angelica. We also observed fluorescence quenching of the Angelica solution in the presence of spherical silver nanoparticles with radius of 12 nm. Keeping a certain value for the volume of the silver nanoparticles, the fluorescence intensity at 402 nm was linearly proportional to the Angelica in the range of 1-3 mg/mL.

Spectroscopic signatures of AA' and AB stacking of chemical vapor deposited bilayer MoS 2

DOE PAGES

Xia, Ming; Li, Bo; Yin, Kuibo; ...

2015-11-04

We discuss prominent resonance Raman and photoluminescence spectroscopic differences between AA'and AB stacked bilayer molybdenum disulfide (MoS 2) grown by chemical vapor deposition are reported. Bilayer MoS 2 islands consisting of the two stacking orders were obtained under identical growth conditions. Also, resonance Raman and photoluminescence spectra of AA' and AB stacked bilayer MoS 2 were obtained on Au nanopyramid surfaces under strong plasmon resonance. Both resonance Raman and photoluminescence spectra show distinct features indicating clear differences in interlayer interaction between these two phases. The implication of these findings on device applications based on spin and valley degrees of freedom.

Threshold-free high-power methods for the ontological analysis of genome-wide gene-expression studies

PubMed Central

Nilsson, Björn; Håkansson, Petra; Johansson, Mikael; Nelander, Sven; Fioretos, Thoas

2007-01-01

Ontological analysis facilitates the interpretation of microarray data. Here we describe new ontological analysis methods which, unlike existing approaches, are threshold-free and statistically powerful. We perform extensive evaluations and introduce a new concept, detection spectra, to characterize methods. We show that different ontological analysis methods exhibit distinct detection spectra, and that it is critical to account for this diversity. Our results argue strongly against the continued use of existing methods, and provide directions towards an enhanced approach. PMID:17488501

Measurements of Ground-Level Muons at Two Geomagnetic Locations

NASA Astrophysics Data System (ADS)

Kremer, J.; Boezio, M.; Ambriola, M. L.; Barbiellini, G.; Bartalucci, S.; Bellotti, R.; Bergström, D.; Bravar, U.; Cafagna, F.; Carlson, P.; Casolino, M.; Castellano, M.; Ciacio, F.; Circella, M.; de Marzo, C.; de Pascale, M. P.; Francke, T.; Finetti, N.; Golden, R. L.; Grimani, C.; Hof, M.; Menn, W.; Mitchell, J. W.; Morselli, A.; Ormes, J. F.; Papini, P.; Piccardi, S.; Picozza, P.; Ricci, M.; Schiavon, P.; Simon, M.; Sparvoli, R.; Spillantini, P.; Stephens, S. A.; Stochaj, S. J.; Streitmatter, R. E.; Suffert, M.; Vacchi, A.; Weber, N.; Zampa, N.

1999-11-01

We report new measurements of the muon spectra and the muon charge ratio at ground level in the momentum range from 200 MeV/c to 120 GeV/c for two different geomagnetic locations. Above 0.9 GeV/c the absolute spectra measured in the two locations are in good agreement and are about 10% to 15% lower than previous experimental results. At lower momenta the data show latitude dependent geomagnetic effects. These observations are important for the understanding of the observed neutrino anomaly.

Identification of microorganisms using superconducting tunnel junctions and time-of-flight mass spectrometry

NASA Astrophysics Data System (ADS)

Ullom, J. N.; Frank, M.; Horn, J. M.; Labov, S. E.; Langry, K.; Benner, W. H.

2000-04-01

We present time-of-flight measurements of biological material ejected from bacterial spores following laser irradiation. Ion impacts are registered on a microchannel plate detector and on a Superconducting Tunnel Junction (STJ) detector. We compare mass spectra obtained with the two detectors. The STJ has better sensitivity to massive ions and also measures the energy of each ion. We show evidence that spores of different bacillus species produce distinctive mass spectra and associate the observed mass peaks with coat proteins.

Optical detection of (pre-)malignant lesions of the oral mucosa: autofluorescence characteristics of healthy mucosa

NASA Astrophysics Data System (ADS)

de Veld, Diana C. G.; Witjes, Max; Roodenburg, Jan L.; Star, Willem M.; Sterenborg, Hericus J. C. M.

2001-10-01

Previous clinical results demonstrate the potential of in vivo autofluorescence spectroscopy for early detection of (pre-)malignant lesions of the oral mucosa. For reliable diagnosis, it is necessary to study autofluorescence spectra of healthy mucosa first. We measured excitation-emission maps in healthy subjects and subjects with a history of cancer in the head -neck region. Our results show that different anatomical locations produce distinct autofluorescence spectra. Influences of, among others, smoking and drinking habits require further investigation.

Ion kinetic scale in the solar wind observed.

PubMed

Śafránková, Jana; Němeček, Zdeněk; Přech, Lubomír; Zastenker, Georgy N

2013-01-11

This Letter shows the first results from the solar wind monitor onboard the Spektr-R spacecraft which measures plasma moments with a time resolution of 31 ms. This high-time resolution allows us to make direct observations of solar wind turbulence below ion kinetic length scales. We present examples of the frequency spectra of the density, velocity, and thermal velocity. Our study reveals that although these parameters exhibit the same behavior at the magnetohydrodynamic scale, their spectra are remarkably different at the kinetic scale.

Tunneling current noise spectra of biased impurity with a phonon mode

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

Maslova, N. S.; Arseev, P. I.; Mantsevich, V. N., E-mail: vmantsev@gmail.com

We report the results of theoretical investigations of the tunneling current noise spectra through a single-level impurity both in the presence and in the absence of electron–phonon interaction based on the nonequilibrium Green’s functions formalism. We show that due to the quantum nature of tunneling, the Fano factor is dramatically different from the Poisson limit both in the presence and in the absence of inelastic processes. The results are demonstrated to be sensitive to the tunneling contact parameters.

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

NASA Technical Reports Server (NTRS)

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

1981-01-01

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

UniNovo: a universal tool for de novo peptide sequencing.

PubMed

Jeong, Kyowon; Kim, Sangtae; Pevzner, Pavel A

2013-08-15

Mass spectrometry (MS) instruments and experimental protocols are rapidly advancing, but de novo peptide sequencing algorithms to analyze tandem mass (MS/MS) spectra are lagging behind. Although existing de novo sequencing tools perform well on certain types of spectra [e.g. Collision Induced Dissociation (CID) spectra of tryptic peptides], their performance often deteriorates on other types of spectra, such as Electron Transfer Dissociation (ETD), Higher-energy Collisional Dissociation (HCD) spectra or spectra of non-tryptic digests. Thus, rather than developing a new algorithm for each type of spectra, we develop a universal de novo sequencing algorithm called UniNovo that works well for all types of spectra or even for spectral pairs (e.g. CID/ETD spectral pairs). UniNovo uses an improved scoring function that captures the dependences between different ion types, where such dependencies are learned automatically using a modified offset frequency function. The performance of UniNovo is compared with PepNovo+, PEAKS and pNovo using various types of spectra. The results show that the performance of UniNovo is superior to other tools for ETD spectra and superior or comparable with others for CID and HCD spectra. UniNovo also estimates the probability that each reported reconstruction is correct, using simple statistics that are readily obtained from a small training dataset. We demonstrate that the estimation is accurate for all tested types of spectra (including CID, HCD, ETD, CID/ETD and HCD/ETD spectra of trypsin, LysC or AspN digested peptides). UniNovo is implemented in JAVA and tested on Windows, Ubuntu and OS X machines. UniNovo is available at http://proteomics.ucsd.edu/Software/UniNovo.html along with the manual.

The Evolution of Disks and Winds in Dwarf Nova Outbursts - FUSE

NASA Technical Reports Server (NTRS)

Long, Knox

2002-01-01

This project was a project to study the FUV spectra of two proto-typical dwarf novae, U Gem and SS Cygni, through an outburst cycle. The luminosity of the boundary layer in the two systems, as evidenced by earlier EUVE observations, is different in the two systems. Our intensive study of the two systems was intended to (1) probe the ionization and kinematic structure of the wind as a function of system brightness, (2) isolate the contributions of the disk to the FUV spectra, and (3) examine physical conditions and abundances of material just being accreted onto the disk from the secondary. The U Gem and SS Cyg observations took place in March and October 2000, respectively. The data obtained with FUSE was of excellent quality. Analysis of the both observations is now essentially complete, although some modeling of the SS Cyg spectra is ongoing, as we complete an ApJ manuscript on this object. Our main results for U Gem are as follows: The plateau spectra have continuum shapes and fluxes that are approximated by steady state accretion disk model spectra with an accretion rate 7x10(exp 9) Msolar/yr. The spectra also show numerous absorption lines of H I, He II, and 2-5 times ionized transitions of C, N, O, P, S, and Si. There are no emission features in the spectra, with the possible exception of a weak feature on the red wing of the 0 VI doublet. The absorption lines are narrow (FWHM approx. 50 km/s), too narrow to arise from the disk photosphere, and at low velocities (less than or equal to 700 km/s). The S VI and O VI doublets are optically thick. The absorption lines in the plateau spectra show orbital variability: in spectra obtained at orbital phases between 0.53 and 0.79, low-ionization absorption lines appear and the central depths of the preexisting lines increase. The increase in line absorption occurs at the same orbital phases as previously observed EUV and X-ray light-curve dips. If the absorbing material is in (near-) Keplerian rotation around the disk, it must be located at large disk radii. The final observation occurred when U Gem was about 2 mag from optical quiescence. The spectra are dominated by emission from an approx. 43,000 K, metal-enriched white dwarf (WD). The inferred radius of the WD is 4.95x10(exp 8) cm, close to that observed in quiescence. Allowing for a hot heated region on the surface of the WD improves the fit to the spectrum at short (less than 960 A) wavelengths. Our main results for SS Cyg are as follows: The first two of four observations of SS Cyg show disk dominated spectra with accretion rates of order 10(exp -8) Msolar/yr. Except for narrow interstellar features (atomic and molecular H), the lines are all broad consistent with a disk or wind origin. The O VI line in the spectra is mostly of wind origin as detailed modeling with our Monte Carlo code (developed in part using funds from this project) show. The continua from spectra in observations 3 and 4, observed during the decline phase, are not well fit with steady-state disks, and show considerable resemblance to quiescent spectra obtained with HUT. The most probable interpretation for the emission features seen in the spectrum in the last two observations is that they arise from a photo-illuminated choronosphere above the disk, rather than a wind.

Non-equilibrium effects in atmospheric characteristic oscillations due to radiation balance

NASA Astrophysics Data System (ADS)

Nurgaliyeva, K. E.; Somsikov, V. M.

2008-12-01

Nowadays researches on global change of climate are faces the challenge of insufficient development of open system theory. In this connection the problem of energy and entropy exchange process between solar radiation and atmospheric gas influence on atmospheric dynamics in the frames of non-equilibrium thermodynamics was studied in this work. For this purpose the equations of flow [fluid] dynamics for interacting medium - gas and radiation - with taking into account the entropy production in atmosphere and its exchanging between gas and radiation were used in this work. Dispersion relation numerical analysis of atmospheric gravity waves (AGWs) in non-equilibrium atmosphere was carried out. It has been established that the spectra in the daytime hours shifts on high-frequency region in comparison with nighttime spectra. This difference can reach several percent in certain atmospheric regions. For the spectrum of the equilibrium model of the atmosphere the difference between the daytime and nighttime spectra makes up several fractions of percent. A comparison of the theoretical calculations of AGWs spectrum with observations confirmed the availability of non-equilibrium effects in the AGWs spectral composition. In particular, that concerns of Antarctic data results gave the difference is about 4 percent, Almaty data results ranges between 1.3 - 6 per cent in depends of season. Investigation of wave disturbances on sunset and sunrise periods of time shows that there is a tendency for low frequency region at evening-time spectra and high frequency region at morning- time spectra.

Inference of Surface Parameters from Near-Infrared Spectra of Crystalline H2O Ice with Neural Learning

NASA Astrophysics Data System (ADS)

Zhang, Lili; Merényi, Erzsébet; Grundy, William M.; Young, Eliot F.

2010-07-01

The near-infrared spectra of icy volatiles collected from planetary surfaces can be used to infer surface parameters, which in turn may depend on the recent geologic history. The high dimensionality and complexity of the spectral data, the subtle differences between the spectra, and the highly nonlinear interplay between surface parameters make it often difficult to accurately derive these surface parameters. We use a neural machine, with a Self-Organizing Map (SOM) as its hidden layer, to infer the latent physical parameters, temperature and grain size from near-infrared spectra of crystalline H2O ice. The output layer of the SOM-hybrid machine is customarily trained with only the output from the SOM winner. We show that this scheme prevents simultaneous achievement of high prediction accuracies for both parameters. We propose an innovative neural architecture we call Conjoined Twins that allows multiple (k) SOM winners to participate in the training of the output layer and in which the customization of k can be limited automatically to a small range. With this novel machine we achieve scientifically useful accuracies, 83.0 ± 2.7% and 100.0 ± 0.0%, for temperature and grain size, respectively, from simulated noiseless spectra. We also show that the performance of the neural model is robust under various noisy conditions. A primary application of this prediction capability is planned for spectra returned from the Pluto-Charon system by New Horizons.

Oil-in-water monitoring using membrane inlet mass spectrometry.

PubMed

Brkić, Boris; France, Neil; Taylor, Stephen

2011-08-15

A membrane inlet mass spectrometry (MIMS) system has been used for detection and analysis of two types of North Sea crude oil. The system was installed on-field on the Flotta Oil Terminal (Orkney, UK). It consisted of a quadrupole mass spectrometer (QMS) connected to the capillary probe with a silicone-based membrane. The produced mass spectra and calibration plots from the MIMS instrument showed the capability to measure levels of individual hydrocarbons within crude oil in seawater. The generated mass spectra from the field tests also showed the ability to distinguish between different types of oil and to determine concentrations of toxic hydrocarbons in oil (e.g., benzene, toluene, and xylene (BTX)). The performance of the instrument at different temperatures of seawater and oil droplet sizes was also investigated. The results showed that the QMS-based MIMS system has a potential to complement existing oil-in-water (OiW) monitors by being able to detect different oil types and specific hydrocarbon concentrations with high accuracy, which are currently not supported in commercially available OiW monitors.

Classification of different kinds of pesticide residues on lettuce based on fluorescence spectra and WT-BCC-SVM algorithm

NASA Astrophysics Data System (ADS)

Zhou, Xin; Jun, Sun; Zhang, Bing; Jun, Wu

2017-07-01

In order to improve the reliability of the spectrum feature extracted by wavelet transform, a method combining wavelet transform (WT) with bacterial colony chemotaxis algorithm and support vector machine (BCC-SVM) algorithm (WT-BCC-SVM) was proposed in this paper. Besides, we aimed to identify different kinds of pesticide residues on lettuce leaves in a novel and rapid non-destructive way by using fluorescence spectra technology. The fluorescence spectral data of 150 lettuce leaf samples of five different kinds of pesticide residues on the surface of lettuce were obtained using Cary Eclipse fluorescence spectrometer. Standard normalized variable detrending (SNV detrending), Savitzky-Golay coupled with Standard normalized variable detrending (SG-SNV detrending) were used to preprocess the raw spectra, respectively. Bacterial colony chemotaxis combined with support vector machine (BCC-SVM) and support vector machine (SVM) classification models were established based on full spectra (FS) and wavelet transform characteristics (WTC), respectively. Moreover, WTC were selected by WT. The results showed that the accuracy of training set, calibration set and the prediction set of the best optimal classification model (SG-SNV detrending-WT-BCC-SVM) were 100%, 98% and 93.33%, respectively. In addition, the results indicated that it was feasible to use WT-BCC-SVM to establish diagnostic model of different kinds of pesticide residues on lettuce leaves.

Solvatochromic Effects on the Absorption Spectrum of 2-Thiocytosine

PubMed Central

2017-01-01

The solvatochromic effects of six different solvents on the UV absorption spectrum of 2-thiocytosine have been studied by a combination of experimental and theoretical techniques. The steady-state absorption spectra show significant shifts of the absorption bands, where in more polar solvents the first absorption maximum shifts to higher transition energies and the second maximum to lower energies. The observed solvatochromic shifts have been rationalized using three popular solvatochromic scales and with high-level multireference quantum chemistry calculations including implicit and explicit solvent effects. It has been found that the dipole moments of the excited states account for some general shifts in the excitation energies, whereas the explicit solvent interactions explain the differences in the spectra recorded in the different solvents. PMID:28452483

Studies of velocity fluctuations in the lower atmosphere using the MU radar. I - Azimuthal anisotropy. II - Momentum fluxes and energy densities

NASA Technical Reports Server (NTRS)

Vanzandt, T. E.; Smith, S. A.; Tsuda, T.; Sato, T.; Fritts, D. C.

1990-01-01

Results are presented from a six-day campaign to observe velocity fluctuations in the lower atmosphere using the MU radar (Fukao et al., 1985) in Shigaraki, Japan in March, 1986. Consideration is given to the azimuthal anisotropy, the frequency spectra, the vertical profiles of energy density, and the momentum flux of the motion field. It is found that all of the observed azimuthal variations are probably caused by a gravity wave field whose parameters vary with time. The results show significant differences between the mean zonal and meridional frequency spectra and different profiles of mean energy density with height for different frequency bands and for zonal and meridional components.

Raman investigation of molybdenum disulfide with different polytypes

NASA Astrophysics Data System (ADS)

Lee, Jae-Ung; Kim, Kangwon; Han, Songhee; Ryu, Gyeong Hee; Lee, Zonghoon; Cheong, Hyeonsik

The Raman spectra of molybdenum disulfide (MoS2) with different polytypes are investigated. Although 2H-MoS2 is most common in nature, the 3R phase can exist due to a small difference in the formation energy. However, only a few studies are reported for the 3R phase, and most studies have focused on the 2H phase. We found the 2H, 3R and mixed phases of exfoliated few-layer MoS2 from natural molybdenite crystals. The crystal structures of 2H- and 3R-MoS2 are confirmed by the HR-TEM measurements. By using 3 different excitation energies, we compared the Raman spectra of different polytypes in detail. We show that the Raman spectroscopy can be used to identify not only the number of layers but also the polytypes of MoS2.

In situ analysis of soybeans and nuts by probe electrospray ionization mass spectrometry.

PubMed

Petroselli, Gabriela; Mandal, Mridul K; Chen, Lee C; Hiraoka, Kenzo; Nonami, Hiroshi; Erra-Balsells, Rosa

2015-04-01

The probe electrospray ionization (PESI) is an ESI-based ionization technique that generates electrospray from the tip of a solid metal needle. In the present work, we describe the PESI mass spectra obtained by in situ measurement of soybeans and several nuts (peanuts, walnuts, cashew nuts, macadamia nuts and almonds) using different solid needles as sampling probes. It was found that PESI-MS is a valuable approach for in situ lipid analysis of these seeds. The phospholipid and triacylglycerol PESI spectra of different nuts and soybean were compared by principal component analysis (PCA). PCA shows significant differences among the data of each family of seeds. Methanolic extracts of nuts and soybean were exposed to air and sunlight for several days. PESI mass spectra were recorded before and after the treatment. Along the aging of the oil (rancidification), the formation of oxidated species with variable number of hydroperoxide groups could be observed in the PESI spectra. The relative intensity of oxidated triacylglycerols signals increased with days of exposition. Monitoring sensitivity of PESI-MS was high. This method provides a fast, simple and sensitive technique for the analysis (detection and characterization) of lipids in seed tissue and degree of oxidation of the oil samples. Copyright © 2015 John Wiley & Sons, Ltd.

Comparing Shock geometry from MHD simulation to that from the Q/A-scaling analysis

NASA Astrophysics Data System (ADS)

Li, G.; Zhao, L.; Jin, M.

2017-12-01

In large SEP events, ions can be accelerated at CME-driven shocks to very high energies. Spectra of heavy ions in many large SEP events show features such as roll-overs or spectral breaks. In some events when the spectra are plotted in energy/nucleon they can be shifted relatively to each other so that the spectra align. The amount of shift is charge-to-mass ratio (Q/A) dependent and varies from event to event. In the work of Li et al. (2009), the Q/A dependences of the scaling is related to shock geometry when the CME-driven shock is close to the Sun. For events where multiple in-situ spacecraft observations exist, one may expect that different spacecraft are connected to different portions of the CME-driven shock that have different shock geometries, therefore yielding different Q/A dependence. At the same time, shock geometry can be also obtained from MHD simulations. This means we can compare shock geometry from two completely different approaches: one from MHD simulation and the other from in-situ spectral fitting. In this work, we examine this comparison for selected events.

Discrimination of Chinese Sauce liquor using FT-IR and two-dimensional correlation IR spectroscopy

NASA Astrophysics Data System (ADS)

Sun, Su-Qin; Li, Chang-Wen; Wei, Ji-Ping; Zhou, Qun; Noda, Isao

2006-11-01

We applied the three-step IR macro-fingerprint identification method to obtain the IR characteristic fingerprints of so-called Chinese Sauce liquor (Moutai liquor and Kinsly liquor) and a counterfeit Moutai. These fingerprints can be used for the identification and discrimination of similar liquor products. The comparison of their conventional IR spectra, as the first step of identification, shows that the primary difference in Sauce liquor is the intensity of characteristic peaks at 1592 and 1225 cm -1. The comparison of the second derivative IR spectra, as the second step of identification, shows that the characteristic absorption in 1400-1800 cm -1 is substantially different. The comparison of 2D-IR correlation spectra, as the third and final step of identification, can discriminate the liquors from another direction. Furthermore, the method was successfully applied to the discrimination of a counterfeit Moutai from the genuine Sauce liquor. The success of the three-step IR macro-fingerprint identification to provide a rapid and effective method for the identification of Chinese liquor suggests the potential extension of this technique to the identification and discrimination of other wine and spirits, as well.

Understanding the X-ray spectrum of anomalous X-ray pulsars and soft gamma-ray repeaters

NASA Astrophysics Data System (ADS)

Guo, Yan-Jun; Dai, Shi; Li, Zhao-Sheng; Liu, Yuan; Tong, Hao; Xu, Ren-Xin

2015-04-01

Hard X-rays above 10 keV are detected from several anomalous X-ray pulsars (AXPs) and soft gamma-ray repeaters (SGRs), and different models have been proposed to explain the physical origin within the frame of either a magnetar model or a fallback disk system. Using data from Suzaku and INTEGRAL, we study the soft and hard X-ray spectra of four AXPs/SGRs: 1RXS J170849-400910, 1E 1547.0-5408, SGR 1806-20 and SGR 0501+4516. It is found that the spectra could be well reproduced by the bulk-motion Comptonization (BMC) process as was first suggested by Trümper et al., showing that the accretion scenario could be compatible with X-ray emission from AXPs/SGRs. Simulated results from the Hard X-ray Modulation Telescope using the BMC model show that the spectra would have discrepancies from the power-law, especially the cutoff at ˜200 keV. Thus future observations will allow researchers to distinguish different models of the hard X-ray emission and will help us understand the nature of AXPs/SGRs. Supported by the National Natural Science Foundation of China.

Biosynthetically directed fractional 13C labeling facilitates identification of Phe and Tyr aromatic signals in proteins.

PubMed

Jacob, Jaison; Louis, John M; Nesheiwat, Issa; Torchia, Dennis A

2002-11-01

Analysis of 2D [(13)C,(1)H]-HSQC spectra of biosynthetic fractionally (13)C labeled proteins is a reliable, straightforward means to obtain stereospecific assignments of Val and Leu methyl sites in proteins. Herein we show that the same fractionally labeled protein sample facilitates observation and identification of Phe and Tyr aromatic signals. This is the case, in part, because the fractional (13)C labeling yields aromatic rings in which some of the (13)C-(13)C J-couplings, present in uniformly labeled samples, are absent. Also, the number of homonuclear J-coupling partners differs for the delta-, epsilon- and zeta-carbons. This enabled us to vary their signal intensities in distinctly different ways by appropriately setting the (13)C constant-time period in 2D [(13)C,(1)H]-HSQC spectra. We illustrate the application of this approach to an 18 kDa protein, c-VIAF, a modulator of apoptosis. In addition, we show that cancellation of the aromatic (13)C CSA and (13)C-(1)H dipolar interactions can be fruitfully utilized in the case of the fractionally labeled sample to obtain high resolution (13)C constant-time spectra with good sensitivity.

Investigation of the chemical origin and evidential value of differences in the SERS spectra of blue gel inks.

PubMed

Ho, Yen Cheng; Lee, Wendy W Y; Bell, Steven E J

2016-08-15

Highly swellable polymer films doped with Ag nanoparticle aggregates (poly-SERS films) have been used to record very high signal : noise ratio, reproducible surface-enhanced (resonance) Raman (SER(R)S) spectra of in situ dried ink lines and their constituent dyes using both 633 and 785 nm excitation. These allowed the chemical origins of differences in the SERRS spectra of different inks to be determined. Initial investigation of pure samples of the 10 most common blue dyes showed that the dyes which had very similar chemical structures such as Patent Blue V and Patent Blue VF (which differ only by a single OH group) gave SERRS spectra in which the only indications that the dye structure had been changed were small differences in peak positions or relative intensities of the bands. SERRS studies of 13 gel pen inks were consistent with this observation. In some cases inks from different types of pens could be distinguished even though they were dominated by a single dye such as Victoria Blue B (Zebra Surari) or Victoria Blue BO (Pilot Acroball) because their predominant dye did not appear in other inks. Conversely, identical spectra were also recorded from different types of pens (Pilot G7, Zebra Z-grip) because they all had the same dominant Brilliant Blue G dye. Finally, some of the inks contained mixtures of dyes which could be separated by TLC and removed from the plate before being analysed with the same poly-SERS films. For example, the Pentel EnerGel ink pen was found to give TLC spots corresponding to Erioglaucine and Brilliant Blue G. Overall, this study has shown that the spectral differences between different inks which are based on chemically similar, but nonetheless distinct dyes, are extremely small, so very close matches between SERRS spectra are required for confident identification. Poly-SERS substrates can routinely provide the very stringent reproducibility and sensitivity levels required. This, coupled with the awareness of the reasons underlying the observed differences between similarly coloured inks allows a more confident assessment of the evidential value of inks SERS and should underpin adoption of this approach as a routine method for the forensic examination of inks.

[Study on the genuineness and producing area of Panax notoginseng based on infrared spectroscopy combined with discriminant analysis].

PubMed

Liu, Fei; Wang, Yuan-zhong; Yang, Chun-yan; Jin, Hang

2015-01-01

The genuineness and producing area of Panax notoginseng were studied based on infrared spectroscopy combined with discriminant analysis. The infrared spectra of 136 taproots of P. notoginseng from 13 planting point in 11 counties were collected and the second derivate spectra were calculated by Omnic 8. 0 software. The infrared spectra and their second derivate spectra in the range 1 800 - 700 cm-1 were used to build model by stepwise discriminant analysis, which was in order to distinguish study on the genuineness of P. notoginseng. The model built based on the second derivate spectra showed the better recognition effect for the genuineness of P. notoginseng. The correct rate of returned classification reached to 100%, and the prediction accuracy was 93. 4%. The stability of model was tested by cross validation and the method was performed extrapolation validation. The second derivate spectra combined with the same discriminant analysis method were used to distinguish the producing area of P. notoginseng. The recognition effect of models built based on different range of spectrum and different numbers of samples were compared and found that when the model was built by collecting 8 samples from each planting point as training sample and the spectrum in the range 1 500 - 1 200 cm-1 , the recognition effect was better, with the correct rate of returned classification reached to 99. 0%, and the prediction accuracy was 76. 5%. The results indicated that infrared spectroscopy combined with discriminant analysis showed good recognition effect for the genuineness of P. notoginseng. The method might be a hopeful new method for identification of genuineness of P. notoginseng in practice. The method could recognize the producing area of P. notoginseng to some extent and could be a new thought for identification of the producing area of P. natoginseng.

Effects of inhomogeneity at stagnation in 3D simulations of ICF implosions

NASA Astrophysics Data System (ADS)

Appelbe, Brian

2016-10-01

The stagnation phase of an ICF implosion is characterized by a hotspot and dense fuel layer that are spatially and temporally inhomogeneous. Perturbation growth during the implosion results in significant asymmetry at stagnation while the hotspot size, density and temperature change rapidly, even in non-igniting capsules. Diagnosing these inhomogeneities is necessary to increase yield in ICF experiments. In this work, 3D radiation hydrodynamic simulations of perturbed indirect drive ICF capsules are carried out using the CHIMERA code. During the stagnation phase a suite of novel and computationally efficient simulation tools are used to produce synthetic time-resolved neutron spectra and images. These tools allow a detailed study of the effects of hotspot inhomogeneities on diagnostic signals. Results show that the burn-averaged ion temperature drops rapidly during thermonuclear burn as the hotspot evolves from a localised, shock-heated region to a more massive, non-uniform plasma. Primary DD and DT neutron spectra show that there is significant residual bulk fluid motion at stagnation, complicating the measurement of ion temperature. Different perturbation modes cause different levels of anisotropic spectra shifts and broadening. However, in all cases the discrepancies between the DD and DT spectra are a reliable indicator of residual motion at stagnation. The simulations are used to examine the relationship between neutron scattering and areal density (ρR). Three measures of areal density are simulated: downscattered neutron ratio, attenuated primary neutron yield and nT backscatter edge. Each of these diagnoses the magnitude and anisotropy of the ρR with varying success, with accuracy decreasing for higher mode perturbations. Contributions to the neutron energy spectra from T +T reactions, secondary DT reactions and deuteron break-up are also evaluated.

Depth dependence of absorbed dose, dose equivalent and linear energy transfer spectra of galactic and trapped particles in polyethylene and comparison with calculations of models

NASA Technical Reports Server (NTRS)

Badhwar, G. D.; Cucinotta, F. A.; Wilson, J. W. (Principal Investigator)

1998-01-01

A matched set of five tissue-equivalent proportional counters (TEPCs), embedded at the centers of 0 (bare), 3, 5, 8 and 12-inch-diameter polyethylene spheres, were flown on the Shuttle flight STS-81 (inclination 51.65 degrees, altitude approximately 400 km). The data obtained were separated into contributions from trapped protons and galactic cosmic radiation (GCR). From the measured linear energy transfer (LET) spectra, the absorbed dose and dose-equivalent rates were calculated. The results were compared to calculations made with the radiation transport model HZETRN/NUCFRG2, using the GCR free-space spectra, orbit-averaged geomagnetic transmission function and Shuttle shielding distributions. The comparison shows that the model fits the dose rates to a root mean square (rms) error of 5%, and dose-equivalent rates to an rms error of 10%. Fairly good agreement between the LET spectra was found; however, differences are seen at both low and high LET. These differences can be understood as due to the combined effects of chord-length variation and detector response function. These results rule out a number of radiation transport/nuclear fragmentation models. Similar comparisons of trapped-proton dose rates were made between calculations made with the proton transport model BRYNTRN using the AP-8 MIN trapped-proton model and Shuttle shielding distributions. The predictions of absorbed dose and dose-equivalent rates are fairly good. However, the prediction of the LET spectra below approximately 30 keV/microm shows the need to improve the AP-8 model. These results have strong implications for shielding requirements for an interplanetary manned mission.

Raman spectroscopy for the microbiological characterization and identification of medically relevant bacteria

NASA Astrophysics Data System (ADS)

Hamasha, Khozima Mahmoud

The detection and identification of pathogenic bacteria has become more important than ever due to the increase of potential bioterrorism threats and the high mortality rate of bacterial infections worldwide. Raman spectroscopy has recently gained popularity as an attractive robust approach for the molecular characterization, rapid identification, and accurate classification of a wide range of bacteria. In this dissertation, Raman spectroscopy utilizing advanced statistical techniques was used to identify and discriminate between different pathogenic and non-pathogenic bacterial strains of E. coli and Staphylococcus aureus bacterial species by probing the molecular compositions of the cells. The five-carbon sugar xylitol, which cannot be metabolized by the oral and nasopharyngeal bacteria, had been recognized by clinicians as a preventive agents for dental caries and many studies have demonstrated that xylitol causes a reduction in otitis media (chronic inner ear infections) and other nasopharyngeal infections. Raman spectroscopy was used to characterize the uptake and metabolic activity of xylitol in pathogenic (viridans group Streptococcus) and nonpathogenic (E. coli) bacteria by taking their Raman spectra before xylitol exposure and after growing with xylitol and quantifying the significant differences in the molecular vibrational modes due to this exposure. The results of this study showed significant stable spectral changes in the S. viridians bacteria induced by xylitol and those changes were not the same as in some E. coli strains. Finally, Raman spectroscopy experiments were conducted to provide important information about the function of a certain protein (wag31) of Mycobacterium tuberculosis using a relative non-pathogenic bacterium called Mycobacterium smegmatis. Raman spectra of conditional mutants of bacteria expressing three different phosphorylation forms of wag31 were collected and analyzed. The results show that that the phosphorylation of wag31 causes significant differences in the molecular structure, namely the quantity of amino acids associated with peptidoglycan precursor proteins and lipid II as observed in the Raman spectra of these cells. Raman spectra were also acquired from the isolated cell envelope fraction of the cells expressing different forms of wag31 and the results showed that a significant number of the molecular vibrational differences observed in the cells were also observed in the cell envelope fraction, indicating that these differences are localized in the cell envelope.

Spectral pattern of urinary water as a biomarker of estrus in the giant panda

NASA Astrophysics Data System (ADS)

Kinoshita, Kodzue; Miyazaki, Mari; Morita, Hiroyuki; Vassileva, Maria; Tang, Chunxiang; Li, Desheng; Ishikawa, Osamu; Kusunoki, Hiroshi; Tsenkova, Roumiana

2012-11-01

Near infrared spectroscopy (NIRS) has been successfully used for non-invasive diagnosis of diseases and abnormalities where water spectral patterns are found to play an important role. The present study investigates water absorbance patterns indicative of estrus in the female giant panda. NIR spectra of urine samples were acquired from the same animal on a daily basis over three consecutive putative estrus periods. Characteristic water absorbance patterns based on 12 specific water absorbance bands were discovered, which displayed high urine spectral variation, suggesting that hydrogen-bonded water structures increase with estrus. Regression analysis of urine spectra and spectra of estrone-3-glucuronide standard concentrations at these water bands showed high correlation with estrogen levels. Cluster analysis of urine spectra grouped together estrus samples from different years. These results open a new avenue for using water structure as a molecular mirror for fast estrus detection.

Spectral pattern of urinary water as a biomarker of estrus in the giant panda.

PubMed

Kinoshita, Kodzue; Miyazaki, Mari; Morita, Hiroyuki; Vassileva, Maria; Tang, Chunxiang; Li, Desheng; Ishikawa, Osamu; Kusunoki, Hiroshi; Tsenkova, Roumiana

2012-01-01

Near infrared spectroscopy (NIRS) has been successfully used for non-invasive diagnosis of diseases and abnormalities where water spectral patterns are found to play an important role. The present study investigates water absorbance patterns indicative of estrus in the female giant panda. NIR spectra of urine samples were acquired from the same animal on a daily basis over three consecutive putative estrus periods. Characteristic water absorbance patterns based on 12 specific water absorbance bands were discovered, which displayed high urine spectral variation, suggesting that hydrogen-bonded water structures increase with estrus. Regression analysis of urine spectra and spectra of estrone-3-glucuronide standard concentrations at these water bands showed high correlation with estrogen levels. Cluster analysis of urine spectra grouped together estrus samples from different years. These results open a new avenue for using water structure as a molecular mirror for fast estrus detection.

Spectral pattern of urinary water as a biomarker of estrus in the giant panda

PubMed Central

Kinoshita, Kodzue; Miyazaki, Mari; Morita, Hiroyuki; Vassileva, Maria; Tang, Chunxiang; Li, Desheng; Ishikawa, Osamu; Kusunoki, Hiroshi; Tsenkova, Roumiana

2012-01-01

Near infrared spectroscopy (NIRS) has been successfully used for non-invasive diagnosis of diseases and abnormalities where water spectral patterns are found to play an important role. The present study investigates water absorbance patterns indicative of estrus in the female giant panda. NIR spectra of urine samples were acquired from the same animal on a daily basis over three consecutive putative estrus periods. Characteristic water absorbance patterns based on 12 specific water absorbance bands were discovered, which displayed high urine spectral variation, suggesting that hydrogen-bonded water structures increase with estrus. Regression analysis of urine spectra and spectra of estrone-3-glucuronide standard concentrations at these water bands showed high correlation with estrogen levels. Cluster analysis of urine spectra grouped together estrus samples from different years. These results open a new avenue for using water structure as a molecular mirror for fast estrus detection. PMID:23181188

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

PubMed Central

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

2017-01-01

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

Theoretical studies on absorption, emission, and resonance Raman spectra of Coumarin 343 isomers

NASA Astrophysics Data System (ADS)

Wu, Wenpeng; Cao, Zexing; Zhao, Yi

2012-03-01

The vibrationally resolved spectral method and quantum chemical calculations are employed to reveal the structural and spectral properties of Coumarin 343 (C343), an ideal candidate for organic dye photosensitizers, in vacuum and solution. The results manifest that the ground-state energies are dominantly determined by different placements of hydrogen atom in carboxylic group of C343 conformations. Compared to those in vacuum, the electronic absorption spectra in methanol solvent show a hyperchromic property together with the redshift and blueshift for the neutral C343 isomers and their deprotonated anions, respectively. From the absorption, emission, and resonance Raman spectra, it is found that the maximal absorption and emission come from low-frequency modes whereas the high-frequency modes have high Raman activities. The detailed spectra are further analyzed for the identification of the conformers and understanding the potential charge transfer mechanism in their photovoltaic applications.

Space-Weathered Anorthosite as Spectral D-Type Material on the Martian Satellites

NASA Astrophysics Data System (ADS)

Yamamoto, S.; Watanabe, S.; Matsunaga, T.

2018-02-01

Spectral D-type asteroids are characterized by dark, red-sloped, and featureless spectra at visible and near-infrared wavelengths and are thought to be composed of rocks rich in organic compounds. The Martian satellites, Phobos and Deimos, spectrally resemble D-type asteroids, suggesting that they are captured D-type asteroids from outside the Martian system. Here we show that the spectral features of lunar space-weathered anorthosite are consistent with D-type spectra, including those of Phobos and Deimos. This can also explain the distinct spectral features on Phobos, the red and blue units, as arising from different degrees of space weathering. Thus, D-type spectra of the Martian satellites can be explained by space-weathered anorthosite, indicating that D-type spectra do not necessarily support the existence of organic compounds, which would be strong evidence for the capture scenario.

