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1

Spectroscopic analysis of eclipsing SB2 stars: a case study  

NASA Astrophysics Data System (ADS)

The investigation of eclipsing spectroscopic binaries provides basic parameters of stars in a direct way. Whereas the measurable absolute masses can be used to calibrate stellar evolutionary scenarios, the effective temperatures derived from spectroscopic analysis are an important input to light curve and asteroseismic modelling. We compare different methods for investigating eclipsing SB2 stars focusing on radial velocity determination and spectrum decomposition and analysis. Used methods are the two-dimensional cross-correlation technique todcor, spectral disentangling with the Fourier transform-based korel program, and a grid search-based method of spectrum analysis using spectrum synthesis. The study is based on the investigation of two eclipsing SB2 stars observed by the Kepler satellite mission.

Lehmann, H.; Southworth, J.; Tkachenko, A.; Pavlovski, K.; Maceroni, C.; Ak, H.

2013-02-01

2

A spectroscopic analysis of macrospicules .  

NASA Astrophysics Data System (ADS)

We explore the nature of macrospicule structures, both off-limb and on-disk, and their possible relation to explosive events in the mid-solar atmosphere. We use high resolution spectroscopy obtained with the SoHO/SUMER instrument. We present a highly resolved spectroscopic analysis and line parameter study of time series data for such jets. We focus on two interesting off-limb events which rapidly propagate between the mid-transition region N IV 765 Å line formation (140 000 K) and the lower corona Ne VIII 770 Å line formation (630 000 K). In one example, a strong jet-like event is associated with a cool feature not present in the Ne VIII 770 Å line radiance or Doppler velocity maps. Our data reveals fast, repetitive plasma outflows with blue-shift velocities of ? 145 km s-1 in the lower solar atmosphere. The data suggests a strong role for smaller jets (spicules), as a precursor to macrospicule formation, which may have a common origin with explosive events.

Scullion, E.; Doyle, J. G.; Erdélyi, R.

3

An experimental and density functional study on conformational and spectroscopic analysis of 5-methoxyindole-2-carboxylic acid  

NASA Astrophysics Data System (ADS)

In this article, a brief conformational and spectroscopic characterization of 5-methoxyindole-2-carboxylic acid (5-MeOICA) via experimental techniques and applications of quantum chemical methods is presented. The conformational analysis of the studied molecule was determined theoretically using density functional computations for ground state, and compared with previously reported experimental findings. The vibrational transitions were examined by measured FT-IR and FT-Raman spectroscopic data, and also results obtained from B3LYP and CAM-B3LYP functionals in combination with 6-311++G(d,p) basis set. The recorded proton and carbon NMR spectra in DMSO solution were analyzed to obtain the exact conformation. Due to intermolecular hydrogen bondings, NMR calculations were performed for the dimeric form of 5-MeOICA and so chemical shifts of those protons were predicted more accurately. Finally, electronic properties of steady compound were identified by a comparative study of UV absorption spectra in ethanol and water solution and TD-DFT calculations.

Cinar, Mehmet; Karabacak, Mehmet; Asiri, Abdullah M.

2015-02-01

4

Nuclear spectroscopic studies  

SciTech Connect

The Nuclear Physics group at the University of Tennessee, Knoxville is involved in several aspects of heavy-ion physics including both nuclear structure and reaction mechanisms. While our main emphasis is on experimental problems involving heavy-ion accelerators, we have maintained a strong collaboration with several theorists in order to best pursue the physics of our measurements. During the last year we have led several experiments at the Holifield Heavy Ion Research Facility and participated in others at Argonne National Laboratory. Also, we continue to be very active in the collaboration to study ultra-relativistic heavy ion physics utilizing the SPS accelerator at CERN in Geneva, Switzerland and in a RHIC detector R D project. Our experimental work is in four broad areas: (1) the structure of nuclei at high angular momentum, (2) heavy-ion induced transfer reactions, (3) the structure of nuclei far from stability, and (4) ultra-relativistic heavy-ion physics. The results of studies in these particular areas will be described in this document in sections IIA, IIB, IIC, and IID, respectively. Areas (1), (3), and (4) concentrate on the structure of nuclear matter in extreme conditions of rotational motion, imbalance of neutrons and protons, or very high temperature and density. Area (2) pursues the transfer of nucleons to states with high angular momentum, both to learn about their structure and to understand the transfer of particles, energy, and angular momentum in collisions between heavy ions. An important component of our program is the strong emphasis on the theoretical aspects of nuclear structure and reactions.

Bingham, C.R.; Guidry, M.W.; Riedinger, L.L.; Sorensen, S.P.

1993-02-08

5

Quantum chemical computations, vibrational spectroscopic studies, NLO and NBO/NLMO analysis of o-chlorobenzohydrazide  

NASA Astrophysics Data System (ADS)

The molecular vibrations of o-chlorobenzohydrazide (OCBH) have been investigated in polycrystalline sample, at room temperature, by recording Fourier transform infrared (FT-IR) and FT-Raman spectroscopies. The complete vibrational assignment and analysis of the fundamental modes was carried out using the experimental data and quantum chemical studies. The observed vibrational data were compared with the wavenumbers derived theoretically for the optimized geometry of the compound from the HF and DFT/B3LYP calculations employing 6-311++G(d,p) basis set. The 1H and 13C NMR chemical shifts have been simulated. Thermodynamic properties have been calculated at different temperatures. HOMO-LUMO energy gap has been calculated. The intramolecular contacts have been interpreted using Natural Bond Orbital (NBO) and Natural Localized Molecular Orbital (NLMO) analysis.

Gobinath, E.; Xavier, R. John

2014-08-01

6

Spectroscopic, thermal analysis and DFT computational studies of salen-type Schiff base complexes.  

PubMed

A new series of metal(II) complexes of Co(II), Ni(II), Cu(II), Zn(II), and Pb(II) have been synthesized from a salen-type Schiff base ligand derived from o-vanillin and 4-methyl-1,2-phenylenediamine and characterized by elemental analysis, spectral (IR, UV-Vis, (1)H NMR, (13)C NMR and EI-mass), molar conductance measurements and thermal analysis techniques. Coats-Redfern method has been utilized to calculate the kinetic and thermodynamic parameters of the metal complexes. The molecular geometry, Mulliken atomic charges of the studied compounds were investigated theoretically by performing density functional theory (DFT) to access reliable results to the experimental values. The theoretical (13)C chemical shift results of the studied compounds have been calculated at the B3LYP, PBEPBE and PW91PW91 methods and standard 6-311+G(d,p) basis set starting from optimized geometry. The comparison of the results indicates that B3LYP/6-311+G(d,p) yields good agreement with the observed chemical shifts. The measured low molar conductance values in DMF indicate that the metal complexes are non-electrolytes. The spectral and thermal analysis reveals that all complexes have octahedral geometry except Cu(II) complex which can attain the square planner arrangement. The presence of lattice and coordinated water molecules are indicated by thermograms of the complexes. The thermogravimetric (TG/DTG) analyses confirm high stability for all complexes followed by thermal decomposition in different steps. PMID:24021948

Ebrahimi, Hossein Pasha; Hadi, Jabbar S; Abdulnabi, Zuhair A; Bolandnazar, Zeinab

2014-01-01

7

Spectroscopic, thermal analysis and DFT computational studies of salen-type Schiff base complexes  

NASA Astrophysics Data System (ADS)

A new series of metal(II) complexes of Co(II), Ni(II), Cu(II), Zn(II), and Pb(II) have been synthesized from a salen-type Schiff base ligand derived from o-vanillin and 4-methyl-1,2-phenylenediamine and characterized by elemental analysis, spectral (IR, UV-Vis, 1H NMR, 13C NMR and EI-mass), molar conductance measurements and thermal analysis techniques. Coats-Redfern method has been utilized to calculate the kinetic and thermodynamic parameters of the metal complexes. The molecular geometry, Mulliken atomic charges of the studied compounds were investigated theoretically by performing density functional theory (DFT) to access reliable results to the experimental values. The theoretical 13C chemical shift results of the studied compounds have been calculated at the B3LYP, PBEPBE and PW91PW91 methods and standard 6-311+G(d,p) basis set starting from optimized geometry. The comparison of the results indicates that B3LYP/6-311+G(d,p) yields good agreement with the observed chemical shifts. The measured low molar conductance values in DMF indicate that the metal complexes are non-electrolytes. The spectral and thermal analysis reveals that all complexes have octahedral geometry except Cu(II) complex which can attain the square planner arrangement. The presence of lattice and coordinated water molecules are indicated by thermograms of the complexes. The thermogravimetric (TG/DTG) analyses confirm high stability for all complexes followed by thermal decomposition in different steps.

Ebrahimi, Hossein Pasha; Hadi, Jabbar S.; Abdulnabi, Zuhair A.; Bolandnazar, Zeinab

2014-01-01

8

Quantum chemical computations, vibrational spectroscopic analysis and antimicrobial studies of 2,3-Pyrazinedicarboxylic acid.  

PubMed

Density Functional Theory (DFT) calculations at B3PW91 level with 6-311G (d) basis sets were carried out for 2,3-Pyrazinedicarboxylic acid (PDCA) to analyze in detail the equilibrium geometries and vibrational spectra. Calculations reveal that the optimized geometry closely resembles the experimental XRD data. Vibrational spectra were analyzed on the basis of potential energy distribution (PED) of each vibrational mode, which provides quantitative as well as qualitative interpretation of IR and Raman spectra. Information about size, shape, charge density distribution and site of chemical reactivity of the molecule were obtained by mapping electron density isosurface with the electrostatic potential surface (ESP). Based on optimized ground state geometries, NBO analysis was performed to study donor-acceptor (bond-antibond) interactions. TD-DFT analysis was also performed to calculate energies, oscillator strength of electronic singlet-singlet transitions and the absorption wavelengths. The (13)C and (1)H nuclear magnetic resonance (NMR) chemical shifts of the molecule in the ground state were calculated by gauge independent atomic orbital (GIAO) method and compared with the experimental values. PDCA was screened for its antimicrobial activity and found to exhibit antifungal and antibacterial effects. Molecular docking was also performed for the different receptors. PMID:25544188

Beaula, T Joselin; Packiavathi, A; Manimaran, D; Joe, I Hubert; Rastogi, V K; Jothy, V Bena

2015-03-01

9

ESCA studies of the surface chemistry of lunar fines. [Electron Spectroscopic Chemical Analysis  

NASA Technical Reports Server (NTRS)

The paper presents an ESCA analysis based on the use of a synthetic lunar-glass standard that allows determination of the surface composition of lunar samples with an accuracy that appears to be better than 10% of the amount present for all major elements except Ti. It is found that, on the average, grain surfaces in the lunar fines samples 10084 and 15301 are strongly enriched in Si, moderately enriched in Fe, moderately depleted in Al and Ca, and strongly depleted in Mg. This pattern could not be produced by the deposition of any expected meteoritic vapor. Neither could it be produced by simple inverse-mass-dependent element loss during sputtering. It is suggested that at least part of the pattern may be a simple consequence of agglutinate glass formation in the fines since there is some evidence that Si can become enriched on the surface of silicate melts. These results do not support the strong enrichments in Fe on grain surfaces reported from Auger studies.

Housley, R. M.; Grant, R. W.

1976-01-01

10

Spectroscopic, electronic structure and natural bond orbital analysis of o-fluoronitrobenzene and p-fluoronitrobenzene: a comparative study.  

PubMed

Experimental FTIR, FT-Raman and FT-NMR spectroscopic studies of o-fluoronitrobenzene and p-fluoronitrobenzene have been carried out. A detailed quantum chemical calculations have been performed using DFT/B3LYP method with 6-311++G** and 6-31G** basis sets. Complete vibrational analyses of the compounds were performed. The temperature dependence of thermodynamic properties has been analysed. The atomic charges, electronic exchange interaction and charge delocalisation of the molecule have been performed by natural bond orbital (NBO) analysis. Molecular electrostatic surface potential (MESP), total electron density distribution and frontier molecular orbitals (FMOs) are constructed at B3LYP/6-311++G** level to understand the electronic properties. The charge density distribution and site of chemical reactivity of the molecules have been obtained by mapping electron density isosurface with electrostatic potential surfaces (ESP). The electronic properties, HOMO and LUMO energies were measured by time-dependent TD-DFT approach. (1)H and (13)C NMR spectra were recorded and (1)H and (13)C nuclear magnetic resonance chemical shifts of the molecule were calculated. The (1)H and (13)C nuclear magnetic resonance (NMR) chemical shifts of the molecules in chloroform solvent and in gas phase were calculated by using the Gauge-Independent Atomic Orbital (GIAO) method and are found to be in good agreement with experimental values. The theoretical parameters obtained at B3LYP levels have been compared with the experimental values. PMID:21993258

Arjunan, V; Govindaraja, S Thillai; Sakiladevi, S; Kalaivani, M; Mohan, S

2011-12-15

11

Studies of the interaction between FNC and human hemoglobin: A spectroscopic analysis and molecular docking  

NASA Astrophysics Data System (ADS)

FNC (2?-deoxy-2?-bfluoro-4?-azidocytidine) is a novel nucleoside analogue with pharmacologic effects on several human diseases. In this work, the binding of FNC to human hemoglobin (HHb) have been investigated by absorption spectroscopy, fluorescence quenching technique, synchronous fluorescence, three-dimensional fluorescence and molecular modeling methods. Analysis of fluorescence data showed that the binding of FNC to HHb occurred via a static quenching mechanism. Thermodynamic analysis and molecular modeling suggest that hydrogen bond and van der Waals force are the mainly binding force in the binding of FNC to HHb.

Li, Huiyi; Dou, Huanjing; Zhang, Yuhai; Li, Zhigang; Wang, Ruiyong; Chang, Junbiao

2015-02-01

12

Experimental and theoretical spectroscopic analysis, HOMO-LUMO, and NBO studies of cyanuric chloride.  

PubMed

The vibrational spectral analysis of cyanuric chloride was carried out by using FT-Raman and FT-IR spectra in the range 100-4000cm(-1) and 400-4000cm(-1) respectively. The structure optimization was done and structural characteristics were determined by Density Functional Theory (B3LYP) method with 6-31G(d,p) and 6-311++G(d,p) basis sets. The vibrational wavenumbers have been calculated and scaled values are compared with experimental FT-IR and FT-Raman spectra. A detailed interpretation of the vibrational spectra of the molecule has been made on the basis of the calculated Potential Energy Distribution (PED). The Natural bonding orbital (NBO) analysis performed to confirm the stability of the molecule arising from hyper conjugation and delocalization. The Mulliken atomic charges were also calculated. The computed HOMO-LUMO energy gap shows that charge transfer occurs within the molecule. The thermodynamic properties at different temperatures have been calculated from the vibrational analysis. PMID:24650880

Prabhaharan, M; Prabakaran, A R; Srinivasan, S; Gunasekaran, S

2014-06-01

13

Spectroscopic and vibrational analysis of the methoxypsoralen system: A comparative experimental and theoretical study  

NASA Astrophysics Data System (ADS)

Raman spectra measurements and density functional theory (DFT) calculations were performed to investigate three psoralens: 5-amino-8-methoxypsoralen (5-A-8-MOP), 5-methoxypsoralen (5-MOP) and 8-methoxypsoralen (8-MOP) with the aim of differentiating these similar bioactive molecules. The Raman spectra were recorded in the region 300-3500 cm-1. All three psoralens were found to have similar Raman spectrum in the region 1500-1650 cm-1. 5-A-8-MOP can be easily differentiated from 5-MOP or 8-MOP based on the Raman spectrum. The Raman spectrum differences at 651 and 795 cm-1 can be used to identify 5-MOP from 8-MOP. The theoretically computed vibrational frequencies and relative peak intensities were compared with experimental data. DFT calculations using the B3LYP method and 6-311++G(d,p) basis set were found to yield results that are very comparable to experimental Raman spectra. Detailed vibrational assignments were performed with DFT calculations and the potential energy distribution (PED) obtained from the Vibrational Energy Distribution Analysis (VEDA) program.