Modification of the TASMIP x-ray spectral model for the simulation of microfocus x-ray sources

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

Sisniega, A.; Vaquero, J. J., E-mail: juanjose.vaquero@uc3m.es; Instituto de Investigación Sanitaria Gregorio Marañón, Madrid ES28007

2014-01-15

Purpose: The availability of accurate and simple models for the estimation of x-ray spectra is of great importance for system simulation, optimization, or inclusion of photon energy information into data processing. There is a variety of publicly available tools for estimation of x-ray spectra in radiology and mammography. However, most of these models cannot be used directly for modeling microfocus x-ray sources due to differences in inherent filtration, energy range and/or anode material. For this reason the authors propose in this work a new model for the simulation of microfocus spectra based on existing models for mammography and radiology, modifiedmore » to compensate for the effects of inherent filtration and energy range. Methods: The authors used the radiology and mammography versions of an existing empirical model [tungsten anode spectral model interpolating polynomials (TASMIP)] as the basis of the microfocus model. First, the authors estimated the inherent filtration included in the radiology model by comparing the shape of the spectra with spectra from the mammography model. Afterwards, the authors built a unified spectra dataset by combining both models and, finally, they estimated the parameters of the new version of TASMIP for microfocus sources by calibrating against experimental exposure data from a microfocus x-ray source. The model was validated by comparing estimated and experimental exposure and attenuation data for different attenuating materials and x-ray beam peak energy values, using two different x-ray tubes. Results: Inherent filtration for the radiology spectra from TASMIP was found to be equivalent to 1.68 mm Al, as compared to spectra obtained from the mammography model. To match the experimentally measured exposure data the combined dataset required to apply a negative filtration of about 0.21 mm Al and an anode roughness of 0.003 mm W. The validation of the model against real acquired data showed errors in exposure and attenuation in line with those reported for other models for radiology or mammography. Conclusions: A new version of the TASMIP model for the estimation of x-ray spectra in microfocus x-ray sources has been developed and validated experimentally. Similarly to other versions of TASMIP, the estimation of spectra is very simple, involving only the evaluation of polynomial expressions.« less

Resonance assignment of the NMR spectra of disordered proteins using a multi-objective non-dominated sorting genetic algorithm.

PubMed

Yang, Yu; Fritzsching, Keith J; Hong, Mei

2013-11-01

A multi-objective genetic algorithm is introduced to predict the assignment of protein solid-state NMR (SSNMR) spectra with partial resonance overlap and missing peaks due to broad linewidths, molecular motion, and low sensitivity. This non-dominated sorting genetic algorithm II (NSGA-II) aims to identify all possible assignments that are consistent with the spectra and to compare the relative merit of these assignments. Our approach is modeled after the recently introduced Monte-Carlo simulated-annealing (MC/SA) protocol, with the key difference that NSGA-II simultaneously optimizes multiple assignment objectives instead of searching for possible assignments based on a single composite score. The multiple objectives include maximizing the number of consistently assigned peaks between multiple spectra ("good connections"), maximizing the number of used peaks, minimizing the number of inconsistently assigned peaks between spectra ("bad connections"), and minimizing the number of assigned peaks that have no matching peaks in the other spectra ("edges"). Using six SSNMR protein chemical shift datasets with varying levels of imperfection that was introduced by peak deletion, random chemical shift changes, and manual peak picking of spectra with moderately broad linewidths, we show that the NSGA-II algorithm produces a large number of valid and good assignments rapidly. For high-quality chemical shift peak lists, NSGA-II and MC/SA perform similarly well. However, when the peak lists contain many missing peaks that are uncorrelated between different spectra and have chemical shift deviations between spectra, the modified NSGA-II produces a larger number of valid solutions than MC/SA, and is more effective at distinguishing good from mediocre assignments by avoiding the hazard of suboptimal weighting factors for the various objectives. These two advantages, namely diversity and better evaluation, lead to a higher probability of predicting the correct assignment for a larger number of residues. On the other hand, when there are multiple equally good assignments that are significantly different from each other, the modified NSGA-II is less efficient than MC/SA in finding all the solutions. This problem is solved by a combined NSGA-II/MC algorithm, which appears to have the advantages of both NSGA-II and MC/SA. This combination algorithm is robust for the three most difficult chemical shift datasets examined here and is expected to give the highest-quality de novo assignment of challenging protein NMR spectra.

Comparative Studies of the Dust around Red Supergiant and Oxygen-Rich Asymptotic Giant Branch Stars in the Local Universe

NASA Astrophysics Data System (ADS)

Sargent, B. A.; Srinivasan, S.; Speck, A.; Volk, K.; Kemper, F.; Reach, W.; Lagadec, E.; Bernard, J.-P.; McDonald, I.; Meixner, M.; Sloan, G. C.; Jones, O.

We analyze the dust emission features seen in Spitzer Space Telescope Infrared Spectrograph (IRS) spectra of red supergiant (RSG) and oxygen-rich asymptotic giant branch (AGB) stars in the Large Magellanic Cloud and Small Magellanic Cloud galaxies and in various Milky Way globular clusters. The spectra come from the Spitzer Legacy program SAGE-Spectroscopy (PI: F. Kemper), the Spitzer program SMC-Spec (PI: G. Sloan), and other archival Spitzer-IRS programs. The broad 10 and 20 micron emission features attributed to amorphous dust of silicate composition seen in the spectra show evidence for systematic differences in the centroid of both emission features between O-rich AGB and RSG populations. Radiative transfer modeling using the GRAMS grid of models of AGB and RSG stars suggests that the centroid differences are due to differences in dust properties. We investigate differences in dust composition, size, shape, etc that might be responsible for these spectral differences. We explore how these differences may arise from the different circumstellar environments around RSG and O-rich AGB stars and assess effects of varying metallicity (LMC versus SMC versus Milky Way globular cluster) and other properties (mass-loss rate, luminosity, etc.) on the dust originating from these stars. BAS acknowledges funding from NASA ADAP grant NNX13AD54G.

Anisotropic Behaviour of Magnetic Power Spectra in Solar Wind Turbulence.

NASA Astrophysics Data System (ADS)

Banerjee, S.; Saur, J.; Gerick, F.; von Papen, M.

2017-12-01

Introduction:High altitude fast solar wind turbulence (SWT) shows different spectral properties as a function of the angle between the flow direction and the scale dependent mean magnetic field (Horbury et al., PRL, 2008). The average magnetic power contained in the near perpendicular direction (80º-90º) was found to be approximately 5 times larger than the average power in the parallel direction (0º- 10º). In addition, the parallel power spectra was found to give a steeper (-2) power law than the perpendicular power spectral density (PSD) which followed a near Kolmogorov slope (-5/3). Similar anisotropic behaviour has also been observed (Chen et al., MNRAS, 2011) for slow solar wind (SSW), but using a different method exploiting multi-spacecraft data of Cluster. Purpose:In the current study, using Ulysses data, we investigate (i) the anisotropic behaviour of near ecliptic slow solar wind using the same methodology (described below) as that of Horbury et al. (2008) and (ii) the dependence of the anisotropic behaviour of SWT as a function of the heliospheric latitude.Method:We apply the wavelet method to calculate the turbulent power spectra of the magnetic field fluctuations parallel and perpendicular to the local mean magnetic field (LMF). According to Horbury et al., LMF for a given scale (or size) is obtained using an envelope of the envelope of that size. Results:(i) SSW intervals always show near -5/3 perpendicular spectra. Unlike the fast solar wind (FSW) intervals, for SSW, we often find intervals where power parallel to the mean field is not observed. For a few intervals with sufficient power in parallel direction, slow wind turbulence also exhibit -2 parallel spectra similar to FSW.(ii) The behaviours of parallel and perpendicular power spectra are found to be independent of the heliospheric latitude. Conclusion:In the current study we do not find significant influence of the heliospheric latitude on the spectral slopes of parallel and perpendicular magnetic spectra. This indicates that the spectral anisotropy in parallel and perpendicular direction is governed by intrinsic properties of SWT.

Darkfield reflection visible microspectroscopy equipped with a color mapping system of a brown altered granite.

PubMed

Onga, Chie; Nakashima, Satoru

2014-01-01

Visible darkfield reflectance spectroscopy equipped with a color mapping system has been developed and applied to a brown-colored Rokko granite sample. Sample reflectance spectra converted to Kubelka-Munk (KM) spectra show similar features to goethite and lepidocrocite. Raman microspectroscopy on the granite sample surface confirms the presence of these minerals. Here, L*a*b* color values (second Commission Internationale d'Eclairage [CIELab] 1976 color space) were determined from the sample reflection spectra. Grey, yellow, and brown zones of the granite show different L*, a*, and b* values. In the a*-b* diagram, a* and b* values in the grey and brown zones are on the lepidocrocite/ferrihydrite trends, but their values in the brown zone are larger than those in the grey zone. The yellow zone shows data points close to the goethite trend. Iron (hydr)oxide-rich areas can be visualized by means of large a* and b* values in the L*, a*, and b* maps. Although the present method has some problems and limitations, the visible darkfield reflectance spectroscopy can be a useful method for colored-material characterization.

CO{sub 2} isolated line shapes by classical molecular dynamics simulations: Influence of the intermolecular potential and comparison with new measurements

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

Larcher, G.; Tran, H., E-mail: ha.tran@lisa.u-pec.fr; Schwell, M.

2014-02-28

Room temperature absorption spectra of various transitions of pure CO{sub 2} have been measured in a broad pressure range using a tunable diode-laser and a cavity ring-down spectrometer, respectively, in the 1.6 μm and 0.8 μm regions. Their spectral shapes have been calculated by requantized classical molecular dynamics simulations. From the time-dependent auto-correlation function of the molecular dipole, including Doppler and collisional effects, spectral shapes are directly computed without the use of any adjusted parameter. Analysis of the spectra calculated using three different anisotropic intermolecular potentials shows that the shapes of pure CO{sub 2} lines, in terms of both themore » Lorentz widths and non-Voigt effects, slightly depend on the used potential. Comparisons between these ab initio calculations and the measured spectra show satisfactory agreement for all considered transitions (from J = 6 to J = 46). They also show that non-Voigt effects on the shape of CO{sub 2} transitions are almost independent of the rotational quantum number of the considered lines.« less

Radiation Belt Electron Energy Spectra Characterization and Evolution Based on the Van Allen Probes Measurements

NASA Astrophysics Data System (ADS)

Zhao, H.; Baker, D. N.; Jaynes, A. N.; Li, X.; Kanekal, S. G.; Blum, L. W.; Schiller, Q. A.; Leonard, T. W.; Elkington, S. R.

2017-12-01

The electron energy spectra, as an important characteristic of radiation belt electrons, provide valuable information on the physical mechanisms affecting different electron populations. Based on the measurements of 30 keV - 10 MeV electrons from MagEIS and REPT instruments on the Van Allen Probes, case studies and statistical analysis of the radiation belt electron energy spectra characterization and evolution have been performed. Generally the radiation belt electron energy spectra can be represented by one of the three types of distributions: exponential, power law, and bump-on-tail. Statistical analysis shows that the exponential spectra are usually dominant in the outer radiation belt; as the geomagnetic storms occur, energy spectra in the outer belt soften at first due to injection of lower-energy electrons and loss of higher-energy electrons, and gradually get harder due to loss of lower-energy electrons and delayed enhancement of higher energy electron fluxes. Power law spectra generally dominate the inner belt and higher L region (L>6) during injections. Bump-on-tail spectra commonly exist inside the plasmasphere following the geomagnetic storms and/or the compression of plasmasphere, while the energy of flux maxima is usually 1.8 MeV as the bump-on-tail spectra form and gradually moves to higher energies as the spectra evolve, with the ratio of flux maxima to minima up to >10. Detailed event study indicates that the appearance of bump-on-tail spectra are mainly due to energy-dependent losses caused by the plasmaspheric hiss wave scattering, while the disappearance of these spectra can be attributed to fast flux enhancements of lower-energy electrons during storms.

Characterization of extracellular polymeric substances in the biofilms of typical bacteria by the sulfur K-edge XANES spectroscopy.

PubMed

Lin, Huirong; Ye, Chengsong; Lv, Lu; Zheng, Clark Renjun; Zhang, Shenghua; Zheng, Lei; Zhao, Yidong; Yu, Xin

2014-08-01

A combined approach of physicochemical extraction and sulfur K-edge X-ray absorption near-edge structure (XANES) spectroscopy was applied to characterize the extracellular polymeric substances (EPS) of typical bacterial biofilms in this study. Physicochemical analysis showed variation of the contents of DNA, polysaccharide and protein in different fractions of EPS in different mediums. The sulfur K-edge XANES analysis yielded a variety of spectra. Spectral fitting of the XANES spectra utilizing a large set of model compounds showed that there was more reduced sulfur in both LB-EPS (loosely bound EPS) and TB-EPS (tightly bound EPS) of all the biofilms in LB medium than in R2A medium. More oxidized sulfur was identified in LB-EPS than that in TB-EPS, suggesting different niches and physiological heterogeneity in the biofilms. Our results suggested that the sulfur K-edge XANES can be a useful tool to analyze the sulfur speciation in EPS of biofilms. Copyright © 2014. Published by Elsevier B.V.

Sulfate-Reducing Bacterium with Unusual Morphology and Pigment Content

PubMed Central

Jones, H. E.

1971-01-01

A dissimilatory sulfate-reducing bacterium was isolated which differed in morphology and pigment content from previously described species. The organism was mesophilic, obligately anaerobic, gram-negative, nonsporulating, long, and slender with one polar flagellum. Whole cells fluoresced red at neutral pH when excited with light at 365 nm owing to the presence of a pink pigment. Desulfoviridin was present. Reduced minus oxidized spectra of whole cells showed peaks in the position of a c-type cytochrome characteristic of Desulfovibrio species and peaks at about 629 and 603 nm. CO difference spectra showed the presence of a CO-binding pigment with a peak at 593 nm. Lactate and pyruvate supported growth in the presence of sulfate but not in its absence. Sulfate, sulfite, and thiosulfate served as electron acceptors for growth. Hydrogenase was present. The deoxyribonucleic acid had a buoyant density of 1.722 g/cm3 and a guanosine plus cystosine molar percentage of total bases calculated by two different methods of 61.2 or 63.2. Images PMID:4929856

Trace determination of thiram using SERS-active hollow sea-urchin gold nanoparticles

NASA Astrophysics Data System (ADS)

Zhang, Guanghui; Zhang, Chuankun; Ma, Yanan; Wang, Zheng; Wang, Shun; Xu, Chan; Wang, Dashuang

2017-04-01

Surface-enhanced Raman scattering (SERS) is greatly structure-dependent on the absorbed nanoparticles. Nanostructures with different novel morphologies show different Raman enhancement factor orders of magnitude. Herein, a unique nanostructure with fruitful SERS-active sites, composed of hollow interiors and thorns which named as hollow sea-urchin gold nanoparticles (HSU-GNPs), was synthesized by using a one-pot galvanic replacement method. And the corresponding morphologies and optical properties were characterized by TEM images and absorption spectra. Importantly, the synthetic parameters of HSU-GNPs were optimized to obtain a superior SERS performance by analyzing the formation mechanism and the SERS spectra of R6G-labeled HSU-GNPs which obtained at different concentrations of AgNO3. Furthermore, the SERS-based application of HSU-GNPs was performed on the dose-response detection of thiram. The experimental result shows this detection strategy is available for thiram with decent sensitivity and reproducibility, which suggests that it is an excellent candidate for the detection of pesticides.

Near-infrared spectroscopy of newly developed PEGylated lipids.

PubMed

Bista, Rajan K; Bruch, Reinhard F

2008-11-15

Near-infrared (NIR) spectroscopy has been used to analyze a suite of synthesized PEGylated lipids (1-3) trademarked as QuSomes. The three amphiphiles used in this study, differ in their hydrophobic chain length and contain various units of polyethylene glycol (PEG) head groups. Whilst the spectra of QuSomes show a common pattern, differences in the spectra are observed which enable the lipids to be distinguished. NIR absorption spectra of these new artificial lipids have been recorded in the spectral range of 4800-9000 cm(-1) (approximately 2100-1100 nm) by using a new miniaturized spectrometer based on micro-optical-electro-mechanical systems (MOEMS) technology. Three NIR spectral regions are identified, (a) the high wavenumber region between 6500 and 9000 cm(-1) attributed to the first overtone of the hydroxyl stretching and second overtone of the C-H stretching mode; (b) the 5350-5900 cm(-1) region attributed to first overtone of the C-H stretching mode; and (c) the 4800-5300 cm(-1) region attributed to the combination O-H stretching and second overtone of the C=O stretching mode. For each of these regions, the lipids show distinctive spectra which allow their identification and characterization. NIR spectroscopy is a less used technique which does have great potential for the study of lipids, particularly to examine the behaviour of nanovesicles (liposomes) formed from lipids in aqueous suspensions. The study of such lipids is important since they are used as membrane models and prominent candidate for substance and drug delivery systems.

Tissue-specific mutation accumulation in human adult stem cells during life

NASA Astrophysics Data System (ADS)

Blokzijl, Francis; de Ligt, Joep; Jager, Myrthe; Sasselli, Valentina; Roerink, Sophie; Sasaki, Nobuo; Huch, Meritxell; Boymans, Sander; Kuijk, Ewart; Prins, Pjotr; Nijman, Isaac J.; Martincorena, Inigo; Mokry, Michal; Wiegerinck, Caroline L.; Middendorp, Sabine; Sato, Toshiro; Schwank, Gerald; Nieuwenhuis, Edward E. S.; Verstegen, Monique M. A.; van der Laan, Luc J. W.; de Jonge, Jeroen; Ijzermans, Jan N. M.; Vries, Robert G.; van de Wetering, Marc; Stratton, Michael R.; Clevers, Hans; Cuppen, Edwin; van Boxtel, Ruben

2016-10-01

The gradual accumulation of genetic mutations in human adult stem cells (ASCs) during life is associated with various age-related diseases, including cancer. Extreme variation in cancer risk across tissues was recently proposed to depend on the lifetime number of ASC divisions, owing to unavoidable random mutations that arise during DNA replication. However, the rates and patterns of mutations in normal ASCs remain unknown. Here we determine genome-wide mutation patterns in ASCs of the small intestine, colon and liver of human donors with ages ranging from 3 to 87 years by sequencing clonal organoid cultures derived from primary multipotent cells. Our results show that mutations accumulate steadily over time in all of the assessed tissue types, at a rate of approximately 40 novel mutations per year, despite the large variation in cancer incidence among these tissues. Liver ASCs, however, have different mutation spectra compared to those of the colon and small intestine. Mutational signature analysis reveals that this difference can be attributed to spontaneous deamination of methylated cytosine residues in the colon and small intestine, probably reflecting their high ASC division rate. In liver, a signature with an as-yet-unknown underlying mechanism is predominant. Mutation spectra of driver genes in cancer show high similarity to the tissue-specific ASC mutation spectra, suggesting that intrinsic mutational processes in ASCs can initiate tumorigenesis. Notably, the inter-individual variation in mutation rate and spectra are low, suggesting tissue-specific activity of common mutational processes throughout life.

Multi-Strain Deterministic Chaos in Dengue Epidemiology, A Challenge for Computational Mathematics

NASA Astrophysics Data System (ADS)

Aguiar, Maíra; Kooi, Bob W.; Stollenwerk, Nico

2009-09-01

Recently, we have analysed epidemiological models of competing strains of pathogens and hence differences in transmission for first versus secondary infection due to interaction of the strains with previously aquired immunities, as has been described for dengue fever, known as antibody dependent enhancement (ADE). These models show a rich variety of dynamics through bifurcations up to deterministic chaos. Including temporary cross-immunity even enlarges the parameter range of such chaotic attractors, and also gives rise to various coexisting attractors, which are difficult to identify by standard numerical bifurcation programs using continuation methods. A combination of techniques, including classical bifurcation plots and Lyapunov exponent spectra has to be applied in comparison to get further insight into such dynamical structures. Especially, Lyapunov spectra, which quantify the predictability horizon in the epidemiological system, are computationally very demanding. We show ways to speed up computations of such Lyapunov spectra by a factor of more than ten by parallelizing previously used sequential C programs. Such fast computations of Lyapunov spectra will be especially of use in future investigations of seasonally forced versions of the present models, as they are needed for data analysis.

Coherent Two-Dimensional Terahertz Magnetic Resonance Spectroscopy of Collective Spin Waves.

PubMed

Lu, Jian; Li, Xian; Hwang, Harold Y; Ofori-Okai, Benjamin K; Kurihara, Takayuki; Suemoto, Tohru; Nelson, Keith A

2017-05-19

We report a demonstration of two-dimensional (2D) terahertz (THz) magnetic resonance spectroscopy using the magnetic fields of two time-delayed THz pulses. We apply the methodology to directly reveal the nonlinear responses of collective spin waves (magnons) in a canted antiferromagnetic crystal. The 2D THz spectra show all of the third-order nonlinear magnon signals including magnon spin echoes, and 2-quantum signals that reveal pairwise correlations between magnons at the Brillouin zone center. We also observe second-order nonlinear magnon signals showing resonance-enhanced second-harmonic and difference-frequency generation. Numerical simulations of the spin dynamics reproduce all of the spectral features in excellent agreement with the experimental 2D THz spectra.

Effect of substituent of terpyridines on the in vitro antioxidant, antitubercular, biocidal and fluorescence studies of copper(II) complexes with clioquinol

NASA Astrophysics Data System (ADS)

Kharadi, G. J.

2014-01-01

An octahedral complexes of copper with clioquinol(CQ) and substituted terpyridine have been synthesized. The Cu(II) complexes have been characterized by elemental analyses, thermogravimetric analyses, magnetic moment measurements, FT-IR, electronic, 1H NMR and FAB mass spectra. Antimycobacterial screening of ligand and its copper compound against Mycobacterium tuberculosis shows clear enhancement in the antitubercular activity upon copper complexation. Ferric-reducing anti-oxidant power of all complexes were measured. The fluorescence spectra of complexes show red shift, which may be due to the chelation by the ligands to the metal ion. It enhances ligand ability to accept electrons and decreases the electron transition energy. The antimicrobial efficiency of the complexes were tested on five different microorganisms and showed good biological activity.

First light: exploring the spectra of high-redshift galaxies in the Renaissance Simulations

NASA Astrophysics Data System (ADS)

Barrow, Kirk S. S.; Wise, John H.; Norman, Michael L.; O'Shea, Brian W.; Xu, Hao

2017-08-01

We present synthetic observations for the first generations of galaxies in the Universe and make predictions for future deep field observations for redshifts greater than 6. Due to the strong impact of nebular emission lines and the relatively compact scale of H II regions, high-resolution cosmological simulations and a robust suite of analysis tools are required to properly simulate spectra. We created a software pipeline consisting of fsps, hyperion, cloudy and our own tools to generate synthetic IR observations from a fully three-dimensional arrangement of gas, dust, and stars. Our prescription allows us to include emission lines for a complete chemical network and tackle the effect of dust extinction and scattering in the various lines of sight. We provide spectra, 2D binned photon imagery for both HST and JWST IR filters, luminosity relationships, and emission-line strengths for a large sample of high-redshift galaxies in the Renaissance Simulations. Our resulting synthetic spectra show high variability between galactic haloes with a strong dependence on stellar mass, metallicity, gas mass fraction, and formation history. Haloes with the lowest stellar mass have the greatest variability in [O III]/Hβ, [O III], and C III], while haloes with higher masses are seen to show consistency in their spectra and [O III] equivalent widths between 1 and 10 Å. Viewing angle accounted for threefold difference in flux due to the presence of ionized gas channels in a halo. Furthermore, JWST colour plots show a discernible relationship between redshift, colour, and mean stellar age.

Scaling analysis of bilateral hand tremor movements in essential tremor patients.

PubMed

Blesic, S; Maric, J; Dragasevic, N; Milanovic, S; Kostic, V; Ljubisavljevic, Milos

2011-08-01

Recent evidence suggests that the dynamic-scaling behavior of the time-series of signals extracted from separate peaks of tremor spectra may reveal existence of multiple independent sources of tremor. Here, we have studied dynamic characteristics of the time-series of hand tremor movements in essential tremor (ET) patients using the detrended fluctuation analysis method. Hand accelerometry was recorded with (500 g) and without weight loading under postural conditions in 25 ET patients and 20 normal subjects. The time-series comprising peak-to-peak (PtP) intervals were extracted from regions around the first three main frequency components of power spectra (PwS) of the recorded tremors. The data were compared between the load and no-load condition on dominant (related to tremor severity) and non-dominant tremor side and with the normal (physiological) oscillations in healthy subjects. Our analysis shows that, in ET, the dynamic characteristics of the main frequency component of recorded tremors exhibit scaling behavior. Furthermore, they show that the two main components of ET tremor frequency spectra, otherwise indistinguishable without load, become significantly different after inertial loading and that they differ between the tremor sides (related to tremor severity). These results show that scaling, a time-domain analysis, helps revealing tremor features previously not revealed by frequency-domain analysis and suggest that distinct oscillatory central circuits may generate the tremor in ET patients.

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

NASA Technical Reports Server (NTRS)

Wegner, Gary A.

1988-01-01

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

PAH EMISSION AT THE BRIGHT LOCATIONS OF PDRs: THE grandPAH HYPOTHESIS

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

Andrews, H.; Tielens, A. G. G. M.; Boersma, C.

2015-07-01

The polycyclic aromatic hydrocarbon (PAH) emission observed in the Spitzer Infrared Spectrograph spectra of bright mid-IR locations of NGC 7023, NGC 2023, and NGC 1333 was analyzed. These objects show large variations in PAH band ratios when studied through spectral mapping. Nevertheless, the mid-IR spectra at these bright spots show a remarkably similar PAH emission. We used the NASA Ames PAH IR Spectroscopic Database to fit the observations and analyze the derived PAH populations. Our results show that PAH emission in the 5–15 μm range appears to be rather insensitive to variations of the radiation field. Similar PAH populations ofmore » neutral small to medium-sized PAHs (∼50%), with ionized species contributing in slightly less than 50%, provide very good fits. Analyzing the degeneracy of the results shows that subtle (but intrinsic) variations in the emission properties of individual PAHs lead to observable differences in the resulting spectra. On top of this, we found that variations of <30% in the PAH abundances would lead to noticeable spectral differences between the three photodissociation regions (PDRs). Therefore, PAH populations must be remarkably similar at these different lines of sight. To account for this, we suggest the concept of grandPAHs as a unique mixture of the most stable PAHs emitting at these spots. Using NGC 7023 as an example, the grandPAHs refer to the robust PAH population that results from the intense processing of PAHs at the border limit between the PDR and the molecular cloud, where, due to the UV radiation that destroys the PAH population, the abundance of PAHs starts decreasing as we move toward the star.« less

Leaf absorbance and photosynthesis

NASA Technical Reports Server (NTRS)

Schurer, Kees

1994-01-01

The absorption spectrum of a leaf is often thought to contain some clues to the photosynthetic action spectrum of chlorophyll. Of course, absorption of photons is needed for photosynthesis, but the reverse, photosynthesis when there is absorption, is not necessarily true. As a check on the existence of absorption limits we measured spectra for a few different leaves. Two techniques for measuring absorption have been used, viz. the separate determination of the diffuse reflectance and the diffuse transmittance with the leaf at a port of an integrating sphere and the direct determination of the non-absorbed fraction with the leaf in the sphere. In a cross-check both methods yielded the same results for the absorption spectrum. The spectrum of a Fuchsia leaf, covering the short-wave region from 350 to 2500 nm, shows a high absorption in UV, blue and red, the well known dip in the green and a steep fall-off at 700 nm. Absorption drops to virtually zero in the near infrared, with subsequent absorptions, corresponding to the water absorption bands. In more detailed spectra, taken at 5 nm intervals with a 5 nm bandwidth, differences in chlorophyll content show in the different depths of the dip around 550 nm and in a small shift of the absorption edge at 700 nm. Spectra for Geranium (Pelargonium zonale) and Hibiscus (with a higher chlorophyll content) show that the upper limit for photosynthesis can not be much above 700 nm. No evidence, however, is to be seen of a lower limit for photosynthesis and, in fact, some experiments down to 300 nm still did not show a decrease of the absorption although it is well recognized that no photosynthesis results with 300 nm wavelengths.

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

Chen, Juncheng; Wang, Xiaofeng; Li, Junzheng

We present extensive optical observations of the normal Type Ic supernova (SN) 2007gr, spanning from about one week before maximum light to more than one year thereafter. The optical light and color curves of SN 2007gr are very similar to those of the broad-lined Type Ic SN 2002ap, but the spectra show remarkable differences. The optical spectra of SN 2007gr are characterized by unusually narrow lines, prominent carbon lines, and slow evolution of the line velocity after maximum light. The earliest spectrum (taken at t = –8 days) shows a possible signature of helium (He I λ5876 at a velocitymore » of ∼19,000 km s{sup –1}). Moreover, the larger intensity ratio of the [O I] λ6300 and λ6364 lines inferred from the early nebular spectra implies a lower opacity of the ejecta shortly after the explosion. These results indicate that SN 2007gr perhaps underwent a less energetic explosion of a smaller-mass Wolf-Rayet star (∼8-9 M{sub ☉}) in a binary system, as favored by an analysis of the progenitor environment through pre-explosion and post-explosion Hubble Space Telescope images. In the nebular spectra, asymmetric double-peaked profiles can be seen in the [O I] λ6300 and Mg I] λ4571 lines. We suggest that the two peaks are contributed by the blueshifted and rest-frame components. The similarity in velocity structure and the different evolution of the strength of the two components favor an aspherical explosion with the ejecta distributed in a torus or disk-like geometry, but inside the ejecta the O and Mg have different distributions.« less

GPI Spectra of HR8799 C, D, and E in H-K Bands with KLIP Forward Modeling

NASA Technical Reports Server (NTRS)

Greenbaum, Alexandra Z.; Pueyo, Laurent; Ruffio, Jean-Baptiste; Wang, Jason J.; De Rosa, Robert J.; Aguilar, Jonathan; Rameau, Julien; Barman, Travis; Marois, Christian; Marley, Mark S.;

Intensity and angle-of-arrival spectra of laser light propagating through axially homogeneous buoyancy-driven turbulence.

PubMed

Pawar, Shashikant S; Arakeri, Jaywant H

2016-08-01

Frequency spectra obtained from the measurements of light intensity and angle of arrival (AOA) of parallel laser light propagating through the axially homogeneous, axisymmetric buoyancy-driven turbulent flow at high Rayleigh numbers in a long (length-to-diameter ratio of about 10) vertical tube are reported. The flow is driven by an unstable density difference created across the tube ends using brine and fresh water. The highest Rayleigh number is about 8×10⁹. The aim of the present work is to find whether the conventional Obukhov-Corrsin scaling or Bolgiano-Obukhov (BO) scaling is obtained for the intensity and AOA spectra in the case of light propagation in a buoyancy-driven turbulent medium. Theoretical relations for the frequency spectra of log amplitude and AOA fluctuations developed for homogeneous isotropic turbulent media are modified for the buoyancy-driven flow in the present case to obtain the asymptotic scalings for the high and low frequency ranges. For low frequencies, the spectra of intensity and vertical AOA fluctuations obtained from measurements follow BO scaling, while scaling for the spectra of horizontal AOA fluctuations shows a small departure from BO scaling.

Climatology of tropospheric vertical velocity spectra

NASA Technical Reports Server (NTRS)

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

1986-01-01

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

Chemical composition and surfactant characteristics of marine foams investigated by means of UV-vis, FTIR and FTNIR spectroscopy.

PubMed

Mecozzi, Mauro; Pietroletti, Marco

2016-11-01

In this study, we collected the ultraviolet-visible (UV-vis), Fourier transform infrared (FTIR) and Fourier transform near-infrared (FTNIR) spectra of marine foams from different sites and foams produced by marine living organisms (i.e. algae and molluscs) to retrieve information about their molecular and structural composition. UV-vis spectra gave information concerning the lipid and pigment contents of foams. FTIR spectroscopy gave a more detailed qualitative information regarding carbohydrates, lipids and proteins in addition with information about the mineral contents of foams. FTNIR spectra confirmed the presence of carbohydrates, lipids and proteins in foams. Then, due to the higher content of structural information of FTIR spectroscopy with respect to FTNIR and UV-vis, we join the FTIR spectra of marine foams to those of humic substance from marine sediments and to the spectra of foams obtained by living organisms. We submitted this resulting FTIR spectral dataset to statistical multivariate methods to investigate specific aspects of foams such as structural similarity among foams and in addition, contributions from the organic matter of living organisms. Cluster analysis (CA) evidenced several cases (i.e. clusters) of marine foams having high structural similarity with foams from vegetal and animal samples and with humic substance extracted from sediments. These results suggested that all the living organisms of the marine environment can give contributions to the chemical composition of foams. Moreover, as CA also evidenced cases of structural differences within foam samples, we applied two-dimensional correlation analysis (2DCORR) to the FTIR spectra of marine foams to investigate the molecular characteristics which caused these structural differences. Asynchronous spectra of two-dimensional correlation analysis showed that the structural heterogeneity among foam samples depended reasonably on the presence and on the qualitative difference of electrostatic (hydrogen bonds) and nonpolar (van der Waals and π-π) interactions involving carbohydrate proteins and lipids present. The presence and relevance of these interactions agree with the supramolecular and surfactant characteristics of marine organic matter described in the scientific literature.

Technique for the comparison of light spectra from natural and laboratory generated lightning current arcs

NASA Astrophysics Data System (ADS)

Mitchard, D.; Clark, D.; Carr, D.; Haddad, A.

2016-08-01

A technique was developed for the comparison of observed emission spectra from lightning current arcs generated through self-breakdown in air and the use of two types of initiation wire, aluminum bronze and nichrome, against previously published spectra of natural lightning events. A spectrograph system was used in which the wavelength of light emitted by the lightning arc was analyzed to derive elemental interactions. A lightning impulse of up to 100 kA was applied to a two hemispherical tungsten electrode configuration which allowed the effect of the lightning current and lightning arc length to be investigated. A natural lightning reference spectrum was reconstructed from literature, and generated lightning spectra were obtained from self-breakdown across a 14.0 mm air gap and triggered along initiation wires of length up to 72.4 mm. A comparison of the spectra showed that the generated lightning arc induced via self-breakdown produced a very similar spectrum to that of natural lightning, with the addition of only a few lines from the tungsten electrodes. A comparison of the results from the aluminum bronze initiation wire showed several more lines, whereas results from the nichrome initiation wire differed greatly across large parts of the spectrum. This work highlights the potential use for spectrographic techniques in the study of lightning interactions with surrounding media and materials, and in natural phenomena such as recently observed ball lightning.

Shielding evaluation for solar particle events using MCNPX, PHITS and OLTARIS codes

NASA Astrophysics Data System (ADS)

Aghara, S. K.; Sriprisan, S. I.; Singleterry, R. C.; Sato, T.

2015-01-01

Detailed analyses of Solar Particle Events (SPE) were performed to calculate primary and secondary particle spectra behind aluminum, at various thicknesses in water. The simulations were based on Monte Carlo (MC) radiation transport codes, MCNPX 2.7.0 and PHITS 2.64, and the space radiation analysis website called OLTARIS (On-Line Tool for the Assessment of Radiation in Space) version 3.4 (uses deterministic code, HZETRN, for transport). The study is set to investigate the impact of SPEs spectra transporting through 10 or 20 g/cm2 Al shield followed by 30 g/cm2 of water slab. Four historical SPE events were selected and used as input source spectra particle differential spectra for protons, neutrons, and photons are presented. The total particle fluence as a function of depth is presented. In addition to particle flux, the dose and dose equivalent values are calculated and compared between the codes and with the other published results. Overall, the particle fluence spectra from all three codes show good agreement with the MC codes showing closer agreement compared to the OLTARIS results. The neutron particle fluence from OLTARIS is lower than the results from MC codes at lower energies (E < 100 MeV). Based on mean square difference analysis the results from MCNPX and PHITS agree better for fluence, dose and dose equivalent when compared to OLTARIS results.

Decomposition of the fluorescence spectra of two FAD molecules in electron-transferring flavoprotein from Megasphaera elsdenii.

PubMed

Sato, Kyosuke; Nishina, Yasuzo; Shiga, Kiyoshi

2013-07-01

Electron-transferring flavoprotein (ETF) from Megasphaera elsdenii contains two FAD molecules, FAD-1 and FAD-2. FAD-2 shows an unusual absorption spectrum with a 400-nm peak. In contrast, ETFs from other sources such as pig contain one FAD and one AMP with the FAD showing a typical flavin absorption spectrum with 380- and 440-nm peaks. It is presumed that FAD-2 is the counterpart of the FAD in other ETFs. In this study, the FAD-1 and FAD-2 fluorescence spectra were determined by titration of FAD-1-bound ETF with FAD using excitation-emission matrix (EEM) fluorescence spectroscopy. The EEM data were globally analysed, and the FAD fluorescence spectra were calculated from the principal components using their respective absorption spectra. The FAD-2 fluorescence spectrum was different from that of pig ETF, which is more intense and blue-shifted. AMP-free pig ETF in acidic solution, which has a comparable absorption spectrum to FAD-2, also had a similar fluorescence spectrum. This result suggests that FAD-2 in M. elsdenii ETF and the FAD in acidic AMP-free pig ETF share a common microenvironment. A review of published ETF fluorescence spectra led to the speculation that the majority of ETF molecules in solution are in the conformation depicted by the crystal structure.

Acoustic analysis of speech under stress.

PubMed

Sondhi, Savita; Khan, Munna; Vijay, Ritu; Salhan, Ashok K; Chouhan, Satish

2015-01-01

When a person is emotionally charged, stress could be discerned in his voice. This paper presents a simplified and a non-invasive approach to detect psycho-physiological stress by monitoring the acoustic modifications during a stressful conversation. Voice database consists of audio clips from eight different popular FM broadcasts wherein the host of the show vexes the subjects who are otherwise unaware of the charade. The audio clips are obtained from real-life stressful conversations (no simulated emotions). Analysis is done using PRAAT software to evaluate mean fundamental frequency (F0) and formant frequencies (F1, F2, F3, F4) both in neutral and stressed state. Results suggest that F0 increases with stress; however, formant frequency decreases with stress. Comparison of Fourier and chirp spectra of short vowel segment shows that for relaxed speech, the two spectra are similar; however, for stressed speech, they differ in the high frequency range due to increased pitch modulation.

A magnetically tunable non-Bragg defect mode in a corrugated waveguide filled with liquid crystals

NASA Astrophysics Data System (ADS)

Zhang, Lu; Fan, Ya-Xian; Liu, Huan; Han, Xu; Lu, Wen-Qiang; Tao, Zhi-Yong

2018-04-01

A magnetically tunable, non-Bragg defect mode (NBDM) was created in the terahertz frequency range by inserting a defect in the middle of a periodically corrugated waveguide filled with liquid crystals (LCs). In the periodic waveguide, non-Bragg gaps beyond the Bragg ones, which appear in the transmission spectra, are created by different transverse mode resonances. The transmission spectra of the waveguide containing a defect showed that a defect mode was present inside the non-Bragg gap. The NBDM has quite different features compared to the Bragg defect mode, which includes more complex, high-order guided wave modes. In our study, we filled the corrugated waveguide with LCs to realize the tunability of the NBDM. The simulated results showed that the NBDM in a corrugated waveguide filled with LCs can be used in filters, sensors, switches, and other terahertz integrated devices.

An intraoperative diagnosis of parotid gland tumors using Raman spectroscopy and support vector machine

NASA Astrophysics Data System (ADS)

Yan, Bing; Wen, Zhining; Li, Yi; Li, Longjiang; Xue, Lili

2014-11-01

The preoperative and intraoperative diagnosis of parotid gland tumors is difficult, but is important for their surgical management. In order to explore an intraoperative diagnostic method, Raman spectroscopy is applied to detect the normal parotid gland and tumors, including pleomorphic adenoma, Warthin’s tumor and mucoepidermoid carcinoma. In the 600-1800 cm-1 region of the Raman shift, there are numerous spectral differences between the parotid gland and tumors. Compared with Raman spectra of the normal parotid gland, the Raman spectra of parotid tumors show an increase of the peaks assigned to nucleic acids and proteins, but a decrease of the peaks related to lipids. Spectral differences also exist between the spectra of parotid tumors. Based on these differences, a remarkable classification and diagnosis of the parotid gland and tumors are carried out by support vector machine (SVM), with high accuracy (96.7~100%), sensitivity (93.3~100%) and specificity (96.7~100%). Raman spectroscopy combined with SVM has a great potential to aid the intraoperative diagnosis of parotid tumors and could provide an accurate and rapid diagnostic approach.

Methylation patterns of aquatic humic substances determined by 13C NMR spectroscopy

USGS Publications Warehouse

Thorn, K.A.; Steelink, C.; Wershaw, R. L.

1987-01-01

13C NMR spectroscopy is used to examine the hydroxyl group functionality of a series of humic and fulvic acids from different aquatic environments. Samples first are methylated with 13C-labeled diazomethane. The NMR spectra of the diazomethylated samples allow one to distinguish between methyl esters of carboxylic acids, methyl ethers of phenolic hydroxyls, and methyl ethers of phenolic hydroxyls adjacent to two substituents. Samples are then permethylated with 13C-labeled methyl iodide/NaH. 13C NMR spectra of permethylated samples show that a significant fraction of the hydroxyl groups is not methylated with diazomethane alone. In these spectra methyl ethers of carbohydrate and aliphatic hydroxyls overlap with methyl ethers of phenolic hydroxyls. Side reactions of the methyltion procedure including carbon methylation in the CH3I/NaH procedure, are also examined. Humic and fulvic acids from bog, swamp, groundwater, and lake waters showssome differences in their distribution of hydroxyl groups, mainly in the concentrations of phenolic hydroxyls, which may be attributed to their different biogeochemical origins. ?? 1987.

[Effect of ascorbic acid (vitamin C) on the EPR spectra from the black and red hair].

PubMed

Chikvaidze, E; Miminoshvili, A; Gogoladze, T; Kiparoidze, S

2012-02-01

The EPR spectra of melanin's free radicals in natural black and red hair have been investigated. It is show that the EPR spectrum of black hair is slightly asymmetric singlet with g=2,0035 and ΔH=0,5 mTl. The EPR spectrum of red hair with g=2,0053 differs from the spectrum of black hair. Under the influence of visible (blue with λ(max)=450 nm) in both types of hair (black and red), the protoinduced free radicals appear, which indicates an increase in the intensity of already existing EPR spectrum of hair. It should be noted that the EPR spectra of red hair from various donors are different. The antioxidant ascorbic acid has the different effect on the photoinduced free radicals. In particular, in the case of black hair, the concentration of photoinduced free radicals is slightly reduced, whereas in red hair, the disappearance of the triplet in the spectrum is observed, and at the same time, the spectrum becomes a singlet, the intensity of which increases sharply.

Influence of earlobe thickness on near infrared spectroscopy

NASA Astrophysics Data System (ADS)

Jiang, Jingying; Wang, Tianpei; Li, Si; Li, Lin; Liu, Jiajia; Xu, Kexin

2017-03-01

Near-infrared spectroscopy has been recognized as a potential technology for noninvasive blood glucose sensing. However, the detected spectral signal is unstable mainly because of (1) the weak light absorption of glucose itself within NIR range, (2) the influence of temperature and individual differences of biotissue. Our previous results demonstrated that the synergistic effect of both transmittance and reflectance could enhance the strength of the detection signal. In this talk, we design a set of experiments to analyze the effect of earlobe thickness on Near Infrared spectroscopic measurement by using home-made optical fiber probe within the wavelength of 1000-1600nm. Firstly, we made a MC simulation of single-layer skin model and five-layer skin model to get the diffused transmittance spectra and diffused reflectance spectra under different optaical path lengths. And then we obtain the spectra of the earlobes from different volunteers by the same way. The experimental results showed that with the increase of the thickness,the light intensity of diffused transmittance decreases, and the light intensity of diffused reflectance remaines substantially unchanged.

Resting-state EEG study of comatose patients: a connectivity and frequency analysis to find differences between vegetative and minimally conscious states

PubMed Central

Lehembre, Rémy; Bruno, Marie-Aurélie; Vanhaudenhuyse, Audrey; Chatelle, Camille; Cologan, Victor; Leclercq, Yves; Soddu, Andrea; Macq, Benoît; Laureys, Steven; Noirhomme, Quentin

2012-01-01

Summary The aim of this study was to look for differences in the power spectra and in EEG connectivity measures between patients in the vegetative state (VS/UWS) and patients in the minimally conscious state (MCS). The EEG of 31 patients was recorded and analyzed. Power spectra were obtained using modern multitaper methods. Three connectivity measures (coherence, the imaginary part of coherency and the phase lag index) were computed. Of the 31 patients, 21 were diagnosed as MCS and 10 as VS/UWS using the Coma Recovery Scale-Revised (CRS-R). EEG power spectra revealed differences between the two conditions. The VS/UWS patients showed increased delta power but decreased alpha power compared with the MCS patients. Connectivity measures were correlated with the CRS-R diagnosis; patients in the VS/UWS had significantly lower connectivity than MCS patients in the theta and alpha bands. Standard EEG recorded in clinical conditions could be used as a tool to help the clinician in the diagnosis of disorders of consciousness. PMID:22687166

Comparison of HR MAS MR spectroscopic profiles of breast cancer tissue with clinical parameters.

PubMed

Sitter, Beathe; Lundgren, Steinar; Bathen, Tone F; Halgunset, Jostein; Fjosne, Hans E; Gribbestad, Ingrid S

2006-02-01

Breast cancer is the most frequent form of cancer in women and improved diagnostic methods are desirable. Malignant cells have altered metabolism and metabolic mapping might become a tool in cancer diagnostics. High-resolution magic angle spinning (HR MAS) MR spectroscopy of tissue biopsies provides detailed information on metabolic composition. The 600 MHz 1H HR MAS spectra were acquired of breast cancer tissue from 85 patients and adjacent non-involved tissue from 18 of these patients. Tissue specimens were investigated by microscopy after MR analysis. The resulting spectra were examined by three different approaches. Relative intensities of glycerophosphocholine (GPC), phosphocholine (PC) and choline were compared for cancerous and non-involved specimens. Eight metabolites, choline, creatine, beta-glucose, GPC, glycine, myo-inositol, PC and taurine, were quantified from the recorded spectra and compared with tumor histological type and size, patient's lymph node status and tissue composition of sample. The spectra were also compared with tumor histological type and size, lymph node status and tissue composition of samples using principal component analysis (PCA). Tumor samples could be distinguished from non-involved samples (82% sensitivity, 100% specificity) based on relative intensities of signals from GPC, PC and choline in 1H HR MAS spectra. Tissue concentrations of metabolites showed few differences between groups of samples, which can be caused by limitations in the quantification procedure. Choline and glycine concentrations were found to be significantly higher in tumors larger than 2 cm compared with smaller tumors. PCA of MAS spectra from patients with invasive ductal carcinomas indicated a possible prediction of spread to axillary lymph nodes. Metabolite estimates and PCA of MAS spectra were influenced by the percentage of tumor cells in the investigated specimens. 2006 John Wiley & Sons, Ltd.

Incremental laser space weathering of Allende reveals non-lunar like space weathering effects

NASA Astrophysics Data System (ADS)

Gillis-Davis, Jeffrey J.; Lucey, Paul G.; Bradley, John P.; Ishii, Hope A.; Kaluna, Heather M.; Misra, Anumpam; Connolly, Harold C.

2017-04-01

We report findings from a series of laser-simulated space weathering experiments on Allende, a CV3 carbonaceous chondrite. The purpose of these experiments is to understand how spectra of anhydrous C-complex asteroids might vary as a function of micrometeorite bombardment. Four 0.5-gram aliquots of powdered, unpacked Allende meteorite were incrementally laser weathered with 30 mJ pulses while under vacuum. Radiative transfer modeling of the spectra and Scanning Transmission Electron Microscope (STEM) analyses of the samples show lunar-like similarities and differences in response to laser-simulated space weathering. For instance, laser weathered Allende exhibited lunar-like spectral changes. The overall spectra from visible to near infrared (Vis-NIR) redden and darken, and characteristic absorption bands weaken as a function of laser exposure. Unlike lunar weathering, however, the continuum slope between 450-550 nm does not vary monotonically with laser irradiation. Initially, spectra in this region redden with laser irradiation; then, the visible continua become less red and eventually spectrally bluer. STEM analyses of less mature samples confirm submicroscopic iron metal (SMFe) and micron sized sulfides. More mature samples reveal increased dispersal of Fe-Ni sulfides by the laser, which we infer to be the cause for the non-lunar-like changes in spectral behavior. Spectra of laser weathered Allende are a reasonable match to T- or possibly K-type asteroids; though the spectral match with a parent body is not exact. The key take away is, laser weathered Allende looks spectrally different (i.e., darker, and redder or bluer depending on the wavelength region) than its unweathered spectrum. Consequently, connecting meteorites to asteroids using unweathered spectra of meteorites would result in a different parent body than one matched on the basis of weathered spectra. Further, spectra for these laser weathering experiments may provide an explanation for inconsistencies observed in both laboratory (e.g., Hiroi et al., 2003, 2001; Lazzarin et al., 2006; Moroz et al., 2004, 1996; Shingareva et al., 2004) and telescopic data (Lazzarin et al., 2006; Marchi et al., 2006; Nesvorný et al., 2005).

The research of Raman spectra measurement system based on tiled-grating monochromator

NASA Astrophysics Data System (ADS)

Liu, Li-na; Zhang, Yin-chao; Chen, Si-ying; Chen, He; Guo, Pan; Wang, Yuan

2013-09-01

A set of Raman spectrum measurement system, essentially a Raman spectrometer, has been independently designed and accomplished by our research group. This system adopts tiled-grating structure, namely two 50mm × 50mm holographic gratings are tiled to form a big spectral grating. It not only improves the resolution but also reduces the cost. This article outlines the Raman spectroscopy system's composition structure and performance parameters. Then corresponding resolutions of the instrument under different criterions are deduced through experiments and data fitting. The result shows that the system's minimum resolution is up to 0.02nm, equivalent to 0.5cm-1 wavenumber under Rayleigh criterion; and it will be up to 0.007nm, equivalent to 0.19cm-1 wavenumber under Sparrow criterion. Then Raman spectra of CCl4 and alcohol have been obtained by the spectrometer, which agreed with the standard spectrum respectively very well. Finally, we measured the spectra of the alcohol solutions with different concentrations and extracted the intensity of characteristic peaks from smoothed spectra. Linear fitting between intensity of characteristic peaks and alcohol solution concentrations has been made. And the linear correlation coefficient is 0.96.

Phase Acrobatics: The Influence of Excitonic Resonance and Gold Nonresonant Background on Heterodyne-Detected Vibrational Sum Frequency Generation Emission.

PubMed

Rich, Christopher C; Lindberg, Kathryn A; Krummel, Amber T

2017-04-06

We show how heterodyne-detected vibrational sum frequency generation (HD-VSFG) spectroscopy can discriminate between the excitonic and monomeric properties of a helical, nanotube molecular aggregate by monitoring the phase of the VSFG emission associated with different polarization configurations. By keeping track of the "phase acrobatics" associated with the added phase of the nonresonant SFG emission of gold as well as that of the double-resonance conditions achieved when the SF frequency is resonant with an electronic exciton transition, we discover that for aggregates of tetra(sulfonatophenyl)porphyrin (TSPP) the PPP-polarized spectra exhibit double-resonance conditions while SSP-polarized spectra exhibit resonance only with the ground-state vibration. Along with observed shifts in the vibrational frequency, intensity differences, and sign flips in the imaginary second-order susceptibility, χ s,Im (2) , we conclude that PPP-polarized HD-VSFG spectra reflect the delocalized, excitonic nature of the molecular aggregate, while the SSP-polarized HD-VSFG spectra measure the localized, monomeric nature of the molecular subunits. It is implied from this study that HD-VSFG spectroscopy can be uniquely utilized to measure the excitonic and monomeric properties associated with molecular assemblies for a single sample.

Spectroscopic diagnosis of laryngeal carcinoma using near-infrared Raman spectroscopy and random recursive partitioning ensemble techniques.

PubMed

Teh, Seng Khoon; Zheng, Wei; Lau, David P; Huang, Zhiwei

2009-06-01

In this work, we evaluated the diagnostic ability of near-infrared (NIR) Raman spectroscopy associated with the ensemble recursive partitioning algorithm based on random forests for identifying cancer from normal tissue in the larynx. A rapid-acquisition NIR Raman system was utilized for tissue Raman measurements at 785 nm excitation, and 50 human laryngeal tissue specimens (20 normal; 30 malignant tumors) were used for NIR Raman studies. The random forests method was introduced to develop effective diagnostic algorithms for classification of Raman spectra of different laryngeal tissues. High-quality Raman spectra in the range of 800-1800 cm(-1) can be acquired from laryngeal tissue within 5 seconds. Raman spectra differed significantly between normal and malignant laryngeal tissues. Classification results obtained from the random forests algorithm on tissue Raman spectra yielded a diagnostic sensitivity of 88.0% and specificity of 91.4% for laryngeal malignancy identification. The random forests technique also provided variables importance that facilitates correlation of significant Raman spectral features with cancer transformation. This study shows that NIR Raman spectroscopy in conjunction with random forests algorithm has a great potential for the rapid diagnosis and detection of malignant tumors in the larynx.

Mixture quantification using PLS in plastic scintillation measurements.

PubMed

Bagán, H; Tarancón, A; Rauret, G; García, J F

2011-06-01

This article reports the capability of plastic scintillation (PS) combined with multivariate calibration (Partial least squares; PLS) to detect and quantify alpha and beta emitters in mixtures. While several attempts have been made with this purpose in mind using liquid scintillation (LS), no attempt was done using PS that has the great advantage of not producing mixed waste after the measurements are performed. Following this objective, ternary mixtures of alpha and beta emitters ((241)Am, (137)Cs and (90)Sr/(90)Y) have been quantified. Procedure optimisation has evaluated the use of the net spectra or the sample spectra, the inclusion of different spectra obtained at different values of the Pulse Shape Analysis parameter and the application of the PLS1 or PLS2 algorithms. The conclusions show that the use of PS+PLS2 applied to the sample spectra, without the use of any pulse shape discrimination, allows quantification of the activities with relative errors less than 10% in most of the cases. This procedure not only allows quantification of mixtures but also reduces measurement time (no blanks are required) and the application of this procedure does not require detectors that include the pulse shape analysis parameter. Copyright © 2011 Elsevier Ltd. All rights reserved.

Laser induced fluorescence of dental caries

NASA Technical Reports Server (NTRS)

Albin, S.; Byvik, C. E.; Buoncristiani, A. M.

1988-01-01

Significant differences between the optical spectra taken from sound regions of teeth and carious regions have been observed. These differences appear both in absorption and in laser induced fluorescence spectra. Excitation by the 488 nm line of an argon ion laser beam showed a peak in the emission intensity around 553 nm for the sound dental material while the emission peak from the carious region was red-shifted by approximately 40 nm. The relative absorption of carious region was significantly higher at 488 nm; however its fluorescence intensity peak was lower by an order of magnitude compared to the sound tooth. Implications of these results for a safe, reliable and early detection of dental caries are discussed.

Transport properties of electrons in fractal magnetic-barrier structures

NASA Astrophysics Data System (ADS)

Sun, Lifeng; Fang, Chao; Guo, Yong

2010-09-01

Quantum transport properties in fractal magnetically modulated structures are studied by the transfer-matrix method. It is found that the transmission spectra depend sensitively not only on the incident energy and the direction of the wave vector but also on the stage of the fractal structures. Resonance splitting, enhancement, and position shift of the resonance peaks under different magnetic modulation are observed at four different fractal stages, and the relationship between the conductance in the fractal structure and magnetic modulation is also revealed. The results indicate the spectra of the transmission can be considered as fingerprints for the fractal structures, which show the subtle correspondence between magnetic structures and transport behaviors.

The vibrational spectrum of the hydrated alanine-leucine peptide in the amide region from IR experiments and first principles calculations

NASA Astrophysics Data System (ADS)

Hassan, Irtaza; Donati, Luca; Stensitzki, Till; Keller, Bettina G.; Heyne, Karsten; Imhof, Petra

2018-04-01

We have combined infrared (IR) experiments with molecular dynamics (MD) simulations in solution at finite temperature to analyse the vibrational signature of the small floppy peptide Alanine-Leucine. IR spectra computed from first-principles MD simulations exhibit no distinct differences between conformational clusters of α -helix or β -sheet-like folds with different orientations of the bulky leucine side chain. All computed spectra show two prominent bands, in good agreement with the experiment, that are assigned to the stretch vibrations of the carbonyl and carboxyl group, respectively. Variations in band widths and exact maxima are likely due to small fluctuations in the backbone torsion angles.

Identification of gamma-irradiated fruit juices by EPR spectroscopy

NASA Astrophysics Data System (ADS)

Aleksieva, K. I.; Dimov, K. G.; Yordanov, N. D.

2014-10-01

The results of electron paramagnetic resonance (EPR) study on commercially available juices from various fruits and different fruit contents: 25%, 40%, 50%, and 100%, homemade juices, nectars and concentrated fruit syrups, before and after gamma-irradiation are reported. In order to remove water from non- and irradiated samples all juices and nectars were filtered; the solid residue was washed with alcohol and dried at room temperature. Only concentrated fruit syrups were dried for 60 min at 40 °C in a standard laboratory oven. All samples under study show a singlet EPR line with g=2.0025 before irradiation with exception of concentrated fruit syrups, which are EPR silent. Irradiation of juice samples gives rise to complex EPR spectra which gradually transferred to "cellulose-like" EPR spectrum from 25% to 100% fruit content. Concentrated fruit syrups show typical "sugar-like" spectra due to added saccharides. All EPR spectra are characteristic and can prove radiation treatment. The fading kinetics of radiation-induced EPR signals were studied for a period of 60 days after irradiation.

Vapor-phase infrared spectroscopy on solid organic compounds with a pulsed resonant photoacoustic detection scheme

NASA Astrophysics Data System (ADS)

Bartlome, Richard; Fischer, Cornelia; Sigrist, Markus W.

2005-08-01

There is a great need for a low cost and sensitive method to measure infrared spectra of solid organic compounds in the gas phase. To record such spectra, we propose an optical parametric generator-based photoacoustic spectrometer, which emits in the mid-infrared fingerprint region between 3 and 4 microns. In this system, the sample is heated in a vessel before entering a home built photoacoustic cell, where the gaseous molecules are excited by a tunable laser source with a frequency repetition rate that matches the first longitudinal resonance frequency of the photocaoustic cell. In a first phase, we have focused on low-melting point stimulants such as Nikethamide, Mephentermine sulfate, Methylephedrine, Ephedrine and Pseudoephedrine. The vapor-phase spectra of these doping substances were measured between 2800 and 3100 cm-1, where fundamental C-H stretching vibrations take place. Our spectra show notable differences with commercially available condensed phase spectra. Our scheme enables to measure very low vapor pressures of low-melting point (<160 °C) solid organic compounds. Furthermore, the optical resolution of 8 cm-1 is good enough to distinguish closely related chemical structures such as the Ephedra alkaloids Ephedrine and Methylephedrine, but doesn't allow to differentiate diastereoisomeric pairs such as Ephedrine and Pseudoephedrine, two important neurotransmitters which reveal different biological activities. Therefore, higher resolution and a system capable of measuring organic compounds with higher melting points are required.

Effective temperatures and radiation spectra for a higher-dimensional Schwarzschild-de Sitter black hole

NASA Astrophysics Data System (ADS)

Kanti, P.; Pappas, T.

2017-07-01

The absence of a true thermodynamical equilibrium for an observer located in the causal area of a Schwarzschild-de Sitter spacetime has repeatedly raised the question of the correct definition of its temperature. In this work, we consider five different temperatures for a higher-dimensional Schwarzschild-de Sitter black hole: the bare T0, the normalized TBH, and three effective ones given in terms of both the black-hole and cosmological horizon temperatures. We find that these five temperatures exhibit similarities but also significant differences in their behavior as the number of extra dimensions and the value of the cosmological constant are varied. We then investigate their effect on the energy emission spectra of Hawking radiation. We demonstrate that the radiation spectra for the normalized temperature TBH—proposed by Bousso and Hawking over twenty years ago—leads to the dominant emission curve, while the other temperatures either support a significant emission rate only in a specific Λ regime or have their emission rates globally suppressed. Finally, we compute the bulk-over-brane emissivity ratio and show that the use of different temperatures may lead to different conclusions regarding the brane or bulk dominance.

Deep sub-threshold ϕ production in Au+Au collisions

NASA Astrophysics Data System (ADS)

Adamczewski-Musch, J.; Arnold, O.; Behnke, C.; Belounnas, A.; Belyaev, A.; Berger-Chen, J. C.; Biernat, J.; Blanco, A.; Blume, C.; Böhmer, M.; Bordalo, P.; Chernenko, S.; Chlad, L.; Deveaux, C.; Dreyer, J.; Dybczak, A.; Epple, E.; Fabbietti, L.; Fateev, O.; Filip, P.; Fonte, P.; Franco, C.; Friese, J.; Fröhlich, I.; Galatyuk, T.; Garzón, J. A.; Gernhäuser, R.; Golubeva, M.; Greifenhagen, R.; Guber, F.; Gumberidze, M.; Harabasz, S.; Heinz, T.; Hennino, T.; Hlavac, S.; Höhne, C.; Holzmann, R.; Ierusalimov, A.; Ivashkin, A.; Kämpfer, B.; Karavicheva, T.; Kardan, B.; Koenig, I.; Koenig, W.; Kolb, B. W.; Korcyl, G.; Kornakov, G.; Kotte, R.; Kühn, W.; Kugler, A.; Kunz, T.; Kurepin, A.; Kurilkin, A.; Kurilkin, P.; Ladygin, V.; Lalik, R.; Lapidus, K.; Lebedev, A.; Lopes, L.; Lorenz, M.; Mahmoud, T.; Maier, L.; Mangiarotti, A.; Markert, J.; Maurus, S.; Metag, V.; Michel, J.; Mihaylov, D. M.; Morozov, S.; Müntz, C.; Münzer, R.; Naumann, L.; Nowakowski, K. N.; Palka, M.; Parpottas, Y.; Pechenov, V.; Pechenova, O.; Petukhov, O.; Pietraszko, J.; Przygoda, W.; Ramos, S.; Ramstein, B.; Reshetin, A.; Rodriguez-Ramos, P.; Rosier, P.; Rost, A.; Sadovsky, A.; Salabura, P.; Scheib, T.; Schuldes, H.; Schwab, E.; Scozzi, F.; Seck, F.; Sellheim, P.; Siebenson, J.; Silva, L.; Sobolev, Yu. G.; Spataro, S.; Ströbele, H.; Stroth, J.; Strzempek, P.; Sturm, C.; Svoboda, O.; Szala, M.; Tlusty, P.; Traxler, M.; Tsertos, H.; Usenko, E.; Wagner, V.; Wendisch, C.; Wiebusch, M. G.; Wirth, J.; Zanevsky, Y.; Zumbruch, P.; Hades Collaboration

2018-03-01

We present data on charged kaons (K±) and ϕ mesons in Au(1.23A GeV)+Au collisions. It is the first simultaneous measurement of K- and ϕ mesons in central heavy-ion collisions below a kinetic beam energy of 10A GeV. The ϕ /K- multiplicity ratio is found to be surprisingly high with a value of 0.52 ± 0.16 and shows no dependence on the centrality of the collision. Consequently, the different slopes of the K+ and K- transverse-mass spectra can be explained solely by feed-down, which substantially softens the spectra of K- mesons. Hence, in contrast to the commonly adapted argumentation in literature, the different slopes do not necessarily imply diverging freeze-out temperatures of K+ and K- mesons caused by different couplings to baryons.

Fluorescent bovine serum albumin interacting with the antitussive quencher dextromethorphan: a spectroscopic insight.

PubMed

Durgannavar, Amar K; Patgar, Manjanath B; Nandibewoor, Sharanappa T; Chimatadar, Shivamurti A

2016-05-01

The interaction of dextromethorphan hydrobromide (DXM) with bovine serum albumin (BSA) is studied by using fluorescence spectra, UV-vis absorption, synchronous fluorescence spectra (SFS), 3D fluorescence spectra, Fourier transform infrared (FTIR) spectroscopy and circular dichroism under simulated physiological conditions. DXM effectively quenched the intrinsic fluorescence of BSA. Values of the binding constant, K(A), are 7.159 × 10(3), 9.398 × 10(3) and 16.101 × 10(3)  L/mol; the number of binding sites, n, and the corresponding thermodynamic parameters ΔG°, ΔH° and ΔS° between DXM and BSA were calculated at different temperatures. The interaction between DXM and BSA occurs through dynamic quenching and the effect of DXM on the conformation of BSA was analyzed using SFS. The average binding distance, r, between the donor (BSA) and acceptor (DXM) was determined based on Förster's theory. The results of fluorescence spectra, UV-vis absorption spectra and SFS show that the secondary structure of the protein has been changed in the presence of DXM. Copyright © 2015 John Wiley & Sons, Ltd.

Experimental Investigation of Spectra of Dynamical Maps and their Relation to non-Markovianity

NASA Astrophysics Data System (ADS)

Yu, Shang; Wang, Yi-Tao; Ke, Zhi-Jin; Liu, Wei; Meng, Yu; Li, Zhi-Peng; Zhang, Wen-Hao; Chen, Geng; Tang, Jian-Shun; Li, Chuan-Feng; Guo, Guang-Can

2018-02-01

The spectral theorem of von Neumann has been widely applied in various areas, such as the characteristic spectral lines of atoms. It has been recently proposed that dynamical evolution also possesses spectral lines. As the most intrinsic property of evolution, the behavior of these spectra can, in principle, exhibit almost every feature of this evolution, among which the most attractive topic is non-Markovianity, i.e., the memory effects during evolution. Here, we develop a method to detect these spectra, and moreover, we experimentally examine the relation between the spectral behavior and non-Markovianity by engineering the environment to prepare dynamical maps with different non-Markovian properties and then detecting the dynamical behavior of the spectral values. These spectra will lead to a witness for essential non-Markovianity. We also experimentally verify another simplified witness method for essential non-Markovianity. Interestingly, in both cases, we observe the sudden transition from essential non-Markovianity to something else. Our work shows the role of the spectra of evolution in the studies of non-Makovianity and provides the alternative methods to characterize non-Markovian behavior.

Spherically symmetric, expanding, non-LTE model atmospheres for novae during their early stages

NASA Technical Reports Server (NTRS)

Hauschildt, P. H.; Wehrse, R.; Starrfield, S.; Shaviv, G.

1992-01-01

In the continuum and line-blanketed models presented here, nova atmospheres are characterized by a very slow decrease of density with increasing radius. This feature leads to very large geometrical extensions so that there are large temperature differences between the inner and outer parts of the line-forming regions. The theoretical spectra show a large IR excess and a small Balmer jump which may be either in absorption or in emission. For the parameters considered (effective temperature of about 10 exp 4 K, L = 2 x 10 exp 4 solar luminosities, outer boundary density of about 3 x 10 exp -15 g cm exp -3, mass-loss rate of 10 exp -5 solar masses/yr), most lines are in absorption. The effects of changes in the abundances of the heavy elements on the emergent spectra are discussed. The strong unidentified features observed in ultraviolet spectra of novae are found in actuality to be regions of transparency within the Fe 'forest'. Ultraviolet spectra obtained from the IUE archives are displayed, and spectral synthesis of these spectra is done using the theoretical atmospheres.

Pattern recognition and classification of vibrational spectra by artificial neural networks

NASA Astrophysics Data System (ADS)

Yang, Husheng

1999-10-01

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

Differentiation of Asian ginseng, American ginseng and Notoginseng by Fourier transform infrared spectroscopy combined with two-dimensional correlation infrared spectroscopy

NASA Astrophysics Data System (ADS)

Lu, Guang-hua; Zhou, Qun; Sun, Su-qin; Leung, Kelvin Sze-yin; Zhang, Hao; Zhao, Zhong-zhen

2008-07-01

The herbal materials of Asian ginseng (the root of Panax ginseng), American ginseng (the root of Panax quinquefolius) and Notoginseng (the root of Panax notoginseng) were differentiated by conventional Fourier transform infrared spectroscopy (1D-FTIR) and two-dimensional (2D) correlation FTIR applying a thermal perturbation. Altogether 30 samples were collected and analyzed. Their entire 1D-FTIR spectra in the range of 4000-400 cm -1 and 2D-FTIR spectra in the region of 850-1530 cm -1 were generally similar based on the peaks position and intensities. This indicated the chemical constituents in these species of herbs were not distinctively different. However, variation in peak intensity were observed at about 1640 cm -1, 1416 cm -1, 1372 cm -1 and 1048 cm -1 in the 1D-FTIR spectra among these species for their ease differentiation. Clustering analysis of 1D-FTIR showed that these species located in different clusters. Much difference in their second derivative FTIR pattern among the three species also provided information for easy differentiation. These species of herbs were further identified based on the positions and intensities of relatively strong auto-peaks, positive or negative cross-peaks in their 2D-FTIR spectra. The findings provide a rapid and new operational procedure for the differentiation of these notable herbs. The visual and colorful 2D-FTIR spectra can provide dynamic structural information of chemical components in analyte and demonstrated as a powerful and useful approach for herbs identification.

Synthesis of K2SiF6:Mn4+ phosphor for LED lamp

NASA Astrophysics Data System (ADS)

Takarkhede, M. G.; Patil, R. R.; Moharil, S. V.; Joshi, C. P.; Talewar, Rupesh

2018-05-01

Now a days red emitting Mn4+ activated dialkali fluorosilicate phosphors have found applications in solid state lighting and displays. In this paper we describe development of K2SiF6 phosphor doped with Mn synthesized by simple method using Si metal powder with addition of oxidizing agent KMnO4. The photoluminescence spectra of K2SiF6:Mn show that emission is in the red region. In addition to this we studied LED spectra by coating the LED with phosphor mixed in different proportions with epoxy.

Finite temperature magnon spectra in yttrium iron garnet from a mean field approach in a tight-binding model

NASA Astrophysics Data System (ADS)

Shen, Ka

2018-04-01

We study magnon spectra at finite temperature in yttrium iron garnet using a tight-binding model with nearest-neighbor exchange interaction. The spin reduction due to thermal magnon excitation is taken into account via the mean field approximation to the local spin and is found to be different at two sets of iron atoms. The resulting temperature dependence of the spin wave gap shows good agreement with experiment. We find that only two magnon modes are relevant to the ferromagnetic resonance.

[Study on the TLC-SERS of sulfamethoxazole].

PubMed

Zhang, Jin-Zhi; Wang, Yuan; Chen, Xiang-Ming

2006-08-01

The spectra of sulfamethoxazole, the efficient ingredient of sulfanilamide-like medicine, were investigated by combining the TLC and FT-Raman spectroscopy using the surface enhanced Raman spectroscopy technique. The result indicatesthat the main vibrant characteristic spectral band can be obtained by TLC in a samples of just about 1 microg. The difference between the compound sulfamethoxazole and the corresponding spectra picture is analyzed. The analysis shows that the method of combining TLC and FT-Raman spectroscopy by the SERS is practical and advantageous in the highly sensitive measurement of the chemical ingredient in medicine.

Dissecting ion-specific dielectric spectra of sodium-halide solutions into solvation water and ionic contributions.

PubMed

Rinne, Klaus F; Gekle, Stephan; Netz, Roland R

2014-12-07

Using extensive equilibrium molecular dynamics simulations we determine the dielectric spectra of aqueous solutions of NaF, NaCl, NaBr, and NaI. The ion-specific and concentration-dependent shifts of the static dielectric constants and the dielectric relaxation times match experimental results very well, which serves as a validation of the classical and non-polarizable ionic force fields used. The purely ionic contribution to the dielectric response is negligible, but determines the conductivity of the salt solutions. The ion-water cross correlation contribution is negative and reduces the total dielectric response by about 5%-10% for 1 M solutions. The dominating water dielectric response is decomposed into different water solvation shells and ion-pair configurations, by this the spectral blue shift and the dielectric decrement of salt solutions with increasing salt concentration is demonstrated to be primarily caused by first-solvation shell water. With rising salt concentration the simulated spectra show more pronounced deviations from a single-Debye form and can be well described by a Cole-Cole fit, in quantitative agreement with experiments. Our spectral decomposition into ionic and different water solvation shell contributions does not render the individual contributions more Debye-like, this suggests the non-Debye-like character of the dielectric spectra of salt solutions not to be due to the superposition of different elementary relaxation processes with different relaxation times. Rather, the non-Debye-like character is likely to be an inherent spectral signature of solvation water around ions.

Raman spectroscopy of the mineral rhodonite.

PubMed

Mills, Stuart J; Frost, Ray L; Kloprogge, J Theo; Weier, Matt L

2005-11-01

The mineral rhodonite an orthosilicate has been characterised by Raman spectroscopy. The Raman spectra of three rhodonites from Broken Hill, Pachapaqui and Franklin were compared and found to be similar. The spectra are characterised by an intense band at around 1000 cm(-1) assigned to the nu(1) symmetric stretching mode and three bands at 989, 974 and 936 cm(-1) assigned to the nu(3) antisymmetric stretching modes of the SiO(4) units. An intense band at around 667 cm(-1) was assigned to the nu(4) bending mode and showed additional bands exhibiting loss of degeneracy of the SiO(4) units. The low wave number region of rhodonite is complex. A strong band at 421.9 cm(-1) is attributed to the nu(2) bending mode. The spectra of the three rhodonite mineral samples are similar but subtle differences are observed. It is proposed that these differences depend upon the cationic substitution of Mn by Ca and/or Fe(2+) and Mg.

An infrared and Raman spectroscopic study of natural zinc phosphates.

PubMed

Frost, Ray L

2004-06-01

Zinc phosphates are important in the study of the phosphatisation of metals. Raman spectroscopy in combination with infrared spectroscopy has been used to characterise the zinc phosphate minerals. The minerals may be characterised by the patterns of the hydroxyl stretching vibrations in both the Raman and infrared spectra. Spencerite is characterised by a sharp Raman band at 3516 cm(-1) and tarbuttite by a single band at 3446 cm(-1). The patterns of the Raman spectra of the hydroxyl stretching region of hopeite and parahopeite are different in line with their differing crystal structures. The Raman spectrum of the PO4 stretching region shows better band separated peaks than the infrared spectra which consist of a complex set of overlapping bands. The position of the PO4 symmetric stretching mode can be used to identify the zinc phosphate mineral. It is apparent that Raman spectroscopy lends itself to the fundamental study of the evolution of zinc phosphate films.

X-Ray Absorption Spectra of Amorphous Ices from GW Quasiparticle Calculation

NASA Astrophysics Data System (ADS)

Kong, Lingzhu; Car, Roberto

2013-03-01

We use a GW approach[2] to compute the x-ray absorption spectra of model low- and high-density amorphous ice structures(LDA and HDA)[3]. We include the structural effects of quantum zero point motion using colored-noise Langevin molecular dynamics[4]. The calculated spectra differences in the main and post edge region between LDA and HDA agree well with experimental observations. We attribute these differences to the presence of interstitial molecules within the first coordination shell range in HDA. This assignment is further supported by a calculation of the spectrum of ice VIII, a high-pressure structure that maximizes the number of interstitial molecules and, accordingly, shows a much weaker post-edge feature. We further rationalize the spectral similarity between HDA and liquid water, and between LDA and ice Ih in terms of the respective similarities in the H-bond network topology and bond angle distributions. Supported by grants DOE-DE-SC0005180, DOE DE-SC0008626 and NSF-CHE-0956500.

Emission from water vapor and absorption from other gases at 5-7.5 μm in Spitzer-IRS Spectra Of Protoplanetary Disks

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

Sargent, B. A.; Forrest, W.; Watson, Dan M.

We present spectra of 13 T Tauri stars in the Taurus-Auriga star-forming region showing emission in Spitzer Space Telescope Infrared Spectrograph 5-7.5 μm spectra from water vapor and absorption from other gases in these stars' protoplanetary disks. Seven stars' spectra show an emission feature at 6.6 μm due to the ν{sub 2} = 1-0 bending mode of water vapor, with the shape of the spectrum suggesting water vapor temperatures >500 K, though some of these spectra also show indications of an absorption band, likely from another molecule. This water vapor emission contrasts with the absorption from warm water vapor seenmore » in the spectrum of the FU Orionis star V1057 Cyg. The other 6 of the 13 stars have spectra showing a strong absorption band, peaking in strength at 5.6-5.7 μm, which for some is consistent with gaseous formaldehyde (H{sub 2}CO) and for others is consistent with gaseous formic acid (HCOOH). There are indications that some of these six stars may also have weak water vapor emission. Modeling of these stars' spectra suggests these gases are present in the inner few AU of their host disks, consistent with recent studies of infrared spectra showing gas in protoplanetary disks.« less

Photoluminescence properties of polystyrene-hosted fluorophore thin films

NASA Astrophysics Data System (ADS)

Chakraborty, Subha; Harris, Katherine; Huang, Mengbing

2016-12-01

We report on a photo-luminescence study of four different fluorophores: Coumarin 6, 2,5-Diphenyloxazole (PPO), 1,4-Bis(5-phenyl-2-oxazolyl)benzene (POPOP) and Para-terpehnyl (PTP), doped in a polystyrene-based thin film. All of the samples are prepared by spin coating from a non-polar polymer solution at various concentrations. Their emission spectra and transient properties are characterized by photoluminescence measurements. Red-shifts in the emission spectra are observed for all four types of fluorophores as their concentration increases. We explain this phenomenon based on concentration dependence of solvatochromic effects and the results show good agreement with existing literature. We also show that the singlet-singlet annihilation processes are possibly a prevalent mechanism in the high concentration regime that affects the steady state and transient emission characteristics of the fluors. With the exception of PTP, photoluminescence quenching occurs as the fluorophore concentration in the polymer is increased. Rate equations for excited state decay mechanisms are analysed by considering different radiative and non-radiative energy transfer mechanisms. The results show consistency with our experimental observations. PTP shows the best photoluminescence results as an efficient fluor in the thin film, whereas PPO shows the strongest concentration dependent quenching and an anomalous lifetime distribution.