Liu, Y.; Yuan, H.; Vo-Dinh, T.

2013-03-01

14

Vibrational spectroscopic investigation and conformational analysis of 1-heptylamine: a comparative density functional study.  

PubMed

FT-IR and Raman spectra of 1-heptylamine (1-ha) have been recorded in the region of 4000-10 cm(-1) and 4000-50 cm(-1), respectively. The conformational analysis, optimized geometric parameters, normal mode frequencies and corresponding vibrational assignments of 1-ha (C7H17N) have been examined by means of the Becke-3-Lee-Yang-Parr (B3LYP) density functional theory (DFT) method together with the 6-31++G(d,p) basis set. Furthermore, reliable vibrational assignments have been made on the basis of potential energy distribution (PED) and the thermodynamics functions, highest occupied and lowest unoccupied molecular orbitals (HOMO and LUMO) of 1-ha have been predicted. Calculations have been carried out with the possible ten conformational isomers (TT, TG, GT, GT1, GG1, GG2, GG3, GG4, GG5, GG6; T and G denote trans and gauge) of 1-ha, both in gas phase and in solution. Solvent effects have theoretically been investigated using benzene and methanol. All results indicate that the B3LYP method provides satisfactory evidence for the prediction of vibrational frequencies and the TT isomer is the most stable form of 1-ha. PMID:23823586

Tursun, Mahir; Ke?an, Gürkan; Parlak, Cemal; Senyel, Mustafa

2013-10-01

15

Vibrational spectroscopic investigation and conformational analysis of 1-heptylamine: A comparative density functional study  

NASA Astrophysics Data System (ADS)

FT-IR and Raman spectra of 1-heptylamine (1-ha) have been recorded in the region of 4000-10 cm-1 and 4000-50 cm-1, respectively. The conformational analysis, optimized geometric parameters, normal mode frequencies and corresponding vibrational assignments of 1-ha (C7H17N) have been examined by means of the Becke-3-Lee-Yang-Parr (B3LYP) density functional theory (DFT) method together with the 6-31++G(d,p) basis set. Furthermore, reliable vibrational assignments have been made on the basis of potential energy distribution (PED) and the thermodynamics functions, highest occupied and lowest unoccupied molecular orbitals (HOMO and LUMO) of 1-ha have been predicted. Calculations have been carried out with the possible ten conformational isomers (TT, TG, GT, GT1, GG1, GG2, GG3, GG4, GG5, GG6; T and G denote trans and gauge) of 1-ha, both in gas phase and in solution. Solvent effects have theoretically been investigated using benzene and methanol. All results indicate that the B3LYP method provides satisfactory evidence for the prediction of vibrational frequencies and the TT isomer is the most stable form of 1-ha.

Tursun, Mahir; Ke?an, Gürkan; Parlak, Cemal; ?enyel, Mustafa

2013-10-01

16

Vibrational Spectroscopic Investigation and Conformational Analysis of 1-HEPTYLAMINE: a Comparative Density Functional Study  

NASA Astrophysics Data System (ADS)

FT-IR and Raman spectra of 1-heptylamine (1-ha) were experimentally reported in the region of 4000-10 cm-1 and 4000-100 cm-1, respectively. The conformational analysis, optimized geometric parameters, normal mode frequencies and corresponding vibrational assignments of 1-ha (C7H17N) were theoretically examined by means of Becke-3-Lee-Yang-Parr (B3-LYP) density functional theory (DFT) method together with 6-31++G(d,p) basis set. Furthermore, reliable vibrational assignments were made on the basis of potential energy distribution (PED) calculated and the thermodynamics functions, highest occupied and lowest unoccupied molecular orbitals (HOMO and LUMO) of 1-ha were predicted. Calculations were carried out with the possible ten conformational isomers (TT, TG, GT, GT1, GG1, GG2, GG3, GG4, GG5, GG6; T and G denote trans and gauge) of 1-ha, both in gas phase and in solution. Solvent effects were investigated using benzene and methanol. All results indicates that B3-LYP method provides satisfactory results for the prediction vibrational wavenumbers, TT isomer is the most stable form of 1-ha and the conformational energy barrier is independent of the solvent whereas the vibrational frequencies and assignments, IR and Raman intensities of 1-ha are solvent dependent.

Tursun, Mahir; Kesan, Gurkan; Parlak, Cemal; Senyel, Mustafa

2013-06-01

17

Vibrational spectroscopic study and NBO analysis on tranexamic acid using DFT method.  

PubMed

In this work, we reported the vibrational spectra of tranexamic acid (TA) by experimental and quantum chemical calculation. The solid phase FT-Raman and FT-IR spectra of the title compound were recorded in the region 4000 cm(-1) to 100 cm(-1) and 4000 cm(-1) to 400 cm(-1) respectively. The molecular geometry, harmonic vibrational frequencies and bonding features of TA in the ground state have been calculated by using density functional theory (DFT) B3LYP method with standard 6-31G(d,p) basis set. The scaled theoretical wavenumber showed very good agreement with the experimental values. The vibrational assignments were performed on the basis of the potential energy distribution (PED) of the vibrational modes. Stability of the molecule, arising from hyperconjugative interactions and charge delocalization, has been analyzed using Natural Bond Orbital (NBO) analysis. The results show that ED in the ?(*) and ?(*) antibonding orbitals and second order delocalization energies E(2) confirm the occurrence of intramolecular charge transfer (ICT) within the molecule. The electrostatic potential mapped onto an isodensity surface has been obtained. The calculated HOMO and LUMO energies show that charge transfer occurs within the molecule. The thermodynamic properties (heat capacity, entropy, and enthalpy) of the title compound at different temperatures were calculated in gas phase. PMID:24747330

Muthu, S; Prabhakaran, A

2014-08-14

18

Vibrational spectroscopic study and NBO analysis on tranexamic acid using DFT method  

NASA Astrophysics Data System (ADS)

In this work, we reported the vibrational spectra of tranexamic acid (TA) by experimental and quantum chemical calculation. The solid phase FT-Raman and FT-IR spectra of the title compound were recorded in the region 4000 cm-1 to 100 cm-1 and 4000 cm-1 to 400 cm-1 respectively. The molecular geometry, harmonic vibrational frequencies and bonding features of TA in the ground state have been calculated by using density functional theory (DFT) B3LYP method with standard 6-31G(d,p) basis set. The scaled theoretical wavenumber showed very good agreement with the experimental values. The vibrational assignments were performed on the basis of the potential energy distribution (PED) of the vibrational modes. Stability of the molecule, arising from hyperconjugative interactions and charge delocalization, has been analyzed using Natural Bond Orbital (NBO) analysis. The results show that ED in the ?* and ?* antibonding orbitals and second order delocalization energies E(2) confirm the occurrence of intramolecular charge transfer (ICT) within the molecule. The electrostatic potential mapped onto an isodensity surface has been obtained. The calculated HOMO and LUMO energies show that charge transfer occurs within the molecule. The thermodynamic properties (heat capacity, entropy, and enthalpy) of the title compound at different temperatures were calculated in gas phase.

Muthu, S.; Prabhakaran, A.

2014-08-01

19

Application of comparative vibrational spectroscopic and mechanistic studies in analysis of fisetin structure  

NASA Astrophysics Data System (ADS)

This paper addresses experimental and theoretical research in fisetin (2-(3,4-dihydroxyphenyl)-3,7-dihydroxychromen-4-one) structure by means of experimental IR and Raman spectroscopies and mechanistic calculations. Density Functional Theory calculations, with M05-2X functional and the 6-311+G (2df, p) basis set implemented in the Gaussian 09 package, are performed with the aim to support molecular structure, vibrational bands' positions and their intensities. Potential energy distribution (PED) values and the description of the largest vibrational contributions to the normal modes are calculated. The most intense bands appear in the 1650-1500 cm -1 wavenumber region. This region involves a combination of the C dbnd O, C2 dbnd C3 and C-C stretching vibrational modes. Most of the bands in the 1500-1000 cm -1 range involve C-C stretching, O-C stretching and in-plane C-C-H, C-O-H, C-C-O and C-C-C bending vibrations of the rings. The region below 1000 cm -1 is characteristic to the combination of in plane C-C-C-H, H-C-C-H, C-C-C-C, C-C-O-C and out of plane O-C-C-C, C-C-O-C, C-C-C-C torsional modes. The Raman spectra of baicalein and quercetin were used for qualitative comparison with fisetin spectrum and verification of band assignments. The applied detailed vibrational spectral analysis and the assignments of the bands, proposed on the basis of fundamentals, reproduced the experimental results with high degree of accuracy.

Dimitri? Markovi?, Jasmina M.; Markovi?, Zoran S.; Milenkovi?, Dejan; Jeremi?, Svetlana

2011-12-01

20

The Spectroscopic study of {sup 33}Ar  

SciTech Connect

The proton-rich nucleus {sup 33}Ar has been produced at the low-energy facility SPIRAL at GANIL. Spectroscopic studies of gamma and p emission of this nucleus were performed with the 'Silicon Cube' detection system. The analysis of proton and gamma singles and coincidence spectra allowed us to establish a complete decay scheme of this nucleus. The comparison of the Gamow-Teller strength distribution deduced from our experiment and the theoretical one obtained with the Shell Model permitted the determination of a quenching factor for the Gamow-Teller strength.

Adimi, N. [Centre d'Etudes Nucleaires de Bordeaux Gradignan, Universite Bordeaux 1, UMR 5797 CNRS/IN2P3, Chemin du Solarium, BP 120, F-33175 Gradignan (France); Faculte de Physique, USTHB, B.P.32, El Alia, 16111 Bab Ezzouar, Alger (Algeria); Dominguez-Reyes, R.; Alcorta, M.; Borge, M. J. G.; Perea, A.; Tengblad, O. [Institutode Estructura de la Materia, CSIC, Serrano 113bis, E-28006-Madrid (Spain); Bey, A.; Blank, B.; Dossat, C.; Giovinazzo, J.; Matea, I. [Centre d'Etudes Nucleaires de Bordeaux Gradignan, Universite Bordeaux 1, UMR 5797 CNRS/IN2P3, Chemin du Solarium, BP 120, F-33175 Gradignan (France); Oliveira Santos, F. de; Madurga, M.; Thomas, J. C. [Grand Accelerateur National d'Ions Lourds, B.P. 55027, F-14076 Caen Cedex 05 (France); Fynbo, H. O. U.; Knudsen, H. H. [Department of Physics and Astronomy, University of Aarhus, Ny Munkegade 1520, DK-8000 Aarhus C (Denmark); Suemmerer, K. [Gesellschaft fuer Schwerionenforschung mbH, Planckstrasse 1, D-64291 Darmstadt (Germany)

2011-10-28

21

FT-IR spectroscopic analysis for studying Clostridium cell response to conversion of enzymatically hydrolyzed hay  

NASA Astrophysics Data System (ADS)

Grass hay is one of assailable cellulose containing non-food agricultural wastes that can be used as a carbohydrate source by microorganisms producing biofuels. In this study three Clostridium strains Clostridium acetobutylicum, Clostridium beijerinckii and Clostridium tetanomorphum, capable of producing acetone, butanol and ethanol (ABE) were adapted to convert enzymatically hydrolyzed hay used as a growth media additive. The results of growth curves, substrate degradation kinetics and FT-IR analyses of bacterial biomass macromolecular composition showed diverse strain-specific cell response to the growth medium composition.

Grube, Mara; Gavare, Marita; Nescerecka, Alina; Tihomirova, Kristina; Mezule, Linda; Juhna, Talis

2013-07-01

22

ESCA studies on solar-wind reduction mechanisms. [Electron Spectroscopic Chemical Analysis of lunar fines  

NASA Technical Reports Server (NTRS)

In a continuing study of solar-wind darkening on the lunar surface, ESCA techniques have been used to examine surface reduction and optical darkening by ion bombardment. Experimental results on transition metal fluorides have shown that ion-bombardment reduction is (a) accompanied by the loss of anion species, (b) relatively independent of the incident ion mass, and (c) not simply related to physical sputtering itself. The reduction mechanism may be more chemical in nature and the rate may be determined primarily by the transition metal ion

Yin, L.; Tsang, T.; Adler, I.

1975-01-01

23

Studies on the binding of fulvic acid with transferrin by spectroscopic analysis.  

PubMed

Transferrin has shown potential in the delivery of anticancer drugs into primarily proliferating cancer cells that over-express transferrin receptors. Fulvic acid has a wide range of biological and pharmacological activities which caused widespread concerns, the interaction of fulvic acid with human serum transferrin (Tf) has great significance for gaining a deeper insight about anticancer activities of fulvic acid. In this study, the mechanism of interaction between fulvic acid and Tf, has been investigated by using fluorescence quenching, thermodynamics, synchronous fluorescence and circular dichroism (CD) under physiological condition. Our results have shown that fulvic acid binds to Tf and form a new complex, and the calculated apparent association constants are 5.04×10(8)M(-1), 5.48×10(7)M(-1), 7.38×10(6)M(-1) from the fluorescence quenching at 288K, 298K, and 310K. The thermodynamic parameters indicate that hydrogen bonding and weak van der Waals are involved in the interaction between fulvic acid and Tf. The binding of fulvic acid to Tf causes the ?-helix structure content of the protein to reduce, and resulting that peptide chains of Tf become more stretched. Our results have indicated a mechanism of the interaction between fulvic acid and Tf, which may provide information for possible design of methods to deliver drug molecules via transferrin to target tissues and cells effectively. PMID:25305622

Zhang, Xiu-Feng; Yang, Guang; Dong, Yu; Zhao, Yan-Qin; Sun, Xiao-Ran; Chen, Lei; Chen, Hong-Bo

2015-02-25

24

Studies on the binding of fulvic acid with transferrin by spectroscopic analysis  

NASA Astrophysics Data System (ADS)

Transferrin has shown potential in the delivery of anticancer drugs into primarily proliferating cancer cells that over-express transferrin receptors. Fulvic acid has a wide range of biological and pharmacological activities which caused widespread concerns, the interaction of fulvic acid with human serum transferrin (Tf) has great significance for gaining a deeper insight about anticancer activities of fulvic acid. In this study, the mechanism of interaction between fulvic acid and Tf, has been investigated by using fluorescence quenching, thermodynamics, synchronous fluorescence and circular dichroism (CD) under physiological condition. Our results have shown that fulvic acid binds to Tf and form a new complex, and the calculated apparent association constants are 5.04 × 108 M-1, 5.48 × 107 M-1, 7.38 × 106 M-1 from the fluorescence quenching at 288 K, 298 K, and 310 K. The thermodynamic parameters indicate that hydrogen bonding and weak van der Waals are involved in the interaction between fulvic acid and Tf. The binding of fulvic acid to Tf causes the ?-helix structure content of the protein to reduce, and resulting that peptide chains of Tf become more stretched. Our results have indicated a mechanism of the interaction between fulvic acid and Tf, which may provide information for possible design of methods to deliver drug molecules via transferrin to target tissues and cells effectively.