Comparative study between recent methods manipulating ratio spectra and classical methods based on two-wavelength selection for the determination of binary mixture of antazoline hydrochloride and tetryzoline hydrochloride.

PubMed

Abdel-Halim, Lamia M; Abd-El Rahman, Mohamed K; Ramadan, Nesrin K; El Sanabary, Hoda F A; Salem, Maissa Y

2016-04-15

A comparative study was developed between two classical spectrophotometric methods (dual wavelength method and Vierordt's method) and two recent methods manipulating ratio spectra (ratio difference method and first derivative of ratio spectra method) for simultaneous determination of Antazoline hydrochloride (AN) and Tetryzoline hydrochloride (TZ) in their combined pharmaceutical formulation and in the presence of benzalkonium chloride as a preservative without preliminary separation. The dual wavelength method depends on choosing two wavelengths for each drug in a way so that the difference in absorbance at those two wavelengths is zero for the other drug. While Vierordt's method, is based upon measuring the absorbance and the absorptivity values of the two drugs at their λ(max) (248.0 and 219.0 nm for AN and TZ, respectively), followed by substitution in the corresponding Vierordt's equation. Recent methods manipulating ratio spectra depend on either measuring the difference in amplitudes of ratio spectra between 255.5 and 269.5 nm for AN and 220.0 and 273.0 nm for TZ in case of ratio difference method or computing first derivative of the ratio spectra for each drug then measuring the peak amplitude at 250.0 nm for AN and at 224.0 nm for TZ in case of first derivative of ratio spectrophotometry. The specificity of the developed methods was investigated by analyzing different laboratory prepared mixtures of the two drugs. All methods were applied successfully for the determination of the selected drugs in their combined dosage form proving that the classical spectrophotometric methods can still be used successfully in analysis of binary mixture using minimal data manipulation rather than recent methods which require relatively more steps. Furthermore, validation of the proposed methods was performed according to ICH guidelines; accuracy, precision and repeatability are found to be within the acceptable limits. Statistical studies showed that the methods can be competitively applied in quality control laboratories. Copyright © 2016 Elsevier B.V. All rights reserved.

An analysis of modern pollen rain from the Maya lowlands of northern Belize

USGS Publications Warehouse

Bhattacharya, T.; Beach, T.; Wahl, D.

2011-01-01

In the lowland Maya area, pollen records provide important insights into the impact of past human populations and climate change on tropical ecosystems. Despite a long history of regional paleoecological research, few studies have characterized the palynological signatures of lowland ecosystems, a fact which lowers confidence in ecological inferences made from palynological data. We sought to verify whether we could use pollen spectra to reliably distinguish modern ecosystem types in the Maya lowlands of Central America. We collected 23 soil and sediment samples from eight ecosystem types, including upland, riparian, secondary, and swamp (bajo) forests; pine savanna; and three distinct wetland communities. We analyzed pollen spectra with non-metric multidimensional scaling (NMDS), and found significant compositional differences in ecosystem types' pollen spectra. Forested sites had spectra dominated by Moraceae/Urticaceae pollen, while non-forested sites had significant portions of Poaceae, Asteraceae, and Amaranthaceae pollen. Upland, bajo, and riparian forest differed in representation of Cyperaceae, Bactris-type, and Combretaceae/Melastomataceae pollen. High percentages of pine (Pinus), oak (Quercus), and the presence of Byrsonima characterized pine savanna. Despite its limited sample size, this study provides one of the first statistical analyses of modern pollen rain in the Maya lowlands. Our results show that pollen assemblages can accurately reflect differences between ecosystem types, which may help refine interpretations of pollen records from the Maya area. ?? 2010 Elsevier B.V.

Spectral characteristics of caries-related autofluorescence spectra and their use for diagnosis of caries stage

NASA Astrophysics Data System (ADS)

Son, Sung-Ae; Jung, Kyeong-Hoon; Ko, Ching-Chang; Kwon, Yong Hoon

2016-01-01

The purpose of the present study was to identify factors useful for diagnosis of the caries stage from laser-induced autofluorescence (AF) spectra. Affected teeth were accurately staged and allocated to four groups: sound, stage II, stage III, or stage IV. A 405-nm laser was used to produce AF spectra. The spectrum factors analyzed were spectrum slope at 550 to 600 nm, spectral area from 500 and 590 nm, and intensity ratio of peaks 625 and 667 nm (625/667 nm). DIAGNOdent was used as control measurement. AF spectra of sound teeth had a peak near 500 nm followed by a smooth decline to 800 nm. As caries progressed, some specimens in stages II to IV showed one or two peak(s) near 625 and 667 nm. Slopes at 550 to 600 nm and areas under the curve at 500 to 590 nm were significantly different (p<0.001) for each stage. Two-peak ratios were also significantly different (p<0.001) except for stage III and stage IV. DIAGNOdent readings for sound and stage II and stage III and IV were not significantly different. Among the studied factors, the spectrum slope at 550 to 600 nm and area under curve at 500 to 590 nm could be useful treatment decision-making tools for carious lesions.

Tunable absorption resonances in the ultraviolet for InP nanowire arrays.

PubMed

Aghaeipour, Mahtab; Anttu, Nicklas; Nylund, Gustav; Samuelson, Lars; Lehmann, Sebastian; Pistol, Mats-Erik

2014-11-17

The ability to tune the photon absorptance spectrum is an attracting way of tailoring the response of devices like photodetectors and solar cells. Here, we measure the reflectance spectra of InP substrates patterned with arrays of vertically standing InP nanowires. Using the reflectance spectra, we calculate and analyze the corresponding absorptance spectra of the nanowires. We show that we can tune absorption resonances for the nanowire arrays into the ultraviolet by decreasing the diameter of the nanowires. When we compare our measurements with electromagnetic modeling, we generally find good agreement. Interestingly, the remaining differences between modeled and measured spectra are attributed to a crystal-phase dependence in the refractive index of InP. Specifically, we find indication of significant differences in the refractive index between the modeled zinc-blende InP nanowires and the measured wurtzite InP nanowires in the ultraviolet. We believe that such crystal-phase dependent differences in the refractive index affect the possibility to excite optical resonances in the large wavelength range of 345 < λ < 390 nm. To support this claim, we investigated how resonances in nanostructures can be shifted in wavelength by geometrical tuning. We find that dispersion in the refractive index can dominate over geometrical tuning and stop the possibility for such shifting. Our results open the door for using crystal-phase engineering to optimize the absorption in InP nanowire-based solar cells and photodetectors.

The color(s) of human hair--forensic hair analysis with SpectraCube.

PubMed

Birngruber, Christoph; Ramsthaler, Frank; Verhoff, Marcel A

2009-03-10

Human hair is among the most common kind of evidence secured at crime scenes. Although DNA analysis through STR-typing is possible in principle, it is not very promising for telogenic hair or single hairs. For the mixed traces frequently found in practice, composed of different hair from an unknown number of individuals, mtDNA sequencing of each individual hair seems to be the only possible, even if technically elaborate, solution. If it were possible to pool all hair belonging to an individual prior to DNA analysis, then this effort could not only be reduced, but the number of hair for an STR-approach could also be increased. Although it is possible to examine hair microscopically, this method must be considered unsuitable for pooling, since the results depend strongly on examiner experience, and the hair cannot always be correctly attributed to an individual. The goal of this study was to develop an objective non-DNA-contaminative pooling method for hair. To this end, the efficacy of spectral imaging as a method of obtaining information--beyond that obtained from a purely microscopic and morphological approach--for the identification of individuals was investigated. Three hairs each from 25 test persons (female: 18; male: 7) were examined with a SpectraCube-System and a light microscope. Six spectra were calculated for each hair, and the hairs from each individual were not only compared to each other, but also to those of the other individuals. From a forensic vantage, the examination showed, in particular, that individuals, whose hair could not be distinguished on the basis of morphology, could also not be accurately distinguished with the SpectraCube. The intra-individual differences were, in part, greater than the inter-individual differences. Altogether, the study shows that a person's hair color, as perceived, is composed of many naturally different, individual colors.

Structural changes that occur upon photolysis of the Fe(II)a3 - CO complex in the cytochrome ba3-oxidase of Thermus thermophilus: A combined X-ray crystallographic and infrared spectral study demonstrates CO binding to CuB

PubMed Central

Liu, Bin; Zhang, Yang; Sage, J. Timothy; Soltis, S. Michael; Doukov, Tzanko; Chen, Ying; Stout, C. David; Fee, James A.

2012-01-01

The purpose of the work was to provide a crystallographic demonstration of the venerable idea that CO photolyzed from ferrous heme-a3 moves to the nearby cuprous ion in the cytochrome c oxidases. Crystal structures of CO-bound cytochrome ba3-oxidase from Thermus thermophilus, determined at ~ 2.8 – 3.2 Å resolution, reveal a Fe-C distance of ~2.0 Å, a Cu-O distance of 2.4 Å and a Fe-C-O angle of ~126°. Upon photodissociation at 100 K, X-ray structures indicate loss of Fea3-CO and appearance of CuB-CO having a Cu-C distance of ~1.9 Å and an O-Fe distance of ~2.3 Å. Absolute FTIR spectra recorded from single crystals of reduced ba3–CO that had not been exposed to X-ray radiation, showed several peaks around 1975 cm−1; after photolysis at 100 K, the absolute FTIR spectra also showed a significant peak at 2050 cm−1. Analysis of the “light’ minus ‘dark’ difference spectra showed four very sharp CO stretching bands at 1970 cm−1, 1977 cm−1, 1981 cm−1, and 1985 cm−1, previously assigned to the Fea3-CO complex, and a significantly broader CO stretching band centered at ~2050 cm−1, previously assigned to the CO stretching frequency of CuB bound CO. As expected for light propagating along the tetragonal axis of the P43212 space group, the single crystal spectra exhibit negligible dichroism. Absolute FTIR spectrometry of a CO-laden ba3 crystal, exposed to an amount of X-ray radiation required to obtain structural data sets before FTIR characterization, showed a significant signal due to photogenerated CO2 at 2337 cm−1 and one from traces of CO at 2133 cm−1; while bands associated with CO bound to either Fea3 or to CuB in “light” minus “dark” FTIR difference spectra shifted and broadened in response to X-ray exposure. In spite of considerable radiation damage to the crystals, both X-ray analysis at 2.8 and 3.2 Å and FTIR spectra support the long-held position that photolysis of Fea3-CO in cytochrome c oxidases leads to significant trapping of the CO on the CuB atom; Fea3 and CuB ligation, at the resolutions reported here, are otherwise unaltered. PMID:22226917

Supernova spectra below strong circumstellar interaction

NASA Astrophysics Data System (ADS)

Leloudas, G.; Hsiao, E. Y.; Johansson, J.; Maeda, K.; Moriya, T. J.; Nordin, J.; Petrushevska, T.; Silverman, J. M.; Sollerman, J.; Stritzinger, M. D.; Taddia, F.; Xu, D.

2015-02-01

We construct spectra of supernovae (SNe) interacting strongly with a circumstellar medium (CSM) by adding SN templates, a black-body continuum, and an emission-line spectrum. In a Monte Carlo simulation we vary a large number of parameters, such as the SN type, brightness and phase, the strength of the CSM interaction, the extinction, and the signal to noise ratio (S/N) of the observed spectrum. We generate more than 800 spectra, distribute them to ten different human classifiers, and study how the different simulation parameters affect the appearance of the spectra and their classification. The SNe IIn showing some structure over the continuum were characterized as "SNe IInS" to allow for a better quantification. We demonstrate that the flux ratio of the underlying SN to the continuum fV is the single most important parameter determining whether a spectrum can be classified correctly. Other parameters, such as extinction, S/N, and the width and strength of the emission lines, do not play a significant role. Thermonuclear SNe get progressively classified as Ia-CSM, IInS, and IIn as fV decreases. The transition between Ia-CSM and IInS occurs at fV ~ 0.2-0.3. It is therefore possible to determine that SNe Ia-CSM are found at the (un-extincted) magnitude range -19.5 >M> -21.6, in very good agreement with observations, and that the faintest SN IIn that can hide a SN Ia has M = -20.1. The literature sample of SNe Ia-CSM shows an association with 91T-like SNe Ia. Our experiment does not support that this association can be attributed to a luminosity bias (91T-like being brighter than normal events). We therefore conclude that this association has real physical origins and we propose that 91T-like explosions result from single degenerate progenitors that are responsible for the CSM. Despite the spectroscopic similarities between SNe Ibc and SNe Ia, the number of misclassifications between these types was very small in our simulation and mostly at low S/N. Combined with the SN luminosity function needed to reproduce the observed SN Ia-CSM luminosities, it is unlikely that SNe Ibc constitute an important contaminant within this sample. We show how Type II spectra transition to IIn and how the Hα profiles vary with fV. SNe IIn fainter than M = -17.2 are unable to mask SNe IIP brighter than M = -15. A more advanced simulation, including radiative transfer, shows that our simplified model is a good first order approximation. The spectra obtained are in good agreement with real data.

Soft x-ray absorption spectra of ilmenite family.

PubMed

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

2001-03-01

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

Studies of Time-Resolved Fluorescence Spectroscopy and Resolved Absorption Spectra of Nucleic Acid Components.

NASA Astrophysics Data System (ADS)

Fu, Yingxian

1993-01-01

There is considerable uncertainty about dynamic aspects of the photophysics of the adenylyl chromophore, stemming from the discordant values reported for the room temperature fluorescence lifetimes (tau_1 = 5 ps, tau_2 = 330 ps for 9MeAde; tau_1 = 290 ps, tau_2 = 4.17 ns for ATP). Spectra reported in conjunction with these lifetimes create difficulties in assignment of emission. To clarify this situation I have investigated the fluorescence decay times and time -resolved emission spectra of adenylyl compounds under a variety of conditions (concentration, pH, solvent) using sub-ns laser excitation at 265 nm together with gated fast sampling (100 ps) detection and signal averaging. Multi -component decays and spectra are observed in aqueous solution. Major slow components (tau = 4.4 +/- 0.2 ns) with emission maxima at 380 nm are found for all components at pH 1.1 and for ATP at pH 4.4. At pH 7 a fast component (<100 ps) predominates. There is no marked evidence for a concentration dependence, the oscillator strengths are 10^ {-3}-10^{-5} and transitions must be classified as weakly forbidden. Single component emission is observed in acetonitrile and ethanol. The UV absorption spectra of biomolecules d(CG) and polyd(GC)cdotpolyd(GC) exhibit the different hypochromic effects due to different interactions between guanosine(G) and cytidine(C) in stacked form. The present work has been carried out to explain this quantitatively. To approach this problem the absorption spectra of G and C have been resolved into gaussian components using the PeakFit program. The absorption spectra (220-310 nm) of d(CG) and polyd(GC)cdotpolyd(GC) have been fitted with gaussian components of G and C (in the order of increasing energy, G1 and G2, and C1, C2 and C3, respectively), and the contribution to both spectra from individual gaussians is estimated in terms of oscillator strengths. The fitting results suggest that the small hypochromism in absorption spectrum of d(CG) may be attributed to the interactions between G1 and C1; the large hypochromism in absorption spectrum of polyd(GC)cdotpolyd(GC) probably originates from the interactions between G1, C1, C2 and C3. The present work has also resolved a series of absorption spectra of cytidyl chromophore in different pH aqueous solution and various solvents. Time-resolved emission spectra of GMP, dCMP and m^5 -dCMP in different pH aqueous solutions have been determined. The results show that pH affects the lifetimes and spectral characteristics of GMP significantly, but does not affect dCMP and m^5-dCMP.

Shades of red: bird-pollinated flowers target the specific colour discrimination abilities of avian vision.

PubMed

Shrestha, Mani; Dyer, Adrian G; Boyd-Gerny, Skye; Wong, Bob B M; Burd, Martin

2013-04-01

Colour signals are a major cue in putative pollination syndromes. There is evidence that the reflectance spectra of many flowers target the distinctive visual discrimination abilities of hymenopteran insects, but far less is known about bird-pollinated flowers. Birds are hypothesized to exert different selective pressures on floral colour compared with hymenopterans because of differences in their visual systems. We measured the floral reflectance spectra of 206 Australian angiosperm species whose floral visitors are known from direct observation rather than inferred from floral characteristics. We quantified the match between these spectra and the hue discrimination abilities of hymenopteran and avian vision, and analysed these metrics in a phylogenetically informed comparison of flowers in different pollination groups. We show that bird-visited flowers and insect-visited flowers differ significantly from each other in the chromatic cues they provide, and that the differences are concentrated near wavelengths of optimal colour discrimination by whichever class of pollinator visits the flowers. Our results indicate that angiosperms have evolved the spectral signals most likely to reinforce their pollinators' floral constancy (the tendency of individual pollinators to visit flowers of the same species) in communities of similarly coloured floral competitors. © 2013 The Authors. New Phytologist © 2013 New Phytologist Trust.

Comparative Studies of the Dust around Red Supergiant and Oxygen-Rich Asymptotic Giant Branch Stars in the Local Universe

NASA Astrophysics Data System (ADS)

Sargent, Benjamin; Srinivasan, Sundar; Speck, Angela K.; Volk, Kevin; Kemper, Ciska; Reach, William; Lagadec, Eric; Bernard, Jean-Philippe; McDonald, Iain; Meixner, Margaret; Sloan, Greg; Jones, Olivia

2015-08-01

We analyze the dust emission features seen in Spitzer Space Telescope Infrared Spectrograph (IRS) spectra of red supergiant (RSG) and oxygen-rich asymptotic giant branch (AGB) stars in the Large Magellanic Cloud and Small Magellanic Cloud galaxies and in various Milky Way globular clusters. The spectra come from the Spitzer Legacy program SAGE-Spectroscopy (PI: F. Kemper), the Spitzer program SMC-Spec (PI: G. Sloan), and other archival Spitzer-IRS programs. The broad 10 and 20 μm emission features attributed to amorphous dust of silicate composition seen in the spectra show evidence for systematic differences in the centroid of both emission features between O-rich AGB and RSG populations. Radiative transfer modeling using the GRAMS grid of models of AGB and RSG stars suggests that the centroid differences are due to differences in dust properties. We investigate differences in dust composition, size, shape, etc that might be responsible for these spectral differences. We explore how these differences may arise from the different circumstellar environments around RSG and O-rich AGB stars and assess effects of varying metallicity (LMC versus SMC versus Milky Way globular cluster) and other properties (mass-loss rate, luminosity, etc.) on the dust originating from these stars. BAS acknowledges funding from NASA ADAP grant NNX13AD54G.

Mechanical Impedance of the Human Body in the Horizontal Direction

NASA Astrophysics Data System (ADS)

Holmlund, P.; Lundström, R.

1998-08-01

The mechanical impedance of the seated human body in horizontal directions (fore-and-aft and lateral) was measured during different experimental conditions, such as vibration level (0·25-1·4 m/s2r.m.s.), frequency (1·13-80 Hz), body weight (54-93 kg), upper body posture (relaxed and erect) and gender. The outcome showed that impedance, normalized by the sitting weight, varies with direction, level, posture and gender. Generally the impedance spectra show one peak for the fore-and-aft (X) direction while two peaks are found in the lateral (Y) direction. Males showed a lower normalized impedance than females. Increasing fore-and-aft vibration decreases the frequency at which maximum impedance occurs but also reduces the overall magnitude. For the lateral direction a more complex pattern was found. The frequency of impedance peaks are constant with increasing vibration level. The magnitude of the second peak decreases when changing posture from erect to relaxed. Males showed a higher impedance magnitude than females and a greater dip between the two peaks. The impedance spectra for the two horizontal directions have different shapes. This supports the idea of treating them differently; such as with respect to risk assessments and development of preventative measures.

2D FTIR correlation spectroscopy and EPR analysis of Urtica dioica leaves from areas of different environmental pollution

NASA Astrophysics Data System (ADS)

Moskal, Paulina; Wesełucha-Birczyńska, Aleksandra; Łabanowska, Maria; Kurdziel, Magdalena; Filek, Maria

2018-01-01

Leaves of Urtica dioica collected from two areas of different environmental pollution were analysed by fourier transform infrared spectroscopy (FTIR) and electron paramagnetic resonance (EPR) spectroscopy. Analysis of FTIR spectra allows to describe main component of plant like proteins, lipids and carbohydrates. Although the FTIR spectra of plants from these two geographical locations of different environmental pollution appear to be relatively similar, 2D correlation shows completely different patterns. Synchronous and asynchronous correlation maps showed sequences of changes occurring during development of plant, manly in Amide I and Amide II, lignin, lipids and cellulose. In addition, 2D analysis revealed another sequence of changes as the function of plant growth depending on the degree of the environmental pollution. Two various kinds of paramagnetic species, transition metal ions (Mn(II), Fe(III)) and stable organic radicals (chlorophyll, semiquinone, tyrosyl and carbon centered) were found in leaves of nettle collected at different stages of development and growing in clean and polluted environment. In plants growing in polluted area the injuries of protein molecules bonding metal ions and the disturbances of photosynthesis and redox equilibrium in cells, as well as instability of polysaccharide structure of cell walls were observed.

Designing a practical system for spectral imaging of skylight.

PubMed

López-Alvarez, Miguel A; Hernández-Andrés, Javier; Romero, Javier; Lee, Raymond L

2005-09-20

In earlier work [J. Opt. Soc. Am. A 21, 13-23 (2004)], we showed that a combination of linear models and optimum Gaussian sensors obtained by an exhaustive search can recover daylight spectra reliably from broadband sensor data. Thus our algorithm and sensors could be used to design an accurate, relatively inexpensive system for spectral imaging of daylight. Here we improve our simulation of the multispectral system by (1) considering the different kinds of noise inherent in electronic devices such as change-coupled devices (CCDs) or complementary metal-oxide semiconductors (CMOS) and (2) extending our research to a different kind of natural illumination, skylight. Because exhaustive searches are expensive computationally, here we switch to a simulated annealing algorithm to define the optimum sensors for recovering skylight spectra. The annealing algorithm requires us to minimize a single cost function, and so we develop one that calculates both the spectral and colorimetric similarity of any pair of skylight spectra. We show that the simulated annealing algorithm yields results similar to the exhaustive search but with much less computational effort. Our technique lets us study the properties of optimum sensors in the presence of noise, one side effect of which is that adding more sensors may not improve the spectral recovery.

Compact characterization of liquid absorption and emission spectra using linear variable filters integrated with a CMOS imaging camera.

PubMed

Wan, Yuhang; Carlson, John A; Kesler, Benjamin A; Peng, Wang; Su, Patrick; Al-Mulla, Saoud A; Lim, Sung Jun; Smith, Andrew M; Dallesasse, John M; Cunningham, Brian T

2016-07-08

A compact analysis platform for detecting liquid absorption and emission spectra using a set of optical linear variable filters atop a CMOS image sensor is presented. The working spectral range of the analysis platform can be extended without a reduction in spectral resolution by utilizing multiple linear variable filters with different wavelength ranges on the same CMOS sensor. With optical setup reconfiguration, its capability to measure both absorption and fluorescence emission is demonstrated. Quantitative detection of fluorescence emission down to 0.28 nM for quantum dot dispersions and 32 ng/mL for near-infrared dyes has been demonstrated on a single platform over a wide spectral range, as well as an absorption-based water quality test, showing the versatility of the system across liquid solutions for different emission and absorption bands. Comparison with a commercially available portable spectrometer and an optical spectrum analyzer shows our system has an improved signal-to-noise ratio and acceptable spectral resolution for discrimination of emission spectra, and characterization of colored liquid's absorption characteristics generated by common biomolecular assays. This simple, compact, and versatile analysis platform demonstrates a path towards an integrated optical device that can be utilized for a wide variety of applications in point-of-use testing and point-of-care diagnostics.

Quantitative analysis by UV-Vis absorption spectroscopy of amino groups attached to the surface of carbon-based nanoparticles

NASA Astrophysics Data System (ADS)

Saraswati, T. E.; Astuti, A. R.; Rismana, N.

2018-03-01

Carbon-based nanoparticles must be modified due to their wide array of applications, especially when they are used as biomaterials. After modifying, quantitative analysis of the functional group is essential to evaluate a number of the available functional groups applied for further functionalization. In this study, we modified the carbon-based nanoparticles by amino group using submerged arc discharge in different liquids. The attached amino groups were then characterised and quantified by UV-Vis spectroscopy. This amino group functionalization was also confirmed by Fourier transform infrared (FTIR) spectra. The FTIR spectra of amine-modified nanoparticles show the definitive absorption peaks of N—H amine, C—H, C=O, C—N and Fe—O at 3418.97; 3000–2850 1700–1600 1400–1100 and 480-550 cm-1, respectively. The amine groups have different performance signals between the amine-modified and unmodified nanoparticles. The FTIR spectra results were correlated with the UV-Vis absorption spectroscopy method using acidic methyl orange. The UV-Vis absorption spectroscopy shows that the absorbance of methyl orange represented to amino groups number was 1.3 times higher when the pH of the solution was increased. The absorbance intensity was then used to estimate the quantity of amine groups attached.

Raman studied of undoped amorphous carbon thin film deposited by bias assisted-CVD

NASA Astrophysics Data System (ADS)

Ishak, A.; Fadzilah, A. N.; Dayana, K.; Saurdi, I.; Malek, M. F.; Nurbaya, Z.; Shafura, A. K.; Rusop, M.

2018-05-01

The undoped amorphous carbon thin film carbon was deposited at 200°C-350°C by bias assisted-CVD using palm oil as a precursor material. The effect of different substrate deposition temperatures on structural and electrical properties of undoped doped amorphous carbon film was discussed. The structural of undoped amorphous carbon films were correlated with Raman analysis through the evolution of D and G bands, Fourier spectra, and conductivity measurement. The spectral evolution observed showed the increase of upward shift of D and G peaks as substrate deposition temperatures increased. The spectral evolution observed at different substrate deposition temperatures show progressive formation of crystallites. It was predicted that small number of hydrogen is terminated with carbon at surface of thin film as shown by FTIR spectra since palm oil has high number of hydrogen (C67H127O8). These structural changes were further correlated with conductivity and the results obtained are discussed and compared. The conductivity is found in the range of 10-8 Scm-1. The increase of conductivity is correlated by the change of structural properties as correlated with characteristic parameters of Raman spectra including the position of G peak, full width at half maximum of G peak, and ID/IG and FTIR result.

On the non-existence of a sharp cooling break in gamma-ray burst afterglow spectra

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

Uhm, Z. Lucas; Zhang, Bing, E-mail: uhm@physics.unlv.edu, E-mail: zhang@physics.unlv.edu

Although the widely used analytical afterglow model of gamma-ray bursts (GRBs) predicts a sharp cooling break ν {sub c} in its afterglow spectrum, the GRB observations so far rarely show clear evidence for a cooling break in their spectra or a corresponding temporal break in their light curves. Employing a Lagrangian description of the blast wave, we conduct a sophisticated calculation of the afterglow emission. We precisely follow the cooling history of non-thermal electrons accelerated into each Lagrangian shell. We show that a detailed calculation of afterglow spectra does not in fact give rise to a sharp cooling break atmore » ν {sub c}. Instead, it displays a very mild and smooth transition, which occurs gradually over a few orders of magnitude in energy or frequency. The main source of this slow transition is that different mini shells have different evolutionary histories of the comoving magnetic field strength B, so that deriving the current value of ν {sub c} of each mini shell requires an integration of its cooling rate over the time elapsed since its creation. We present the time evolution of optical and X-ray spectral indices to demonstrate the slow transition of spectral regimes and discuss the implications of our result in interpreting GRB afterglow data.« less

Electrostatic frequency maps for amide-I mode of β-peptide: Comparison of molecular mechanics force field and DFT calculations

NASA Astrophysics Data System (ADS)

Cai, Kaicong; Zheng, Xuan; Du, Fenfen

2017-08-01

The spectroscopy of amide-I vibrations has been widely utilized for the understanding of dynamical structure of polypeptides. For the modeling of amide-I spectra, two frequency maps were built for β-peptide analogue (N-ethylpropionamide, NEPA) in a number of solvents within different schemes (molecular mechanics force field based, GM map; DFT calculation based, GD map), respectively. The electrostatic potentials on the amide unit that originated from solvents and peptide backbone were correlated to the amide-I frequency shift from gas phase to solution phase during map parameterization. GM map is easier to construct with negligible computational cost since the frequency calculations for the samples are purely based on force field, while GD map utilizes sophisticated DFT calculations on the representative solute-solvent clusters and brings insight into the electronic structures of solvated NEPA and its chemical environments. The results show that the maps' predicted amide-I frequencies present solvation environmental sensitivities and exhibit their specific characters with respect to the map protocols, and the obtained vibrational parameters are in satisfactory agreement with experimental amide-I spectra of NEPA in solution phase. Although different theoretical schemes based maps have their advantages and disadvantages, the present maps show their potentials in interpreting the amide-I spectra for β-peptides, respectively.

Effects of chirp on two-dimensional Fourier transform electronic spectra.

PubMed

Tekavec, Patrick F; Myers, Jeffrey A; Lewis, Kristin L M; Fuller, Franklin D; Ogilvie, Jennifer P

2010-05-24

We examine the effect that pulse chirp has on the shape of two- dimensional electronic spectra through calculations and experiments. For the calculations we use a model two electronic level system with a solvent interaction represented by a simple Gaussian correlation function and compare the resulting spectra to experiments carried out on an organic dye molecule (Rhodamine 800). Both calculations and experiments show that distortions due to chirp are most significant when the pulses used in the experiment have different amounts of chirp, introducing peak shape asymmetry that could be interpreted as spectrally dependent relaxation. When all pulses have similar chirp the distortions are reduced but still affect the anti-diagonal symmetry of the peak shapes and introduce negative features that could be interpreted as excited state absorption.

Feasibility of using S-191 infrared spectra for geological studies from space

NASA Technical Reports Server (NTRS)

Lyon, R. J. P.

1976-01-01

Use of the S-191 spectrometer system aboard the SKYLAB(SL3) mission shows that geologically meaningful spectra can be extracted from the data by which terrain target can be differentiated. The Si-O bond in all silicates (which form most surface rocks) produced an emission minimum which is characteristic of a mineral, or a set of minerals, in a rock. The underflight RB57 mission was far more successful, primarily because of its much slower velocity allowing a higher signal/noise, and hence better spectral resolution for any given area terrain. With the RB57 spectra, areas can be differentiated and significant differences in rock targets demonstrated. The geological provenance of some alluvial outwash in the nearby mountains over which the aircraft also flew its flight strip can be indicated.

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.

Getting It Right Matters: Climate Spectra and Their Estimation

NASA Astrophysics Data System (ADS)

Privalsky, Victor; Yushkov, Vladislav

2018-06-01

In many recent publications, climate spectra estimated with different methods from observed, GCM-simulated, and reconstructed time series contain many peaks at time scales from a few years to many decades and even centuries. However, respective spectral estimates obtained with the autoregressive (AR) and multitapering (MTM) methods showed that spectra of climate time series are smooth and contain no evidence of periodic or quasi-periodic behavior. Four order selection criteria for the autoregressive models were studied and proven sufficiently reliable for 25 time series of climate observations at individual locations or spatially averaged at local-to-global scales. As time series of climate observations are short, an alternative reliable nonparametric approach is Thomson's MTM. These results agree with both the earlier climate spectral analyses and the Markovian stochastic model of climate.

Analysis of TOF-SIMS spectra from fullerene compounds

NASA Astrophysics Data System (ADS)

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

2008-12-01

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

Color film spectral properties test experiment for target simulation

NASA Astrophysics Data System (ADS)

Liu, Xinyue; Ming, Xing; Fan, Da; Guo, Wenji

2017-04-01

In hardware-in-loop test of the aviation spectra camera, the liquid crystal light valve and digital micro-mirror device could not simulate the spectrum characteristics of the landmark. A test system frame was provided based on the color film for testing the spectra camera; and the spectrum characteristics of the color film was test in the paper. The result of the experiment shows that difference was existed between the landmark and the film spectrum curse. However, the spectrum curse peak should change according to the color, and the curse is similar with the standard color traps. So, if the quantity value of error between the landmark and the film was calibrated and the error could be compensated, the film could be utilized in the hardware-in-loop test for the aviation spectra camera.

Two-Dimensional Electronic-Vibrational Spectroscopy of Chlorophyll a and b

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

Lewis, Nicholas H. C.; Fleming, Graham R.

2016-03-03

Presented are two-dimensional electronic-vibrational (2DEV) spectra of isolated chlorophyll a and b in deuterated ethanol. We excite the Q-band electronic transitions and measure the effects on the carbonyl and C=C double-bond stretch region of the infrared spectrum. With the aid of density functional theory calculations, we provide assignments for the major features of the spectrum. We show how the 2DEV spectra can be used to readily distinguish different solvation states of the chlorophyll, with features corresponding to the minority pentacoordinate magnesium (Mg) species being resolved along each dimension of the 2DEV spectra from the dominant hexacoordinate Mg species. These assignmentsmore » represent a crucial first step toward the application of 2DEV spectroscopy to chlorophyll-containing pigment-protein complexes.« less

Spectroscopic identification of rare earth elements in phosphate glass

NASA Astrophysics Data System (ADS)

Devangad, Praveen; Tamboli, Maktum; Muhammed Shameem, K. M.; Nayak, Rajesh; Patil, Ajeetkumar; Unnikrishnan, V. K.; Santhosh, C.; Kumar, G. A.

2018-01-01

In this work, rare earth-doped phosphate glasses were synthesized and characterized using three different spectroscopic techniques. The absorption spectra of the prepared praseodymium (Pr) and samarium (Sm) doped glasses, recorded by a UV-VIS-NIR spectrophotometer, show the characteristic absorption bands of these elements. To confirm this inference, laser-induced fluorescence spectra of Pr and Sm were obtained at a laser excitation of 442 nm. Their emission bands are reported here. The elemental analysis of these samples was carried out using a laser-induced breakdown spectroscopy (LIBS) system. Characteristic emission lines of Pr and Sm have been identified and reported by the recorded LIBS spectra of glass samples. Results prove that using these three complimentary spectroscopic techniques (absorption, fluorescence and LIBS), we can meaningfully characterize rare earth-doped glass samples.

Fluorescence spectroscopy as a tool for quality assessment of humic substances

NASA Astrophysics Data System (ADS)

Boguta, Patrycja

2016-04-01

*The studies were partly carried out within the framework of a research project. The project was financed from funds of National Science Center on the base of decision number DEC-2013/11/D/NZ9/02545. Fluorescence spectroscopy belongs to modern, non-destructive, rapid and relatively cheap methods, as well as for many years it was successfully used in studies of organic compounds in the fields of medicine, biology and chemistry. On the other hand, soil organic matter is a group of compounds with a complex spatial structure showing a large number of groups with different kinds of fluorophores. This could suggest the possibility of application of fluorescence spectroscopy in assessing the quality of humic substances as well as in monitoring of their chemical transformations. The aim of study was chemical description of humic and fulvic acids based on fluorescence spectra, as well as an attempt of evaluation of changes occurring under the influence of different pH and during interactions with various concentrations of metal. The humic and fulvic acids were isolated from chemically different soils. The measurements were carried out on Hitachi fluorescence spectrometer in solutions with a concentration of humic acids 40mg dm-3, at pH from 3 to 7, and for the evaluation of the metal impact: with increasing Zn concentrations (0-50mg dm-3). The fluorescence spectra were recorded in the form of synchronous and emission-excitation matrices (EEM). Studies have shown the presence of different groups of fluorophores. Synchronous spectra were characterized by a well-separated bands showing fluorescence in the area of low, medium and high wavelengths, suggesting the presence of structures, both weakly and strongly humified. EEM spectra revealed map of fluorophores within wide ranges of emission and excitation. Fluorophores differed in both position and intensity. The highest intensity was observed for compounds with the lowest humification degree which might be due to high amount of hydroxyl groups. The pH increase caused in most cases increase in the fluorescence intensity of all the groups of fluorophores which could result from a larger spatial expansion of the molecule and its functional groups. The increase in pH also caused shift of fluorescence maxima towards longer wavelengths which could indicate an increase in the share of strongly humified groups. Both the synchronous and eem spectra showed significant differences in the processes of interaction of humic substances with zinc ions. The metal induced fluorescence quenching, which was evidence on complexation process Analysis of the data allowed in all cases, to evaluate the metal concentration at which saturation of an organic compound taken place, as well as estimate of the stability of complex compounds. Fluorescence technique demonstrated also differences between the studied humic substances. The changes related to the position of the fluorophores as well as to their intensity. Strongly humified structures, with higher molecular weight and greater degree of aromaticity showed activity at higher wavelengths, while "younger" structures - at lower wavelengths. Complexation of the metal could be also possible under consideration of the particular fluorescence areas.

High-resolution vertical velocities and their power spectrum observed with the MAARSY radar - Part 1: frequency spectrum

NASA Astrophysics Data System (ADS)

Li, Qiang; Rapp, Markus; Stober, Gunter; Latteck, Ralph

2018-04-01

The Middle Atmosphere Alomar Radar System (MAARSY) installed at the island of Andøya has been run for continuous probing of atmospheric winds in the upper troposphere and lower stratosphere (UTLS) region. In the current study, we present high-resolution wind measurements during the period between 2010 and 2013 with MAARSY. The spectral analysis applying the Lomb-Scargle periodogram method has been carried out to determine the frequency spectra of vertical wind velocity. From a total of 522 days of observations, the statistics of the spectral slope have been derived and show a dependence on the background wind conditions. It is a general feature that the observed spectra of vertical velocity during active periods (with wind velocity > 10 m s-1) are much steeper than during quiet periods (with wind velocity < 10 m s-1). The distribution of spectral slopes is roughly symmetric with a maximum at -5/3 during active periods, whereas a very asymmetric distribution with a maximum at around -1 is observed during quiet periods. The slope profiles along altitudes reveal a significant height dependence for both conditions, i.e., the spectra become shallower with increasing altitudes in the upper troposphere and maintain roughly a constant slope in the lower stratosphere. With both wind conditions considered together the general spectra are obtained and their slopes are compared with the background horizontal winds. The comparisons show that the observed spectra become steeper with increasing wind velocities under quiet conditions, approach a spectral slope of -5/3 at a wind velocity of 10 m s-1 and then roughly maintain this slope (-5/3) for even stronger winds. Our findings show an overall agreement with previous studies; furthermore, they provide a more complete climatology of frequency spectra of vertical wind velocities under different wind conditions.

Search for volatiles on icy satellites. I. Europa

USGS Publications Warehouse

Brown, R.H.; Cruikshank, D.P.; Tokunaga, A.T.; Smith, R.G.; Clark, R.N.

1988-01-01

New reflectance spectra have been obtained for both the leading and trailing sides of Europa, using the Cooled Grating Array Spectrometer (CGAS) of the NASA Infrared Telescope Facility (IRTF). The spectra are of higher precision than any yet obtained. Spectra of Europa's trailing side (central meridian longitude ???300??) obtained in 1985 show two weak absorptions near 2.2 and 2.3 ??m. Both of these features as well as others are seen in spectra obtained by R. N. Clark, R. B. Singer, P. D. Owensby, and F.P. Fanale (1980a, Bull. Amer. Astron. Soc. 12, 713-714) at similar central meridian longitude. Data obtained with an improved detector array in 1986, however, do not show the absorptions seen in the 1980 and 1985 spectra. It is not clear why the newest data do not show the apparent absorptions seen in previous years, but the suggestion is that either the 1980 and 1985 data are spurious or that the material responsible for the weak absorptions is no longer detectable. Analysis of the 1980 and 1985 data did not reveal any obvious source of systematic error capable of introducing spurious features, but we are skeptical of any explanation that cites transient deposition, movement, and/or destruction of material on Europa's trailing side to account for the nondetection of the features in the 1986 data. If the weak absorptions seen in the 1980 and 1985 data are real, they can be interpreted as indicating the transient spectroscopic presence of a molecular component on Europa's trailing side different from the water ice that is known to be the dominant surface constituent. Further monitoring is required to determine if the apparent absorptions are real. ?? 1988.

Energy-gap reduction in heavily doped silicon: Causes and consequences

NASA Astrophysics Data System (ADS)

Pantelides, Sokrates T.; Selloni, Annabella; Car, Roberto

1985-02-01

The authors review briefly the existing theoretical treatments of the various effects that contribute to the reduction of the energy gap in heavily doped Si, namely electron-electron and electron-impurity interactions and the effect of disorder in the impurity distribution. They then turn to the longstanding question why energy-gap reductions extracted from three different types of experiments have persistently produced values with substantial discrepancies, making it impossible to compare with theoretical values. First, they demonstrate that a meaningful comparison between theory and experiment can indeed be made if theoretical calculations are carried out for actual quantities that experiments measure, e.g. luminescence spectra, as recently done by Selloni and Pantelides. Then, they demonstrate that, independent of any theoretical calculations, the optical absorption spectra are fully consistent with the luminescence spectra and that the discrepancies in the energy-gap reductions extracted from the two sets of spectra are caused entirely by the curve-fitting procedures used in analyzing optical-absorption data. Finally, they show explicitly that, as already believed by many authors, energy-gap reductions extracted from electrical measurements on transistors do not correspond to true gap reductions. They identify two corrections that must be added to the values extracted from the electrical data in order to arrive at the true gap reductions and show that the resulting values are in good overall agreement with luminescence and absorption data. They, therefore, demonstrate that the observed reduction in emitter injection efficiency in bipolar transistors is not strictly due to a gap reduction, as generally believed, but to three very different effects.

Analysis of the major chiral compounds of Artemisia herba-alba essential oils (EOs) using reconstructed vibrational circular dichroism (VCD) spectra: En route to a VCD chiral signature of EOs.

PubMed

Said, Mohammed El-Amin; Vanloot, Pierre; Bombarda, Isabelle; Naubron, Jean-Valère; Dahmane, El Montassir; Aamouche, Ahmed; Jean, Marion; Vanthuyne, Nicolas; Dupuy, Nathalie; Roussel, Christian

2016-01-15

An unprecedented methodology was developed to simultaneously assign the relative percentages of the major chiral compounds and their prevailing enantiomeric form in crude essential oils (EOs). In a first step the infrared (IR) and vibrational circular dichroism (VCD) spectra of the crude essential oils were recorded and in a second step they were modelized as a linear weighted combination of the IR and VCD spectra of the individual spectra of pure enantiomer of the major chiral compounds present in the EOs. The VCD spectra of enantiomer of known enantiomeric excess shall be recorded if they are not yet available in a library of VCD spectra. For IR, the spectra of pure enantiomer or racemic mixture can be used. The full spectra modelizations were performed using a well known and powerful mathematical model (least square estimation: LSE) which resulted in a weighting of each contributing compound. For VCD modelization, the absolute value of each weighting represented the percentage of the associate compound while the attached sign addressed the correctness of the enantiomeric form used to build the model. As an example, a model built with the non-prevailing enantiomer will show a negative sign of the weighting value. For IR spectra modelization, the absolute value of each weighting represented the percentage of the compounds without of course accounting for the chirality of the prevailing enantiomers. Comparison of the weighting values issuing from IR and VCD spectra modelizations is a valuable source of information: if they are identical, the EOs are composed of nearly pure enantiomers, if they are different the chiral compounds of the EOs are not in an optically pure form. The method was applied on four samples of essential oil of Artemisia herba-alba in which the three major compounds namely (-)-α-thujone, (+)-β-thujone and (-)-camphor were found in different proportions as determined by GC-MS and chiral HPLC using polarimetric detector. In order to validate the methodology, the modelization of the VCD spectra was performed on purpose using the individual VCD spectra of (-)-α-thujone, (+)-β-thujone and (+)-camphor instead of (-)-camphor. During this work, the absolute configurations of (-)-α-thujone and (+)-β-thujone were confirmed by comparison of experimental and calculated VCD spectra as being (1S,4R,5R) and (1S,4S,5R) respectively. Copyright © 2015 Elsevier B.V. All rights reserved.

Modeling Protoplanetary Disks

NASA Astrophysics Data System (ADS)

Holman, Megan; Tubbs, Drake; Keller, L. D.

2018-01-01

Using spectra models with known parameters and comparing them to spectra gathered from real systems is often the only ways to find out what is going on in those real systems. This project uses the modeling programs of RADMC-3D to generate model spectra for systems containing protoplanetary disks. The parameters can be changed to simulate protoplanetary disks in different stages of planet formation, with different sized gaps in different areas of the disks, as well as protoplanetary disks that contain different types of dust. We are working on producing a grid of models that all have different variations in the parameters in order to generate a miniature database to use for comparisons to gathered spectra. The spectra produced from these simulations will be compared to spectra that have been gathered from systems in the Small Magellanic cloud in order to find out the contents and stage of development of that system. This allows us to see if and how planets are forming in the Small Magellanic cloud, a region which has much less metallicity than our own galaxy. The data we gather from comparisons between the model spectra and the spectra of systems in the Small Magellanic Cloud can then be applied to how planets may have formed in the early universe.

The ESO Diffuse Interstellar Band Large Exploration Survey (EDIBLES)

NASA Astrophysics Data System (ADS)

Cami, J.; Cox, N. L.; Farhang, A.; Smoker, J.; Elyajouri, M.; Lallement, R.; Bacalla, X.; Bhatt, N. H.; Bron, E.; Cordiner, M. A.; de Koter, A..; Ehrenfreund, P.; Evans, C.; Foing, B. H.; Javadi, A.; Joblin, C.; Kaper, L.; Khosroshahi, H. G.; Laverick, M.; Le Petit, F..; Linnartz, H.; Marshall, C. C.; Monreal-Ibero, A.; Mulas, G.; Roueff, E.; Royer, P.; Salama, F.; Sarre, P. J.; Smith, K. T.; Spaans, M.; van Loon, J. T..; Wade, G.

2018-03-01

The ESO Diffuse Interstellar Band Large Exploration Survey (EDIBLES) is a Large Programme that is collecting high-signal-to-noise (S/N) spectra with UVES of a large sample of O and B-type stars covering a large spectral range. The goal of the programme is to extract a unique sample of high-quality interstellar spectra from these data, representing different physical and chemical environments, and to characterise these environments in great detail. An important component of interstellar spectra is the diffuse interstellar bands (DIBs), a set of hundreds of unidentified interstellar absorption lines. With the detailed line-of-sight information and the high-quality spectra, EDIBLES will derive strong constraints on the potential DIB carrier molecules. EDIBLES will thus guide the laboratory experiments necessary to identify these interstellar “mystery molecules”, and turn DIBs into powerful diagnostics of their environments in our Milky Way Galaxy and beyond. We present some preliminary results showing the unique capabilities of the EDIBLES programme.

Photoluminescence studies on holmium (III) and praseodymium (III) doped calcium borophosphate (CBP) phosphors

NASA Astrophysics Data System (ADS)

Reddy Prasad, V.; Damodaraiah, S.; Devara, S. N.; Ratnakaram, Y. C.

2018-05-01

Using solid state reaction method, Ho3+ and Pr3+ doped calcium borophosphate (CBP) phosphors were prepared. These phosphors were characterized using XRD, SEM, FT-IR, 31P solid state NMR, photoluminescence (PL) and decay profiles. Structural details were discussed from XRD and FT-IR spectra. From 31P NMR spectra of these phosphors, mono-phosphate complexes Q0-(PO43-) were observed. Photoluminescence spectra were measured for both Ho3+ and Pr3+ doped calcium borophosphate phosphors and the spectra were studied for different concentrations. Decay curves were obtained for the excited level, 5F4+5S2 of Ho3+ and 1D2 level of Pr3+ in these calcium borophosphate phosphors and lifetimes were measured. CIE color chromaticity diagrams are drawn for these two rare earth ions in calcium borophosphate phosphors. Results show that Ho3+ and Pr3+ doped CBP phosphors might be served as green and red luminescence materials.

Spectra of variations and cosmic ray anisotropy during GLE of June 11, 1991

NASA Astrophysics Data System (ADS)

Kravtsova, Marina; Sdobnov, Valeriy

2015-03-01

We have studied variation spectra and cosmic-ray (CR) anisotropy, using the ground-based and satellite observations of the CR intensity on the worldwide network of stations during the ground level enhancement (GLE) of June 11, 1991. The spectrographic global survey has been used. Variation spectra of primary CRs at different moments of the event are presented. Note that the CR variation spectra during this period are not described by a power or an exponential function of particle rigidity. The maximum rigidity, up to which the protons were accelerated on June 11, 1991, was ~2.8 GV (06:00 UT; i.e., two hours after GLE started). We show relative variations in the CR intensity in the geocentric solar ecliptic coordinate system during certain periods of the event under study. On June 11, 1991, the bidirectional anisotropy dominated in the distribution of particles with rigidity of 4 GV and 10 GV, which implies that the Earth passed the loop-like IMF structure.

An Automated Baseline Correction Method Based on Iterative Morphological Operations.

PubMed

Chen, Yunliang; Dai, Liankui

2018-05-01

Raman spectra usually suffer from baseline drift caused by fluorescence or other reasons. Therefore, baseline correction is a necessary and crucial step that must be performed before subsequent processing and analysis of Raman spectra. An automated baseline correction method based on iterative morphological operations is proposed in this work. The method can adaptively determine the structuring element first and then gradually remove the spectral peaks during iteration to get an estimated baseline. Experiments on simulated data and real-world Raman data show that the proposed method is accurate, fast, and flexible for handling different kinds of baselines in various practical situations. The comparison of the proposed method with some state-of-the-art baseline correction methods demonstrates its advantages over the existing methods in terms of accuracy, adaptability, and flexibility. Although only Raman spectra are investigated in this paper, the proposed method is hopefully to be used for the baseline correction of other analytical instrumental signals, such as IR spectra and chromatograms.

Soil emissivity and reflectance spectra measurements

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

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

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

Temperature dependent surface and spectral modifications of nano V2O5 films

NASA Astrophysics Data System (ADS)

Manthrammel, M. Aslam; Fatehmulla, A.; Al-Dhafiri, A. M.; Alshammari, A. S.; Khan, Aslam

2017-03-01

Nanocrystalline V2O5 films have been deposited on glass substrates at 300°C substrate temperature using thermal evaporation technique and were subjected to thermal annealing at different temperatures 350, 400, and 550°C. X-ray diffraction (XRD) spectra exhibit sharper and broader characteristic peaks respectively indicating the rearrangement of nanocrystallite phases with annealing temperatures. Other phases of vanadium oxides started emerging with the rise in annealing temperature and the sample converted completely to VO2 (B) phase at 550°C annealing. FESEM images showed an increase in crystallite size with 350 and 400°C annealing temperatures followed by a decrease in crystallite size for the sample annealed at 550°C. Transmission spectra showed an initial redshift of the fundamental band edge with 350 and 400°C while a blue shift for the sample annealed at 550°C, which was in agreement with XRD and SEM results. The films exhibited smart window properties as well as nanorod growth at specific annealing temperatures. Apart from showing the PL and defect related peaks, PL studies also supported the observations made in the transmission spectra.

Spectral binning for energy production calculations and multijunction solar cell design

DOE PAGES

Garcia, Iván; McMahon, William E.; Habte, Aron; ...

2017-09-14

Currently, most solar cells are designed for and evaluated under standard spectra intended to represent typical spectral conditions. However, no single spectrum can capture the spectral variability needed for annual energy production (AEP) calculations, and this shortcoming becomes more significant for series-connected multijunction cells as the number of junctions increases. For this reason, AEP calculations are often performed on very detailed yearlong sets of data, but these pose 2 inherent challenges: (1) These data sets comprise thousands of data points, which appear as a scattered cloud of data when plotted against typical parameters and are hence cumbersome to classify andmore » compare, and (2) large sets of spectra bring with them a corresponding increase in computation or measurement time. Here, we show how a large spectral set can be reduced to just a few 'proxy' spectra, which still retain the spectral variability information needed for AEP design and evaluation. The basic 'spectral binning' methods should be extensible to a variety of multijunction device architectures. In this study, as a demonstration, the AEP of a 4-junction device is computed for both a full set of spectra and a reduced proxy set, and the results show excellent agreement for as few as 3 proxy spectra. This enables much faster (and thereby more detailed) calculations and indoor measurements and provides a manageable way to parameterize a spectral set, essentially creating a 'spectral fingerprint,' which should facilitate the understanding and comparison of different sites.« less

Shielding evaluation for solar particle events using MCNPX, PHITS and OLTARIS codes.

PubMed

Aghara, S K; Sriprisan, S I; Singleterry, R C; Sato, T

2015-01-01

Detailed analyses of Solar Particle Events (SPE) were performed to calculate primary and secondary particle spectra behind aluminum, at various thicknesses in water. The simulations were based on Monte Carlo (MC) radiation transport codes, MCNPX 2.7.0 and PHITS 2.64, and the space radiation analysis website called OLTARIS (On-Line Tool for the Assessment of Radiation in Space) version 3.4 (uses deterministic code, HZETRN, for transport). The study is set to investigate the impact of SPEs spectra transporting through 10 or 20 g/cm(2) Al shield followed by 30 g/cm(2) of water slab. Four historical SPE events were selected and used as input source spectra particle differential spectra for protons, neutrons, and photons are presented. The total particle fluence as a function of depth is presented. In addition to particle flux, the dose and dose equivalent values are calculated and compared between the codes and with the other published results. Overall, the particle fluence spectra from all three codes show good agreement with the MC codes showing closer agreement compared to the OLTARIS results. The neutron particle fluence from OLTARIS is lower than the results from MC codes at lower energies (E<100 MeV). Based on mean square difference analysis the results from MCNPX and PHITS agree better for fluence, dose and dose equivalent when compared to OLTARIS results. Copyright © 2015 The Committee on Space Research (COSPAR). All rights reserved.

Action Spectra for Nitrate and Nitrite Assimilation in Blue-Green Algae 1

PubMed Central

Serrano, Aurelio; Losada, Manuel

1988-01-01

Action spectra for the assimilation of nitrate and nitrite have been obtained for several blue-green algae (cyanobacteria) with different accessory pigment composition. The action spectra for both nitrate and nitrite utilization by nitrate-grown Anacystis nidulans L-1402-1 cells exhibited a clear peak at about 620 nanometers, corresponding to photosystem II (PSII) C-phycocyanin absorption, the contribution of chlorophyll a (Chl a) being barely detectable. The action spectrum for nitrate reduction by a nitrite reductase mutant of A. nidulans R2 was very similar. All these action spectra resemble the fluorescence excitation spectrum of cell suspensions of the microalgae monitored at 685 nanometers—the fluorescence band of Chl a in PSII. In contrast, the action spectrum for nitrite utilization by nitrogen-starved A. nidulans cells, which are depleted of C-phycocyanin, showed a maximum near 680 nanometers, attributable to Chl a absorption. The action spectrum for nitrite utilization by Calothrix sp. PCC 7601 cells, which contain both C-phycoerythrin and C-phycocyanin as PSII accessory pigments, presented a plateau in the region from 550 to 630 nanometers. In this case, there was also a clear parallelism between the action spectrum and the fluorescence excitation spectrum, which showed two overlapped peaks with maxima at 562 and 633 nanometers. The correlation observed between the action spectra for both nitrate and nitrite assimilation and the light-harvesting pigment content of the blue-green algae studied strongly suggests that phycobiliproteins perform a direct and active role in these photosynthetic processes. PMID:16666041

Technique for the comparison of light spectra from natural and laboratory generated lightning current arcs

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

Mitchard, D., E-mail: mitcharddr@cardiff.ac.uk; Clark, D.; Carr, D.

A technique was developed for the comparison of observed emission spectra from lightning current arcs generated through self-breakdown in air and the use of two types of initiation wire, aluminum bronze and nichrome, against previously published spectra of natural lightning events. A spectrograph system was used in which the wavelength of light emitted by the lightning arc was analyzed to derive elemental interactions. A lightning impulse of up to 100 kA was applied to a two hemispherical tungsten electrode configuration which allowed the effect of the lightning current and lightning arc length to be investigated. A natural lightning reference spectrum wasmore » reconstructed from literature, and generated lightning spectra were obtained from self-breakdown across a 14.0 mm air gap and triggered along initiation wires of length up to 72.4 mm. A comparison of the spectra showed that the generated lightning arc induced via self-breakdown produced a very similar spectrum to that of natural lightning, with the addition of only a few lines from the tungsten electrodes. A comparison of the results from the aluminum bronze initiation wire showed several more lines, whereas results from the nichrome initiation wire differed greatly across large parts of the spectrum. This work highlights the potential use for spectrographic techniques in the study of lightning interactions with surrounding media and materials, and in natural phenomena such as recently observed ball lightning.« less

Spectral binning for energy production calculations and multijunction solar cell design

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

Garcia, Iván; McMahon, William E.; Habte, Aron

Currently, most solar cells are designed for and evaluated under standard spectra intended to represent typical spectral conditions. However, no single spectrum can capture the spectral variability needed for annual energy production (AEP) calculations, and this shortcoming becomes more significant for series-connected multijunction cells as the number of junctions increases. For this reason, AEP calculations are often performed on very detailed yearlong sets of data, but these pose 2 inherent challenges: (1) These data sets comprise thousands of data points, which appear as a scattered cloud of data when plotted against typical parameters and are hence cumbersome to classify andmore » compare, and (2) large sets of spectra bring with them a corresponding increase in computation or measurement time. Here, we show how a large spectral set can be reduced to just a few 'proxy' spectra, which still retain the spectral variability information needed for AEP design and evaluation. The basic 'spectral binning' methods should be extensible to a variety of multijunction device architectures. In this study, as a demonstration, the AEP of a 4-junction device is computed for both a full set of spectra and a reduced proxy set, and the results show excellent agreement for as few as 3 proxy spectra. This enables much faster (and thereby more detailed) calculations and indoor measurements and provides a manageable way to parameterize a spectral set, essentially creating a 'spectral fingerprint,' which should facilitate the understanding and comparison of different sites.« less

The use of triangle diagram in the detection of explosive and illicit drugs

NASA Astrophysics Data System (ADS)

Sudac, Davorin; Baricevic, Martina; Obhodas, Jasmina; Franulovic, Andrej; Valkovic, Vladivoj

2010-04-01

A tagged neutron inspection system has been used for the detection of explosive and illicite drugs. Simulant of the RDX explosive was measured in different environments and its gamma ray spectra were compared with the gamma ray spectra of benign materials like paper, sugar and rise. "Fingerprint" of the RDX simulant was found by detecting the nitrogen as well as by making the triangle plot which coordinates show the carbon and oxygen content and density. Density was obtained by measuring the intensity of the transmited tagged neutrons. Hence, the presence of the simulant can be confirmed by using two different methods. The possibility of using the triangle plot for detection of illicit drugs like heroin, cocain and marihuana is also discused.

Comparisons of regional Hydrological Angular Momentum (HAM) of the different models

NASA Astrophysics Data System (ADS)

Nastula, J.; Kolaczek, B.; Popinski, W.

2006-10-01

In the paper hydrological excitations of the polar motion (HAM) were computed from various hydrological data series (NCEP, ECMWF, CPC water storage and LaD World Simulations of global continental water). HAM series obtained from these four models and the geodetic excitation function GEOD computed from the polar motion COMB03 data were compared in the seasonal spectral band. The results show big differences of these hydrological excitation functions as well as of their spectra in the seasonal spectra band. Seasonal oscillations of the global geophysical excitation functions (AAM + OAM + HAM) in all cases besides the NCEP/NCAR model are smaller than the geodetic excitation function. It means that these models need further improvement and perhaps not only hydrological models need improvements.

3D Modeling of Spectra and Light Curves of Hot Jupiters with PHOENIX; a First Approach

NASA Astrophysics Data System (ADS)

Jiménez-Torres, J. J.

2016-04-01

A detailed global circulation model was used to feed the PHOENIX code and calculate 3D spectra and light curves of hot Jupiters. Cloud free and dusty radiative fluxes for the planet HD179949b were modeled to show differences between them. The PHOENIX simulations can explain the broad features of the observed 8 μm light curves, including the fact that the planet-star flux ratio peaks before the secondary eclipse. The PHOENIX reflection spectrum matches the Spitzer secondary-eclipse depth at 3.6 μm and underpredicts eclipse depths at 4.5, 5.8 and 8.0 μm. These discrepancies result from the chemical composition and suggest the incorporation of different metallicities in future studies.

Detecting technology of biophotons

NASA Astrophysics Data System (ADS)

Ma, Junfu; Zhu, Zhaohui; Zhu, Yanbin

2002-03-01

A key technique of detecting the ultra-weak photon emission from biological system (UPE) is to change the light signal of an extremely weak level into electric signal of a considerable level when the photo-electric detecting system were be applied. This paper analyzed the difficult for detecting the ultra-weak photon emission from biological system (UPE) mainly is in the absence of high sensitivity detector in UV-visible-infra spectra region. An experimental setup for testing UPE in different spectral region was designed. Using the experimental setup the test data of different several spectral regions from 300 nm to 1060 nm has were tested. The test result show the UPE of living biological system exists in wide spectra region from UV- visible to infrared.

MS2Analyzer: A Software for Small Molecule Substructure Annotations from Accurate Tandem Mass Spectra

PubMed Central

2015-01-01

Systematic analysis and interpretation of the large number of tandem mass spectra (MS/MS) obtained in metabolomics experiments is a bottleneck in discovery-driven research. MS/MS mass spectral libraries are small compared to all known small molecule structures and are often not freely available. MS2Analyzer was therefore developed to enable user-defined searches of thousands of spectra for mass spectral features such as neutral losses, m/z differences, and product and precursor ions from MS/MS spectra in MSP/MGF files. The software is freely available at http://fiehnlab.ucdavis.edu/projects/MS2Analyzer/. As the reference query set, 147 literature-reported neutral losses and their corresponding substructures were collected. This set was tested for accuracy of linking neutral loss analysis to substructure annotations using 19 329 accurate mass tandem mass spectra of structurally known compounds from the NIST11 MS/MS library. Validation studies showed that 92.1 ± 6.4% of 13 typical neutral losses such as acetylations, cysteine conjugates, or glycosylations are correct annotating the associated substructures, while the absence of mass spectra features does not necessarily imply the absence of such substructures. Use of this tool has been successfully demonstrated for complex lipids in microalgae. PMID:25263576

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.

Influence of ground-state scattering properties on photoassociation spectra near the intercombination line of bosonic ytterbium

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

Borkowski, M.; Ciurylo, R.; Julienne, P. S.

2010-10-29

We study theoretically the properties of photoassociation spectra near the {sup 1}S{sub 0}-{sup 3}P{sub 1} inter-combination line of bosonic ytterbium. We construct a mass scaled model of the excited state interaction potential that well describes bound state energies obtained in a previous photoassociation experiment. We then use it to calculate theoretical photoassociation spectra in a range of ultracold temperatures using semianalytical theory developed by Bohn and Julienne.Photoassociation spectra not only give us the energies of excited bound states, but also provide information about the behavior of the ground state wavefunction. In fact, it can be shown that within the so-calledmore » reflection approximation the line intensity is proportional to the ground state wavefunction at the transition's Condon point. We show that in the case of ytterbium, the rotational structure of the photoassociation spectra depends heavily on the behavior of the ground-state wavefunction. The change of the scattering length from one isotope to another and the resulting occurence of shape resonances in higher partial waves determines the appearance and disapperance of rotational components, especially in the deeper lying states, whose respective Condon points lie near the ground state centrifugal barrier. Thus, photoassociation spectra differ qualitatively between isotopes.« less

Mid-infrared transmission spectra of crystalline and nanophase iron oxides/oxyhydroxides and implications for remote sensing of Mars

NASA Technical Reports Server (NTRS)

Bell, James F., III; Roush, Ted L.; Morris, Richard V.

1995-01-01

Ferric-iron-bearing materials play an important role in the interpretation of visible to near-IR Mars spectra, and they may play a similarly important role in the analysis of new mid-IR spacecraft spectral observations to be obtained over the next decade. We review existing data on mid-IR transmission spectra of ferric oxides/oxyhydroxides and present new transmission spectra for ferric-bearing materials spanning a wide range of mineralogy and crystallinity. These materials include 11 samples of well-crystallized ferric oxides (hematite, maghemite, and magnetite) and ferric oxyhydroxides (goethite, lepidocrocite). We also report the first transmission spectra for purely nanophase ferric oxide samples that have been shown to exhibit spectral similarities to Mars in the visible to near-IR and we compare these data to previous and new transmission spectra of terrestrial palagonites. Most of these samples show numerous, diagnostic absorption features in the mid-IR due to Fe(3+)-O(2-) vibrational transitions, structural and/or bound OH, and/or silicates. These data indicate that high spatial resolution, moderate spectral resolution mid-IR ground-based and spacecraft observations of Mars may be able to detect and uniquely discriminate among different ferric-iron-bearing phases on the Martian surface or in the airborne dust.

Mid-infrared transmission spectra of crystalline and nanophase iron oxides/oxyhydroxides and implications for remote sensing of Mars

NASA Technical Reports Server (NTRS)

Bell, James F., III; Roush, Ted L.; Morris, Richard V.

1995-01-01

Ferric-iron-bearing materials play an important role in the interpretation of visible to near-IR Mars spectra, and they may play a similarly important role in the analysis of new mid-IR spacecraft spectral observations to be obtained over the next decade. We review exisiting data on mid-IR transmission spectra of ferric oxides/oxyhydroxides and present new transmission spectra for ferric-bearing materials spanning a wide range of mineralogy and crystallinity. These materials include 11 samples of well-crystallized ferric oxides (hematite, maghemite, and magnetite) and ferric oxyhydroxides (goethite, lepidocrocite). We also report the first transmission spectra for purely nanophase ferric oxide samples that have been shown to exhibit spectral similarities to Mars in the visible to near-IR and we compare these data to previous and new transmission spectra of terrestial palagonites. Most of these samples show numerous, diagnostic absorption features in the mid-IR due to Fe(3+) - 0(2-) vibrational transitions, structural and/or bound OH, and/or silicates. These data indicate that high spatial resolution, moderate spectral resolution mid-IR ground-based and spacecraft observations of Mars may be able to detect and uniquely discriminate among different ferric-iron-bearing phases on the Martian surface or in the airborne dust.

Spectral analysis of temperature and Brunt-Vaisala frequency fluctuations observed by radiosondes

NASA Technical Reports Server (NTRS)

Tsuda, T.; Vanzandt, T. E.; Kato, S.; Fukao, S.; Sato, T.

1989-01-01

Recent studies have revealed that vertical wave number spectra of wind velocity and temperture fluctuations in the troposphere and the lower stratosphere are fairly well explained by a saturated gravity wave spectrum. But N(2) (N:Brunt-Vaisala (BV) frequency) spectra seem to be better for testing the scaling of the vertical wave number spectra in layers with different stratifications, beause its energy density is proportional only to the background value of N(2), while that for temperature depends on both the BV frequency and the potential temperature. From temperature profiles observed in June to August 1987 over the MU Observatory, Japan, by using a radiosonde with 30 m height resolution, N(2) spectra are determined in the 2 to 8.5 km (troposphere) and 18.5 to 25 km (lower stratosphere) ranges. Although individual spectra show fairly large day-by-day variability, the slope of the median of 34 spectra agrees reasonably with the theoretical value of -1 in the wave number range of 6 x 10(-4) similar to 3 x 10(-3) (c/m). The ratio of the spectral energy between these two height regions is about equal to the ratio of N(2), consistent with the prediction of saturated gravity wave theory.

A single-photon fluorescence and multi-photon spectroscopic study of atherosclerotic lesions

NASA Astrophysics Data System (ADS)

Smith, Michael S. D.; Ko, Alex C. T.; Ridsdale, Andrew; Schattka, Bernie; Pegoraro, Adrian; Hewko, Mark D.; Shiomi, Masashi; Stolow, Albert; Sowa, Michael G.

2009-06-01

In this study we compare the single-photon autofluorescence and multi-photon emission spectra obtained from the luminal surface of healthy segments of artery with segments where there are early atherosclerotic lesions. Arterial tissue was harvested from atherosclerosis-prone WHHL-MI rabbits (Watanabe heritable hyperlipidemic rabbit-myocardial infarction), an animal model which mimics spontaneous myocardial infarction in humans. Single photon fluorescence emission spectra of samples were acquired using a simple spectrofluorometer set-up with 400 nm excitation. Samples were also investigated using a home built multi-photon microscope based on a Ti:sapphire femto-second oscillator. The excitation wavelength was set at 800 nm with a ~100 femto-second pulse width. Epi-multi-photon spectroscopic signals were collected through a fibre-optics coupled spectrometer. While the single-photon fluorescence spectra of atherosclerotic lesions show minimal spectroscopic difference from those of healthy arterial tissue, the multi-photon spectra collected from atherosclerotic lesions show marked changes in the relative intensity of two-photon excited fluorescence (TPEF) and second-harmonic generation (SHG) signals when compared with those from healthy arterial tissue. The observed sharp increase of the relative SHG signal intensity in a plaque is in agreement with the known pathology of early lesions which have increased collagen content.

Compositional Dependence of Optical and Structural Properties of Nanogranular Mixed ZrO2/ZnO/SnO2 Thin Film

NASA Astrophysics Data System (ADS)

Salari, S.; Ghodsi, F. E.

2018-06-01

A study on the optical properties and photoluminescence (PL) spectra of ternary oxide nanogranular thin films comprising Zr, Zn, and Sn revealed that the change in component ratio could direct the roadmap to improve characteristics of the films. Grazing angle X-ray diffraction analysis showed that incorporation of Sn atoms into the tetragonal structure of Zn/Zr thin film resulted in an amorphous structure. The band gap of film was tunable by precisely controlling the concentration of components. The widening of band gap could correlate to the quantum confinement effect. PL spectra of the composite thin films under excitation at 365 nm showed a sharp red emission with relatively Gaussian line shape, which was intensified in the optimum percentage ratio of 50/30/20. This nearly red emission is attributed to the radiative emission of electrons captured at low-energy traps located near the valence band. An optimum red emission is strongly desirable for use in white LEDs. The comparative study on FTIR spectra of unary, binary, and ternary thin films confirmed successful composition of three different metal oxides in ternary thin films. Detailed investigation on FTIR spectra of ternary compounds revealed that the quenching in PL emission at higher percentage of Sn was originally due to the hydroxyl group.

Polarization Raman spectroscopy to explain rodent models of brittle bone

NASA Astrophysics Data System (ADS)

Makowski, Alexander J.; Nyman, Jeffry S.; Mahadevan-Jansen, Anita

2013-03-01

Activation Transcription Factor 4 (Atf-4) is essential for osteoblast maturation and proper collagen synthesis. We recently found that these bones demonstrate a rare brittleness phenotype, which is independent of bone strength. We utilized a confocal Renishaw Raman microscope (50x objective; NA=.75) to evaluate embedded, polished cross-sections of mouse tibia from both wild-type and knockout mice at 8 weeks of age (24 mice, n<=8 per group). Analysis of peak ratios indicated statistically significant changes in both mineral and collagen; however, compositional changes did not fully encompass biomechanical differences. To investigate the impact of material organization, we acquired colocalized spectra aligning the polarization angle parallel and perpendicular to the long bone axis from wet intact femurs. To validate our results, we used MMP9-/- mice, which have a brittleness phenotype that is not explained by compositional Raman measures. Polarization angle difference spectra show marked significant changes in orientation of these compositional differences when comparing wild type to knockout bones. Relative to wild-type, Atf4 -/- and MMP9 -/- bones show significant differences (t-test; p<0.05) in prominent collagen peaks. Further investigation of known peak ratios illustrates that this physical anisotropy of molecular organization is tightly clustered in brittle knockout bones. Such findings could have alternate interpretations about net collagen orientation or the angular distribution of collagen molecules. Use of polarization specific Raman measurements has implicated a structural profile that furthers our understanding of models of bone brittleness. Polarization content of Raman spectra may prove significant in future studies of brittle fracture and human fracture risk.

Discrimination of wild-growing and cultivated Lentinus edodes by tri-step infrared spectroscopy

NASA Astrophysics Data System (ADS)

Lin, Haojian; Liu, Gang; Yang, Weimei; An, Ran; Ou, Quanhong

2018-01-01

It's not easy to discriminate dried wild-growing Lentinus edodes (WL) and cultivated Lentinus edodes (CL) by conventional method based on the morphological inspection of fruiting bodies. In this paper, fruiting body samples of WL and CL are discriminated by a tri-step IR spectroscopy method, including Fourier transform infrared (FT-IR) spectroscopy, second derivatives infrared (SD-IR) spectroscopy and two-dimensional correlation infrared (2D-IR) spectroscopy under thermal perturbation. The results show that the FT-IR spectra of WL and CL are similar in holistic spectral profile. More significant differences are exhibited in their SD-IR spectra in the range of 1700 - 900 cm-1. Furthermore, more evident differences have been observed in their synchronous 2D-IR spectra in the range of 2970 - 2900, 1678 - 1390, 1250 -1104 and 1090 - 1030 cm-1. The CL has thirteen auto-peaks at 2958, 2921, 1649, 1563, 1450, 1218, 1192, 1161, 1140, 1110, 1082, 1065 and 1047 cm-1, in which the four strongest auto-peaks are at 2921, 1563, 1192 and 1082 cm-1. The WL shows fifteen auto-peaks at 2960, 2937, 2921, 1650, 1615, 1555, 1458, 1219, 1190, 1138, 1111, 1084, 1068, 1048 and 1033 cm-1, in which the four strongest auto-peaks are at 2921, 1650, 1190 and 1068 cm-1. This study shows the potential of FT-IR spectroscopy and 2D correlation analysis in a simple and quick distinction of wild-growing and cultivated mushrooms.

The impacts of environmental variables on water reflectance measured using a lightweight unmanned aerial vehicle (UAV)-based spectrometer system

NASA Astrophysics Data System (ADS)

Zeng, Chuiqing; Richardson, Murray; King, Douglas J.

2017-08-01

Remote sensing methods to study spatial and temporal changes in water quality using satellite or aerial imagery are limited by the inherently low reflectance signal of water across the visible and near infrared spectrum, as well as environmental variables such as surface scattering effects (sun glint), substrate and aquatic vegetation reflectance, and atmospheric effects. This study exploits the low altitude, high-resolution remote sensing capabilities of unmanned aerial vehicle (UAV) platforms to examine the major environmental variables that affect water reflectance acquisition, without the confounding influence of atmospheric effects typical of higher-altitude platforms. After observation and analysis, we found: (1) multiple water spectra measured at the same location had a standard deviation of 10.4%; (2) water spectra changes associated with increasing altitude from 20 m to 100 m were negligible; (3) the difference between mean reflectance at three off-shore locations in an urban water body reached 29.9%; (4) water bottom visibility increased water reflectance by 20.1% in near shore areas compared to deep water spectra in a clear water lake; (5) emergent plants caused the water spectra to shift towards a shape that is characteristic of vegetation, whereas submerged vegetation showed limited effect on water spectra in the studied lake; (6) cloud and sun glint had major effects and caused water spectra to change abruptly; while glint and shadow effects on spectra may balance each other under certain conditions, the water reflectance can also be unpredictable at times due to wave effects and their effects on lines-of-site to calm water; (7) water spectra collected under a variety of different conditions (e.g. multiple locations, waves) resulted in weaker regression models compared to spectra collected under ideal conditions (e.g. single location, no wave), although the resulting model coefficients were relatively stable. The methods and results from this study contribute to better understanding of water reflectance acquisition using remote sensing, and can be applied in UAV-based water quality assessment or to aid in validation of higher altitude imagery.

Circular dichroism spectra of uridine derivatives: ChiraSac study.

PubMed

Miyahara, Tomoo; Nakatsuji, Hiroshi; Wada, Takehiko

2014-04-24

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

Association between mutation spectra and stable and unstable DNA adduct profiles in Salmonella for benzo[a]pyrene and dibenzo[a,l]pyrene.

PubMed

DeMarini, David M; Hanley, Nancy M; Warren, Sarah H; Adams, Linda D; King, Leon C

2011-09-01

Benzo[a]pyrene (BP) and dibenzo[a,l]pyrene (DBP) are two polycyclic aromatic hydrocarbons (PAHs) that exhibit distinctly different mutagenicity and carcinogenicity profiles. Although some studies show that these PAHs produce unstable DNA adducts, conflicting data and arguments have been presented regarding the relative roles of these unstable adducts versus stable adducts, as well as oxidative damage, in the mutagenesis and tumor-mutation spectra of these PAHs. However, no study has determined the mutation spectra along with the stable and unstable DNA adducts in the same system with both PAHs. Thus, we determined the mutagenic potencies and mutation spectra of BP and DBP in strains TA98, TA100 and TA104 of Salmonella, and we also measured the levels of abasic sites (aldehydic-site assay) and characterized the stable DNA adducts ((32)P-postlabeling/HPLC) induced by these PAHs in TA104. Our results for the mutation spectra and site specificity of stable adducts were consistent with those from other systems, showing that DBP was more mutagenic than BP in TA98 and TA100. The mutation spectra of DBP and BP were significantly different in TA98 and TA104, with 24% of the mutations induced by BP in TA98 being complex frameshifts, whereas DBP produced hardly any of these mutations. In TA104, BP produced primarily GC to TA transversions, whereas DBP produced primarily AT to TA transversions. The majority (96%) of stable adducts induced by BP were at guanine, whereas the majority (80%) induced by DBP were at adenine. Although BP induced abasic sites, DBP did not. Most importantly, the proportion of mutations induced by DBP at adenine and guanine paralleled the proportion of stable DNA adducts induced by DBP at adenine and guanine; however, this was not the case for BP. Our results leave open a possible role for unstable DNA adducts in the mutational specificity of BP but not for DBP. Published by Elsevier B.V.

The visible spectrum of Pluto: secular and longitudinal variation

NASA Astrophysics Data System (ADS)

Lorenzi, Vania; Pinilla-Alonso, Noemí; Emery, Joshua P.; Licandro, Javier; Cruikshank, Dale P.; Grundy, Will; Binzel, Richard P.