Zhang, Xiu-feng; Yang, Guang; Dong, Yu; Zhao, Yan-qin; Sun, Xiao-ran; Chen, Lei; Chen, Hong-bo

2015-02-01

25

Interaction of salmon gonadotropin subunits : spectroscopic studies  

E-print Network

Interaction of salmon gonadotropin subunits : spectroscopic studies R. SALESSE, J. GARNIER, B en Josas, France Summary. Pituitary gonadotropins of female and male pacific salmon Oncorhynchus) and in salmon (Donaldson et al., 1972), although physicochemical, biological or immunological evidence for two

Paris-Sud XI, Université de

26

Spectroscopic study of the acetylene species  

E-print Network

This thesis describes recent spectroscopic studies of acetylene and its HCCD isotopomer. Three different kinds of experiments have been performed: Laser-Induced Fluorescence (LIF), Dispersed Fluorescence (DF), and Stimulated ...

Duan, Zicheng, 1976-

2003-01-01

27

Galaxy And Mass Assembly (GAMA): Spectroscopic analysis  

E-print Network

The Galaxy And Mass Assembly (GAMA) survey is a multiwavelength photometric and spectroscopic survey, using the AAOmega spectrograph on the Anglo-Australian Telescope to obtain spectra for up to ~300000 galaxies over 280 square degrees, to a limiting magnitude of r_pet < 19.8 mag. The target galaxies are distributed over 0spectroscopic reduction and analysis pipeline. We present the steps involved in taking the raw two-dimensional spectroscopic images through to flux-calibrated one-dimensional spectra. The resulting GAMA spectra cover an observed wavelength range of 3750

Hopkins, A M; Brough, S; Owers, M S; Bauer, A E; Gunawardhana, M L P; Cluver, M E; Colless, M; Foster, C; Lara-Lopez, M A; Roseboom, I; Sharp, R; Steele, O; Thomas, D; Baldry, I K; Brown, M J I; Liske, J; Norberg, P; Robotham, A S G; Bamford, S; Bland-Hawthorn, J; Drinkwater, M J; Loveday, J; Meyer, M; Peacock, J A; Tuffs, R; Agius, N; Alpaslan, M; Andrae, E; Cameron, E; Cole, S; Ching, J H Y; Christodoulou, L; Conselice, C; Croom, S; Cross, N J G; De Propris, R; Delhaize, J; Dunne, L; Eales, S; Ellis, S; Frenk, C S; Graham, A; Grootes, M W; Haussler, B; Heymans, C; Hill, D; Hoyle, B; Hudson, M; Jarvis, M; Johansson, J; Jones, D H; van Kampen, E; Kelvin, L; Kuijken, K; Lopez-Sanchez, A; Maddox, S; Madore, B; Maraston, C; McNaught-Roberts, T; Nichol, R C; Oliver, S; Parkinson, H; Penny, S; Phillipps, S; Pimbblet, K A; Ponman, T; Popescu, C C; Prescott, M; Proctor, R; Sadler, E M; Sansom, A E; Seibert, M; Staveley-Smith, L; Sutherland, W; Taylor, E; Van Waerbeke, L; Vazquez-Mata, J A; Warren, S; Wijesinghe, D B; Wild, V; Wilkins, S

2013-01-01

28

Spectroscopic chemical analysis methods and apparatus  

NASA Technical Reports Server (NTRS)

Spectroscopic chemical analysis methods and apparatus are disclosed which employ deep ultraviolet (e.g. in the 200 nm to 300 nm spectral range) electron beam pumped wide bandgap semiconductor lasers, incoherent wide bandgap semiconductor light emitting devices, and hollow cathode metal ion lasers to perform non-contact, non-invasive detection of unknown chemical analytes. These deep ultraviolet sources enable dramatic size, weight and power consumption reductions of chemical analysis instruments. Chemical analysis instruments employed in some embodiments include capillary and gel plane electrophoresis, capillary electrochromatography, high performance liquid chromatography, flow cytometry, flow cells for liquids and aerosols, and surface detection instruments. In some embodiments, Raman spectroscopic detection methods and apparatus use ultra-narrow-band angle tuning filters, acousto-optic tuning filters, and temperature tuned filters to enable ultra-miniature analyzers for chemical identification. In some embodiments Raman analysis is conducted along with photoluminescence spectroscopy (i.e. fluorescence and/or phosphorescence spectroscopy) to provide high levels of sensitivity and specificity in the same instrument.

Hug, William F. (Inventor); Reid, Ray D. (Inventor); Bhartia, Rohit (Inventor)

2013-01-01

29

Binding of the iminium and alkanolamine forms of sanguinarine to lysozyme: spectroscopic analysis, thermodynamics, and molecular modeling studies.  

PubMed

Sanguinarine (SGR) exists in charged iminium (SGRI) and neutral alkanolamine (SGRA) forms. The binding of these two forms to the protein lysozyme (Lyz) was investigated by fluorescence, UV-vis absorbance and circular dichroism spectroscopy, and in silico molecular docking approaches. Binding thermodynamics were studied by microcalorimetry. Both forms of sanguinarine quenched the intrinsic fluorescence of Lyz, but the quenching efficiencies varied on the basis of binding that was derived after correction for an inner-filter effect. The equilibrium binding constants at 25 ± 1.0 °C for the iminium and alkanolamine forms were 1.17 × 10(5) and 3.32 × 10(5) M(-1), respectively, with approximately one binding site for both forms of the protein. Conformational changes of the protein in the presence of SGR were confirmed by absorbance, circular dichroism, three-dimensional fluorescence, and synchronous fluorescence spectroscopy. Microcalorimetry data revealed that SGRI binding is endothermic and predominantly involves electrostatic and hydrophobic interactions, whereas SGRA binding is exothermic and dominated by hydrogen-bonding interactions. The molecular distances (r) of 3.27 and 3.04 nm between the donor (Lyz) and the SGRI and SGRA acceptors, respectively, were calculated according to Förster's theory. These data suggested that both forms were bound near the Trp-62/63 residues of Lyz. Stronger binding of SGRA than SGRI was apparent from the results of both structural and thermodynamic experiments. Molecular docking studies revealed that the putative binding site for the SGR analogues resides at the catalytic site. The docking results are in accordance with the spectroscopic and thermodynamic data, further validating the stronger binding of SGRA over SGRI to Lyz. The binding site is situated near a deep crevice on the protein surface and is close to several crucial amino acid residues, including Asp-52, Glu-35, Trp-62, and Trp-63. This study advances our knowledge of the structural nature and thermodynamic aspects of binding between the putative anticancer alkaloid sanguinarine and lysozyme. PMID:25354369

Jash, Chandrima; Payghan, Pavan V; Ghoshal, Nanda; Suresh Kumar, Gopinatha

2014-11-20

30

Quadrupole resonance spectroscopic study of narcotic materials  

NASA Astrophysics Data System (ADS)

Bulk narcotic detection systems based upon Quadrupole Resonance Analysis (QRA) technology have a major advantage over imaging technologies, in that QRA is chemical-specific and consequently has a lower rate of false alarms. QRA is a magnetic resonance technology which occurs as a result of the inherent molecular properties of the atomic nuclei in crystalline and amorphous solids. The QRA response is characterized by 1) the precessional frequency of the nucleus, and 2) the nature of the electric field gradient experienced by the nucleus,due to its molecular environment. Another important detection parameter is linewidth, resonant quality. All of these parameters depend on sample purity and manufacturing process. Quantum Magnetics recently carried out a study on the QRA signatures of various narcotic materials with the support of the US Army, US Customs, and the Office of National Drug Control Policy. The aim of the study was to fully characterize the variation in QRA spectroscopic parameters of different samples of cocaine base and cocaine hydrochloride. The results from this study ar discussed here.

Rayner, Timothy J.; West, Rebecca; Garroway, Allen N.; Lyndquist, R.; Yesinowski, James P.

1997-02-01

31

Synthesis, spectroscopic studies and thermal analysis of charge-transfer complex of 2,2?-bipyridine with 4-hydroxybenzoic acid in different polar solvents  

NASA Astrophysics Data System (ADS)

The charge-transfer (CT) complex formed between 2,2?-bipyridine with 4-hydroxybenzoic acid has been studied in methanol and acetone at room temperature. The charge-transfer complex was characterized on the basis of FT-IR, 1H NMR, XRD studies of the solid CT complex, UV-Visible spectroscopy, thermogravimetric analysis (TGA-DTA) and conductivity and the results were discussed. The particle size and the energy of the charge-transfer complex were also determined. The data obtained from the spectroscopic studies indicate the formation of 1:1 charge-transfer complex, associated with a proton migration from the acceptor to the donor followed by intermolecular hydrogen bonding. The conductivity was found to increase with increase in the concentration of the donor.

Rzokee, Abdulsatar Abduljabbar; Ahmad, Afaq

2014-11-01

32

FT-IR, FT-Raman, dispersive Raman, NMR spectroscopic studies and NBO analysis of 2-Bromo-1H-Benzimidazol by density functional method  

NASA Astrophysics Data System (ADS)

In this study, geometrical optimization, FT-IR (4000-400 cm-1), FT-Raman (4000-40 cm-1), dispersive Raman (4000-40 cm-1) spectroscopic analysis, electronic structure and 1H and 13C nuclear magnetic resonance (NMR) studies of 2-Bromo-1H-Benzimidazol (abbreviated as 2Br1HB) were undertaken by utilizing DFT/B3LYP with 6-311+G(d,p) basis set. The results of the calculations were applied to simulate spectra of the title compound, which show good agreement with observed spectra. Complete vibrational assignments, analysis and correlations of the fundamental modes for 2Br1HB compound were carried out. Stability of the molecule arising from hyperconjugative interactions, charge delocalization was analyzed using natural bond orbital (NBO) analysis. The molecule orbital contributions were studied by using the total density of states (TDOS), partial density of states (PDOS), and overlap population density of states (OPDOS). The electronic properties like HOMO-LUMO energies and molecular electrostatic potential (MEP) analysis were reported. The calculated HOMO and LUMO energies shows that charge transfer interactions take place within the molecule. Mulliken population analysis on atomic charges was also calculated. Good correlation between the experimental 1H and 13C NMR chemical shifts in DMSO solution and calculated gauge-including atomic orbital (GIAO) shielding tensors were found.

Sas, E. B.; Kurt, M.; Karabacak, M.; Poiyamozhi, A.; Sundaraganesan, N.

2015-02-01

33

Spectroscopic Chemical Analysis Methods and Apparatus  

NASA Technical Reports Server (NTRS)

This invention relates to non-contact spectroscopic methods and apparatus for performing chemical analysis and the ideal wavelengths and sources needed for this analysis. It employs deep ultraviolet (200- to 300-nm spectral range) electron-beam-pumped wide bandgap semiconductor lasers, incoherent wide bandgap semiconductor lightemitting devices, and hollow cathode metal ion lasers. Three achieved goals for this innovation are to reduce the size (under 20 L), reduce the weight [under 100 lb (.45 kg)], and reduce the power consumption (under 100 W). This method can be used in microscope or macroscope to provide measurement of Raman and/or native fluorescence emission spectra either by point-by-point measurement, or by global imaging of emissions within specific ultraviolet spectral bands. In other embodiments, the method can be used in analytical instruments such as capillary electrophoresis, capillary electro-chromatography, high-performance liquid chromatography, flow cytometry, and related instruments for detection and identification of unknown analytes using a combination of native fluorescence and/or Raman spectroscopic methods. This design provides an electron-beampumped semiconductor radiation-producing method, or source, that can emit at a wavelength (or wavelengths) below 300 nm, e.g. in the deep ultraviolet between about 200 and 300 nm, and more preferably less than 260 nm. In some variations, the method is to produce incoherent radiation, while in other implementations it produces laser radiation. In some variations, this object is achieved by using an AlGaN emission medium, while in other implementations a diamond emission medium may be used. This instrument irradiates a sample with deep UV radiation, and then uses an improved filter for separating wavelengths to be detected. This provides a multi-stage analysis of the sample. To avoid the difficulties related to producing deep UV semiconductor sources, a pumping approach has been developed that uses ballistic electron beam injection directly into the active region of a wide bandgap semiconductor material.

Hug, William F.; Reid, Ray D.

2012-01-01

34

Nuclear spectroscopic studies. Progress report  

SciTech Connect

The Nuclear Physics group at UTK is involved in heavy-ion physics including both nuclear structure and reaction mechanisms. During the last year experimental work has been in 3 broad areas: structure of nuclei at high angular momentum, structure of nuclei far from stability, and ultra-relativistic heavy-ion physics. Results in these areas are described in this document under: properties of high-spin states, study of low-energy levels of nuclei far from stability, and high-energy heavy-ion physics (PHENIX, etc.). Another important component of the work is theoretical interpretation of experimental results (Joint Institute for Heavy Ion Research).

Bingham, C.R.; Guidry, M.W.; Riedinger, L.L.; Sorensen, S.P.

1994-02-18

35

Spectroscopic studies of hydrogen collisions  

SciTech Connect

Low energy collisions involving neutral excited states of hydrogen are being studied with vacuum ultraviolet spectroscopy. Atomic hydrogen is generated by focusing an energetic pulse of ArF, KrF, or YAG laser light into a cell of molecular hydrogen, where a plasma is created near the focal point. The H{sub 2} molecules in and near this region are dissociated, and the cooling atomic hydrogen gas is examined with laser and dispersive optical spectroscopy. In related experiments, we are also investigating neutral H + O and H + metal {minus} atom collisions in these laser-generated plasmas.

Kielkopf, J.

1991-12-10

36

Spectroscopic study of solar twins and analogues  

E-print Network

Context. Many large stellar surveys have been and are still being carried out, providing huge amounts of data, for which stellar physical parameters will be derived. Solar twins and analogues provide a means to test the calibration of these stellar catalogues because the Sun is the best-studied star and provides precise fundamental parameters. Solar twins should be centred on the solar values. Aims. This spectroscopic study of solar analogues selected from the Geneva-Copenhagen Survey (GCS) at a resolution of 48,000 provides effective temperatures and metallicities for these stars. We test whether our spectroscopic parameters, as well as the previous photometric calibrations, are properly centred on the Sun. In addition, we search for more solar twins in our sample. Methods. The methods used in this work are based on literature methods for solar twin searches and on methods we developed in previous work to distinguish the metallicity-temperature degeneracies in the differential comparison of spectra of solar ...

Datson, Juliet; Portinari, Laura

2014-01-01

37

Nuclear spectroscopic studies. Progress report  

SciTech Connect

The Nuclear Physics group at the University of Tennessee, Knoxville is involved in several aspects of heavy-ion physics including both nuclear structure and reaction mechanisms. While our main emphasis is on experimental problems involving heavy-ion accelerators, we have maintained a strong collaboration with several theorists in order to best pursue the physics of our measurements. During the last year we have led several experiments at the Holifield Heavy Ion Research Facility and participated in others at Argonne National Laboratory. Also, we continue to be very active in the collaboration to study ultra-relativistic heavy ion physics utilizing the SPS accelerator at CERN in Geneva, Switzerland and in a RHIC detector R&D project. Our experimental work is in four broad areas: (1) the structure of nuclei at high angular momentum, (2) heavy-ion induced transfer reactions, (3) the structure of nuclei far from stability, and (4) ultra-relativistic heavy-ion physics. The results of studies in these particular areas will be described in this document in sections IIA, IIB, IIC, and IID, respectively. Areas (1), (3), and (4) concentrate on the structure of nuclear matter in extreme conditions of rotational motion, imbalance of neutrons and protons, or very high temperature and density. Area (2) pursues the transfer of nucleons to states with high angular momentum, both to learn about their structure and to understand the transfer of particles, energy, and angular momentum in collisions between heavy ions. An important component of our program is the strong emphasis on the theoretical aspects of nuclear structure and reactions.