2015-11-01

Continuous near-infrared spectroscopic observations during the last 30 years enabled the characterization of the Pluto's surface and the study of its variability. Nevertheless, only few data are available in the visible range, where the nature of the complex-organics can be studied.For this reason, we started an observational campaign to obtain the Pluto's relative reflectance in the visible range, with the aim of characterizing the different components of its surface, and providing ground based observations in support of the New Horizons mission. We observed Pluto on six nights in 2014, with the imager/spectrograph ACAM@WHT (La Palma, Spain). We obtained six spectra in the 0.40 - 0.93 µm range, that covered a whole Pluto's rotational period (6.4 days).To study longitudinal variations, we computed for all the spectra the spectral slope, and the position and the depth of the methane ice absorption bands. Also, to search for secular or seasonal variations we compared our data with previously published results.All the spectra present a red slope, indicating the presence of complex organics on Pluto's surface, and show the methane ice absorption bands between 0.73 and 0.90 μm. We also report the detection of the CH4 absorption band at 0.62 μm, already detected in the spectra of Makemake and Eris. The measurement of the band depth at 0.62 μm in the new spectra of Pluto, and in the spectra of Makemake and Eris, permits us to estimate the Lambert coefficient, not measured yet at this wavelength, at a temperature of 30 K and 40 K.We find that all the CH4 bands present a blue shift. This shift is minimum at the Charon-facing hemisphere, where the CH4 is also more abundant, indicating a higher degree of saturation of CH4 in the CH4:N2 dilution at this hemisphere.Comparing with data in the literature, we found that the longitudinal and secular variations of the parameters measured in our spectra are in accordance with previous results and with the distribution of the dark and bright material as showed by the Pluto's albedo maps from New Horizons.In 2015, new observations were run quasi-simultaneously with the New Horizons flyby at 10 different Pluto longitudes (July 3 to 14) . The data are currently being reduced.

Electronic structure investigations of 4-aminophthal hydrazide by UV-visible, NMR spectral studies and HOMO-LUMO analysis by ab initio and DFT calculations.

PubMed

Sambathkumar, K; Jeyavijayan, S; Arivazhagan, M

2015-08-05

Combined experimental and theoretical studies were conducted on the molecular structure and vibrational spectra of 4-AminoPhthalhydrazide (APH). The FT-IR and FT-Raman spectra of APH were recorded in the solid phase. The molecular geometry and vibrational frequencies of APH in the ground state have been calculated by using the ab initio HF (Hartree-Fock) and density functional methods (B3LYP) invoking 6-311+G(d,p) basis set. The optimized geometric bond lengths and bond angles obtained by HF and B3LYP method show best agreement with the experimental values. Comparison of the observed fundamental vibrational frequencies of APH with calculated results by HF and density functional methods indicates that B3LYP is superior to the scaled Hartree-Fock approach for molecular vibrational problems. The difference between the observed and scaled wave number values of most of the fundamentals is very small. A detailed interpretation of the NMR spectra of APH was also reported. The theoretical spectrograms for infrared and Raman spectra of the title molecule have been constructed. UV-vis spectrum of the compound was recorded and the electronic properties, such as HOMO and LUMO energies, were performed by time dependent density functional theory (TD-DFT) approach. Finally the calculations results were applied to simulated infrared and Raman spectra of the title compound which show good agreement with observed spectra. And the temperature dependence of the thermodynamic properties of constant pressure (Cp), entropy (S) and enthalpy change (ΔH0→T) for APH were also determined. Copyright © 2015 Elsevier B.V. All rights reserved.

Method for calibrating mass spectrometers

DOEpatents

Anderson, Gordon A [Benton City, WA; Brands, Michael D [Richland, WA; Bruce, James E [Schwenksville, PA; Pasa-Tolic, Ljiljana [Richland, WA; Smith, Richard D [Richland, WA

2002-12-24

A method whereby a mass spectra generated by a mass spectrometer is calibrated by shifting the parameters used by the spectrometer to assign masses to the spectra in a manner which reconciles the signal of ions within the spectra having equal mass but differing charge states, or by reconciling ions having known differences in mass to relative values consistent with those known differences. In this manner, the mass spectrometer is calibrated without the need for standards while allowing the generation of a highly accurate mass spectra by the instrument.

Study on Mössbauer spectra of hemoglobin in thalassemia

NASA Astrophysics Data System (ADS)

Xuanhui, Guo; Nanming, Zhao; Xiufang, Zhang; Naifei, Gao; Youwen, Huang; Rongxin, Wang

1988-02-01

The57Fe Mössbauer spectra of erythrocytes in normal subjects and nine patients of different thalassemias were studied. Together with clinical analysis, the correlation between the components in the spectra and different types of anemias was discussed.

Nano/microstructure and optical properties of ZnO particles precipitated from zinc acetylacetonate

NASA Astrophysics Data System (ADS)

Petrović, Željka; Ristić, Mira; Musić, Svetozar; Fabián, Martin

2015-06-01

The influence of experimental conditions on the nano/microstructure and optical properties of ZnO particles produced by rapid hydrolysis of zinc acetylacetonate, followed by aging of the precipitation system at 160 °C, was investigated. Samples were characterized by XRD, FE scanning electron microscopy (FE-SEM), FT-IR, UV/Vis/NIR and photoluminescence (PL) spectroscopies. XRD patterns of all samples were assigned to the hexagonal ZnO phase (wurtzite-type), as well as the corresponding FT-IR spectra. FE-SEM inspection showed a high dependence of the ZnO nano/microstructure on the chemical composition of the reaction mixture and autoclaving time after the rapid hydrolysis of zinc acetylacetonate. Microstructural differences were noticed between C2H5OH/H2O and H2O media, as well as under the influence of NH4OH addition. Measurements of nanocrystallite sizes showed no significant preferential orientation in the (1 0 0) and (0 0 2) directions relative to the (1 0 1) and (1 1 0) directions. Somewhat smaller crystallite sizes were noticed for ZnO samples synthesized by adding the NH4OH solution. Dissolution/recrystallization of ZnO particles played an important role in the formation of different ZnO nano/microstructures. The band gap values for prepared ZnO samples were calculated on the basis of recorded UV/Vis spectra. PL spectra were recorded for ZnO samples in powder form and their suspensions in pure ethanol. Noticed differences are discussed.

Laboratory spectroscopy of HED meteorites

NASA Astrophysics Data System (ADS)

Farina, M.; Coradini, A.; Carli, C.; Ammannito, E.; Consolmagno, G.; De sanctis, M.; Di Iorio, T.; Turrini, D.

2011-12-01

4 Vesta is one of the largest and the most massive asteroid in the Main Asteroid Belt. This asteroid possesses a basaltic surface and apparently formed and differentiated very early in the history of the solar system. There are strong evidences that indicate Vesta as the parent body of Howardites, Diogenites and Eucrites (HEDs). HED meteorites are a subgroup of achondrite meteorites and they are a suite of rocks that formed at high temperature and experienced igneous processing similar to the magmatic rocks found on Earth. The visible and near-infrared (VNIR) reflectance spectra of Vesta's surface show high similarity with the laboratory spectra of HED meteorites. Vesta and HEDs spectra have two crystal field absorption bands close to 0.9 μm and 1.9 μm indicative of the presence of ferrous iron in pyroxenes. The HEDs differ from each other primarily based on variation in pyroxene composition and the pyroxene-plagioclase ratio as well as rocks texture characteristics (e.g., size of crystals). These differences suggest that a combined VNIR spectra studies of Vesta and HED meteorites might reveal the different characteristics of the surface compositions and shed new light on the origin and the thermal history of Vesta. Moreover the link between Vesta and HEDs could provide a test bed to understand the short-lived radionuclide-driven differentiation of planetary bodies. Here we present preliminary result of a study of spectral characteristics of different HED samples, provided to us by the Vatican Observatory. Bidirectional reflectance spectra of slabs of meteorites are performed in the VNIR, between (0.35/2.50) μm, using a Fieldspec spectrometer mounted on a goniometer, in use at the SLAB (Spectroscopy laboratory, INAF, Rome). The spectra are acquired in standard conditions with an incidence angle i=30o and an emission angle e=0o, measuring a spot with a diameter of 5 mm. Different Howardite, Diogenite and Eucrite samples are "mapped" considering several spots on the surface of the slabs to define their spectral variability between samples representing the different types of HEDs and to describe the spectral heterogeneity for each samples. A preliminary comparison with mineralogical and petrographic characteristics has been done describing hand samples and their thin sections. These data will be incorporated in a spectral library that could be an useful tool for the interpretation of data acquired by the Dawn mission in orbit on Vesta.

Ultra-violet and visible absorption characterization of explosives by differential reflectometry.

PubMed

Dubroca, Thierry; Moyant, Kyle; Hummel, Rolf E

2013-03-15

This study presents some optical properties of TNT (2,4,6-trinitrotoluene), RDX, HMX and tetryl, specifically their absorption spectra as a function of concentration in various solvents in the ultraviolet and visible portion of the electromagnetic spectrum. We utilize a standoff explosives detection method, called differential reflectometry (DR). TNT was diluted in six different solvents (acetone, acetonitrile, ethanol, ethyl acetate, methanol, and toluene), which allowed for a direct comparison of absorption features over a wide range of concentrations. A line-shape analysis was adopted with great accuracy (R(2)>0.99) to model the absorption features of TNT in differential reflectivity spectra. We observed a blue shift in the pertinent absorption band with decreasing TNT concentration for all solvents. Moreover, using this technique, it was found that for all utilized solvents the concentration of TNT as well as of RDX, HMX, and tetryl, measured as a function of the transition wavelength of the ultra-violet absorption edge in differential reflectivity spectra shows three distinct regions. A model is presented to explain this behavior which is based on intermolecular hydrogen bonding of explosives molecules with themselves (or lack thereof) at different concentrations. Other intermolecular forces such as dipole-dipole interactions, London dispersion forces and π-stacking contribute to slight variations in the resulting spectra, which were determined to be rather insignificant in comparison to hydrogen bonding. The results are aimed towards a better understanding of the DR spectra of explosives energetic materials. Copyright © 2012 Elsevier B.V. All rights reserved.

Novel absorptivity centering method utilizing normalized and factorized spectra for analysis of mixtures with overlapping spectra in different matrices using built-in spectrophotometer software

NASA Astrophysics Data System (ADS)

Lotfy, Hayam Mahmoud; Omran, Yasmin Rostom

2018-07-01

A novel, simple, rapid, accurate, and economical spectrophotometric method, namely absorptivity centering (a-Centering) has been developed and validated for the simultaneous determination of mixtures with partially and completely overlapping spectra in different matrices using either normalized or factorized spectrum using built-in spectrophotometer software without a need of special purchased program. Mixture I (Mix I) composed of Simvastatin (SM) and Ezetimibe (EZ) is the one with partial overlapping spectra formulated as tablets, while mixture II (Mix II) formed by Chloramphenicol (CPL) and Prednisolone acetate (PA) is that with complete overlapping spectra formulated as eye drops. These procedures do not require any separation steps. Resolution of spectrally overlapping binary mixtures has been achieved getting recovered zero-order (D0) spectrum of each drug, then absorbance was recorded at their maxima 238, 233.5, 273 and 242.5 nm for SM, EZ, CPL and PA, respectively. Calibration graphs were established with good correlation coefficients. The method shows significant advantages as simplicity, minimal data manipulation besides maximum reproducibility and robustness. Moreover, it was validated according to ICH guidelines. Selectivity was tested using laboratory-prepared mixtures. Accuracy, precision and repeatability were found to be within the acceptable limits. The proposed method is good enough to be applied to an assay of drugs in their combined formulations without any interference from excipients. The obtained results were statistically compared with those of the reported and official methods by applying t-test and F-test at 95% confidence level concluding that there is no significant difference with regard to accuracy and precision. Generally, this method could be used successfully for the routine quality control testing.

Novel absorptivity centering method utilizing normalized and factorized spectra for analysis of mixtures with overlapping spectra in different matrices using built-in spectrophotometer software.

PubMed

Lotfy, Hayam Mahmoud; Omran, Yasmin Rostom

2018-07-05

A novel, simple, rapid, accurate, and economical spectrophotometric method, namely absorptivity centering (a-Centering) has been developed and validated for the simultaneous determination of mixtures with partially and completely overlapping spectra in different matrices using either normalized or factorized spectrum using built-in spectrophotometer software without a need of special purchased program. Mixture I (Mix I) composed of Simvastatin (SM) and Ezetimibe (EZ) is the one with partial overlapping spectra formulated as tablets, while mixture II (Mix II) formed by Chloramphenicol (CPL) and Prednisolone acetate (PA) is that with complete overlapping spectra formulated as eye drops. These procedures do not require any separation steps. Resolution of spectrally overlapping binary mixtures has been achieved getting recovered zero-order (D 0 ) spectrum of each drug, then absorbance was recorded at their maxima 238, 233.5, 273 and 242.5 nm for SM, EZ, CPL and PA, respectively. Calibration graphs were established with good correlation coefficients. The method shows significant advantages as simplicity, minimal data manipulation besides maximum reproducibility and robustness. Moreover, it was validated according to ICH guidelines. Selectivity was tested using laboratory-prepared mixtures. Accuracy, precision and repeatability were found to be within the acceptable limits. The proposed method is good enough to be applied to an assay of drugs in their combined formulations without any interference from excipients. The obtained results were statistically compared with those of the reported and official methods by applying t-test and F-test at 95% confidence level concluding that there is no significant difference with regard to accuracy and precision. Generally, this method could be used successfully for the routine quality control testing. Copyright © 2018 Elsevier B.V. All rights reserved.

Temperature dependence of metal-enhanced fluorescence of photosystem I from Thermosynechococcus elongatus.

PubMed

Ashraf, Imran; Konrad, Alexander; Lokstein, Heiko; Skandary, Sepideh; Metzger, Michael; Djouda, Joseph M; Maurer, Thomas; Adam, Pierre M; Meixner, Alfred J; Brecht, Marc

2017-03-23

We report the temperature dependence of metal-enhanced fluorescence (MEF) of individual photosystem I (PSI) complexes from Thermosynechococcus elongatus (T. elongatus) coupled to gold nanoparticles (AuNPs). A strong temperature dependence of shape and intensity of the emission spectra is observed when PSI is coupled to AuNPs. For each temperature, the enhancement factor (EF) is calculated by comparing the intensity of individual AuNP-coupled PSI to the mean intensity of 'uncoupled' PSI. At cryogenic temperature (1.6 K) the average EF was 4.3-fold. Upon increasing the temperature to 250 K the EF increases to 84-fold. Single complexes show even higher EFs up to 441.0-fold. At increasing temperatures the different spectral pools of PSI from T. elongatus become distinguishable. These pools are affected differently by the plasmonic interactions and show different enhancements. The remarkable increase of the EFs is explained by a rate model including the temperature dependence of the fluorescence yield of PSI and the spectral overlap between absorption and emission spectra of AuNPs and PSI, respectively.

Effects of acid catalyst type on structural, morphological, and optoelectrical properties of spin-coated TiO2 thin film

NASA Astrophysics Data System (ADS)

Golobostanfard, Mohammad Reza; Abdizadeh, Hossein

2013-03-01

The effects of different acid catalysts of nitric acid, hydrochloric acid, sulfuric acid, phosphoric acid, boric acid, acetic acid, and citric acid on structural, morphological, and optoelectrical properties of nanocrystalline spin-coated TiO2 thin films synthesized via alkoxide sol-gel route were investigated. It was found that only the sols with HNO3 and HCl are suitable for film preparation. The X-ray diffractometry and Raman analysis showed that crystalline phases could be controlled by the type of acid catalyst. Although the H2SO4 sol shows good stability, it causes extremely different morphology to form due to its different sol nature and high contact angle. Fourier transformed infrared spectra confirmed the presence of acid anion species in all samples even after calcination. Furthermore, it was inferred from UV-visable absorption spectra that although the band gap and thickness of the films are independent of acid catalyst type, the refractive index and porosity of the films are strongly affected by the type of acids.

Nanoscale Structure of Urethane/Urea Elastomeric Films

NASA Astrophysics Data System (ADS)

Reis, Dennys; Trindade, Ana C.; Godinho, Maria Helena; Silva, Laura C.; do Carmo Gonçalves, Maria; Neto, Antônio M. Figueiredo

2017-02-01

The nanostructure of urethane/urea elastomeric membranes was investigated by small-angle X-ray scattering (SAXS) in order to establish relationships between their structure and mechanical properties. The networks were made up of polypropylene oxide (PPO) and polybutadiene (PB) segments. The structural differences were investigated in two types of membranes with the same composition but with different thermal treatment after casting. Type I was cured at 70-80 °C and type II at 20 °C. Both membranes showed similar phase separation by TEM, with nanodomains rich in PB or PPO and 25 nm dimensions. The main difference between type I and type II membranes was found by SAXS. The type I membrane spectra showed, besides a broad band at a 27-nm q value (modulus of the scattering vector), an extra band at 6 nm, which was not observed in the type II membrane. The SAXS spectra were interpreted in terms of PPO, PB soft segments, and urethane/urea links, as well as hard moiety segregation in the reaction medium. This additional segregation ( q = 7 nm), although subtle, results in diverse mechanical behavior of in both membranes.

Identification of Organics in Ice Grains from Enceladus

NASA Astrophysics Data System (ADS)

Khawaja, N.; Postberg, F.; Reviol, R.; Nölle, L.; Klenner, F.; Srama, R.

2015-12-01

The Cosmic Dust Analyzer (CDA) aboard the Cassini spacecraft performs in-situ measurements of the chemical composition of icy dust grains impinging onto the target surface. The instrument recorded cationic Time-of-Flight (ToF) mass spectra of organic-bearing ice grains emitted from Enceladus at different impact velocities causing different molecular fragmentation patterns [1,2]. Here we present a detailed analysis of these spectra (Type-2) to identify the composition of organic material embedded in Enceladus ice grains. The organic compounds display a great compositional diversity, which indicates varying contributions of several organic species. The spectra analysis is supported by a large-scale laboratory ground campaign yielding a library of analogue spectra for organic material embedded in a water ice matrix. To mimic the identified pattern of cationic fragments in organic enriched spectra we use a laboratory setup: Infrared Free Liquid MALDI ToF Mass Spectrometer (IR-FL-MALDI-ToF-MS). An infrared laser is used to disperse a liquid micro-beam of a water-solution to get cationic fragments. The laser energy is adjusted to simulate different impact velocities of ice particles on CDA [3]. So far we have identified characteristic fragment patterns of at least three classes of organic molecules: (i) aromatic species, (ii) amines, and (iii) carbonyl group species. (i) ice grains containing aromatic species are identified by a series of characteristic aromatic fragment cations (ii) ice grains containing amines are identified by a pronounced ammonium cation and (iii) ice grains containing carbonyl compounds are specified by a characteristic acylium cation in conjunction with certain others mass lines. Besides aromatic, amine and carbonyl species, Type-2 spectra also show contributions from other, yet un-specified, organic species. Typically, fragment cations of aromatic compounds are stable at impact velocities up-to 15km/s whereas cations of amines and carbonyl species are stable at velocities below 8km/s. Work is in progress to quantify concentrations of the identified species and to assign yet un-specified organic mass lines in Type 2 spectra. Ref: [1]Postberg et al., Icarus-193,2008. [2]Postberg et al., Nature-459,2009. [3]Beinsen, A., University of Göttingen, Dissertation (2011).

Prediction of recrystallization behavior of troglitazone/polyvinylpyrrolidone solid dispersion by solid-state NMR.

PubMed

Ito, Atsutoshi; Watanabe, Tomoyuki; Yada, Shuichi; Hamaura, Takeshi; Nakagami, Hiroaki; Higashi, Kenjirou; Moribe, Kunikazu; Yamamoto, Keiji

2010-01-04

The purpose of this study was to elaborate the relationship between the (13)C CP/MAS NMR spectra and the recrystallization behavior during the storage of troglitazone solid dispersions. The solid dispersions were prepared by either the solvent method or by co-grinding. The recrystallization behavior under storage conditions at 40 degrees C/94% RH was evaluated by the Kolmogorov-Johnson-Mehl-Avrami (KJMA) equation. Solid dispersions prepared by the solvent method or by prolonged grinding brought about inhibition of the nucleation and the nuclei growth at the same time. No differences in the PXRD profiles were found in the samples prepared by the co-grinding and solvent methods, however, (13)C CP/MAS NMR showed significant differences in the spectra. The correlation coefficients using partial least square regression analysis between the PXRD profiles and the apparent nuclei-growth constant or induction period to nucleation were 0.1305 or 0.6350, respectively. In contrast, those between the (13)C CP/MAS NMR spectra and the constant or the period were 0.9916 or 0.9838, respectively. The (13)C CP/MAS NMR spectra had good correlation with the recrystallization kinetic parameters evaluated by the KJMA equation. Consequently, solid-state NMR was judged to be a useful tool for the prediction of the recrystallization behavior of solid dispersions.

Hydration of amino acids: FTIR spectra and molecular dynamics studies.

PubMed

Panuszko, Aneta; Adamczak, Beata; Czub, Jacek; Gojło, Emilia; Stangret, Janusz

2015-11-01

The hydration of selected amino acids, alanine, glycine, proline, valine, isoleucine and phenylalanine, has been studied in aqueous solutions by means of FTIR spectra of HDO isotopically diluted in H2O. The difference spectra procedure and the chemometric method have been applied to remove the contribution of bulk water and thus to separate the spectra of solute-affected HDO. To support interpretation of obtained spectral results, molecular dynamics simulations of amino acids were performed. The structural-energetic characteristic of these solute-affected water molecules shows that, on average, water affected by amino acids forms stronger and shorter H-bonds than those in pure water. Differences in the influence of amino acids on water structure have been noticed. The effect of the hydrophobic side chain of an amino acid on the solvent interactions seems to be enhanced because of the specific cooperative coupling of water strong H-bond chain, connecting the carboxyl and amino groups, with the clathrate-like H-bond network surrounding the hydrocarbon side chain. The parameter derived from the spectral data, which corresponds to the contributions of the population of weak hydrogen bonds of water molecules which have been substituted by the stronger ones in the hydration sphere of amino acids, correlated well with the amino acid hydrophobicity indexes.

Removal of atmospheric features in near infrared spectra by means of principal component analysis and target transformation on Mars: I. Method

NASA Astrophysics Data System (ADS)

Geminale, A.; Grassi, D.; Altieri, F.; Serventi, G.; Carli, C.; Carrozzo, F. G.; Sgavetti, M.; Orosei, R.; D'Aversa, E.; Bellucci, G.; Frigeri, A.

2015-06-01

The aim of this work is to extract the surface contribution in the martian visible/near-infrared spectra removing the atmospheric components by means of Principal Component Analysis (PCA) and target transformation (TT). The developed technique is suitable for separating spectral components in a data set large enough to enable an effective usage of statistical methods, in support to the more common approaches to remove the gaseous component. In this context, a key role is played by the estimation, from the spectral population, of the covariance matrix that describes the statistical correlation of the signal among different points in the spectrum. As a general rule, the covariance matrix becomes more and more meaningful increasing the size of initial population, justifying therefore the importance of sizable datasets. Data collected by imaging spectrometers, such as the OMEGA (Observatoire pour la Minéralogie, l'Eau, les Glaces et l'Activité) instrument on board the ESA mission Mars Express (MEx), are particularly suitable for this purpose since it includes in the same session of observation a large number of spectra with different content of aerosols, gases and mineralogy. The methodology presented in this work has been first validated using a simulated dataset of spectra to evaluate its accuracy. Then, it has been applied to the analysis of OMEGA sessions over Nili Fossae and Mawrth Vallis regions, which have been already widely studied because of the presence of hydrated minerals. These minerals are key components of the surface to investigate the presence of liquid water flowing on the martian surface in the Noachian period. Moreover, since a correction for the atmospheric aerosols (dust) component is also applied to these observations, the present work is able to completely remove the atmospheric contribution from the analysed spectra. Once the surface reflectance, free from atmospheric contributions, has been obtained, the Modified Gaussian Model (MGM) has been applied to spectra showing the hydrated phase. Silicates and iron-bearing hydrated minerals have been identified by means of the electronic transitions of Fe2+ between 0.8 and 1.2 μm, while at longer wavelengths the hydrated mineralogy is identified by overtones of the OH group. Surface reflectance spectra, as derived through the method discussed in this paper, clearly show a lower level of the atmospheric residuals in the 1.9 hydration band, thus resulting in a better match with the MGM deconvolution parameters found for the laboratory spectra of martian hydrated mineral analogues and allowing a deeper investigation of this spectral range.

Experimental aspects in acquisition of wide bandwidth solid-state MAS NMR spectra of low-γ nuclei with different opportunities on two commercial NMR spectrometers

NASA Astrophysics Data System (ADS)

Jakobsen, Hans J.; Bildsøe, Henrik; Gan, Zhehong; Brey, William W.

2011-08-01

The acquisition and different appearances observed for wide bandwidth solid-state MAS NMR spectra of low-γ nuclei, using 14N as an illustrative nucleus and employing two different commercial spectrometers (Varian, 14.1 T and Bruker, 19.6 T), have been compared/evaluated and optimized from an experimental NMR and an electronic engineering point of view, to account for the huge differences in these spectra. The large differences in their spectral appearances, employing the recommended/standard experimental set-up for the two different spectrometers, are shown to be associated with quite large differences in the electronic design of the two types of preamplifiers, which are connected to their respective probes through a 50 Ω cable, and are here completely accounted for. This has led to different opportunities for optimum performances in the acquisition of nearly ideal wide bandwidth spectra for low-γ nuclei on the two spectrometers by careful evaluation of the length for the 50 Ω probe-to-preamp cable for the Varian system and appropriate changes to the bandwidth ( Q) of the NMR probe used on the Bruker spectrometer. Earlier, we reported quite distorted spectra obtained with Varian Unity INOVA spectrometers (at 11.4 and 14.1 T) in several exploratory wide bandwidth 14N MAS NMR studies of inorganic nitrates and amino acids. These spectra have now been compared/evaluated with fully analyzed 14N MAS spectra correspondingly acquired at 19.6 T on a Bruker spectrometer. It is shown that our upgraded version of the STARS simulation/iterative-fitting software is capable of providing identical sets for the molecular spectral parameters and corresponding fits to the experimental spectra, which fully agree with the electronic measurements, despite the highly different appearances for the MAS NMR spectra acquired on the Varian and Bruker spectrometers.

Composition-dependent photoluminescence and electronic structure of 2-dimensional borocarbonitrides, BC X N (x = 1, 5)

NASA Astrophysics Data System (ADS)

Moses, Kota; Shirodkar, Sharmila N.; Waghmare, U. V.; Rao, C. N. R.

2014-04-01

Layered borocarbonitrides BCN and BC5N with a wide difference in composition have been prepared by the urea route. These 2D materials show a significant difference in the photoluminescence spectra, with BCN and BC5N showing maxima at 340 and 410 nm (3.61 and 3.0 eV), besides exhibiting different electrical resistivities. First-principles calculations show that BCN and BC5N are associated with different band gaps, the gap of the carbon-rich composition being lower. The change in the electronic structure and properties is related to the composition of BC X N i.e. the ordering of the graphene and BN domains.

Raman spectroscopic investigation of spinal cord injury in a rat model

NASA Astrophysics Data System (ADS)

Saxena, Tarun; Deng, Bin; Stelzner, Dennis; Hasenwinkel, Julie; Chaiken, Joseph

2011-02-01

Raman spectroscopy was used to study temporal molecular changes associated with spinal cord injury (SCI) in a rat model. Raman spectra of saline-perfused, injured, and healthy rat spinal cords were obtained and compared. Two injury models, a lateral hemisection and a moderate contusion were investigated. The net fluorescence and the Raman spectra showed clear differences between the injured and healthy spinal cords. Based on extensive histological and biochemical characterization of SCI available in the literature, these differences were hypothesized to be due to cell death, demyelination, and changes in the extracellular matrix composition, such as increased expression of proteoglycans and hyaluronic acid, at the site of injury where the glial scar forms. Further, analysis of difference spectra indicated the presence of carbonyl containing compounds, hypothesized to be products of lipid peroxidation and acid catalyzed hydrolysis of glycosaminoglycan moieties. These results compared well with in vitro experiments conducted on chondroitin sulfate sugars. Since the glial scar is thought to be a potent biochemical barrier to nerve regeneration, this observation suggests the possibility of using near infrared Raman spectroscopy to study injury progression and explore potential treatments ex vivo, and ultimately monitor potential remedial treatments within the spinal cord in vivo.

Effect of Red Light-Emitting Diodes Irradiation on Hemoglobin for Potential Hypertension Treatment Based on Confocal Micro-Raman Spectroscopy.

PubMed

Qiu, Xuejun; Huang, Hanchuan; Huang, Zhitong; Zhuang, Zhengfei; Guo, Zhouyi; Liu, Songhao

2017-01-01

Red light-emitting diodes (LED) were used to irradiate the isolated hypertension hemoglobin (Hb) and Raman spectra difference was recorded using confocal micro-Raman spectroscopy. Differences were observed between the controlled and irradiated Hb by comparing the spectra records. The Raman spectrum at the 1399 cm -1 band decreased following prolonged LED irradiation. The intensity of the 1639 cm -1 band decreased dramatically in the first five minutes and then gradually increased in a time-dependent manner. This observation indicated that LED irradiation increased the ability of oxygen binding in Hb. The appearance of the heme aggregation band at 1399 cm -1 , in addition to the oxygen marker band at 1639 cm -1 , indicated that, in our study, 30 min of irradiation with 15.0 mW was suitable for inhibiting heme aggregation and enhancing the oxygen-carrying capacity of Hb. Principal component analysis showed a one-to-one relationship between irradiated Hb at different time points and the corresponding Raman spectra. Our approach could be used to analyze the hemoglobin from patients with confocal micro-Raman spectroscopy and is helpful for developing new nondrug hypertension therapy.

Smart manipulation of ratio spectra for resolving a pharmaceutical mixture of Methocarbamol and Paracetamol

NASA Astrophysics Data System (ADS)

Essam, Hebatallah M.; Abd-El Rahman, Mohamed K.

2015-04-01

Two smart, specific, accurate and precise spectrophotometric methods manipulating ratio spectra are developed for simultaneous determination of Methocarbamol (METH) and Paracetamol (PAR) in their combined pharmaceutical formulation without preliminary separation. Method A, is an extended ratio subtraction one (EXRSM) coupled with ratio subtraction method (RSM), which depends on subtraction of the plateau values from the ratio spectrum. Method B is a ratio difference spectrophotometric one (RDM) which measures the difference in amplitudes of ratio spectra between 278 and 286 nm for METH and 247 and 260 nm for PAR. The calibration curves are linear over the concentration range of 10-100 μg mL-1 and 2-20 μg mL-1 for METH and PAR, respectively. The specificity of the developed methods was investigated by analyzing different laboratory prepared mixtures of the two drugs. Both methods were applied successfully for the determination of the selected drugs in their combined dosage form. Furthermore, validation was performed according to ICH guidelines; accuracy, precision and repeatability are found to be within the acceptable limits. Statistical studies showed that both methods can be competitively applied in quality control laboratories.

Preparation, characterization, physical properties, and photoconducting behaviour of anthracene derivative nanowires

NASA Astrophysics Data System (ADS)

Xiao, Jinchong; Yin, Zongyou; Yang, Bo; Liu, Yi; Ji, Li; Guo, Jun; Huang, Ling; Liu, Xuewei; Yan, Qingyu; Zhang, Hua; Zhang, Qichun

2011-11-01

Organic nanowires of 9,10-dibromoanthracene (DBA) and 9,10-dicyanoanthracene (DCNA) were obtained by adding the THF solution of DBA/DCNA into water containing P123 surfactants. The as-prepared nanowires were characterized by UV-vis, fluorescence spectra, Field Emission Scanning Electron Microscopy (FESEM), and Transmission Electron Microscopy (TEM). We found that DBA and DCNA nanowires emitted green light rather than blue light for molecules in THF solution. The red-shift UV and fluorescent spectra of DBA and DCNA nanowires implied that these nanowires were formed through J-aggregation. The photoconducting study of DBA/DCNA nanowire-based network on rGO/SiO2/Si shows different photocurrent behaviors upon irradiation, which displayed that electron transfer from DCNA nanowire to rGO was stronger than that of DBA nanowires to rGO.Organic nanowires of 9,10-dibromoanthracene (DBA) and 9,10-dicyanoanthracene (DCNA) were obtained by adding the THF solution of DBA/DCNA into water containing P123 surfactants. The as-prepared nanowires were characterized by UV-vis, fluorescence spectra, Field Emission Scanning Electron Microscopy (FESEM), and Transmission Electron Microscopy (TEM). We found that DBA and DCNA nanowires emitted green light rather than blue light for molecules in THF solution. The red-shift UV and fluorescent spectra of DBA and DCNA nanowires implied that these nanowires were formed through J-aggregation. The photoconducting study of DBA/DCNA nanowire-based network on rGO/SiO2/Si shows different photocurrent behaviors upon irradiation, which displayed that electron transfer from DCNA nanowire to rGO was stronger than that of DBA nanowires to rGO. Electronic supplementary information (ESI) available: XRD patterns and simulations, and FT-IR spectra. CCDC reference numbers 840471. For ESI and crystallographic data in CIF or other electronic format see DOI: 10.1039/c1nr10655d

Calcium to phosphate ratio measurements in calcium phosphates using LIBS

NASA Astrophysics Data System (ADS)

Tariq, U.; Haider, Z.; Chaudhary, K.; Hussain, R.; Ali, J.

2018-05-01

In this study, we report the measurement of Ca/P ratio of hydroxyapatite using LIBS. Hydroxyapatite was prepared by wet chemical precipitation method with different stoichiometric ratios of Ca and P (1.5, 1.6, 1.67, 1.70, 1.80). Samples were then pelletized using KBr as a binder under a hydraulic press. Samples were irradiated with a laser beam and corresponding spectra were recorded. Spectra were further analyzed to calculate the Ca/P ratio which was then compared with the EDX for validation. LIBS results showed promise with a deviation of < 5% with the Stoichiometric ratios and EDX results.

Rotating samples in FT-RAMAN spectrometers

NASA Astrophysics Data System (ADS)

De Paepe, A. T. G.; Dyke, J. M.; Hendra, P. J.; Langkilde, F. W.

1997-11-01

It is customary to rotate samples in Raman spectroscopy to avoid absorption or sample heating. In FT-Raman experiments the rotation is always shown (typically 30-60 rpm) because higher speeds are thought to generate noise in the spectra. In this article we show that more rapid rotation is possible. A tablet containing maleic acid and one made up of sub-millimetre silica particles with metoprolol succinate as active ingredient were rotated at different speeds, up to 6760 rpm. The FT-Raman spectra were recorded and studied. We conclude that it is perfectly acceptable to rotate samples up to 1500 rpm.

Resonance Raman study of a two-chromophore system. The 2:1 complex of hexamethylbenzene with tetracyanoethylene

NASA Astrophysics Data System (ADS)

Mark Britt, B.; McHale, Jeanne L.

1997-05-01

Raman excitation profiles are presented for the 2:1 electron donor-acceptor (EDA) complex of hexamethylbenzene (HMB) and tetracyanoethylene (TCNE) in cyclohexane. Though the absorption and Raman spectra of the 1:1 and 2:1 complexes are similar, distinct differences are found in the Raman excitation profiles (REPs) of vibrational modes common to both systems. REPs of the 2:1 complex show intensity cancellation that is taken as evidence for interference of two charge-transfer excited states. The implications of the observed spectra concerning excited state electron delocalization are considered.

Predicting charmonium and bottomonium spectra with a quark harmonic oscillator

NASA Technical Reports Server (NTRS)

Norbury, J. W.; Badavi, F. F.; Townsend, L. W.

1986-01-01

The nonrelativistic quark model is applied to heavy (nonrelativistic) meson (two-body) systems to obtain sufficiently accurate predictions of the spin-averaged mass levels of the charmonium and bottomonium spectra as an example of the three-dimensional harmonic oscillator. The present calculations do not include any spin dependence, but rather, mass values are averaged for different spins. Results for a charmed quark mass value of 1500 MeV/c-squared show that the simple harmonic oscillator model provides good agreement with experimental values for 3P states, and adequate agreement for the 3S1 states.

Iron meteorite fragment studied by atomic and nuclear analytical methods

NASA Astrophysics Data System (ADS)

Cesnek, Martin; Štefánik, Milan; Kmječ, Tomáš; Miglierini, Marcel

2016-10-01

Chemical and structural compositions of a fragment of Sikhote-Alin iron meteorite were investigated by X-ray fluorescence analysis (XRF), neutron activation analysis (NAA) and Mössbauer spectroscopy (MS). XRF and NAA revealed the presence of chemical elements which are characteristic for iron meteorites. XRF also showed a significant amount of Si and Al on the surface of the fragment. MS spectra revealed possible presence of α-Fe(Ni, Co) phase with different local Ni concentration. Furthermore, paramagnetic singlet was detected in Mössbauer spectra recorded at room temperature and at 4.2 K.

Can we scan the supernova model space for collective oscillations?

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

Pehlivan, Y., E-mail: yamac.pehlivan@msgsu.edu.tr; National Astronomical Observatory of Japan 2-21-1 Osawa, Mitaka, Tokyo, 181-8588; Subaşı, A. L.

Collective neutrino oscillations in a core collapse supernova is a many-body phenomenon which can transform the neutrino energy spectra through emergent effects. One example of this behavior is the neutrino spectral swaps in which neutrinos of different flavors partially or completely exchange their spectra. In this talk, we address the question of how model dependent this behavior is. In particular, we demonstrate that these swaps may be independent of the mean field approximation that is typically employed in numerical treatments by showing an example of a spectral swap in the exact many-body picture.

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.

Investigation on target normal sheath acceleration through measurements of ions energy distribution

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

Tudisco, S., E-mail: tudisco@lns.infn.it; Cirrone, G. A. P.; Mascali, D.

2016-02-15

An experimental campaign aiming at investigating the ion acceleration mechanisms through laser-matter interaction in femtosecond domain has been carried out at the Intense Laser Irradiation Laboratory facility with a laser intensity of up to 2 × 10{sup 19} W/cm{sup 2}. A Thomson parabola spectrometer was used to obtain the spectra of the ions of the different species accelerated. Here, we show the energy spectra of light-ions and we discuss their dependence on structural characteristics of the target and the role of surface and target bulk in the acceleration process.

Super-Resolution Imaging of Molecular Emission Spectra and Single Molecule Spectral Fluctuations

PubMed Central

Mlodzianoski, Michael J.; Curthoys, Nikki M.; Gunewardene, Mudalige S.; Carter, Sean; Hess, Samuel T.

2016-01-01

Localization microscopy can image nanoscale cellular details. To address biological questions, the ability to distinguish multiple molecular species simultaneously is invaluable. Here, we present a new version of fluorescence photoactivation localization microscopy (FPALM) which detects the emission spectrum of each localized molecule, and can quantify changes in emission spectrum of individual molecules over time. This information can allow for a dramatic increase in the number of different species simultaneously imaged in a sample, and can create super-resolution maps showing how single molecule emission spectra vary with position and time in a sample. PMID:27002724

Imprint of thawing scalar fields on the large scale galaxy overdensity

NASA Astrophysics Data System (ADS)

Dinda, Bikash R.; Sen, Anjan A.

2018-04-01

We investigate the observed galaxy power spectrum for the thawing class of scalar field models taking into account various general relativistic corrections that occur on very large scales. We consider the full general relativistic perturbation equations for the matter as well as the dark energy fluid. We form a single autonomous system of equations containing both the background and the perturbed equations of motion which we subsequently solve for different scalar field potentials. First we study the percentage deviation from the Λ CDM model for different cosmological parameters as well as in the observed galaxy power spectra on different scales in scalar field models for various choices of scalar field potentials. Interestingly the difference in background expansion results from the enhancement of power from Λ CDM on small scales, whereas the inclusion of general relativistic (GR) corrections results in the suppression of power from Λ CDM on large scales. This can be useful to distinguish scalar field models from Λ CDM with future optical/radio surveys. We also compare the observed galaxy power spectra for tracking and thawing types of scalar field using some particular choices for the scalar field potentials. We show that thawing and tracking models can have large differences in observed galaxy power spectra on large scales and for smaller redshifts due to different GR effects. But on smaller scales and for larger redshifts, the difference is small and is mainly due to the difference in background expansion.

Application of spectroscopic techniques for the analysis of kidney stones: a pilot study

NASA Astrophysics Data System (ADS)

Shameem, K. M., Muhammed; Chawla, Arun; Bankapur, Aseefhali; Unnikrishnan, V. K.; Santhosh, C.

2016-03-01

Identification and characterization of kidney stone remains one of the important analytical tasks in the medical field. Kidney stone is a common health complication throughout the world, which may cause severe pain, obstruction and infection of urinary tract, and can lead to complete renal damage. It commonly occurs in both sexes regardless of age. Kidney stones have different composition, although each stones have a major single characteristic component. A complete understanding of a sample properties and their function can only be feasible by utilizing elemental and molecular information simultaneously. Two laser based analytical techniques; Laser Induced Breakdown spectroscopy (LIBS) and Raman spectroscopy have been used to study different types of kidney stones from different patients. LIBS and Raman spectroscopy are highly complementary spectroscopic techniques, which provide elemental and molecular information of a sample. Q-switched Nd:YAG laser at 355 nm laser having energy 17mJ per pulse at 10 Hz repetition rate was used for getting LIBS spectra. Raman measurements were carried out using a home assembled micro-Raman spectrometer. Using the recorded Raman spectra of kidney stones, we were able to differentiate different kinds of kidney stones. LIBS spectra of the same stones are showing the evidence of C, Ca, H, and O and also suggest the presence of certain pigments.

Analysis of the in vivo confocal Raman spectral variability in human skin

NASA Astrophysics Data System (ADS)

Mogilevych, Borys; dos Santos, Laurita; Rangel, Joao L.; Grancianinov, Karen J. S.; Sousa, Mariane P.; Martin, Airton A.

2015-06-01

Biochemical composition of the skin changes in each layer and, therefore, the skin spectral profile vary with the depth. In this work, in vivo Confocal Raman spectroscopy studies were performed at different skin regions and depth profile (from the surface down to 10 μm) of the stratum corneum, to verify the variability and reproducibility of the intra- and interindividual Raman data. The Raman spectra were collected from seven healthy female study participants using a confocal Raman system from Rivers Diagnostic, with 785 nm excitation line and a CCD detector. Measurements were performed in the volar forearm region, at three different points at different depth, with the step of 2 μm. For each depth point, three spectra were acquired. Data analysis included the descriptive statistics (mean, standard deviation and residual) and Pearson's correlation coefficient calculation. Our results show that inter-individual variability is higher than intraindividual variability, and variability inside the SC is higher than on the skin surface. In all these cases we obtained r values, higher than 0.94, which correspond to high correlation between Raman spectra. It reinforces the possibility of the data reproducibility and direct comparison of in vivo results obtained with different study participants of the same age group and phototype.

Homogeneous and inhomogeneous broadenings and the Voigt line shapes in the phase-resolved and intensity sum-frequency generation vibrational spectroscopy

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

Chen, Shunli; Fu, Li; Gan, Wei

2016-01-21

In this report we show that the ability to measure the sub-1 cm -1 resolution phase-resolved and intensity high-resolution broadband sum frequency generation vibrational spectra (HR-BB-SFG-VS) of the –CN stretch vibration of the Langmuir-Blodgett (LB) monolayer of the 4-n-octyl-4’-cyanobiphenyl (8CB) on the z-cut α-quartz surface allows for the first time the direct comparison and understanding of the homogeneous and inhomogeneous broadenings in the imaginary and intensity SFG vibrational spectral lineshapes in detail. The difference of the full width at half maxima (FWHM) of the imaginary and intensity SFG-VS spectra of the same vibrational mode is the signature of the Voigtmore » lineshape and it measures the relative contribution to the overall lineshape from the homogeneous and inhomogeneous broadenings in SFG vibrational spectra. From the phase-resolved and intensity spectra, we found that the FWHM of the 2238.00 ±0.02 cm -1 peak in the phase-resolved imaginary and intensity spectra is 19.2 ± 0.2 cm -1 and 21.6 ± 0.4 cm -1, respectively, for the –CN group of the 8CB LB monolayer on the z-cut α-quartz crystal surface. The FWHM width difference of 2.4 cm -1 agrees quantitatively with a Voigt lineshape with a homogeneous broadening half width of Γ = 5.29 ± 0.08 cm -1 and a inhomogeneous standard derivation width Δω = 5.42 ± 0.07 cm -1. These results shed new lights on the understanding and interpretation of the lineshapes of both the phase-resolved and the intensity SFG vibrational spectra, as well as other incoherent and coherent spectroscopic techniques in general.« less

Homogeneous and inhomogeneous broadenings and the Voigt line shapes in the phase-resolved and intensity sum-frequency generation vibrational spectroscopy.

PubMed

Chen, Shun-Li; Fu, Li; Gan, Wei; Wang, Hong-Fei

2016-01-21

In this report, we show that the ability to measure the sub-1 cm(-1) resolution phase-resolved and intensity high-resolution broadband sum frequency generation vibrational spectra of the -CN stretch vibration of the Langmuir-Blodgett (LB) monolayer of the 4-n-octyl-4'-cyanobiphenyl (8CB) on the z-cut α-quartz surface allows the direct comparison and understanding of the homogeneous and inhomogeneous broadenings in the imaginary and intensity SFG vibrational spectral line shapes in detail. The difference of the full width at half maximum (FWHM) of the imaginary and intensity sum-frequency generation vibrational spectroscopy spectra of the same vibrational mode is the signature of the Voigt line shape and it measures the relative contribution to the overall line shape from the homogeneous and inhomogeneous broadenings in SFG vibrational spectra. From the phase-resolved and intensity spectra, we found that the FWHM of the 2238.00 ± 0.02 cm(-1) peak in the phase-resolved imaginary and intensity spectra is 19.2 ± 0.2 cm(-1) and 21.6 ± 0.4 cm(-1), respectively, for the -CN group of the 8CB LB monolayer on the z-cut α-quartz crystal surface. The FWHM width difference of 2.4 cm(-1) agrees quantitatively with a Voigt line shape with a homogeneous broadening half width of Γ = 5.29 ± 0.08 cm(-1) and an inhomogeneous standard derivation width Δω = 5.42 ± 0.07 cm(-1). These results shed new lights on the understanding and interpretation of the line shapes of both the phase-resolved and the intensity SFG vibrational spectra, as well as other incoherent and coherent spectroscopic techniques in general.

Structural characterization of astaxanthin aggregates as revealed by analysis and simulation of optical spectra

NASA Astrophysics Data System (ADS)

Lu, Liping; Hu, Taoping; Xu, Zhigang

2017-10-01

Carotenoids can self-assemble in hydrated polar solvents to form J- or H-type aggregates, inducing dramatic changes in photophysical properties. Here, we measured absorption and emission spectra of astaxanthin in ethanol-water solution using ultraviolet-visible and fluorescence spectrometers. Two types of aggregates were distinguished in mixed solution at different water contents by absorption spectra. After addition of water, all probed samples immediately formed H-aggregates with maximum blue shift of 31 nm. In addition, J-aggregate was formed in 1:3 ethanol-water solution measured after an hour. Based on Frenkel exciton model, we calculated linear absorption and emission spectra of these aggregates to describe aggregate structures in solution. For astaxanthin, experimental results agreed well with the fitted spectra of H-aggregate models, which consisted of tightly packed stacks of individual molecules, including hexamers, trimers, and dimers. Transition moment of single astaxanthin in ethanol was obtained by Gaussian 09 program package to estimate the distance between molecules in aggregates. Intermolecular distance of astaxanthin aggregates ranges from 0.45 nm to 0.9 nm. Fluorescence analysis showed that between subbands, strong exciton coupling induced rapid relaxation of H-aggregates. This coupling generated larger Stokes shift than monomers and J-aggregates.

Quantitative Comparison of Tandem Mass Spectra Obtained on Various Instruments

NASA Astrophysics Data System (ADS)

Bazsó, Fanni Laura; Ozohanics, Oliver; Schlosser, Gitta; Ludányi, Krisztina; Vékey, Károly; Drahos, László

2016-08-01

The similarity between two tandem mass spectra, which were measured on different instruments, was compared quantitatively using the similarity index (SI), defined as the dot product of the square root of peak intensities in the respective spectra. This function was found to be useful for comparing energy-dependent tandem mass spectra obtained on various instruments. Spectral comparisons show the similarity index in a 2D "heat map", indicating which collision energy combinations result in similar spectra, and how good this agreement is. The results and methodology can be used in the pharma industry to design experiments and equipment well suited for good reproducibility. We suggest that to get good long-term reproducibility, it is best to adjust the collision energy to yield a spectrum very similar to a reference spectrum. It is likely to yield better results than using the same tuning file, which, for example, does not take into account that contamination of the ion source due to extended use may influence instrument tuning. The methodology may be used to characterize energy dependence on various instrument types, to optimize instrumentation, and to study the influence or correlation between various experimental parameters.

Signal Partitioning Algorithm for Highly Efficient Gaussian Mixture Modeling in Mass Spectrometry

PubMed Central

Polanski, Andrzej; Marczyk, Michal; Pietrowska, Monika; Widlak, Piotr; Polanska, Joanna

2015-01-01

Mixture - modeling of mass spectra is an approach with many potential applications including peak detection and quantification, smoothing, de-noising, feature extraction and spectral signal compression. However, existing algorithms do not allow for automated analyses of whole spectra. Therefore, despite highlighting potential advantages of mixture modeling of mass spectra of peptide/protein mixtures and some preliminary results presented in several papers, the mixture modeling approach was so far not developed to the stage enabling systematic comparisons with existing software packages for proteomic mass spectra analyses. In this paper we present an efficient algorithm for Gaussian mixture modeling of proteomic mass spectra of different types (e.g., MALDI-ToF profiling, MALDI-IMS). The main idea is automated partitioning of protein mass spectral signal into fragments. The obtained fragments are separately decomposed into Gaussian mixture models. The parameters of the mixture models of fragments are then aggregated to form the mixture model of the whole spectrum. We compare the elaborated algorithm to existing algorithms for peak detection and we demonstrate improvements of peak detection efficiency obtained by using Gaussian mixture modeling. We also show applications of the elaborated algorithm to real proteomic datasets of low and high resolution. PMID:26230717

Fragmentation of negative ions from N-linked carbohydrates, part 4. Fragmentation of complex glycans lacking substitution on the 6-antenna.

PubMed

Harvey, David J; Jaeken, Jaak; Butler, Mike; Armitage, Alison J; Rudd, Pauline M; Dwek, Raymond A

2010-05-01

Negative ion CID spectra of N-linked glycans released from glycoproteins contain many ions that are diagnostic for specific structural features such as the detailed arrangement of antennae and the location of fucose residues. Identification of such ions requires reference glycans that are often difficult to acquire in a pure state. The recent acquisition of a sample of N-glycans from a patient lacking the enzyme N-acetylglucosaminyltransferase-2 provided an opportunity to investigate fragmentation of glycans lacking a 6-antenna. These glycans contained one or two galactose-N-acetylglucosamine-chains attached to the 3-linked mannose residue of the trimannosyl-chitobiose core with and without fucose substitution. The spectra from the patient sample clearly defined the antenna distribution and showed striking differences from the spectra of isomeric compounds obtained from normal subjects. Furthermore, they provided additional information on previously identified antenna-specific fragment ions and indicated the presence of additional ions that were diagnostic of fucose substitution. Glycans obtained from such enzyme-deficient patients can, thus, be a valuable way of obtaining spectra of specific isomers in a relatively pure state for interpretation of mass spectra. 2010 John Wiley & Sons, Ltd.

[Comparative metabolism of three amide alkaloids from Piper longum in five different species of liver microsomes].

PubMed

He, Huan; Guo, Wei-Wei; Chen, Xiao-Qing; Zhao, Hai-Yu; Wu, Xia

2016-08-01

Piperine, piperlonguminine and pellitorine are three major amide alkaloids from Piper longum, showing a variety of pharmacological activities. In order to investigate the different metabolism pathways of these compounds in five species of liver microsomes in vitro, the data of full mass spectrum, and MS2, MS3 spectra of these three alkaloids were collected and analyzed by using ultra-high-performance liquid chromatography coupled with a LTQ-orbitrap mass spectrometer (UHPLC-LTQ-Orbitrap MS); gragment ion information was collected and combined with fragmentation regularities of mass spectra and accurate mass spectrometry data of metabolites, to compare the metabolism difference of three amide alkaloids in liver microsomes of human, rhesus monkey, Beagle dogs, rats and mice. 3 metabolites of piperine, 2 metabolites of piperlonguminine and 1 metabolite of pellitorine were identified quickly. The results showed that the major metabolic pathways of these amide alkaloids in liver microsomes were methylenedioxy group demethylation and oxidation reaction, and metabolic rates were different between species. This study provides basis for further research on in vivo metabolism of piperine analogues from Piper longum. Copyright© by the Chinese Pharmaceutical Association.

Comparison of the mineral composition of the sediment found in two Mars dunefields: Ogygis Undae and Gale crater - three distinct endmembers identified

NASA Astrophysics Data System (ADS)

Charles, Heather; Titus, Timothy; Hayward, Rosalyn; Edwards, Christopher; Ahrens, Caitlin

2017-01-01

The composition of two dune fields, Ogygis Undae and the NE-SW trending dune field in Gale crater (the "Bagnold Dune Field" and "Western Dune Field"), were analyzed using thermal emission spectra from the Mars Global Surveyor (MGS) Thermal Emission Spectrometer (TES) and the Mars Odyssey Thermal Emission Imaging System (THEMIS). The Gale crater dune field was used as a baseline as other orbital compositional analyses have been conducted, and in situ sampling results will soon be available. Results from unmixing thermal emission spectra showed a spatial variation between feldspar mineral abundances and pyroxene mineral abundances in Ogygis Undae. Other datasets, including nighttime thermal inertia values, also showed variation throughout the dune field. One explanation proposed for this variation is a bimodal distribution of two sand populations. This distribution is seen in some terrestrial dune fields. The two dune fields varied in both mineral types present and in uniformity of composition. These differences point to different source lithologies and different distances travelled from source material. Examining these differences further will allow for a greater understanding of aeolian processes on Mars.

Comparison of the mineral composition of the sediment found in two Mars dunefields: Ogygis Undae and Gale crater – three distinct endmembers identified

USGS Publications Warehouse

Charles, Heather; Titus, Timothy N.; Hayward, Rosalyn; Edwards, Christopher; Ahrens, Caitlin

2016-01-01

The composition of two dune fields, Ogygis Undae and the NE–SW trending dune field in Gale crater (the “Bagnold Dune Field” and “Western Dune Field”), were analyzed using thermal emission spectra from the Mars Global Surveyor (MGS) Thermal Emission Spectrometer (TES) and the Mars Odyssey Thermal Emission Imaging System (THEMIS). The Gale crater dune field was used as a baseline as other orbital compositional analyses have been conducted, and in situ sampling results will soon be available.Results from unmixing thermal emission spectra showed a spatial variation between feldspar mineral abundances and pyroxene mineral abundances in Ogygis Undae. Other datasets, including nighttime thermal inertia values, also showed variation throughout the dune field. One explanation proposed for this variation is a bimodal distribution of two sand populations. This distribution is seen in some terrestrial dune fields.The two dune fields varied in both mineral types present and in uniformity of composition. These differences point to different source lithologies and different distances travelled from source material. Examining these differences further will allow for a greater understanding of aeolian processes on Mars.

Effect of substrates on structural and optical properties of tin oxide (SnO2) nanostructures.

PubMed

Johari, Anima; Bhatnagar, M C; Rana, Vikas

2012-10-01

We report on controlling the morphology of tin oxide (SnO2) nanostructures and the study of the effect of surface morphology on structural and optical properties of SnO2 nanostuctures. In present work, Tin oxide (SnO2) nanostructures such as nanowires and nanorods have been grown by thermal evaporation of SnO2 powder. To demonstrate the effect of different substrates on the morphology of grown SnO2 nanostructures, the thermal evaporation of SnO2 powder was carried out on Si and gold catalyzed Si (Au/Si) substrates. The scanning-electron-microscopic analysis shows the growth of SnO2 nanowires on Au/Si substrate and growth of SnO2 nanorods on Si substrate. The scanning-and transmission-electron-microscopic analysis shows that the diameter of SnO2 nanowires and nanorods are about 70 nm and 95 nm respectively and their length is about 80 microm and 30 microm respectively. The vapor-liquid-solid (VLS) growth of SnO2 nanowires and vapor-solid (VS) growth of SnO2 nanorods is also confirmed with the help of TEM and EDX spectra. The synthesized SnO2 nanowires show tetragonal rutile structure of SnO2, whereas SnO2 nanorods show tetragonal rutile as well as cassiterite structure of SnO2. UV-Vis absorption spectra showed the optical band gaps of 4.1 eV and 3.8 eV for the SnO2 nanowires and the nanorods, respectively. The SnO2 nanowires and nanorods show photoluminescence with broad emission peaks centred at around 600 nm and 580 nm respectively. Raman spectra of SnO2 nanowires shows three Raman shifts (478, 632, 773 cm(-1)) corresponding to Eg, A1g and B2g vibration modes, whereas in Raman spectra of SnO2 nanorods, A1g peak is dramatically reduced and the B2g mode is totally quenched.

Connecting infrared spectra with plant traits to identify species

NASA Astrophysics Data System (ADS)

Buitrago, Maria F.; Skidmore, Andrew K.; Groen, Thomas A.; Hecker, Christoph A.

2018-05-01

Plant traits are used to define species, but also to evaluate the health status of forests, plantations and crops. Conventional methods of measuring plant traits (e.g. wet chemistry), although accurate, are inefficient and costly when applied over large areas or with intensive sampling. Spectroscopic methods, as used in the food industry and mineralogy, are nowadays applied to identify plant traits, however, most studies analysed visible to near infrared, while infrared spectra of longer wavelengths have been little used for identifying the spectral differences between plant species. This study measured the infrared spectra (1.4-16.0 μm) on individual, fresh leaves of 19 species (from herbaceous to woody species), as well as 14 leaf traits for each leaf. The results describe at which wavelengths in the infrared the leaves' spectra can differentiate most effectively between these plant species. A Quadratic Discrimination Analysis (QDA) shows that using five bands in the SWIR or the LWIR is enough to accurately differentiate these species (Kappa: 0.93, 0.94 respectively), while the MWIR has a lower classification accuracy (Kappa: 0.84). This study also shows that in the infrared spectra of fresh leaves, the identified species-specific features are correlated with leaf traits as well as changes in their values. Spectral features in the SWIR (1.66, 1.89 and 2.00 μm) are common to all species and match the main features of pure cellulose and lignin spectra. The depth of these features varies with changes of cellulose and leaf water content and can be used to differentiate species in this region. In the MWIR and LWIR, the absorption spectra of leaves are formed by key species-specific traits including lignin, cellulose, water, nitrogen and leaf thickness. The connection found in this study between leaf traits, features and spectral signatures are novel tools to assist when identifying plant species by spectroscopy and remote sensing.

Thin films with disordered nanohole patterns for solar radiation absorbers

NASA Astrophysics Data System (ADS)

Fang, Xing; Lou, Minhan; Bao, Hua; Zhao, C. Y.

2015-06-01

The radiation absorption in thin films with three disordered nanohole patterns, i.e., random position, non-uniform radius, and amorphous pattern, are numerically investigated by finite-difference time-domain (FDTD) simulations. Disorder can alter the absorption spectra and has an impact on the broadband absorption performance. Compared to random position and non-uniform radius nanoholes, amorphous pattern can induce a much better integrated absorption. The power density spectra indicate that amorphous pattern nanoholes reduce the symmetry and provide more resonance modes that are desired for the broadband absorption. The application condition for amorphous pattern nanoholes shows that they are much more appropriate in absorption enhancement for weak absorption materials. Amorphous silicon thin films with disordered nanohole patterns are applied in solar radiation absorbers. Four configurations of thin films with different nanohole patterns show that interference between layers in absorbers will change the absorption performance. Therefore, it is necessary to optimize the whole radiation absorbers although single thin film with amorphous pattern nanohole has reached optimal absorption.

Effect of phase transformation on optical and dielectric properties of zirconium oxide nanoparticles

NASA Astrophysics Data System (ADS)

Chintaparty, Rajababu; Palagiri, Bhavani; Reddy Nagireddy, Ramamanohar; subbha Reddy Imma Reddy, Venkata

2015-09-01

Zirconium oxide nanoparticle (ZrO2) is synthesized by the hydrothermal method at different calcination temperatures. The structural analysis is carried out by X-ray diffraction and Raman spectra. The sample prepared at 400 °C and 1100 °C showed the cubic and monoclinic phase, respectively, and the sample calcined at 600 °C and 800 °C showed the mixed phase with co-existence of cubic and monoclinic phases. Furthermore, the morphology and particle size of these samples were investigated by scanning electron microscope (SEM) and transmission electron microscope (TEM) analysis. The band gap estimated from UV-Vis spectra of ZrO2 (zirconia) nanocrystalline materials calcined at different temperatures from 400 °C to 1100 °C was in the range of 2.6-4.2 eV. The frequency dependence of dielectric constant and dielectric loss was investigated at room temperature. The low frequency region of dielectric constant is attributed to space charge effects.

Influence of the pH value of a colloidal gold solution on the absorption spectra of an LSPR-assisted sensor

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

Zhu, Jin; Li, Wenbin; Zhu, Mao

2014-03-15

The localized surface plasmon resonances (LSPRs) of gold particles assembled on a crystal plate are a powerful tool for biological sensors. Here, we prepare gold colloids in different pH solutions. We monitor the effects of the particle radius and particle coverage on the absorption spectra of AT-cut (r-face dihedral angle of about 3°) crystal plates supporting gold nanoparticles. The surface morphologies were monitored on silicon dioxide substrates using ultraviolet and visible (UV-vis) spectroscopy, and atomic force microscopy (AFM). The results showed that the gold particle coverage decreases with increasing pH value of the gold colloid solution. This phenomenon demonstrates thatmore » self-assembled gold surfaces were formed via the electrostatic adsorption of gold particles on the positively charged, ionized amino groups on the crystal plates in the acidic solution. The spectrum of gold nanoparticles with different coverage degree on the crystal plates showed that the LSPR properties are highly dependent on pH.« less

Optical and electrical properties of heavily indium-doped CdS around the semiconductor-metal phase transition

NASA Astrophysics Data System (ADS)

Broser, I.; Broser, R.; Birkicht, E.

1990-04-01

Heavily indium-doped CdS crystals are studied by comparing their optical and electrical properties. It is shown that in the near infrared spectral region for highly conducting crystals the correlation of electrical conductivity and optical effects can still be understood in the frame of the classical Drude-Lorentz model. Even for high doping the relaxation time τ and the effective mass m ∗ of the electrons are not markedly different from the room temperature values of "pure" crystals. At photon energies near the band gap, however, optical spectra in transmission, reflectivity, and emission show clearly the existence of band-tails and screening effects. A different situation holds for a highly compensated specimen: They are in a wide temperature region highly isolating, show activated photoconductivity and special structures in the optical spectra near the band gap. Their properties can be explained by assuming a meandering bandbending due to the combined action of donors and acceptors and the assumption of spatially isolated electron and hole droplets [6].

Synthesis and characterization of CdS/PVA nanocomposite films

NASA Astrophysics Data System (ADS)

Wang, Hongmei; Fang, Pengfei; Chen, Zhe; Wang, Shaojie

2007-08-01

A series CdS/PVA nanocomposite films with different amount of Cd salt have been prepared by means of the in situ synthesis method via the reaction of Cd 2+-dispersed poly vinyl-alcohol (PVA) with H 2S. The as-prepared films were characterized by X-ray diffraction (XRD), transmission electron microscopy (TEM), ultraviolet-visible (UV-vis) absorption, photoluminescence (PL) spectra, Fourier transform infrared spectroscope (FTIR) and thermogravimetric analysis (TGA). The XRD results indicated the formation of CdS nanoparticles with hexagonal phase in the PVA matrix. The primary FTIR spectra of CdS/PVA nanocomposite in different processing stages have been discussed. The vibrational absorption peak of Cd sbnd S bond at 405 cm -1 was observed, which further testified the generation of CdS nanoparticles. The TGA results showed incorporation of CdS nanoparticles significantly altered the thermal properties of PVA matrix. The photoluminescence and UV-vis spectroscopy revealed that the CdS/PVA films showed quantum confinement effect.

Spectra of normal and nutrient-deficient maize leaves

NASA Technical Reports Server (NTRS)

Al-Abbas, A. H.; Barr, R.; Hall, J. D.; Crane, F. L.; Baumgardner, M. F.

1973-01-01

Reflectance, transmittance and absorptance spectra of normal and six types of nutrient-deficient (N, P, K, S, Mg, and Ca) maize (Zea mays L.) leaves were analyzed at 30 selected wavelengths from 500 to 2600 nm. The analysis of variance showed significant differences in reflectance, transmittance and absorptance in the visible wavelengths among leaf numbers 3, 4, and 5, among the seven treatments, and among the interactions of leaf number and treatments. In the infrared wavelengths only treatments produced significant differences. The chlorophyll content of leaves was reduced in all nutrient-deficient treatments. Percent moisture was increased in S-, Mg-, and N-deficiencies. Polynomial regression analysis of leaf thickness and leaf moisture content showed that these two variables were significantly and directly related. Leaves from the P- and Ca-deficient plants absorbed less energy in the near infrared than the normal plants; S-, Mg-, K-, and N-deficient leaves absorbed more than the normal. Both S- and N-deficient leaves had higher temperatues than normal maize leaves.

X-ray photoelectron study of Si+ ion implanted polymers

NASA Astrophysics Data System (ADS)

Tsvetkova, T.; Balabanov, S.; Bischoff, L.; Krastev, V.; Stefanov, P.; Avramova, I.

2010-11-01

X-ray photoelectron spectroscopy was used to characterize different polymer materials implanted with low energy Si+ ions (E=30 keV, D= 1.1017 cm-2). Two kinds of polymers were studied - ultra-high-molecular-weight poly-ethylene (UHMWPE), and poly-methyl-methacrylate (PMMA). The non-implanted polymer materials show the expected variety of chemical bonds: carbon-carbon, carbon being three- and fourfold coordinated, and carbon-oxygen in the case of PMMA samples. The X-ray photoelectron and Raman spectra show that Si+ ion implantation leads to the introduction of additional disorder in the polymer material. The X-ray photoelectron spectra of the implanted polymers show that, in addition to already mentioned bonds, silicon creates new bonds with the host elements - Si-C and Si-O, together with additional Si dangling bonds as revealed by the valence band study of the implanted polymer materials.

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.

Structural and Spectral Characterization of Co2+- and Ni2+-DOPED CdO Powder Prepared From Solution at Room Temperature

NASA Astrophysics Data System (ADS)

Reddy, C. V.; Rao, L. V. Krishna; Satish, D. V.; Shim, J.; Ravikumar, R. V. S. S. N.

2015-11-01

The mild and simple solution method was used for the synthesis of Co2+- and Ni2+-doped CdO powders at room temperature. The prepared powders were characterized using powder X-ray diffraction, scanning electron microscopy (SEM) with energy dispersive spectroscopy (EDS), optical absorption, and Fourier transform infrared spectroscopy (FTIR). From the powder X-ray diffraction patterns, it has been observed that the prepared Co2+ and Ni2+ ion-doped CdO powders belong to the cubic phase, and the evaluated average crystalline sizes of the powders are 20 and 14 nm, respectively. The SEM images and the EDS spectra show that the prepared powders are distributed over different sizes in the grain boundaries. Optical absorption studies allow determination of site symmetry of the metal ion with its ligands. The crystal field (Dq) and inter-electronic repulsion (B and C) parameters have been evaluated from the optical absorption spectra. The FTIR spectra show the characteristic fundamental vibrations of the metal oxide and CdO.

Optical effects in artificial opals infiltrated with gold nanoparticles

NASA Astrophysics Data System (ADS)

Comoretto, Davide; Morandi, Valentina; Marabelli, Franco; Amendola, Vincenzo; Meneghetti, Moreno

2006-04-01

Polystyrene artificial opals are directly grown with embedded gold nanoparticles (NpAu) in their interstices. Reflectance spectra of samples having different sphere diameters and nanoparticles load clearly show a red shift of the photonic band gap as well as a reduction of its width without showing direct evidence of NpAu absorption. The case of transmission spectra is instead more complicated: here, overlapped to a broad NpAu absorption, a structure having unusual lineshape is detected. The infiltration of opal with NpAu removes the polarization dependence of the photonic band structure observed in bare opals. The lineshape of the absorption spectra suggest a spatial localization of the electromagnetic field in the volume where NpAu are confined thus enhancing its local intensity. This effect seems to be effective to stimulate optical nonlinearities of NpAu. Nanosecond transient absorption measurements on NpAu infiltrated opals indicate that a variation of transmission of about 10% is observed. Since this effect takes place within the pump pulse and since NpAu photoluminescence has been subtracted to the signal, we attribute it to an optical switching process.

Advantages of TOF-SIMS analysis of hydroxyapatite and fluorapatite in comparison with XRD, HR-TEM and FT-IR.

PubMed

Okazaki, Masayuki; Hirata, Isao; Matsumoto, Takuya; Takahashi, Junzo

2005-12-01

The chemical analysis of hydroxyapatite and fluorapatite was carried out using time-of-flight secondary ion mass spectrometry (TOF-SIMS). Hydroxyapatite and fluorapatite were synthesized at 80 +/- 1 degrees C and pH 7.4 +/- 0.2. Fluorapatite was better crystallized, with its (300) reflection shifted to a slightly higher angle. High-resolution transmission electron microscopy clearly revealed a typical, regular hexagonal cross section perpendicular to the c-axis for fluorapatite and a flattened hexagonal cross section for hydroxyapatite. FT-IR spectra of fluorapatite confirmed the absence of OH absorption peak--which was seen in hydroxyapatite at about 3570 cm(-1). TOF-SIMS mass spectra showed a peak at 40 amu due to calcium. In addition, a peak at 19 amu due to fluorine could be clearly seen, although the intensities of PO, PO2, and PO3 were very low. It was confirmed that TOF-SIMS clearly showed the differences between positive and negative mass spectra of hydroxyapatite and fluorapatite, especially for F-. We concluded that TOF-SIMS exhibited distinct advantages compared with other methods of analysis.

Electronic absorption spectra of hydrogenated protonated naphthalene and proflavine

NASA Astrophysics Data System (ADS)

Bonaca, A.; Bilalbegović, G.

2011-09-01

We study hydrogenated cations of two polycyclic hydrocarbon molecules as models of hydrogenated organic species that form in the interstellar medium. Optical spectra of the hydrogenated naphthalene cation Hn-C10H+8 for n= 1, 2 and 10, as well as the astrobiologically interesting hydrogenated proflavine cation Hn-C13H11N+3 for n= 1 and 14, are calculated. The pseudopotential time-dependent density functional theory is used. It is found that the fully hydrogenated proflavine cation H14-C13H11N+3 shows a broad spectrum in which the positions of individual lines are almost lost. The positions, shapes and intensities of lines change in hydronaphthalene and hydroproflavine cations, showing that hydrogen additions induce substantially different optical spectra in comparison with base polycyclic hydrocarbon cations. One calculated line in the visible spectrum of H10-C10H+8 and one in the visible spectrum of H-C13H11N+3 are close to the measured diffuse interstellar bands. We also present the positions of near-ultraviolet lines.

Absorption and resonance Raman characteristics of β-carotene in water-ethanol mixtures, emulsion and hydrogel

NASA Astrophysics Data System (ADS)

Meinhardt-Wollweber, Merve; Suhr, Christian; Kniggendorf, Ann-Kathrin; Roth, Bernhard

2018-05-01

Absorption or resonance Raman scattering are often used to identify and even quantify carotenoids in situ. We studied the absorption spectra, the Raman spectra and their resonance behavior of β-carotene in different molecular environments set up as mixtures from lipid (emulsion) and non-polar (ethanol) solvents and a polar component (water) with regard to their application as references for in situ measurement. We show how both absorption profiles and resonance spectra of β-carotene strongly depend on the molecular environment. Most notably, our data suggests that the characteristic bathochromic absorption peak of J-aggregates does not contribute to carotenoid resonance conditions, and show how the Raman shift of the C=C stretching mode is dependent on both, the molecular environment and the excitation wavelength. Overall, the spectroscopic data collected here is highly relevant for the interpretation of in situ spectroscopic data in terms of carotenoid identification and quantification by resonance Raman spectroscopy as well as the preparation of reference samples. In particular, our data promotes careful consideration of appropriate molecular environment for reference samples.

Theoretical study of nitrogen-doped graphene nanoflakes: Stability and spectroscopy depending on dopant types and flake sizes.

PubMed

Lin, Chih-Kai

2018-03-05

As nitrogen-doped graphene has been widely applied in optoelectronic devices and catalytic reactions, in this work we have investigated where the nitrogen atoms tend to reside in the material and how they affect the electron density and spectroscopic properties from a theoretical point of view. DFT calculations on N-doped hexagonal and rectangular graphene nanoflakes (GNFs) showed that nitrogen atoms locating on zigzag edges are obviously more stable than those on armchair edges or inside flakes, and interestingly, the N-hydrogenated pyridine moiety could be preferable to pure pyridine moiety in large models. The UV-vis absorption spectra of these nitrogen-doped GNFs display strong dependence on flake sizes, where the larger flakes have their major peaks in lower energy ranges. Moreover, the spectra exhibit different connections to various dopant types and positions: the graphitic-type dopant species present large variety in absorption profiles, while the pyridinic-type ones show extraordinary uniform stability and spectra independent of dopant positions/numbers and hence are hardly distinguishable from each other. © 2018 Wiley Periodicals, Inc. © 2018 Wiley Periodicals, Inc.

Preparation and characterization of PVP-PVA–ZnO blend polymer nano composite films

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

Divya, S., E-mail: divi.fysics@gmail.com; Saipriya, G.; Hemalatha, J., E-mail: hemalatha@nitt.edu

Flexible self-standing films of PVP-PVA blend composites are prepared by using ZnO as a nano filler at different concentrations. The structural, compositional, morphological and optical studies made with the help of X-ray diffraction (XRD), Fourier Transform Infra-Red spectroscopy (FTIR), Scanning electron microscope (SEM), Atomic Force Microscopy (AFM), Ultraviolet-visible spectroscopy (UV-vis) and Photoluminescence (PL) spectra are presented in this paper. The results of XRD indicate that ZnO nanoparticles are formed with hexagonal phase in the polymeric matrix. SEM images show the dispersion of ZnO nano filler in the polymer matrix. UV–vis spectra reveal that the absorption peak is centered around 235more » nm and 370 nm for the nano composite films. The blue shift is observed with decrease in the concentration of the nano filler. PL spectra shows the excitation wavelength is given at 320 nm.The emission peaks were observed at 383 nm ascribing to the electronic transitions between valence band and conduction band and the peak at 430 nm.« less

Cu2+ ions as a paramagnetic probe to study the surface chemical modification process of layered double hydroxides and hydroxide salts with nitrate and carboxylate anions.

PubMed

Arizaga, Gregorio Guadalupe Carbajal; Mangrich, Antonio Salvio; Wypych, Fernando

2008-04-01

A layered zinc hydroxide nitrate (Zn5(OH)8(NO3)2.2H2O) and a layered double hydroxide (Zn/Al-NO3) were synthesized by coprecipitation and doped with different amounts of Cu2+ (0.2, 1, and 10 mol%), as paramagnetic probe. Although the literature reports that the nitrate ion is free (with D3h symmetry) between the layers of these two structures, the FTIR spectra of two zinc hydroxide nitrate samples show the C2v symmetry for the nitrate ion, whereas the g ||/A || value in the EPR spectra of Cu2+ is high. This fact suggests bonding of some nitrate ions to the layers of the zinc hydroxide nitrate. The zinc hydroxide nitrate was used as matrix in the intercalation reaction with benzoate, o-chlorobenzoate, and o-iodobenzoate ions. FTIR spectra confirm the ionic exchange reaction and the EPR spectroscopy reveals bonding of the organic ions to the inorganic layers of the zinc hydroxide nitrate, while the layered double hydroxides show only exchange reactions.

Reproducing impact ionization mass spectra of E and F ring ice grains at different impact speeds

NASA Astrophysics Data System (ADS)

Klenner, F.; Reviol, R.; Postberg, F.

2017-09-01

As impact speeds of E and F ring ice grains impinging onto the target of impact ionization mass spectrometers in space can vary greatly, the resulting cationic or anionic mass spectra can have very different appearances. The mass spectra can be accurately reproduced with an analog experimental setup IR-FL-MALDI-ToF-MS (Infrared Free Liquid Matrix Assisted Laser Desorption and Ionization Time of Flight Mass Spectrometry). We compare mass spectra of E and F ring ice grains taken by the Cosmic Dust Analyzer (CDA) onboard Cassini recorded at different impact speeds with our analog spectra and prove the capability of the analog experiment.

EXPLORING THE TIME DISPERSION OF THE IBEX-HI ENERGETIC NEUTRAL ATOM SPECTRA AT THE ECLIPTIC POLES

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

Allegrini, F.; Dayeh, M. A.; Desai, M. I.

2012-04-20

The Interstellar Boundary Explorer (IBEX) has observed energetic neutral atom (ENA) hydrogen emissions from the edge of the solar system for more than three years. The observations span energies from 0.01 to 6 keV FWHM. At energies greater than 0.5-6 keV, and for a travel distance of {approx}100 AU, the travel time difference between the slowest and the fastest ENA is more than a year. Therefore, we construct spectra including the effect that slower ENAs left the source at an earlier time than faster ones. If the source produces a steady rate of ENAs and the extinction does not vary,more » then we expect that the spectral shape would be time independent. However, while the extinction of ENAs has been fairly constant during the first two and a half years, the source appears to have changed, and thus the spectra at a single time may not represent the conditions at the source. IBEX's viewing allows continuous sampling of the ecliptic poles where fluxes can be continuously monitored. For a given source distance we construct spectra assuming that the measured ENAs left the source at roughly the same time. To accomplish this construction, we apply time lag corrections to the signal at different ENA energies that take into account the travel time difference. We show that the spectral shape at the poles exhibits a statistically significant change with time.« less

[Spectral scatter correction of coal samples based on quasi-linear local weighted method].