Bingham, C.R.; Guidry, M.W.; Riedinger, L.L.; Sorensen, S.P.

1993-02-08

38

Protein-flavonol interaction: fluorescence spectroscopic study.  

PubMed

Recent studies have shown that various synthetic as well as therapeutically active naturally occurring flavonols possess novel luminescence properties that can potentially serve as highly sensitive monitors of their microenvironments in biologically relevant systems. We report a study on the interactions of bovine serum albumin (BSA) with the model flavonol 3-hydroxyflavone (3HF), using the excited-state proton-transfer (ESPT) luminescence of 3HF as a probe. Upon addition of BSA to the flavonoid solutions, we observe remarkable changes in the absorption, ESPT fluorescence emission and excitation profiles as well as anisotropy (r) values. Complexation of 3HF with protein results in a pronounced shift (20 nm) of the ESPT emission maximum of the probe (from lambda(max)(em) = 513 nm to lambda(max)(em) = 533 nm) accompanied by a significant increase in fluorescence intensity. The spectral data also suggest that, in addition to ESPT, the protein environment induces proton abstraction from 3HF leading to formation of anionic species in the ground state. Fairly high values of anisotropy are observed in the presence of BSA for the tautomer (r = 0.25) as well as anion (r = 0.35) species of 3HF, implying that both the species are located in motion-restricted environments of BSA molecules. Analysis of relevant spectroscopic data leads to the conclusions that two binding sites are involved in BSA-3HF interaction, and the interaction is slightly positively cooperative in nature with a similar binding constant of 1.1 - 1.3 x 10(5) M(-1) for both these sites. Proteins 2001;43:75-81. PMID:11276077

Guharay, J; Sengupta, B; Sengupta, P K

2001-05-01

39

Spectroscopic analysis and charge transfer interaction studies of 4-benzyloxy-2-nitroaniline insecticide: A density functional theoretical approach  

NASA Astrophysics Data System (ADS)

A widespread exploration on the intra-molecular charge transfer interaction through an efficient ?-conjugated path from a strong electron-donor group (amino) to a strong electron-acceptor group (nitro) has been carried out using FTIR, FT-Raman, UV-Vis, fluorescence and NMR spectra on insecticide compound 4-benzyloxy-2-nitroaniline. Density functional theory method is used to determine optimized molecular geometry, harmonic vibrational wavenumbers and intensities using 6-311G(d,p) basis set by means of Gaussian 09W program suit. A comprehensive investigation on the sp2 to sp3 hybridization and non-planarity property has been performed. Natural bond orbital analysis is used to study the existence of C-H⋯O, N-H⋯O and C-H⋯? proper and improper hydrogen bonds. The HOMO and LUMO analysis reveals the possibility of charge transfer within the molecule. A complete assignment of the experimental absorption peaks in the ultraviolet region has also been performed. Isotropic chemical shifts of 13C, 1H, 15N and 18O NMR and nuclear spin-spin coupling constants have been computed using the gauge-invariant atomic orbital method. The biological activity of substituent amino and nitro groups are evident from the hydrogen bonds through which the target amino acids are linked to the drug as evidenced from molecular docking.

Arul Dhas, D.; Hubert Joe, I.; Roy, S. D. D.; Balachandran, S.

2015-01-01

40

Spectroscopic analysis of keratin endogenous signal for skin multiphoton microscopy.  

PubMed

We recorded one-photon excited fluorescence (1PEF) and two-photon excited fluorescence (2PEF) spectra of purified keratin from human epidermis, and determined the action cross section of this endogenous chromophore. We used this spectroscopic analysis to analyse multiphoton images of skin biopsies and assign the intrinsic fluorescence signals in the epidermis. We observed a good agreement between in situ and in vitro 2PEF spectra of keratin. This study provides a comprehensive characterization of the 2PEF signal of the keratins from the epidermis, and will be of practical interest for multiphoton imaging of the skin. PMID:19498639

Pena, A; Strupler, M; Boulesteix, T; Schanne-Klein, M

2005-08-01

41

Spectroscopic analysis of keratin endogenous signal for skin multiphoton microscopy  

NASA Astrophysics Data System (ADS)

We recorded one-photon excited fluorescence (1PEF) and two-photon excited fluorescence (2PEF) spectra of purified keratin from human epidermis, and determined the action cross section of this endogenous chromophore. We used this spectroscopic analysis to analyse multiphoton images of skin biopsies and assign the intrinsic fluorescence signals in the epidermis. We observed a good agreement between in situ and in vitro 2PEF spectra of keratin. This study provides a comprehensive characterization of the 2PEF signal of the keratins from the epidermis, and will be of practical interest for multiphoton imaging of the skin.

Pena, A.-M.; Strupler, M.; Boulesteix, T.; Schanne-Klein, M.-C.

2005-08-01

42

DFT computations and spectroscopic analysis of p-bromoacetanilide  

NASA Astrophysics Data System (ADS)

This work presents the characterization of p-bromoacetanilide (PBA) by quantum chemical calculations and spectral techniques. The spectroscopic properties were investigated by FT-IR, FT-Raman and UV-Vis techniques. The structural and spectroscopic data of the molecule were obtained from B3LYP/6-311++ G(d,p) and MPW1PW91/6-311++G(d,p) basis set calculations. The theoretical wavenumbers were scaled and compared with experimental FT-IR and FT-Raman spectra. The complete assignments were performed on the basis of the normal co-ordinate analysis (NCA), experimental results and potential energy distribution (PED) of the vibrational modes, calculated with scaled quantum mechanics (SQM) method, interpreted in terms of fundamental modes. The stability of molecule has been analyzed by NBO/NLMO analysis. The molecular orbital contributions were studied by using the density of states. The electronic properties like UV-Vis spectral analysis and HOMO-LUMO energies were reported. The calculated HOMO and LUMO energies shows that charge transfer interactions taking place within the molecule. Mulliken population analysis on atomic charges, Statistical thermodynamic properties at various temperatures of the PBA is also calculated.

Gnanasambandan, T.; Gunasekaran, S.; Seshadri, S.

2014-03-01

43

DFT computations and spectroscopic analysis of p-bromoacetanilide.  

PubMed

This work presents the characterization of p-bromoacetanilide (PBA) by quantum chemical calculations and spectral techniques. The spectroscopic properties were investigated by FT-IR, FT-Raman and UV-Vis techniques. The structural and spectroscopic data of the molecule were obtained from B3LYP/6-311++ G(d,p) and MPW1PW91/6-311++G(d,p) basis set calculations. The theoretical wavenumbers were scaled and compared with experimental FT-IR and FT-Raman spectra. The complete assignments were performed on the basis of the normal co-ordinate analysis (NCA), experimental results and potential energy distribution (PED) of the vibrational modes, calculated with scaled quantum mechanics (SQM) method, interpreted in terms of fundamental modes. The stability of molecule has been analyzed by NBO/NLMO analysis. The molecular orbital contributions were studied by using the density of states. The electronic properties like UV-Vis spectral analysis and HOMO-LUMO energies were reported. The calculated HOMO and LUMO energies shows that charge transfer interactions taking place within the molecule. Mulliken population analysis on atomic charges, Statistical thermodynamic properties at various temperatures of the PBA is also calculated. PMID:24334018

Gnanasambandan, T; Gunasekaran, S; Seshadri, S

2014-03-25

44

Spectroscopic Analysis of Algol during Eclipse Cycle  

NASA Astrophysics Data System (ADS)

Algol, within the Perseus constellation, is referred to as the Winking Demon Star due to its varying apparent magnitude and its representation of the Gorgon Medusa. Every 68.75 hours its light dims suddenly, and brightens again over a ten-hour period. Further observation shows a small dip in light output halfway in between the large dips, indicating that Algol is an eclipsing binary star system. Detailed inspection of the spectrum indicates that Algol is also a spectroscopic binary. Algol consists of a 3 solar diameter B8V star and a 3.5 solar diameter K0IV in very close orbit around each other. This project investigated the spectral characteristics of Algol A and B during the primary eclipse cycle. Low-resolution spectroscopy of the eclipse cycle was imaged over several nights in order to investigate any changes in the emission line profile of the star system. This work lays the foundation for future studies in low-resolution spectroscopy of the Algol and Algol-type systems.

Boyd, Jonathan; Darling, Kodiak; Sparks, Elise; West, Lajeana; Walker, Douglas

2012-05-01

45

Spectroscopic study of solar twins and analogues  

NASA Astrophysics Data System (ADS)

Context. Many large stellar surveys have been and are still being carried out, providing huge amounts of data, for which stellar physical parameters will be derived. Solar twins and analogues provide a means to test the calibration of these stellar catalogues because the Sun is the best-studied star and provides precise fundamental parameters. Solar twins should be centred on the solar values. Aims: This spectroscopic study of solar analogues selected from the Geneva-Copenhagen Survey (GCS) at a resolution of 48 000 provides effective temperatures and metallicities for these stars. We test whether our spectroscopic parameters, as well as the previous photometric calibrations, are properly centred on the Sun. In addition, we search for more solar twins in our sample. Methods: The methods used in this work are based on literature methods for solar twin searches and on methods we developed in previous work to distinguish the metallicity-temperature degeneracies in the differential comparison of spectra of solar analogues versus a reference solar reflection spectrum. Results: We derive spectroscopic parameters for 148 solar analogues (about 70 are new entries to the literature) and verify with a-posteriori differential tests that our values are well-centred on the solar values. We use our dataset to assess the two alternative calibrations of the GCS parameters; our methods favour the latest revision. We show that the choice of spectral line list or the choice of asteroid or time of observation does not affect the results. We also identify seven solar twins in our sample, three of which are published here for the first time. Conclusions: Our methods provide an independent means to differentially test the calibration of stellar catalogues around the values of a well-known benchmark star, which makes our work interesting for calibration tests of upcoming Galactic surveys. Based on observations made with ESO Telescopes at the La Silla Observatory under programme ID 077.D-0525 and 090.D-0133.Table 1 is also available at the CDS via anonymous ftp to http://cdsarc.u-strasbg.fr (ftp://130.79.128.5) or via http://cdsarc.u-strasbg.fr/viz-bin/qcat?J/A+A/574/A124Full Table 5 is only available at the CDS via anonymous ftp to http://cdsarc.u-strasbg.fr (ftp://130.79.128.5) or via http://cdsarc.u-strasbg.fr/viz-bin/qcat?J/A+A/574/A124

Datson, Juliet; Flynn, Chris; Portinari, Laura

2015-02-01

46

Conformational analysis, vibrational and NMR spectroscopic study of the methanesulfonamide-N,N'-1,2-ethanediylbis  

NASA Astrophysics Data System (ADS)

A conformational analysis of the methanesulfonamide-N,N'-1,2-ethanediylbis (msen) was performed by using vibrational and NMR spectroscopies as well as theoretical computations. The possible stable conformers of msen on its potential energy surface were investigated by semi-empirical PM5 method and appropriate structures were defined with B3LYP hybrid density functional theory (DFT) method along with the basis sets of different size and type. Six different rotational isomers were found as the result of DFT calculation. The two isomer, called trans-trans-gauche+-eclipsed, synperiplanar (ttg+-e,bis) and trans-gauche+-gauche--staggered, antiplanar (tg+g--s,anti), were considered in the vibrational spectral analysis. The infrared (4000-30 cm-1) and Raman (4000-60 cm-1) spectra of msen were measured in solid state. For a complete assignment of the vibrational spectra, DFT calculations at B3LYP/6311-G(d,p) theory level combined with scaled quantum mechanics force field (SQMFF) methodology was performed. Furthermore, 13C and 1H NMR analyses were performed for six conformers at B3LYP/6-311++G(d,p) level of theory and compared with the experimental findings. Results from experimental and theoretical data showed the ttg+-e,bis to be the most stable form of a msen molecule.

Alyar, Hamit; Ünal, Arslan; Özbek, Neslihan; Alyar, Saliha; Karacan, Nurcan

2012-06-01

47

Molecular structure and spectroscopic analysis of homovanillic acid and its sodium salt--NMR, FT-IR and DFT studies.  

PubMed

The estimation of the electronic charge distribution in metal complex or salt allows to predict what kind of deformation of the electronic system of ligand would undergo during complexation. It also permits to make more precise interpretation of mechanism by which metals affect the biochemical properties of ligands. Theinfluence ofsodium cation on the electronic system of homovanillic acid was studied in this paper. Optimized geometrical structures of studied compounds were calculated by B3LYP/6-311++G(**) method. Mulliken, MK and ChelpG atomic charges were analyzed. The theoretical NMR and IR spectra were obtained. (1)H and (13)C NMR as well as FT-IR and FT-Raman spectra of studied compounds were also recorded and analyzed. The calculated parameters are compared with experimental characteristics of these molecules. PMID:24161870

Samsonowicz, M; Kowczyk-Sadowy, M; Regulska, E; Lewandowski, W

2014-01-24

48

The Origin, Composition and History of Comets from Spectroscopic Studies  

NASA Technical Reports Server (NTRS)

A wealth of information essential to understanding the composition and physical structure of cometary ice and hence gain deep insight into the comet's origin and history, can be gleaned by carrying out a full range of spectroscopic studies on the returned sample. These studies ought to be among the first performed as they are generally non-destructive and will provide a broad data bank which will be crucial in planning subsequent analysis. Examples of the spectroscopic techniques along with relative sensitivities and transitions probed, are discussed. Different kind of "spectroscopy" is summarized, with emphasis placed on the kind of information each provides. Infrared spectroscopy should be the premier method of analysis as the mid-IR absorption spectrum of a substance contains more global information about the identity and structure of that material than any other property. In fact, the greatest strides in our understanding of the composition of interstellar ices (thought by many to be the primordial material from which comets have formed) have been taken during the past ten years or so because this was when high quality infrared spectra of the interstellar medium (ISM) first became available. The interpretation of the infrared spectra of mixtures, such as expected in comets, is often (not always) ambiguous. Consequently, a full range of other non-destructive, complementary spectroscopic measurements are required to fully characterize the material, to probe for substances for which the IR is not well suited and to lay the groundwork for future analysis. Given the likelihood that the icy component (including some of the organic and mineral phases) of the returned sample will be exceedingly complex, these techniques must be intensely developed over the next decade and then made ready to apply flawlessly to what will certainly be one of the most precious, and most challenging, samples ever analyzed.

Allamandola, L. J.

1997-01-01

49

Fundamental spectroscopic studies of carbenes and hydrocarbon radicals  

SciTech Connect

Highly reactive carbenes and carbon-chain radicals are studied at millimeter wavelengths by observing their rotational spectra. The purpose is to provide definitive spectroscopic identification, accurate spectroscopic constants in the lowest vibrational states, and reliable structures of the key intermediates in reactions leading to aromatic hydrocarbons and soot particles in combustion.