PubMed

Lei, Meng; Li, Ming; Ma, Xiao-Ping; Miao, Yan-Zi; Wang, Jian-Sheng

2014-07-01

The present paper puts forth a new spectral correction method based on quasi-linear expression and local weighted function. The first stage of the method is to search 3 quasi-linear expressions to replace the original linear expression in MSC method, such as quadratic, cubic and growth curve expression. Then the local weighted function is constructed by introducing 4 kernel functions, such as Gaussian, Epanechnikov, Biweight and Triweight kernel function. After adding the function in the basic estimation equation, the dependency between the original and ideal spectra is described more accurately and meticulously at each wavelength point. Furthermore, two analytical models were established respectively based on PLS and PCA-BP neural network method, which can be used for estimating the accuracy of corrected spectra. At last, the optimal correction mode was determined by the analytical results with different combination of quasi-linear expression and local weighted function. The spectra of the same coal sample have different noise ratios while the coal sample was prepared under different particle sizes. To validate the effectiveness of this method, the experiment analyzed the correction results of 3 spectral data sets with the particle sizes of 0.2, 1 and 3 mm. The results show that the proposed method can eliminate the scattering influence, and also can enhance the information of spectral peaks. This paper proves a more efficient way to enhance the correlation between corrected spectra and coal qualities significantly, and improve the accuracy and stability of the analytical model substantially.

Spectra Handling from AIRS and IRIS for Climate Change Research

NASA Astrophysics Data System (ADS)

Jiang, Y.; Lau, M.; Aumann, H. H.; Yung, Y. L.

2010-12-01

Outgoing longwave radiation (OLR) measurements over a long period from satellites provide valuable information for the climate change research. Due to the different coverage, spectral resolution and instrument sensitivities, the data comparisons between different satellites could be problematic and possible artifacts could be easily introduced. In this paper, we have analyzed the data taken by IRIS in 1970 and by AIRS from 2002 to 2010. IRIS (Prabhakara, 1988) was a Fourier transform spectrometer (FTS) and it flew on the NASA Nimbus 4 satellite which was launched in April 1970 into an 1100km altitude sun-synchronous polar orbit. It collected data from the nadir track between 400cm-1 and 1600 cm-1 from April 1970 until January 1971. AIRS (Aumann, 2003) is a grating spectrometer launched on the EOS-Aqua satellite in May 2002 and it measures spectra from 650cm-1 to 2700cm-1. AIRS scans to ±49.5o cross track as the satellite moves forwards taking 90 spectra each with an instantaneous field of view of 1.1o in a row perpendicular to the direction of motion of the satellite. This results in a ground footprint of 13km diameter at nadir. In this paper, we analyzed the spectra between 650 cm-1 and 1350 cm-1 for nadir view footprints in order to match the IRIS’s measurements. Most of the possible sources of error or biases have been carefully handled, these include the errors from the data editing, spatial coverage, missing data (spatial gap), and spectral resolution, spectra frequency shift due to the fields of view, sea surface temperature fluctuations, clear sky determination, and spectra response function symmetry. It is extremely important when comparing spectra in the high slope spectra regions where possible large artifacts could be introduced. We have used a radiative model to simulate the spectra as observed in both IRIS and AIRS by using US Standard Atmospheric Profiles. The tropospheric warming and stratospheric warming are introduced in the model as well. The model shows consistent spectra for both clear sky and low cloud with both AIRS and IRIS by introducing water vapor in the model. The model results indicate the CO2 and CH4 increase which is consistent with the IPCC report. Due to the broad emission range of the water vapor in the troposphere, it plays a significant role in the model simulations.

iMARS--mutation analysis reporting software: an analysis of spontaneous cII mutation spectra.

PubMed

Morgan, Claire; Lewis, Paul D

2006-01-31

The sensitivity of any mutational assay is determined by the level at which spontaneous mutations occur in the corresponding untreated controls. Establishing the type and frequency at which mutations occur naturally within a test system is essential if one is to draw scientifically sound conclusions regarding chemically induced mutations. Currently, mutation-spectra analysis is laborious and time-consuming. Thus, we have developed iMARS, a comprehensive mutation-spectrum analysis package that utilises routinely used methodologies and visualisation tools. To demonstrate the use and capabilities of iMARS, we have analysed the distribution, types and sequence context of spontaneous base substitutions derived from the cII gene mutation assay in transgenic animals. Analysis of spontaneous mutation spectra revealed variation both within and between the transgenic rodent test systems Big Blue Mouse, MutaMouse and Big Blue Rat. The most common spontaneous base substitutions were G:C-->A:T transitions and G:C-->T:A transversions. All Big Blue Mouse spectra were significantly different from each other by distribution and nearly all by mutation type, whereas the converse was true for the other test systems. Twenty-eight mutation hotspots were observed across all spectra generally occurring in CG, GA/TC, GG and GC dinucleotides. A mutation hotspot at nucleotide 212 occurred at a higher frequency in MutaMouse and Big Blue Rat. In addition, CG dinucleotides were the most mutable in all spectra except two Big Blue Mouse spectra. Thus, spontaneous base-substitution spectra showed more variation in distribution, type and sequence context in Big Blue Mouse relative to spectra derived from MutaMouse and Big Blue Rat. The results of our analysis provide a baseline reference for mutation studies utilising the cII gene in transgenic rodent models. The potential differences in spontaneous base-substitution spectra should be considered when making comparisons between these test systems. The ease at which iMARS has allowed us to carry out an exhaustive investigation to assess mutation distribution, mutation type, strand bias, target sequences and motifs, as well as predict mutation hotspots provides us with a valuable tool in helping to distinguish true chemically induced hotspots from background mutations and gives a true reflection of mutation frequency.

Depositing of CuS nanocrystals upon the graphene scaffold and their photocatalytic activities

NASA Astrophysics Data System (ADS)

Wang, Yongbin; Zhang, Lixin; Jiu, Hongfang; Li, Na; Sun, Yixin

2014-06-01

A series of copper sulfide nanocrystals/graphene nanocomposites (CuS/GR) with different weight ratios of GR were fabricated via a one-step hydrothermal approach by using dimethylsulfoxide (DMSO) as the source of sulfur and solvent. The as-prepared samples were studied by X-ray diffraction (XRD), UV-vis diffuse reflectance spectra (DRS), transmission scanning electron microscopy (TEM) and photoluminescence spectra (PL) are employed to determine the properties of the samples. The results show that the CuS nanocrystals with an average size of 16 nm almost overspread on the GR graphene scaffold. The samples exhibit excellent photocatalytic activities in degrading the methylene blue (MB) compared with pure CuS. This work shows that CuS/GR nanocomposites would be promising in dye wastewater treatment as Fenton-like reagents.

Fine Structure in Quasar Flows Revealed by Lens-Aided Multi-Angle Spectroscopy (LAMAS)

NASA Astrophysics Data System (ADS)

Green, Paul J.

2006-09-01

Spectral differences between lensed quasar image components are common. Since lensing is intrinsically achromatic, these differences are typically explained as the effect of either microlensing, or as light path time delays sampling intrinsic quasar spectral variability. In some cases, neither explanation seems sufficient. Here we advance a novel third hypothesis: some spectral differences are due to small line-of- sight differences through quasar disk wind outflows, taking the widest separation lens SDSSJ1004+4112 as a key example. We show that small changes in sightline may traverse streams with significantly differing columns. The implications are many. Fine structure in these outflows may change the observed spectra on arcsec scales. Though difficult to detect observationally, high ionization, high velocity-width streams may sculpt the optical and X-ray spectra of most quasars. We discuss existing multi-epoch optical/UV spectroscopy and results from X-ray observations both by Chandra and XMM in this context, and sketch further possible tests. The author gratefully acknowledges support through NASA contract NAS8-03060 (CXC).

Application of normal fluorescence and stability-indicating derivative synchronous fluorescence spectroscopy for the determination of gliquidone in presence of its fluorescent alkaline degradation product

NASA Astrophysics Data System (ADS)

El-ghobashy, Mohamed R.; Yehia, Ali M.; Helmy, Aya H.; Youssef, Nadia F.

2018-01-01

Simple, smart and sensitive normal fluorescence and stability-indicating derivative synchronous spectrofluorimetric methods have been developed and validated for the determination of gliquidone in the drug substance and drug product. Normal spectrofluorimetric method of gliquidone was established in methanol at λ excitation 225 nm and λ emission 400 nm in concentration range 0.2-3 μg/ml with LOD equal 0.028. The fluorescence quantum yield of gliquidone was calculated using quinine sulfate as a reference and found to be 0.542. Stability-indicating first and third derivative synchronous fluorescence spectroscopy were successfully utilized to overcome the overlapped spectra in normal fluorescence of gliquidone and its alkaline degradation product. Derivative synchronous methods are based on using the synchronous fluorescence of gliquidone and its degradation product in methanol at Δ λ50 nm. Peak amplitude in the first derivative of synchronous fluorescence spectra was measured at 309 nm where degradation product showed zero-crossing without interference. The peak amplitudes in the third derivative of synchronous fluorescence spectra, peak to trough were measured at 316,329 nm where degradation product showed zero-crossing. The different experimental parameters affecting the normal and synchronous fluorescence intensity of gliquidone were studied and optimized. Moreover, the cited methods have been validated as per ICH guidelines. The peak amplitude-concentration plots of the derivative synchronous fluorescence were linear over the concentration range 0.05-2 μg/ml for gliquidone. Limits of detection were 0.020 and 0.022 in first and third derivative synchronous spectra, respectively. The adopted methods were successfully applied to commercial tablets and the results demonstrated that the derivative synchronous fluorescence spectroscopy is a powerful stability-indicating method, suitable for routine use with a short analysis time. Statistical comparison between the results obtained by normal fluorescence and derivative synchronous methods and the official one using student's t-test and F-ratio showed no significant difference regarding accuracy and precision.

Spectral atlases of the Sun from 3980 to 7100 Å at the center and at the limb

NASA Astrophysics Data System (ADS)

Fathivavsari, H.; Ajabshirizadeh, A.; Koutchmy, S.

2014-10-01

In this work, we present digital and graphical atlases of spectra of both the solar disk-center and of the limb near the Solar poles using data taken at the UTS-IAP & RIAAM (the University of Tabriz Siderostat, telescope and spectrograph jointly developed with the Institut d'Astrophysique de Paris and Research Institute for Astronomy and Astrophysics of Maragha). High resolution and high signal-to-noise ratio (SNR) CCD-slit spectra of the sun for 2 different parts of the disk, namely for μ=1.0 (solar center) & for μ=0.3 (solar limb) are provided and discussed. While there are several spectral atlases of the solar disk-center, this is the first spectral atlas ever produced for the solar limb at this spectral range. The resolution of the spectra is about R˜70 000 (Δ λ˜0.09 Å) with the signal-to-noise ratio (SNR) of 400-600. The full atlas covers the 3980 to 7100 Å spectral regions and contains 44 pages with three partial spectra of the solar spectrum put on each page to make it compact. The difference spectrum of the normalized solar disk-center and the solar limb is also included in the graphic presentation of the atlas to show the difference of line profiles, including far wings. The identification of the most significant solar lines is included in the graphic presentation of the atlas. Telluric lines are producing a definite signature on the difference spectra which is easy to notice. At the end of this paper we present only two sample pages of the whole atlas while the graphic presentation of the whole atlas along with its ASCII file can be accessed via the ftp server of the CDS in Strasbourg via anonymous ftp to cdsarc.u-strasbg.fr (130.79.128.5) or via this link: http://cdsarc.u-strasbg.fr/viz-bin/qcat?J/other/ApSS.

Ultraviolet and infrared absorption spectra of Cr2O3 doped-sodium metaphosphate, lead metaphosphate and zinc metaphosphate glasses and effects of gamma irradiation: a comparative study.

PubMed

Marzouk, M A; ElBatal, F H; Abdelghany, A M

2013-10-01

The effects of gamma irradiation on spectral properties of Cr2O3-doped phosphate glasses of three varieties, namely sodium metaphosphate, lead metaphosphate and zinc metaphosphate have been investigated. Optical spectra of the undoped samples reveal strong UV absorption bands which are attributed to the presence of trace iron impurities in both the sodium and zinc phosphate glasses while the lead phosphate glass exhibits broad UV near visible bands due to combined absorption of both trace iron impurities and divalent lead ions. The effect of chromium oxide content has been investigated. The three different Cr2O3-doped phosphate glasses reveal spectral visible bands varying in their position and intensity and splitting due to the different field strengths of the Na(+), Pb(2+), Zn(2+) cations, together with the way they are housed in the network and their effects on the polarisability of neighboring oxygens ligands. The effects of gamma irradiation on the optical spectral properties of the various glasses have been compared. The different effects for lead and zinc phosphate are related to the ability of Pb(2+), and Zn(2+) to form additional structural units causing stability of the network towards gamma irradiation. Also, the introduction of the transition metal chromium ions reveals some shielding behavior towards irradiation. Infrared absorption spectra of the three different base phosphate glasses show characteristic vibrations due to various phosphate groups depending on the type of glass and Cr2O3 is observed to slightly affect the IR spectra. Gamma irradiation causes minor variations in some of the intensities of the IR spectra but the main characteristic bands due to phosphate groups remain in their number and position. Copyright © 2013 Elsevier B.V. All rights reserved.

Star formation history and chemical enrichment in the early Universe: clues from the rest-optical and rest-UV spectra of z~2-3 star-forming galaxies in the Keck Baryonic Structure Survey

NASA Astrophysics Data System (ADS)

Strom, Allison L.

2017-01-01

Galaxies at the peak of cosmic star formation (z~2-3) exhibit significantly higher star formation rates and gas fractions at fixed stellar mass than nearby galaxies. These z~2-3 galaxies are also distinct in terms of their nebular spectra, reflecting important differences not only in the physical conditions of their interstellar medium (e.g., electron density and gas-phase metallicity), but also in the details of their massive stellar populations, especially their ionizing radiation fields. Jointly observing galaxies' HII regions, at rest-UV and rest-optical wavelengths, and massive stars, at rest-UV wavelengths, is central to constructing a framework for understanding the differences between z~2-3 and z~0 star-forming galaxies and for self-consistently explaining the trends observed in the high-redshift population. My thesis is based on data from the Keck Baryonic Structure Survey (KBSS), which uniquely combines observations of individual galaxies in these two bandpasses. In total, the near-infrared component of the KBSS includes spectra of >700 z~2-3 galaxies obtained with Keck/MOSFIRE. I will present these results along with a detailed analysis of the full rest-optical (3600-7000 Ang) nebular spectra of ~400 galaxies, showing that high-redshift galaxies exhibit uniformly high degrees of ionization and excitation with respect to most z~0 galaxies. Combined with observations of the same galaxies' rest-UV spectra (obtained with Keck/LRIS) and photoionization model predictions, these results suggest that the disparity arises from differences in the shape of the ionizing radiation field at fixed gas-phase oxygen abundance, most likely due to the effects of Fe-poor massive binary stars. My comprehensive spectroscopic study of an unprecedentedly large sample of z~2-3 galaxies offers compelling evidence that the distinct chemical abundance patterns observed in these galaxies are the result of systematic differences in their star formation histories.

Noise power spectra of images from digital mammography detectors.

PubMed

Williams, M B; Mangiafico, P A; Simoni, P U

1999-07-01

Noise characterization through estimation of the noise power spectrum (NPS) is a central component of the evaluation of digital x-ray systems. We begin with a brief review of the fundamentals of NPS theory and measurement, derive explicit expressions for calculation of the one- and two-dimensional (1D and 2D) NPS, and discuss some of the considerations and tradeoffs when these concepts are applied to digital systems. Measurements of the NPS of two detectors for digital mammography are presented to illustrate some of the implications of the choices available. For both systems, two-dimensional noise power spectra obtained over a range of input fluence exhibit pronounced asymmetry between the orthogonal frequency dimensions. The 2D spectra of both systems also demonstrate dominant structures both on and off the primary frequency axes indicative of periodic noise components. Although the two systems share many common noise characteristics, there are significant differences, including markedly different dark-noise magnitudes, differences in NPS shape as a function of both spatial frequency and exposure, and differences in the natures of the residual fixed pattern noise following flat fielding corrections. For low x-ray exposures, quantum noise-limited operation may be possible only at low spatial frequency. Depending on the method of obtaining the 1D NPS (i.e., synthetic slit scanning or slice extraction from the 2D NPS), on-axis periodic structures can be misleadingly smoothed or missed entirely. Our measurements indicate that for these systems, 1D spectra useful for the purpose of detective quantum efficiency calculation may be obtained from thin cuts through the central portion of the calculated 2D NPS. On the other hand, low-frequency spectral values do not converge to an asymptotic value with increasing slit length when 1D spectra are generated using the scanned synthetic slit method. Aliasing can contribute significantly to the digital NPS, especially near the Nyquist frequency. Calculation of the theoretical presampling NPS and explicit inclusion of aliased noise power shows good agreement with measured values.

How enhanced molecular ions in Cold EI improve compound identification by the NIST library.

PubMed

Alon, Tal; Amirav, Aviv

2015-12-15

Library-based compound identification with electron ionization (EI) mass spectrometry (MS) is a well-established identification method which provides the names and structures of sample compounds up to the isomer level. The library (such as NIST) search algorithm compares different EI mass spectra in the library's database with the measured EI mass spectrum, assigning each of them a similarity score called 'Match' and an overall identification probability. Cold EI, electron ionization of vibrationally cold molecules in supersonic molecular beams, provides mass spectra with all the standard EI fragment ions combined with enhanced Molecular Ions and high-mass fragments. As a result, Cold EI mass spectra differ from those provided by standard EI and tend to yield lower matching scores. However, in most cases, library identification actually improves with Cold EI, as library identification probabilities for the correct library mass spectra increase, despite the lower matching factors. This research examined the way that enhanced molecular ion abundances affect library identification probability and the way that Cold EI mass spectra, which include enhanced molecular ions and high-mass fragment ions, typically improve library identification results. It involved several computer simulations, which incrementally modified the relative abundances of the various ions and analyzed the resulting mass spectra. The simulation results support previous measurements, showing that while enhanced molecular ion and high-mass fragment ions lower the matching factor of the correct library compound, the matching factors of the incorrect library candidates are lowered even more, resulting in a rise in the identification probability for the correct compound. This behavior which was previously observed by analyzing Cold EI mass spectra can be explained by the fact that high-mass ions, and especially the molecular ion, characterize a compound more than low-mass ions and therefore carries more weight in library search identification algorithms. These ions are uniquely abundant in Cold EI, which therefore enables enhanced compound characterization along with improved NIST library based identification. Copyright © 2015 John Wiley & Sons, Ltd.

LAMOST Spectrograph Response Curves: Stability and Application to Flux Calibration

NASA Astrophysics Data System (ADS)

Du, Bing; Luo, A.-Li; Kong, Xiao; Zhang, Jian-Nan; Guo, Yan-Xin; Cook, Neil James; Hou, Wen; Yang, Hai-Feng; Li, Yin-Bi; Song, Yi-Han; Chen, Jian-Jun; Zuo, Fang; Wu, Ke-Fei; Wang, Meng-Xin; Wu, Yue; Wang, You-Fen; Zhao, Yong-Heng

2016-12-01

The task of flux calibration for Large sky Area Multi-Object Spectroscopic Telescope (LAMOST) spectra is difficult due to many factors, such as the lack of standard stars, flat-fielding for large field of view, and variation of reddening between different stars, especially at low Galactic latitudes. Poor selection, bad spectral quality, or extinction uncertainty of standard stars not only might induce errors to the calculated spectral response curve (SRC) but also might lead to failures in producing final 1D spectra. In this paper, we inspected spectra with Galactic latitude | b| ≥slant 60^\\circ and reliable stellar parameters, determined through the LAMOST Stellar Parameter Pipeline (LASP), to study the stability of the spectrograph. To guarantee that the selected stars had been observed by each fiber, we selected 37,931 high-quality exposures of 29,000 stars from LAMOST DR2, and more than seven exposures for each fiber. We calculated the SRCs for each fiber for each exposure and calculated the statistics of SRCs for spectrographs with both the fiber variations and time variations. The result shows that the average response curve of each spectrograph (henceforth ASPSRC) is relatively stable, with statistical errors ≤10%. From the comparison between each ASPSRC and the SRCs for the same spectrograph obtained by the 2D pipeline, we find that the ASPSRCs are good enough to use for the calibration. The ASPSRCs have been applied to spectra that were abandoned by the LAMOST 2D pipeline due to the lack of standard stars, increasing the number of LAMOST spectra by 52,181 in DR2. Comparing those same targets with the Sloan Digital Sky Survey (SDSS), the relative flux differences between SDSS spectra and LAMOST spectra with the ASPSRC method are less than 10%, which underlines that the ASPSRC method is feasible for LAMOST flux calibration.

Detection of molecular changes induced by antibiotics in Escherichia coli using vibrational spectroscopy

NASA Astrophysics Data System (ADS)

Xuan Nguyen, N. T.; Sarter, Samira; Hai Nguyen, N.; Daniel, Philippe

2017-08-01

This study aimed to test Raman (400-1800 cm- 1) and Infra-red (1900-500 cm- 1) spectroscopies followed by statistical analysis (principal component analysis) to detect molecular changes induced by antibiotics (ampicillin, cefotaxime - cell wall synthesis inhibitors, tetracycline - protein synthesis inhibitor, ciprofloxacin - DNA synthesis inhibitor) against Escherichia coli TOP10. In case of ampicillin and cefotaxime, a decrease in protein bands in both Raman (1240, 1660 cm- 1), and IR spectra (1230, 1530, 1630 cm- 1), and an increase in carbohydrate bands (1150, 1020 cm- 1) in IR spectra were observed. Tetracycline addition caused an increase in nucleic acid bands (775, 1478, 1578 cm- 1), a sharp decrease in phenylalanine (995 cm- 1) in Raman spectra and the amide I and amide II bands (1630, 1530 cm- 1) in IR spectra, an increase in DNA in both Raman (1083 cm- 1) and IR spectra (1080 cm- 1). Regarding ciprofloxacin, an increase in nucleic acids (775, 1478, 1578 cm- 1) in Raman spectra and in protein bands (1230, 1520, 1630 cm- 1), in DNA (1080 cm- 1) in IR spectra were detected. Clear discrimination of antibiotic-treated samples compared to the control was recorded, showing that Raman and IR spectroscopies, coupled to principal component analysis for data, could be used to detect molecular modifications in bacteria exposed to different classes of antibiotics. These findings contribute to the understanding of the mechanisms of action of antibiotics in bacteria.

The modification of spectral characteristics of cytostatics by optical beams

NASA Astrophysics Data System (ADS)

Pascu, Mihail Lucian; Brezeanu, Mihail; Carstocea, Benone D.; Voicu, Letitia; Gazdaru, Doina M.; Smarandache, Adriana A.

2004-10-01

Besides the biochemical action of methotrexate (MTX) and 5-fluorouracil (FU) their effect in destroying cancer tumours could be enhanced by exposure to light at different doses. Absorption, excitation and emission spectra of 10-4M - 10-5M MTX solutions in natural saline and sodium hydroxide at pH = 8.4 were measured, while their exposure to coherent and uncoherent light in the visible and near ultraviolet (UV) spectral ranges was made (Hg lamps and Nitrogen pulsed laser radiation were used). Absorption spectra exhibit spectral bands in the range 200 nm - 450 nm. The 200 - 450 nm excitation spectra were measured with emission centered on 470 nm; MTX fluorescence excitation was measured at 390 nm and the emission was detected between 400 nm and 600 nm showing a maximum at 470 nm. Spectra modifications, nonlinearly depending on exposure time (varying from 1 min to 20 min), evidenced MTX photo-dissociation to the fluorescent compound 2,4 diamino-formylpteridine. In the 5-FU case the absorption spectra exhibit bands between 200 nm and 450 nm. The emission fluorescence spectra were measured between 400 nm and 600 nm, with λex = 350 nm for UV Hg lamp and with λex = 360 nm for laser irradiated samples; at irradiation with N2 laser emitted radiation the excitation spectra were measured in the range of 200 nm - 400 nm, with λem = 440 nm. New vascularity rapid destruction was observed for conjunctive impregnated with 5-FU solution whilst exposed to incoherent UV and visible light.

Stomatal conductance of lettuce grown under or exposed to different light qualities

NASA Technical Reports Server (NTRS)

Kim, Hyeon-Hye; Goins, Gregory D.; Wheeler, Raymond M.; Sager, John C.

2004-01-01

BACKGROUND AND AIMS: The objective of this research was to examine the effects of differences in light spectrum on the stomatal conductance (Gs) and dry matter production of lettuce plants grown under a day/night cycle with different spectra, and also the effects on Gs of short-term exposure to different spectra. METHODS: Lettuce (Lactuca sativa) plants were grown with 6 h dark and 18 h light under four different spectra, red-blue (RB), red-blue-green (RBG), green (GF) and white (CWF), and Gs and plant growth were measured. KEY RESULTS AND CONCLUSIONS: Conductance of plants grown for 23 d under CWF rose rapidly on illumination to a maximum in the middle of the light period, then decreased again before the dark period when it was minimal. However, the maximum was smaller in plants grown under RB, RGB and GF. This demonstrates that spectral quality during growth affects the diurnal pattern of stomatal conductance. Although Gs was smaller in plants grown under RGB than CWF, dry mass accumulation was greater, suggesting that Gs did not limit carbon assimilation under these spectral conditions. Temporarily changing the spectral quality of the plants grown for 23 d under CWF, affected stomatal responses reversibly, confirming studies on epidermal strips. This study provides new information showing that Gs is responsive to spectral quality during growth and, in the short-term, is not directly coupled to dry matter accumulation.

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

PubMed

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

2013-12-21

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

Preliminary observations on differences in the Raman spectra of cancerous and noncancerous cells and connective tissue of human skin

NASA Astrophysics Data System (ADS)

Short, Michael A.; Lui, Harvey; McLean, David I.; Zeng, Haishan; Alajlan, Abdulmajeed; Chen, Michael X.

2005-04-01

A less invasive method of reliably detecting skin cancers is required. Raman spectroscopy is just one of several spectroscopic methods that look promising, but are not yet sufficiently reliable. More information is needed on how and why the Raman spectra of cancerous skin tissue is different from its normal counterpart. We have used confocal micro-Raman spectroscopy with a spatial resolution of about a micron to obtain spectra of unstained thin sections of human skin. We found that there were clear differences in the Raman spectra between cancerous and non-cancerous tissue both in cells and in the connective tissue. The DNA contribution to the spectra was generally stronger in malignant cells than normal ones. In regions of the dermis far away from the tumor one obtains the usual collagen spectra of normal skin, but adjacent to the tumor the spectra no longer appeared to be those of native collagen.

Effect of different light spectra on the pigmentation of stored elephant garlic.

PubMed

Comparini, Diego; Nguyen, Hieu Th; Ueda, Kota; Moritaka, Kyoshi; Kihara, Toshihiko; Kawano, Tomonori

2018-05-01

In the present study high-brightness light-emitting diodes were used to investigate the influence of different light spectra on garlic discoloration at different humidity levels and temperature. Many processes involved in the discoloration process of garlic/leek during storage under different conditions remain unanswered. For this reason in this study the ability of specific light spectra to enhance the production of desirable pigments has been evaluated in elephant garlic. It is well known that the pigments involved in the discoloration reaction are of great interest because of their potential ability to increase the nutritional value and health benefits of the food. In the present study, we show how the chlorophyll content of the sprout increases directly proportionally to the wavelength of the light tested; green/blue light delays the greening process of garlic young shoots whilst red/infra-red light irradiance conditions increase the greening process at different storage temperatures and humidity. Moreover different lights in the visible spectrum have been observed to stimulate and enhance the outer layer purple coloration. The use of different lights to modulate garlic pigmentation has been demonstrated and, in particular, the utilisation of red/green/blue lights and lower temperature resulted in higher red/pink pigments production supporting the hypothesis that this process involves more than one light to be fully performed and the low temperature is a condition that influences the formation of these products. © 2017 Society of Chemical Industry. © 2017 Society of Chemical Industry.

Spectral classification with the International Ultraviolet Explorer: An atlas of B-type spectra

NASA Technical Reports Server (NTRS)

Rountree, Janet; Sonneborn, George

1993-01-01

New criteria for the spectral classification of B stars in the ultraviolet show that photospheric absorption lines in the 1200-1900A wavelength region can be used to classify the spectra of B-type dwarfs, subgiants, and giants on a 2-D system consistent with the optical MK system. This atlas illustrates a large number of such spectra at the scale used for classification. These spectra provide a dense matrix of standard stars, and also show the effects of rapid stellar rotation and stellar winds on the spectra and their classification. The observational material consists of high-dispersion spectra from the International Ultraviolet Explorer archives, resampled to a resolution of 0.25 A, uniformly normalized, and plotted at 10 A/cm. The atlas should be useful for the classification of other IUE high-dispersion spectra, especially for stars that have not been observed in the optical.

Single Molecule Raman Spectroscopy Under High Pressure

NASA Astrophysics Data System (ADS)

Fu, Yuanxi; Dlott, Dana

2014-06-01

Pressure effects on surface-enhanced Raman scattering spectra of Rhdoamine 6G adsorbed on silver nanoparticle surfaces was studied using a confocal Raman microscope. Colloidal silver nanoparticles were treated with Rhodamine 6G (R6G) and its isotopically substituted partner, R6G-d4. Mixed isotopomers let us identify single-molecule spectra, since multiple-molecule spectra would show vibrational transitions from both species. The nanoparticles were embedded into a poly vinyl alcohol film, and loaded into a diamond anvil cell for the high-pressure Raman scattering measurement. Argon was the pressure medium. Ambient pressure Raman scattering spectra showed few single-molecule spectra. At moderately high pressure ( 1GPa), a surprising effect was observed. The number of sites with observable spectra decreased dramatically, and most of the spectra that could be observed were due to single molecules. The effects of high pressure suppressed the multiple-molecule Raman sites, leaving only the single-molecule sites to be observed.

Discrimination of Rhizoma Gastrodiae (Tianma) using 3D synchronous fluorescence spectroscopy coupled with principal component analysis

NASA Astrophysics Data System (ADS)

Fan, Qimeng; Chen, Chaoyin; Huang, Zaiqiang; Zhang, Chunmei; Liang, Pengjuan; Zhao, Shenglan

2015-02-01

Rhizoma Gastrodiae (Tianma) of different variants and different geographical origins has vital difference in quality and physiological efficacy. This paper focused on the classification and identification of Tianma of six types (two variants from three different geographical origins) using three dimensional synchronous fluorescence spectroscopy (3D-SFS) coupled with principal component analysis (PCA). 3D-SF spectra of aqueous extracts, which were obtained from Tianma of the six types, were measured by a LS-50B luminescence spectrofluorometer. The experimental results showed that the characteristic fluorescent spectral regions of the 3D-SF spectra were similar, while the intensities of characteristic regions are different significantly. Coupled these differences in peak intensities with PCA, Tianma of six types could be discriminated successfully. In conclusion, 3D-SFS coupled with PCA, which has such advantages as effective, specific, rapid, non-polluting, has an edge for discrimination of the similar Chinese herbal medicine. And the proposed methodology is a useful tool to classify and identify Tianma of different variants and different geographical origins.

Using terahertz time-domain spectroscopical technique to monitor cocrystal formation between piracetam and 2,5-dihydroxybenzoic acid

NASA Astrophysics Data System (ADS)

Du, Yong; Xia, Yi; Zhang, Huili; Hong, Zhi

2013-07-01

Far-infrared vibrational absorption of cocrystal formation between 2,5-dihydroxybenzoic acid (2,5-DHBA) and piracetam compounds under solvent evaporation and grinding methods have been investigated using terahertz time-domain spectroscopy (THz-TDS) at room temperature. The experimental results show large difference among absorption spectra of the formed cocrystals and the involved individual parent molecules in 0.20-1.50 THz region, which probably originated from the intra-molecular and inter-molecular hydrogen bonds due to the presence of two hydroxyl groups in 2,5-DHBA and amide moieties in piracetam compound. The THz absorption spectra of two formed cocrystals with different methods are almost identical. With grinding method, the reaction process can be monitored directly from both time-domain and frequency-domain spectra using THz-TDS technique. The results indicate that THz-TDS technology can absolutely offer us a high potential method to identify and characterize the formed cocrystals, and also provide the rich information about their reaction dynamic process involving two or more molecular crystals in situ to better know the corresponding reaction mechanism in pharmaceutical fields.

Constant- q data representation in Neutron Compton scattering on the VESUVIO spectrometer

NASA Astrophysics Data System (ADS)

Senesi, R.; Pietropaolo, A.; Andreani, C.

2008-09-01

Standard data analysis on the VESUVIO spectrometer at ISIS is carried out within the Impulse Approximation framework, making use of the West scaling variable y. The experiments are performed using the time-of-flight technique with the detectors positioned at constant scattering angles. Line shape analysis is routinely performed in the y-scaling framework, using two different (and equivalent) approaches: (1) fitting the parameters of the recoil peaks directly to fixed-angle time-of-flight spectra; (2) transforming the time-of-flight spectra into fixed-angle y spectra, referred to as the Neutron Compton Profiles, and then fitting the line shape parameters. The present work shows that scattering signals from different fixed-angle detectors can be collected and rebinned to obtain Neutron Compton Profiles at constant wave vector transfer, q, allowing for a suitable interpretation of data in terms of the dynamical structure factor, S(q,ω). The current limits of applicability of such a procedure are discussed in terms of the available q-range and relative uncertainties for the VESUVIO experimental set up and of the main approximations involved.

Mid-Infrared Frequency-Agile Dual-Comb Spectroscopy

NASA Astrophysics Data System (ADS)

Luo, Pei-Ling; Yan, Ming; Iwakuni, Kana; Millot, Guy; Hänsch, Theodor W.; Picqué, Nathalie

2016-06-01

We demonstrate a new approach to mid-infrared dual-comb spectroscopy. It opens up new opportunities for accurate real-time spectroscopic diagnostics and it significantly simplifies the technique of dual-comb spectroscopy. Two mid-infrared frequency combs of slightly different repetition frequencies and moderate, but rapidly tunable, spectral span are generated in the 2800-3200 cm-1 region. The generators rely on electro-optic modulators, nonlinear fibers for spectral broadening and difference frequency generation and do not involve mode-locked lasers. Flat-top frequency combs span up to 10 cm-1 with a comb line spacing of 100 MHz (3×10-3 cm-1). The performance of the spectrometer without any phase-lock electronics or correction scheme is illustrated with spectra showing resolved comb lines and Doppler-limited spectra of methane. High precision on the spectroscopic parameter (line positions and intensities) determination is demonstrated for spectra measured on a millisecond time scale and it is validated with comparison with literature data. G. Millot, S. Pitois, M. Yan, T. Hovannysyan, A. Bendahmane, T.W. Hänsch, N. Picqué, Frequency-agile dual-comb spectroscopy, Nature Photonics 10, 27-30 (2016).

Anharmonic Effects on Vibrational Spectra Intensities: Infrared, Raman, Vibrational Circular Dichroism and Raman Optical Activity

PubMed Central

Bloino, Julien; Biczysko, Malgorzata; Barone, Vincenzo

2017-01-01

The aim of this paper is twofold. First, we want to report the extension of our virtual multifrequency spectrometer (VMS) to anharmonic intensities for Raman Optical Activity (ROA) with the full inclusion of first- and second-order resonances for both frequencies and intensities in the framework of the generalized second-order vibrational perturbation theory (GVPT2) for all kinds of vibrational spectroscopies. Then, from a more general point of view, we want to present and validate the performance of VMS for the parallel analysis of different vibrational spectra for medium-sized molecules (IR, Raman, VCD, ROA) including both mechanical and electric/magnetic anharmonicity. For the well-known methyloxirane benchmark, careful selection of density functional, basis set, and resonance tresholds permitted to reach qualitative and quantitative vis-à-vis comparison between experimental and computed band positions and shapes. Next, the whole series of halogenated azetidinones is analyzed, showing that it is now possible to interpret different spectra in terms of electronegativity, polarizability, and hindrance variation between closely related substituents, chiral spectroscopies being particular effective in this connection. PMID:26580121

Numerical indicators of absorption spectra of green leaf extract obtained from plants of different life forms.

PubMed

Koldaev, Vladimir M; Manyakhin, Artem Yu

2018-06-05

The study was carried out using 58 species of terrestrial plants of different life forms at the start of their fruiting stage. Photoreceptive systems of the leaves were assessed by means of unconventional numerical indicators of absorption spectra, relative photoabsorption coefficient, photosynthetic pigments' integral absorption intensity and relative absorption intensity coefficient. As the study showed, the leaves of all trees and light-demanding grasses favoring open spaces, which were subjected to the study were featured by the lowest values of numerical indicators of absorption spectra (NIAS). Shade-demanding grasses, which grow beneath the canopy, by contrast, were featured by the highest NIAS values. These values of the shrub leaves were in between those of light-demanding plants and shade-demanding ones. The results obtained are consistent with modern visions concerning the biochemistry and the physiology of plants' photoreceptive system. It is appropriate to apply the NIAS, which were used in this study and reflect a leaf's photoreceptive properties, as spectrophotometric criteria for monitoring and environmental management of natural plant resources and agricultural plants. Copyright © 2018 Elsevier B.V. All rights reserved.

Study of Bacterial Samples Using Laser Induced Breakdown Spectroscopy

NASA Astrophysics Data System (ADS)

W, A. Farooq; M, Atif; W, Tawfik; M, S. Alsalhi; Z, A. Alahmed; M, Sarfraz; J, P. Singh

2014-12-01

Laser-induced breakdown spectroscopy (LIBS) technique has been applied to investigate two different types of bacteria, Escherichia coli (B1) and Micrococcus luteus (B2) deposited on glass slides using Spectrolaser 7000. LIBS spectra were analyzed using spectrolaser software. LIBS spectrum of glass substrate was compared with bacteria spectra. Ca, Mg, Na, K, P, S, Cl, Fe, Al, Mn, Cu, C, H and CN-band appeared in bacterial samples in air. Two carbon lines at 193.02 nm, 247.88 nm and one hydrogen line at 656.28 nm with intensity ratios of 1.9, 1.83 and 1.53 appeared in bacterial samples B1 and B2 respectively. Carbon and hydrogen are the important components of the bio-samples like bacteria and other cancer cells. Investigation on LIBS spectra of the samples in He and Ar atmospheres is also presented. Ni lines appeared only in B2 sample in Ar atmosphere. From the present experimental results we are able to show that LIBS technique has a potential in the identification and discrimination of different types of bacteria.