Gottlieb, C.A.; Thaddeus, P. [Harvard Univ., Cambridge, MA (United States)

1993-12-01

50

Spectroscopic studies in open quantum systems  

E-print Network

The spectroscopic properties of an open quantum system are determined by the eigenvalues and eigenfunctions of an effective Hamiltonian H consisting of the Hamiltonian H_0 of the corresponding closed system and a non-Hermitian correction term W arising from the interaction via the continuum of decay channels. The eigenvalues E_R of H are complex. They are the poles of the S-matrix and provide both the energies and widths of the states. We illustrate the interplay between Re(H) and Im(H) by means of the different interference phenomena between two neighboured resonance states. Level repulsion along the real axis appears if the interaction is caused mainly by Re(H) while a bifurcation of the widths appears if the interaction occurs mainly due to Im(H). We then calculate the poles of the S-matrix and the corresponding wavefunctions for a rectangular microwave resonator with a scatter as a function of the area of the resonator as well as of the degree of opening to a guide. The calculations are performed by using the method of exterior complex scaling. Re(W) and Im(W) cause changes in the structure of the wavefunctions which are permanent, as a rule. At full opening to the lead, short-lived collective states are formed together with long-lived trapped states. The wavefunctions of the short-lived states at full opening to the lead are very different from those at small opening. The resonance picture obtained from the microwave resonator shows all the characteristic features known from the study of many-body systems in spite of the absence of two-body forces. The poles of the S-matrix determine the conductance of the resonator. Effects arising from the interplay between resonance trapping and level repulsion along the real axis are not involved in the statistical theory.

I. Rotter; E. Persson; K. Pichugin; P. Seba

2000-02-14

51

Indentation device for in situ Raman spectroscopic and optical studies.  

PubMed

Instrumented indentation is a widely used technique to study the mechanical behavior of materials at small length scales. Mechanical tests of bulk materials, microscopic, and spectroscopic studies may be conducted to complement indentation and enable the determination of the kinetics and physics involved in the mechanical deformation of materials at the crystallographic and molecular level, e.g., strain build-up in crystal lattices, phase transformations, and changes in crystallinity or orientation. However, many of these phenomena occurring during indentation can only be observed in their entirety and analyzed in depth under in situ conditions. This paper describes the design, calibration, and operation of an indentation device that is coupled with a Raman microscope to conduct in situ spectroscopic and optical analysis of mechanically deformed regions of Raman-active, transparent bulk material, thin films or fibers under contact loading. The capabilities of the presented device are demonstrated by in situ studies of the indentation-induced phase transformations of Si thin films and modifications of molecular conformations in high density polyethylene films. PMID:23278025

Gerbig, Y B; Michaels, C A; Forster, A M; Hettenhouser, J W; Byrd, W E; Morris, D J; Cook, R F

2012-12-01

52

Spectroscopic analysis of cinnamic acid using quantum chemical calculations  

NASA Astrophysics Data System (ADS)

In this present study, FT-IR, FT-Raman, 13C NMR and 1H NMR spectra for cinnamic acid have been recorded for the vibrational and spectroscopic analysis. The observed fundamental frequencies (IR and Raman) were assigned according to their distinctiveness region. The computed frequencies and optimized parameters have been calculated by using HF and DFT (B3LYP) methods and the corresponding results are tabulated. On the basis of the comparison between computed and experimental results assignments of the fundamental vibrational modes are examined. A study on the electronic and optical properties; absorption wavelengths, excitation energy, dipole moment and frontier molecular orbital energies, were performed by HF and DFT methods. The alternation of the vibration pattern of the pedestal molecule related to the substitutions was analyzed. The 13C and 1H NMR spectra have been recorded and the chemical shifts have been calculated using the gauge independent atomic orbital (GIAO) method. The Mulliken charges, UV spectral analysis and HOMO-LUMO analysis of have been calculated and reported. The molecular electrostatic potential (MEP) was constructed.

Vinod, K. S.; Periandy, S.; Govindarajan, M.

2015-02-01

53

Spectroscopic analysis of cinnamic acid using quantum chemical calculations.  

PubMed

In this present study, FT-IR, FT-Raman, (13)C NMR and (1)H NMR spectra for cinnamic acid have been recorded for the vibrational and spectroscopic analysis. The observed fundamental frequencies (IR and Raman) were assigned according to their distinctiveness region. The computed frequencies and optimized parameters have been calculated by using HF and DFT (B3LYP) methods and the corresponding results are tabulated. On the basis of the comparison between computed and experimental results assignments of the fundamental vibrational modes are examined. A study on the electronic and optical properties; absorption wavelengths, excitation energy, dipole moment and frontier molecular orbital energies, were performed by HF and DFT methods. The alternation of the vibration pattern of the pedestal molecule related to the substitutions was analyzed. The (13)C and (1)H NMR spectra have been recorded and the chemical shifts have been calculated using the gauge independent atomic orbital (GIAO) method. The Mulliken charges, UV spectral analysis and HOMO-LUMO analysis of have been calculated and reported. The molecular electrostatic potential (MEP) was constructed. PMID:25315873

Vinod, K S; Periandy, S; Govindarajan, M

2015-02-01

54

Analysis of Urinary Calculi Using Infrared Spectroscopic Imaging  

NASA Astrophysics Data System (ADS)

Kidney stone disease is a cosmopolitan disease, occurring in both industrialized and developing countries and mainly affecting adults aged 2060 years. The formation of kidney stones is a process that includes many factors. Its primary and contributing pathogenic factors are genetic, nutritional and environmental, but also include personal habits. Information about the chemical structure of kidney stones is of great importance to the treatment of the kidney diseases. The usefulness of such information was first recognized in early 1950s. Analysis of urinary stones by various chemical methods, polarization microscopy, x-ray diffraction, porosity determination, solid phase NMR, and thermo analytical procedures have been widely used. Unfortunately, no one method is sufficient to provide all the clinically useful information about the structure and composition of the stones. Infrared spectroscopy can be considered a relatively new method of kidney stone analysis. It allows to identify any organic or inorganic molecules the constituents of kidney stones. So far this method had never been used to collect information about kidney stone component patterns in Lithuania. Since no epidemiological studies have been performed in this field, the medical treatment of kidney stone disease is empirical and often ineffective in hospitals around the country. The aim of this paper is to present some results of analysis of kidney stones extracted from local patients using FTIR spectroscopical microscopy.

Sablinskas, Valdas; Lesciute, Daiva; Hendrixson, Vaiva

2009-06-01

55

ALS 2883: Analysis of spectroscopic features  

NASA Astrophysics Data System (ADS)

ALS 2883 (RA 13^{h} 02^{m} 47^{s}, DEC -63^{o} 50' 08'', M_{v} 10.1) is the first known radio pulsar with an emission B-type companion system, discovered in 1992. The Be companion of ALS 2883 has all line profiles in the visible range in emission. This emission is a common hallmark among many Be stars, and this effect is thought to be due to the presence of a circumstellar environment. Also, the star is orbiting a X-ray source as has been detected by the XMM-Newton Science Operation Center. In this study, we present the observations of ALS 2883 made at the OPD/LNA 1.60 m telescope with the Coudé spectrograph in the range 4000 to 5000 Å and S/N simeq 200, performed in April 2011. First-order estimations of T_{eff} and log g parameters have been performed through Johnson's UBV and JHK photometric calibrations. Projected rotation velocity V sin i has been estimated through the mean of the first zeroes of the Fourier transforms of neutral helium rotation profiles adopting linear, quadratic and square-root limb-darkening laws. The physical conditions of the circumstellar envelope were estimated through the solution of the radiative transport equation assuming local thermodynamic equilibrium within a disk-shaped circumstellar environment with a Keplerian velocity field. The radiative transport equation is solved assuming the Roche model as a boundary condition in the circumstellar environment. Iterating the computations with a downhill-simplex algorithm, this analysis leads to a best solution for an envelope with T simeq 9500 K, gas density ? simeq 2 × 10^{-15} g.cm^{-3}, internal radius r_{i} simeq 8 R_{odot} and external radius r_e simeq 30 R_{odot}, rotating with V_{rot} simeq 140 km.s^{-1} and expanding with V_{exp} simeq 90 km.s^{-1}.

Silva, A. R.; Levenhagen, R. S.; Künzel, R.; Leister, N. V.

2014-10-01

56

Optical trapping and binding in air: Imaging and spectroscopic analysis  

SciTech Connect

We report on an experimental study of direct and spectroscopic imaging of optically trapped Mie droplets in air. The scattering of the trapping beams gives glare points at the droplets' azimuths. Spectroscopic measurements involving polarized light are performed to precisely determine both the droplet sizes and refraction index using Mie scattering theory. Experimental pictures are compared to rigorous numerical simulations. We also include some results on imaging of whispering gallery resonances and conclude with a brief discussion on the possibility of efficiently exciting whispering gallery resonances via radiative coupling.

Guillon, Marc [Laboratoire d'Interferometrie Stellaire et Exoplanetaire, Observatoire de Haute Provence, 04870 Saint Michel l'Observatoire (France); Stout, Brian [Case 161, Institut Fresnel, Faculte des Sciences et Techniques de St. Jerome, 13397 Marseille cedex 20 (France)

2008-02-15

57

Raman spectroscopic studies of diamond in Intralipid.  

PubMed

Raman spectroscopic measurements were performed to determine the presence of a diamond located within an Intralipid scattering medium. The Raman signature of the diamond was recorded for varying thicknesses and concentrations of the Intralipid by use of a 514-nm argon-ion laser and a cw 785-nm Ti:sapphire laser. Results show how Raman spectroscopy can be used as a diagnostic tool for identifying objects embedded within scattering media. In particular, future applications could include tissue diagnostics performed in vivo. PMID:19859470

Thompson, C A; Reynolds, J S; Webb, K J; Laplant, F P; Ben-Amotz, D

1995-05-15

58

Spectroscopic Studies of Diatomic Indium Halides  

NASA Astrophysics Data System (ADS)

A critical review of the available spectroscopic information about diatomic indium halides has been performed. The literature was surveyed till early 2002 and the data on the molecular constants for the ground state, as well as excited states of these molecules has been presented. A brief discussion on the dissociation energies, ionization potentials, and the nature of the bonding in the ground state is given. The energy level diagram and Rydberg-Klein-Rees potential curves for the different electronic states of these molecules are also presented. Mechanism of laser emission/fluorescence due to atomic indium in the ultraviolet photodissociation of indium monohalides has also been discussed.

Mishra, S. K.; Yadav, Raj K. S.; Singh, V. B.; Rai, S. B.

2004-06-01

59

Raman spectroscopic study of "The Malatesta": A Renaissance painting?  

PubMed

Raman spectroscopic analysis of the pigments on an Italian painting described as a "Full Length Portrait of a Gentleman", known also as the "Malatesta", and attributed to the Renaissance period has established that these are consistent with the historical research provenance undertaken earlier. Evidence is found for the early 19th Century addition of chrome yellow to highlighted yellow ochre areas in comparison with a similar painting executed in 1801 by Sir Thomas Lawrence of John Kemble in the role of Hamlet, Prince of Denmark. The Raman data are novel in that no analytical studies have previously been made on this painting and reinforces the procedure whereby scientific analyses are accompanied by parallel historical research. PMID:25194320

Edwards, Howell G M; Vandenabeele, Peter; Benoy, Timothy J

2015-02-25

60

Raman spectroscopic study of “The Malatesta”: A Renaissance painting?  

NASA Astrophysics Data System (ADS)

Raman spectroscopic analysis of the pigments on an Italian painting described as a 'Full Length Portrait of a Gentleman', known also as the 'Malatesta', and attributed to the Renaissance period has established that these are consistent with the historical research provenance undertaken earlier. Evidence is found for the early 19th Century addition of chrome yellow to highlighted yellow ochre areas in comparison with a similar painting executed in 1801 by Sir Thomas Lawrence of John Kemble in the role of Hamlet, Prince of Denmark. The Raman data are novel in that no analytical studies have previously been made on this painting and reinforces the procedure whereby scientific analyses are accompanied by parallel historical research.

Edwards, Howell G. M.; Vandenabeele, Peter; Benoy, Timothy J.

2015-02-01

61

High resolution spectroscopic study of C2H4: Re-analysis of the ground state and ?4, ?7, ?10, and ?12 vibrational bands  

NASA Astrophysics Data System (ADS)

We report here the results of high accurate, (1-2)×10-4cm-1, ro-vibrational analysis of the ethylene molecule in the region of 640-1535 cm-1. More than 1110, 5060, 4670, and 2900 transitions belonging to the ?4, ?7, ?10, and ?12 bands were assigned in the experimental spectrum with the maximum values of quantum numbers J/Kamax., equal to 36/11, 50/21, 40/17 and 48/17, respectively. Rotational and centrifugal distortion parameters of the ground vibrational state were improved on the basis of assigned transitions and high accurate saturated absorption experimental data known from the literature. The inverse spectroscopic problem was solved for the set of strongly interacting (v4=1)/(v7=1)/(v10=1)/(v12=1) states. The set of 78 parameters obtained from the fit reproduces values of 3644 initial “experimental” ro-vibrational energy levels (more than 13,740 assigned transitions of the ?4, ?7, ?10, and ?12 bands) with the rms=0.00023 cm-1. In this case, the 197 high accurate saturated absorption transitions are reproduced with the rms=18.5 kHz.

Ulenikov, O. N.; Gromova, O. V.; Aslapovskaya, Yu. S.; Horneman, V.-M.

2013-03-01

62

Structural and Spectroscopic Analysis of the Kinase Inhibitor Bosutinib and an Isomer of Bosutinib Binding to  

E-print Network

Structural and Spectroscopic Analysis of the Kinase Inhibitor Bosutinib and an Isomer of Bosutinib'', and report spectroscopic and structural characterizations of both. We show that the fluorescence properties: Levinson NM, Boxer SG (2012) Structural and Spectroscopic Analysis of the Kinase Inhibitor Bosutinib

Boxer, Steven G.

63

Spectroscopic and Electrochemical Analysis of Psychotropic Drugs  

PubMed Central

Psychotropic drugs are an important family of compounds from a medical point of view. Their application in therapy requires methods for the determination in pharmaceutical dosage forms and body fluids. Several methods for their analysis have been reported in the literature. Among the methods, spectrophotometric and electrochemical are very useful for the determination of the drugs. Some of the spectrophotometric methods are based on the formation of the binary and ternary compounds with complexes of metals. The formed compounds are sparingly soluble in water, but quantitatively extracted from aqueous phase into organic solvents and the extracts are intensely colored and stable for a few days. These complexes have been employed in pharmaceutical analysis. The electrochemical procedures are very useful in determination of the psychotropic substances in pharmaceutical preparations. PMID:20177449

Puzanowska-Tarasiewicz, H.; Misiuk, W.; Mielech-?ukasiewicz, K.; Ku?micka, L.

2009-01-01

64

Spectroscopic analysis of keratin endogenous signal for skin multiphoton microscopy  

Microsoft Academic Search

We recorded one-photon excited fluorescence (1PEF) and two-photon excited fluorescence (2PEF) spectra of purified keratin from human epidermis, and determined the action cross section of this endogenous chromophore. We used this spectroscopic analysis to analyse multiphoton images of skin biopsies and assign the intrinsic fluorescence signals in the epidermis. We observed a good agreement between in situ and in vitro

A.-M. Pena; M. Strupler; T. Boulesteix; M.-C. Schanne-Klein

2005-01-01

65

Detailed Spectroscopic and Photometric Analysis of DQ White Dwarfs  

E-print Network

We present an analysis of spectroscopic and photometric data for cool DQ white dwarfs based on improved model atmosphere calculations. In particular, we revise the atmospheric parameters of the trigonometric parallax sample of Bergeron et al.(2001), and discuss the astrophysical implications on the temperature scale and mean mass, as well as the chemical evolution of these stars. We also analyze 40 new DQ stars discovered in the first data release of the Sloan Digital Sky Survey.

P. Dufour; P. Bergeron; G. Fontaine

2005-03-04

66

Quantitative spectroscopic studies of a pulsed plasma microthruster  

NASA Astrophysics Data System (ADS)

The absolute intensity of the emission spectra emitted from a PPT plume was studied from both experimental measurements and theoretical analysis to investigate its interference with an optical sensor/signal. The results were also used to estimate the absolute radiant-energy emitted from the PPT plume to compare with the input energy for the energy-budget analysis. Initially the radiating species in the PPT plume were identified by the spectroscopic measurements. For the identified species, the absolute intensity was obtained in three methods. In the first method, the intensity was experimentally measured with the quantitative spectroscopic apparatus to provide the experimental intensity. In the second method, the intensity was theoretically calculated with the experimental results assuming the observed plasma to be spatially uniform and temporally constant for simplification to provide the spatially and temporally uniform (STU) semi-empirical theoretical intensity. In the third method, the intensity was theoretically calculated independently from the experimental results using the MACH2 magnetohydrodynamic code to provide the spatially and temporally nonuniform (STN) fully theoretical intensity. The STU theoretical intensity has reasonable agreement with the experimental intensity to capture the trend although the STU values are larger by up to four times. This discrepancy was reduced by STN theoretical intensity which predicted well the experimental value. Using the result of the experimental intensity and the STN theoretical intensity, the radiant energy was estimated. The experimental and the theoretical radiant energies increase with the input energy in an approximately linear fashion. The result indicates that the radiative loss due to the spontaneous line emission in the range of 400 to 700 nm is at most 0.02% of the input energy. The comparisons of absolute intensity measurements and calculations of radiant energy based on MACH2 MHD simulations indicate that such simulations can provide adequate guides for estimating the amount of radiation from PPTs.

Umeki, Tomokazu

2001-06-01

67

A SPECTROSCOPIC ANALYSIS OF WHITE DWARFS IN THE KISO SURVEY  

SciTech Connect

We present a spectroscopic analysis of white dwarfs found in the Kiso survey. Spectroscopic observations at high signal-to-noise ratio have been obtained for all DA and DB stars in the Kiso Schmidt ultraviolet excess survey (KUV stars). These observations led to the reclassification of several KUV objects, including the discovery of three unresolved DA+DB double-degenerate binaries. The atmospheric parameters (T{sub eff} and log g) are obtained from detailed model atmosphere fits to optical spectroscopic data. The mass distribution of our sample is characterized by a mean value of 0.606 M{sub sun} and a dispersion of 0.135 M{sub sun} for DA stars, and 0.758 M{sub sun} and a dispersion of 0.192 M{sub sun} for DB stars. Absolute visual magnitudes obtained from our spectroscopic fits allow us to derive an improved luminosity function for the DA and DB stars identified in the Kiso survey. Our luminosity function is found to be significantly different from earlier estimates based on empirical photometric calibrations of M{sub V} for the same sample. The results for the DA stars now appear entirely consistent with those obtained for the PG survey using the same spectroscopic approach. The space density for DA stars with M{sub V} {<=} 12.75 is 2.80 x 10{sup -4} pc{sup -3} in the Kiso survey, which is 9.6% smaller than the value found in the PG survey. The completeness of both surveys is briefly discussed.

Limoges, M.-M.; Bergeron, P., E-mail: limoges@astro.umontreal.c, E-mail: bergeron@astro.umontreal.c [Departement de Physique, Universite de Montreal, C.P. 6128, Succ. Centre-Ville, Montreal, Quebec H3C 3J7 (Canada)

2010-05-10

68

Mössbauer spectroscopic analysis of ancient Egyptian pottery  

NASA Astrophysics Data System (ADS)

Ten pieces of Egyptian pottery ware and eleven silt samples collected at Hierakonopolis (Nile River, Egypt) were studied by Mössbauer spectroscopy. Three Nile silt samples and three pottery sherds were test fired and refired in an oxidized atmosphere up to 1100°C. Changes of the Mössbauer parameters depend upon the firing temperatures as well as the firing atmosphere. Three kinds of pottery were studied: Plum Red Ware, Straw Tempered Ware, and Orange Ware.

Stevens, John G.; Zhu, Wenjun

1986-02-01

69

FERRE: A Code for Spectroscopic Analysis  

NASA Astrophysics Data System (ADS)

FERRE is a data analysis code written in FORTRAN90. It matches models to data, taking a set of observations and identifying the model parameters that best reproduce the data, in a chi-squared sense. Model predictions are to be given as an array whose values are a function of the model parameters, i.e. numerically. FERRE holds this array in memory, or in a direct-access binary file, and interpolates in it to evaluate model predictions. The code returns, in addition to the optimal set of parameters, their uncertainties, covariances, and the corresponding model prediction. The code is used at the core of the APOGEE Stellar Parameters and Chemical Abundances Pipeline, and it is now publicly available.

Allende-Prieto, Carlos; Apogee Team

2015-01-01

70

Spatially Resolved Far-Infrared Spectroscopic Analysis of Planetary Nebulae  

NASA Astrophysics Data System (ADS)

Planetary Nebulae (PNs) are late-life intermediate-mass (1-8 solar mass) stars that have shed their outer layers. A wide variety of morphologies and physical conditions is seen in PNs, but a complete understanding of what causes these various conditions is still needed. Spatially resolved far-infrared spectroscopic analysis has been performed on 11 targets using both PACS and SPIRE instruments on the Herschel Space Observatory as part of the Herschel Planetary Nebula Survey (HerPlaNS). Far-IR lines probe the ionized parts of the nebulae and suffer less extinction than optical lines, so observations in the far-IR are critical to our complete understanding of PNs. Because PNs are extended objects, the spectral mapping capabilities of both PACS and SPIRE allow us to better understand the spatial variations of the objects by tracking line strengths as a function of location within the nebula. The far-IR lines detected in this study can be used as tracers of electron density and electron temperature which are critical parameters in radiative transfer modeling of PNs. Information on atomic, ionic, and molecular lines identified in these 11 targets will be presented.

Rattray, Rebecca; Ueta, Toshiya

2015-01-01

71

Spectroscopic analysis of skin intrinsic signals for multiphoton microscopy  

NASA Astrophysics Data System (ADS)

We recorded multiphoton images of human skin biopsies using endogenous sources of nonlinear optical signals. We detected simultaneously two-photon excited fluorescence (2PEF) from intrinsic fluorophores and second harmonic generation (SHG) from collagen. We observed SHG from fibrillar collagens in the dermis, whereas no SHG was detectable from the non fibrillar type IV collagen in the basal laminae. We compared these distinct behaviours of collagens I and IV in SHG microscopy to polarization-resolved surface SHG experiments on thin films of collagens I and IV molecules. We observed similar signals for both types of molecular films, except for the chiroptical contributions which are present only for collagen I and enhance the signal typically by a factor of 2. We concluded that SHG microscopy is a sensitive probe of the micrometer-scale structural organization of collagen in biological tissues. In order to elucidate the origin of the endogenous fluorescence signals, we recorded 2PEF spectra at various positions in the skin biopsies, and compared these data to in vitro spectroscopic analysis. In particular, we studied the keratin fluorescence and determined its 2PEF action cross section. We observed a good agreement between 2PEF spectra recorded in the keratinized upper layers of the epidermis and in a solution of purified keratin. Finally, to illustrate the capabilities of this technique, we recorded 2PEF/SHG images of skin biopsies obtained from patients of various ages.

Pena, Ana-Maria; Strupler, Mathias; Boulesteix, Thierry; Senni, Karim; Godeau, Gaston; Beaurepaire, Emmanuel; Schanne-Klein, Marie-Claire

2006-02-01

72

Spectroscopic analysis of biologically synthesized silver nanoparticles under clinorotation  

NASA Astrophysics Data System (ADS)

Nanoparticles are one of the hot topics of research due to their size dependent optical, electrical and magnetic properties & their anti-bacterial and anti-fungal nature. Synthesis of nano particles can be done by various physical and chemical methods. However, Biosynthesis of nanoparticles is environment friendly, can take place around room temperature, and require little intervention or input of energy. In the present study, the synthesis of silver nanoparticles (AgNPs) using bacteria and the effect of clinorotation on rate of synthesis is discussed. The freshly grown bacterial isolate was inoculated in to 250-ml Erlenmeyer flask containing 50 ml sterile nutrient broth (LB). The cultured flasks were incubated in a shaker at 120 rpm for 24 h at 370C. Culture was centrifuged at 10,000 rpm for 10 min. The supernatant was used for carrying extracellular production of silver nanoparticles by mixing it with 5mM AgNO3 solution. The above solution was clinorotated at 2 rpm for 24 h. The synthesis was carried out at 60oC. Visual observation was conducted periodically to check for the nanoparticles formation in normal gravity as well as under clinorotation. UV-visible spectroscopic analysis showed that rate of synthesis was faster in case of clinorotated sample than control. Further, the results of FTIR and XRD characterization will be discussed.

Jagtap, Sagar; Vidyasagar, Pandit; Ghemud, Vipul; Dixit, Jyotsana

73

In situ spectroscopic analysis of nanocluster formation.  

PubMed

The importance of small metal clusters in catalysis and the problems in understanding the clustering process in solution are outlined. A new analysis method for UV/Vis spectra is presented and applied to monitor the kinetics of ion reduction and cluster formation in situ. This method, which is based on a combination of two chemometric techniques, takes into account the entire UV/Vis spectrum and offers better interpretation possibilities than the traditional "band-assignment" approach. This is particularly true for nanoclusters because these have significant spectral contributions also outside the broad plasmon band that is usually associated with them. The reduction of palladium, gold, and silver ions and the formation of the corresponding clusters is monitored in the presence of two different reducing agents, sodium borohydride and tetraoctylammonium acetate. While Pd2+ is found to reduce and cluster directly, the spectral decomposition of the Au3+ reduction profiles shows two species corresponding to the Au+ intermediate and the Au0 clusters. The rates of reduction and clustering for Pd, Au, and Ag are compared and the possibilities of synthesising multimetallic clusters of these metals by coreduction are discussed. PMID:14999848

Wang, Jia; Boelens, Hans F; Thathagar, Mehul B; Rothenberg, Gadi

2004-01-23

74

jSIPRO - analysis tool for magnetic resonance spectroscopic imaging.  

PubMed

Magnetic resonance spectroscopic imaging (MRSI) involves a huge number of spectra to be processed and analyzed. Several tools enabling MRSI data processing have been developed and widely used. However, the processing programs primarily focus on sophisticated spectra processing and offer limited support for the analysis of the calculated spectroscopic maps. In this paper the jSIPRO (java Spectroscopic Imaging PROcessing) program is presented, which is a java-based graphical interface enabling post-processing, viewing, analysis and result reporting of MRSI data. Interactive graphical processing as well as protocol controlled batch processing are available in jSIPRO. jSIPRO does not contain a built-in fitting program. Instead, it makes use of fitting programs from third parties and manages the data flows. Currently, automatic spectra processing using LCModel, TARQUIN and jMRUI programs are supported. Concentration and error values, fitted spectra, metabolite images and various parametric maps can be viewed for each calculated dataset. Metabolite images can be exported in the DICOM format either for archiving purposes or for the use in neurosurgery navigation systems. PMID:23870172

Jiru, Filip; Skoch, Antonin; Wagnerova, Dita; Dezortova, Monika; Hajek, Milan

2013-10-01

75

Spectroscopic Studies of Double Beta Decays and MOON  

SciTech Connect

This is a brief review of future spectroscopic experiments of neutrino-less double beta decays (0{nu}{beta}{beta}) and the MOON (Mo Observatory Of Neutrinos) project. Spectroscopic 0{nu}{beta}{beta} experiments of MOON, SuperNEMO and DCBA are planned to study Majorana masses in the quasi-degenerate (QD) and inverted mass hierarchy (IH) regions. MOON aims at 0{nu}{beta}{beta} studies with the {nu}-mass sensitivities of 100-30 meV by means of a super ensemble of multi-layer modules, each being consist of a scintillator plate, two tracking detector planes and a thin {beta}{beta} source film.

Ejiri, H. [Research Center for Nuclear Physics, Osaka University, Osaka 567-0047 (Japan); Nuclear Science, Czech Technical University, Brehova, Prague, Czech Republic, National Institute of Radiological Sciences, Chiba, 263-8555 (Japan)

2007-10-12

76

A Spectroscopic Study of Field and Runaway OB Stars  

E-print Network

Identifying binaries among runaway O- and B-type stars offers valuable insight into the evolution of open clusters and close binary stars. Here we present a spectroscopic investigation of 12 known or suspected binaries among field and runaway OB stars. We find new orbital solutions for five single-lined spectroscopic binaries (HD 1976, HD 14633, HD 15137, HD 37737, and HD 52533), and we classify two stars thought to be binaries (HD 30614 and HD 188001) as single stars. In addition, we reinvestigate their runaway status using our new radial velocity data with the UCAC2 proper motion catalogs. Seven stars in our study appear to have been ejected from their birthplaces, and at least three of these runaways are spectroscopic binaries and are of great interest for future study.

M. Virginia McSwain; Tabetha S. Boyajian; Erika D. Grundstrom; Douglas R. Gies

2006-10-05

77

Spectroscopic study of low-lying {sup 16}N levels  

SciTech Connect

The magnitude of the {sup 15}N(n,{gamma}){sup 16}N reaction rate in asymptotic giant branch stars depends directly on the neutron spectroscopic factors of low-lying {sup 16}N levels. A new study of the {sup 15}N(d,p){sup 16}N reaction is reported populating the ground and first three excited states in {sup 16}N. The measured spectroscopic factors are near unity as expected from shell model calculations, resolving a long-standing discrepancy with earlier measurements that had never been confirmed or understood. Updated {sup 15}N(n,{gamma}){sup 16}N reaction rates are presented.

Bardayan, D. W.; Nesaraja, C. D.; Pain, S. D.; Smith, M. S. [Physics Division, Oak Ridge National Laboratory, Oak Ridge, Tennessee 37831 (United States); O'Malley, P. D.; Cizewski, J. A.; Hatarik, R.; Peters, W. A. [Department of Physics and Astronomy, Rutgers University, New Brunswick, New Jersey 08903 (United States); Blackmon, J. C. [Deptartment of Physics and Astronomy, Louisiana State University, Baton Rouge, Louisiana 70803 (United States); Chae, K. Y.; Jones, K. L.; Moazen, B. H.; Paulauskas, S.; Pittman, S. T.; Schmitt, K. T. [Department of Physics and Astronomy, University of Tennessee, Knoxville, Tennessee 37996 (United States); Chipps, K. A. [Department of Physics, Colorado School of Mines, Golden, Colorado 80401 (United States); Kozub, R. L.; Shriner, J. F. Jr. [Physics Department, Tennessee Technological University, Cookeville, Tennessee 38505 (United States); Matei, C. [Oak Ridge Associated Universities, Oak Ridge, Tennessee 37830 (United States)

2008-11-15

78

Spectroscopic study of acetylene and hydrogen cyanide  

NASA Astrophysics Data System (ADS)

High-resolution molecular spectroscopy has been used to study acetylene line parameters and emission spectra of hydrogen cyanide. All acetylene spectra were recorded in our laboratory at the University of Lethbridge using a 3-channel tuneable diode laser spectrometer. N2-broadened line widths and N2-pressure induced line shifts have been measured for transitions in the v1+v3 band of acetylene at seven temperatures in the range 213-333K to obtain the temperature dependences of broadening and shift coefficients. The Voigt and hard-collision line profile models were used to retrieve the line parameters. The line-broadening and line-shift coefficients as well as their temperature-dependent parameters have been also evaluated theoretically, in the frame work of a semi-classical approach based on an exponential representation of the scattering operator, an intermolecular potential composed of electrostatic quadrupole--quadrupole and pairwise atom--atom interactions as well as on exact trajectories driven by an effective isotropic potential. The experimental results for both N2-broadening and shifting show good agreement with the theoretical results. We have studied the line intensities of the 1vl 20?0v120 band system from the HCN emission spectrum. The infrared emission spectrum of H12C 14N was measured at the Justus-Liebig University, Giessen, Germany. The emission spectrum was analyzed with the spectrum analysis software Symath running using Mathematica as a platform. This approach allowed us to retrieve information on band intensity parameters.

Rozario, Hoimonti Immaculata

79

Hydrogen bonds in α-oxalic acid dihydrate-A Raman spectroscopic study  

NASA Astrophysics Data System (ADS)

We have carried out Raman spectroscopic studies on ?-oxalic acid dihydrate up to ˜15 GPa. Our data analysis indicates the occurrence of a phase transition across 2.2 GPa. The softening of O-H stretching mode, associated with water molecule, implies the strengthening of the O-H---O hydrogen bond and possible formation of hydronium ion.

Mishra, A. K.; Murli, Chitra; Bhatt, H.; Sharma, Surinder M.

2014-04-01

80

A spectroscopic and photometric study of the interacting binary and double period variable HD 170582  

NASA Astrophysics Data System (ADS)

We present a spectroscopic and photometric study of the interacting binary and Double Period Variable HD 170582 based on the analysis of the ASAS V-band light curve and our high-resolution spectra mostly obtained with CHIRON spectrograph at the 1.5m CTIO telescope.

Mennickent, R. E.; Djuraševi?, G.; Cabezas, M.; Cséki, A.; Rosales, J.; Niemczura, E.; Araya, I.; Curé, M.

2015-01-01

81

Electron spectroscopic studies of perfect and defect metal oxide surfaces  

Microsoft Academic Search

A number of surface sensitive electron spectroscopic techniques have been used during the last few years to study the geometric and electronic structure of well characterized surfaces of metal oxide single crystals. For rocksalt monoxides, the (100) surface has been found to be very nearly a truncation of the bulk lattice; only qualitativelow energy electron diffraction (LEED) measurements have been

Victor E. Henrich

1987-01-01

82

Molecular docking, spectroscopic studies and quantum calculations on nootropic drug.  

PubMed

A systematic vibrational spectroscopic assignment and analysis of piracetam [(2-oxo-1-pyrrolidineacetamide)] have been carried out using FT-IR and FT-Raman spectral data. The vibrational analysis was aided by an electronic structure calculation based on the hybrid density functional method B3LYP using a 6-311G++(d,p) basis set. Molecular equilibrium geometries, electronic energies, IR and Raman intensities, and harmonic vibrational frequencies have been computed. The assignments are based on the experimental IR and Raman spectra, and a complete assignment of the observed spectra has been proposed. The UV-visible spectrum of the compound was recorded and the electronic properties, such as HOMO and LUMO energies and the maximum absorption wavelengths ?max were determined by the time-dependent DFT (TD-DFT) method. The geometrical parameters, vibrational frequencies and absorption wavelengths were compared with the experimental data. The complete vibrational assignments are performed on the basis of the potential energy distributions (PED) of the vibrational modes in terms of natural internal coordinates. The simulated FT-IR, FT-Raman, and UV spectra of the title compound have been constructed. Molecular docking studies have been carried out in the active site of piracetam by using Argus Lab. In addition, the potential energy surface, HOMO and LUMO energies, first-order hyperpolarizability and the molecular electrostatic potential have been computed. PMID:24487180

Uma Maheswari, J; Muthu, S; Sundius, Tom

2014-04-01

83

Spectroscopic studies of alkaline activated slag geopolymers  

NASA Astrophysics Data System (ADS)

In the work, results of structural studies of different geopolymers, obtained using a granulated blast furnace slag, are presented. The slag was subjected to an alkaline activation process. As activators, NaOH, Na 2CO 3 and liquid glass were applied. IR and NMR spectroscopy were the main experimental methods used, the results obtained were compared with XRD phase analysis and SEM observations. In the IR spectra of raw slag as well as in the spectra of products of paste hydration, the bands due to the characteristic vibrations of bonds observed in both types of oxygen bridges: Si-O-Si and Si-O-Al, were assigned. These bridges constitute basic structural units, forming tetrahedral geopolymer chains. It was found that the slag composition, mainly SiO 2/Al 2O 3 ratio and modification in oxides concentration, influences the presence of the bands connected with the phases (mainly C-S-H) formed during the hydration in the IR spectra. Additionally, significant effect of amorphous phases share on the spectra shape was established. 29Si and 27Al MAS-NMR spectra of initial slag geopolymers and pastes provided information concerning coordination of both atoms in the structures. It was revealed that the kind of slag geopolymers and the conditions of paste hydration influence connectedness of silicooxygen tetrahedra and coordination number of aluminium atoms. Based on IR spectra, it was also possible to determine the influence of the activator type, activation time and hydration conditions on the products formed. Significant changes were observed for the bands assigned to vibrations of carbonate and hydroxide groups. The changes were also noticed in the case of bands due to vibrations of silicate and aluminosilicate bonds.

Mozgawa, W.; Deja, J.

2009-04-01

84

Raman spectroscopic studies on screening of myopathies.  

PubMed

Myopathies are among the major causes of mortality in the world. There is no complete cure for this heterogeneous group of diseases, but a sensitive, specific, and fast diagnostic tool may improve therapy effectiveness. In this study, Raman spectroscopy is applied to discriminate between muscle mutants in Drosophila on the basis of associated changes at the molecular level. Raman spectra were collected from indirect flight muscles of mutants, upheld(1) (up(1)), heldup(2) (hdp(2)), myosin heavy chain(7) (Mhc(7)), actin88F(KM88) (Act88F(KM88)), upheld(101) (up(101)), and Canton-S (CS) control group, for both 2 and 12 days old flies. Difference spectra (mutant minus control) of all the mutants showed an increase in nucleic acid and ?-sheet and/or random coil protein content along with a decrease in ?-helix protein. Interestingly, the 12th day samples of up(1) and Act88F(KM88) showed significantly higher levels of glycogen and carotenoids than CS. A principal components based linear discriminant analysis classification model was developed based on multidimensional Raman spectra, which classified the mutants according to their pathophysiology and yielded an overall accuracy of 97% and 93% for 2 and 12 days old flies, respectively. The up(1) and Act88F(KM88) (nemaline-myopathy) mutants form a group that is clearly separated in a linear discriminant plane from up(101) and hdp(2) (cardiomyopathy) mutants. Notably, Raman spectra from a human sample with nemaline-myopathy formed a cluster with the corresponding Drosophila mutant (up(1)). In conclusion, this is the first demonstration in which myopathies, despite their heterogeneity, were screened on the basis of biochemical differences using Raman spectroscopy. PMID:25583313

Gautam, Rekha; Vanga, Sandeep; Madan, Aditi; Gayathri, Narayanappa; Nongthomba, Upendra; Umapathy, Siva

2015-02-17

85

Spectroscopic studies of metal growth on oxides  

E-print Network

INTRODUCTION. . Ag Growth on TIOq(110). Ag Growth on Ultra-thin AlqOq Films. . . . Au Growth on Ultra-thin SiOq Films. . . . . I 3 3 EXPERIMENTAL. . . . UHV Surface Analysis Chamber. X-ray Photoelectron Spectroscopy (XPS). . . Auger Electron... photoemisson process. 10 Auger Electron Spectroscopy (AES) Auger electron spectroscopy (AES) is a widely used surface analysis techniques. In the Auger relaxation process, illustrated in Fig. 4, one core level electron is emitted by the primary electron...

Luo, Kai

2000-01-01

86

Raman spectroscopic studies of disordered ferroelectric oxides  

NASA Astrophysics Data System (ADS)

Relaxational properties of compositionally disordered AB03 perovskite oxides were studied. These oxides are the prototypical soft ferroelectric (FE) mode systems, and their interesting dipolar relaxational properties are determined by their long, strongly temperature-dependent correlation lengths for the dipolar interactions. The simple cases involve dilute chemical substitutions in the incipient ferroelectrics KTaO3 and SrTiO3, which exhibit relatively weak, low-temperature Debye-type relaxations. More complicated dipolar interactions are seen in B-site disordered Nb-doped KTaO3, which exhibits glass-like relaxor and relaxor-to-ferroelectric crossover behaviors at low temperatures. Finally, there is a class of more complex perovskites represented by PMN, PZN-PT and the PLT that exhibit strong, high-temperature relaxor and/or ferroelectric properties. The renewed interest in the KTa1-xNbxO (KTN) mixed perovskite materials, especially in high quality thin films, is connected with their remarkable dielectric properties in the dilute compositions. Off-center Nb ions in the highly polarizable KTaO3 lattice provide a drastic increase in the dielectric peak, up to 20 times in comparison with the pure KTaO3 and KNbO3. The effects of the substrate and the symmetry-breaking defects on their vibration spectra were studied by micro-Raman spectroscopy. An anomalous residual intensity of the forbidden first-order scattering modes in the cubic paraelectric phase of the KTN films was connected with the formation of polar microregions even far above the bulk Tc. On the whole, the KTN film behavior shows the existence of specific defects enhancing the perovskite unit cell in the film so that the activity of off-center Nb ions increases in producing larger electric dipoles and extending the precursor phase above Tc. In diluted compositions with low Nb concentrations KTN materials exhibit formation of polar nano regions and relaxor like behavior. This behavior is analogous with behavior of well know relaxor systems, such as PbMg1/3Nb2/3O3 (PMN) and Pb1-x LaxTiO3 (PLT). Raman scattering was studied in model relaxor ferroelectrics PbSc 1/2Ta1/2O3 (PST) and PMN and in related low-permittivity materials SrAl1/2Ta1/2O3 (SAT), SrAl 1/2Nb1/2O3 (SAN) and BaMg1/3Ta 2/3O3 (BMT). Comparative analysis of the Raman spectra gives evidence that complex perovskites of this type consist of nanoscale clusters with the 1:1 B-site order, irrelevant to whether a stoichiometric composition for the B cations is 1:1 or 1:2. This result is in agreement with the recent microstructure studies of both PST and PMN by direct methods. The low-permittivity compounds reveal the static basic spectrum for the corresponding 1:1 or 1:2 compositions. The basic spectrum is modified in relaxors by dynamic effects in the course of evolution to the ferroelectric state. Model relaxors PST and PMN show clearly such dynamic effects as mode broadening and a central peak. In A-site substituted complex perovskite PLT systems micro-Raman results indicate that the crystal structure of the PLT films was strongly influenced by the La contents. The dielectric properties of PLT thin films were studied in the temperature range 80--700 K and results indicate that PLT thin films undergo normal-to-relaxor ferroelectric transformation with 30 at% La content in PLT films. The observed behavior is evaluated in terms of diffuseness and Vogel-Fulcher relationship, which is typical for relaxor ferroelectrics. It is consistent with typical relaxor behavior of disordered materials with polar nanoregions.

Savvinov, Alexey A.

87

Halo nucleus Be-11: A spectroscopic study via neutron transfer  

E-print Network

The best examples of halo nuclei, exotic systems with a diffuse nuclear cloud surrounding a tightly-bound core, are found in the light, neutron-rich region, where the halo neutrons experience only weak binding and a weak, or no, potential barrier. Modern direct reaction measurement techniques provide powerful probes of the structure of exotic nuclei. Despite more than four decades of these studies on the benchmark one-neutron halo nucleus Be-11, the spectroscopic factors for the two bound states remain poorly constrained. In the present work, the Be-10(d,p) reaction has been used in inverse kinematics at four beam energies to study the structure of Be-11. The spectroscopic factors extracted using the adiabatic model, were found to be consistent across the four measurements, and were largely insensitive to the optical potential used. The extracted spectroscopic factor for a neutron in a nlj = 2s1/2 state coupled to the ground state of Be-10 is 0.71(5). For the first excited state at 0.32 MeV, a spectroscopic factor of 0.62(4) is found for the halo neutron in a 1p1/2 state.

K. T. Schmitt; K. L. Jones; A. Bey; S. H. Ahn; D. W. Bardayan; J. C. Blackmon; S. M. Brown; K. Y. Chae; K. A. Chipps; J. A. Cizewski; K. I. Hahn; J. J. Kolata; R. L. Kozub; J. F. Liang; C. Matei; M. Matoš; D. Matyas; B. Moazen; C. Nesaraja; F. M. Nunes; P. D. O'Malley; S. D. Pain; W. A. Peters; S. T. Pittman; A. Roberts; D. Shapira; J. F. Shriner Jr; M. S. Smith; I. Spassova; D. W. Stracener; A. N. Villano; G. L. Wilson

2012-03-19

88

Spectroscopic analysis technique for arc-welding process control  

NASA Astrophysics Data System (ADS)

The spectroscopic analysis of the light emitted by thermal plasmas has found many applications, from chemical analysis to monitoring and control of industrial processes. Particularly, it has been demonstrated that the analysis of the thermal plasma generated during arc or laser welding can supply information about the process and, thus, about the quality of the weld. In some critical applications (e.g. the aerospace sector), an early, real-time detection of defects in the weld seam (oxidation, porosity, lack of penetration, ...) is highly desirable as it can reduce expensive non-destructive testing (NDT). Among others techniques, full spectroscopic analysis of the plasma emission is known to offer rich information about the process itself, but it is also very demanding in terms of real-time implementations. In this paper, we proposed a technique for the analysis of the plasma emission spectrum that is able to detect, in real-time, changes in the process parameters that could lead to the formation of defects in the weld seam. It is based on the estimation of the electronic temperature of the plasma through the analysis of the emission peaks from multiple atomic species. Unlike traditional techniques, which usually involve peak fitting to Voigt functions using the Levenberg-Marquardt recursive method, we employ the LPO (Linear Phase Operator) sub-pixel algorithm to accurately estimate the central wavelength of the peaks (allowing an automatic identification of each atomic species) and cubic-spline interpolation of the noisy data to obtain the intensity and width of the peaks. Experimental tests on TIG-welding using fiber-optic capture of light and a low-cost CCD-based spectrometer, show that some typical defects can be easily detected and identified with this technique, whose typical processing time for multiple peak analysis is less than 20msec. running in a conventional PC.

Mirapeix, Jesús; Cobo, Adolfo; Conde, Olga; Quintela, María Ángeles; López-Higuera, José-Miguel

2005-09-01

89

Quadrupole resonance spectroscopic study of narcotic materials  

Microsoft Academic Search

Bulk narcotic detection systems based upon Quadrupole Resonance Analysis (QRA) technology have a major advantage over imaging technologies, in that QRA is chemical-specific and consequently has a lower rate of false alarms. QRA is a magnetic resonance technology which occurs as a result of the inherent molecular properties of the atomic nuclei in crystalline and amorphous solids. The QRA response

Timothy J. Rayner; Rebecca West; Allen N. Garroway; R. Lyndquist; James P. Yesinowski

1997-01-01

90

Spectroscopic analysis of vermicompost for determination of nutritional quality.  

PubMed

Spectroscopic analysis has been carried out to examine the compost quality, maturity and nutritional levels of vermicompost and compost of Eichhornia. 50% Eichhorniacrassipes and 50% cow dung mixtures were vermicomposted using earthworms (Eudrilus eugeniae) and collected on different days' time intervals. Fourier transform infrared spectroscopy (FT-IR) spectra reveal the presence of humic substance from compost and vermicompost, which improves the soil fertility. Gas chromatography-mass spectroscopy (GC-MS) analysis shows maximum level of Benzene propanoic acid (95.98%) and by 2-Propanone, 1-Phenyl-, OXIM (10.10%) from vermicompost through earthworms activity. Atomic absorption spectroscopy (AAS) results reported high level of micronutrient from Eichhornia mediated compost and vermicompost. PMID:25068838

Subhash Kumar, M; Rajiv, P; Rajeshwari, Sivaraj; Venckatesh, Rajendran

2015-01-25

91

Imaging spectroscopic analysis at the Advanced Light Source  

SciTech Connect

One of the major advances at the high brightness third generation synchrotrons is the dramatic improvement of imaging capability. There is a large multi-disciplinary effort underway at the ALS to develop imaging X-ray, UV and Infra-red spectroscopic analysis on a spatial scale from. a few microns to 10nm. These developments make use of light that varies in energy from 6meV to 15KeV. Imaging and spectroscopy are finding applications in surface science, bulk materials analysis, semiconductor structures, particulate contaminants, magnetic thin films, biology and environmental science. This article is an overview and status report from the developers of some of these techniques at the ALS. The following table lists all the currently available microscopes at the. ALS. This article will describe some of the microscopes and some of the early applications.

MacDowell, A. A.; Warwick, T.; Anders, S.; Lamble, G.M.; Martin, M.C.; McKinney, W.R.; Padmore, H.A.

1999-05-12

92

Spectroscopic analysis of vermicompost for determination of nutritional quality  

NASA Astrophysics Data System (ADS)

Spectroscopic analysis has been carried out to examine the compost quality, maturity and nutritional levels of vermicompost and compost of Eichhornia. 50% Eichhorniacrassipes and 50% cow dung mixtures were vermicomposted using earthworms (Eudrilus eugeniae) and collected on different days' time intervals. Fourier transform infrared spectroscopy (FT-IR) spectra reveal the presence of humic substance from compost and vermicompost, which improves the soil fertility. Gas chromatography-mass spectroscopy (GC-MS) analysis shows maximum level of Benzene propanoic acid (95.98%) and by 2-Propanone, 1-Phenyl-, OXIM (10.10%) from vermicompost through earthworms activity. Atomic absorption spectroscopy (AAS) results reported high level of micronutrient from Eichhornia mediated compost and vermicompost.

Subhash Kumar, M.; Rajiv, P.; Rajeshwari, Sivaraj; Venckatesh, Rajendran

2015-01-01

93

Spectroscopic study of gamma irradiated bovine hemoglobin  

NASA Astrophysics Data System (ADS)

In the present study, the effects of ionizing radiation of Cs-137 and Co-60 from 4.95 to 743.14 Gy and from 40 Gy to 300 kGy, respectively, on some bovine hemoglobin characteristics were studied. Such an effect was evaluated using electron paramagnetic resonance (EPR) spectroscopy, and infra-red (IR) spectroscopy. Bovine hemoglobin EPR spectra were recorded and analyzed before and after irradiation and changes were explained in detail. IR spectra of unirradiated and irradiated Bovine hemoglobin were recorded and analyzed also. It was found that ionizing radiation may lead to the increase of free radicals production, the decrease in ?-helices contents, which reflects the degradation of hemoglobin molecular structure, or at least its incomplete performance. Results also show that the combined application of EPR and FTIR spectroscopy is a powerful tool for determining structural modification of bovine hemoglobin samples exposed to gamma irradiation.

Maghraby, Ahmed Mohamed; Ali, Maha Anwar

2007-10-01

94

Raman spectroscopic study of bacterial endospores  

Microsoft Academic Search

Endospores and endospore-forming bacteria were studied by Raman spectroscopy. Raman spectra were recorded from Bacillus licheniformis LMG 7634 at different steps during growth and spore formation, and from spore suspensions obtained from diverse Bacillus and Paenibacillus strains cultured in different conditions (growth media, temperature, peroxide treatment). Raman bands of calcium dipicolinate\\u000a and amino acids such as phenylalanine and tyrosine are

Joke De Gelder; Patsy Scheldeman; Karen Leus; Marc Heyndrickx; Peter Vandenabeele; Luc Moens; Paul De Vos

2007-01-01

95

Progress report on nuclear spectroscopic studies  

SciTech Connect

The Nuclear Physics group at the University of Tennessee, Knoxville (UTK) is involved in several aspects of heavy-ion physics including both nuclear structure and reaction mechanisms. While the main emphasis is on experimental problems, the authors have maintained a strong collaboration with several theorists in order to best pursue the physics of their measurements. During the last year they have had several experiments at the ATLAS at Argonne National Laboratory, the GAMMASPHERE at the LBL 88 Cyclotron, and with the NORDBALL at the Niels Bohr Institute Tandem. Also, they continue to be very active in the WA93/98 collaboration studying ultra-relativistic heavy ion physics utilizing the SPS accelerator at CERN in Geneva, Switzerland and in the PHENIX Collaboration at the RHIC accelerator under construction at Brookhaven National Laboratory. During the last year their experimental work has been in three broad areas: (1) the structure of nuclei at high angular momentum, (2) the structure of nuclei far from stability, and (3) ultra-relativistic heavy-ion physics. The results of studies in these particular areas are described in this document. These studies concentrate on the structure of nuclear matter in extreme conditions of rotational motion, imbalance of neutrons and protons, or very high temperature and density. Another area of research is heavy-ion-induced transfer reactions, which utilize the transfer of nucleons to states with high angular momentum to learn about their structure and to understand the transfer of particles, energy, and angular momentum in collisions between heavy ions.

Bingham, C.R.; Guidry, M.W.; Riedinger, L.L.; Sorensen, S.P.

1994-02-18

96

Spectroscopic Studies of Atmospheric Aerosol Chemistry  

NASA Astrophysics Data System (ADS)

Particles are ubiquitous in the troposphere and are involved in chemical and physical processes affecting the composition of the atmosphere, climate, cloud albedo and human health (Finlayson-Pitts and Pitts, 2000). Organic species, such as alcohols, carboxylic acids, ketones, aldehydes, aromatics, alkenes and alkanes, originate both from anthropogenic and natural sources and comprise a large component of atmospheric particles. Gas-phase species, such as ozone, can oxidize these organics, changing the particle's oxygen-to carbon ratio and potentially altering its hygroscopicity, viscosity, morphology and reactivity. One reaction in particular, that between ozone and oleic acid, has been the focus of several recent studies and extensively researched by Ziemann (2005). Oleic acid reacts readily with ozone and has a low vapor pressure making this reaction convenient to study in the laboratory and has become the benchmark for studying heterogeneous reactions representing the oxidative processing of atmospheric organic aerosols. A critical source of uncertainty in reactivity estimates is a lack of understanding of the mechanism through which some VOCs are oxidized. This knowledge gap is especially critical for aromatic compounds. Because the intermediate reaction steps and products of aromatics oxidation are unknown, chemical mechanisms incorporate parameters estimated from environmental chamber experiments to represent their overall contribution to ozone formation, e.g. Volkamer et al. ( 2006). Previous studies of uncertainties in incremental reactivity estimates for VOCs found that the representation of aromatics chemistry contributed significantly to the estimated 40 - 50% uncertainties in the incremental reactivities of common aromatic compounds Carter et al. (2002). This study shows development of an effective IR method that can monitor the reaction and hence obtain the kinetics of the ozonolysis of an aromatic compound in the aerosol phase. The development of such a method allowed for qualitative determination of products during ozonolysis reaction of a symmetric aromatic organic compound. The major and some of the minor products from the ozonolysis stilbene have been determined from solution- phase ozonolysis experiments. The ozonolysis of aromatic compounds has become an area of significant interest within the atmospheric community. Development of knowledge into the mechanisms and reactions that aromatic compounds undergo during ozonolysis is crucial to better understand the complexity of aromatic compounds in the atmosphere. References P. J. Zeimann, Faraday Discuss., 2005, 130, 469. Finlayson-Pitts and Pitts, Chemistry of the Upper and Lower Atmosphere.Academic Press, New York, 2000 Carter et al., 2002; The Mechanisms of Atmospheric Oxidation of Aromatic Hydrocarbons, Oxford University Press, New York, 2002, 556. Rainer Volkamer et al., Geophysical research letters., 2006, Vol 33.

Wamsley, R.; Leather, K.; Horn, A. B.; Percival, C.

2008-12-01

97

Semiempirical and Raman spectroscopic studies of carotenoids.  

PubMed

Semiempirical AM1 calculations have been carried out for beta-carotene and the three xanthophylls (zeaxanthin, canthaxanthin, and astaxanthin) containing oxygen functions (hydroxy/keto groups) found in the majority of natural pigment. The fully optimized geometries correspond well with the X-ray structures of beta-carotene and canthaxanthin and indicate that substitutions on the terminal rings have a minimal effect on the conformation of the chromophore. Twisting along the polyenic chain results from steric interaction involving methyl substituents, and a Ci point group can be proposed for the four investigated carotenoids. AM1 calculated excitation energies for the strongly allowed excited states can be compared to with the experimental absorption band in the visible region, considering solvent effect. Resonance Raman (RR) and Fourier transform (FT) Raman spectra of natural astaxanthin as well as astaxanthins specifically 13C labeled at the positions 12,12'; 13,13'; 14,14'; 15,15'; 15, and 20,20' were recorded. Furthermore the RR and FT Raman spectra of the asymmetric carotenoid 20-norastaxanthin are presented. The data reveal a substantial amount of information about the coupling between the different vibrations, and enabled an extensive experimental verification of the theoretical normal-coordinate analysis previously performed on polyenic molecules [J Raman Spectrosc 1983, 14, 310-321; Advances in Infrared and Raman Spectroscopy, Vol. 12, 1985, pp. 115-178; Spectrochim Acta 1996, 53, 381-392; Biochim Biophys Acta 1994, 1185, 188-196]. The results make up a very interesting dataset which allowed the interpretation and/or observation of several, hitherto never observed or not well understood, effects in the Raman spectra of the differently labeled astaxanthins. PMID:10219878

Weesie, R J; Merlin, J C; Lugtenburg, J; Britton, G; Jansen, F J; Cornard, J P

1999-01-01

98

Synthesis, structure, spectroscopic studies (FT-IR, FT-Raman and UV), normal coordinate, NBO and NLO analysis of salicylaldehyde p-chlorophenylthiosemicarbazone  

NASA Astrophysics Data System (ADS)

The thiosemicarbazone compound, salicylaldehyde p-chlorophenylthiosemicarbazone (abbreviated as SCPTSC) was synthesized by refluxing equimolar amounts of 4-(4-methyl phenyl)-3-thiosemicarbazide and salicylaldehyde in presence of one drop of conc. H2SO4 in ethanolic medium for one hour and recrystallised from alcohol. The SCPTSC was characterized by FT-IR, FT-Raman, UV spectroscopy and thermal analysis. By using density functional theory (DFT) using B3LYP method with 6-31+G(d,p) and 6-311++G(d,p) basis sets, molecular geometry and vibrational frequencies were calculated and compared with the experimental data. The detailed interpretation of the vibrational spectra was carried out with aid of normal coordinate analysis (NCA) following the scaled quantum mechanical force field methodology. The electronic dipole moment (?D) and the first hyperpolarizability (?tot) values of the investigated molecule were computed by using DFT/B3LYP method with 6-31+G(d,p) and 6-311++G(d,p) basis sets. The stability and charge delocalization of the title molecule were studied by natural bond orbital (NBO) analysis. Mulliken population analysis on atomic charges is also calculated. The molecule orbital contributions were investigated by using the total density of states (TDOS), sum of ? and ? electron density of states (??DOS). Thermodynamic properties (heat capacity, entropy and enthalpy) of the title compound at different temperatures were calculated.

Muthu, S.; Elamurugu Porchelvi, E.; Karabacak, M.; Asiri, A. M.; Swathi, Sushmita S.

2015-02-01

99

Spectroscopic studies of hydrogen collisions. Progress report  

SciTech Connect

Low energy collisions involving neutral excited states of hydrogen are being studied with vacuum ultraviolet spectroscopy. Atomic hydrogen is generated by focusing an energetic pulse of ArF, KrF, or YAG laser light into a cell of molecular hydrogen, where a plasma is created near the focal point. The H{sub 2} molecules in and near this region are dissociated, and the cooling atomic hydrogen gas is examined with laser and dispersive optical spectroscopy. In related experiments, we are also investigating neutral H + O and H + metal {minus} atom collisions in these laser-generated plasmas.

Kielkopf, J.

1991-12-10

100

MULTIBAND PHOTOMETRIC AND SPECTROSCOPIC ANALYSIS OF HV Cnc  

SciTech Connect

In this paper, radial velocity and VI- and JHK{sub S} - (Two Micron All Sky Survey) band photometric data of the detached system HV Cnc have been analyzed. The primary component of HV Cnc, which is a member of the M67 cluster, is suspected to be either a blue straggler or turn-off star. The system is a single-lined spectroscopic binary and its light curve shows a total eclipse. Spectroscopic observations of the system revealed the third component, which shows contribution to the total light of the system. Light curve and radial velocity data have been analyzed using the Wilson-Devinney (W-D) code and JHK{sub S} filter definitions computed for the W-D code in this work. Our analysis shows that the mass and radius of the primary and secondary components are 1.31 M {sub ?}, 0.52 M {sub ?}, 1.87 R {sub ?}, and 0.48 R {sub ?}, respectively. All results are compared with previously published literature values and discussed.

Gökay, G.; Gürol, B.; Derman, E., E-mail: ggokay@science.ankara.edu.tr [Astronomy and Space Sciences Department, Faculty of Science, Ankara University, 06100 Tando?an, Ankara (Turkey)

2013-11-01

101

Spectroscopic studies of silver boro tellurite glasses  

SciTech Connect

The FTIR absorption and Raman scattering studies were used to obtain the structural information of AgI?Ag{sub 2}O?[(1?x)B{sub 2}O{sub 3}?xTeO{sub 2}] (x=0 to 1 mol% in steps of 0.2) glasses. The glassy nature of the compounds has been confirmed by X-ray diffraction. FTIR and Raman spectra were recorded for all samples at room temperature. FTIR spectra which provides the information about the change in bond structure of the glasses. Raman spectra provide the effect of TeO{sub 2} on SBT glass system is that as increasing the concentration of TeO{sub 2} the band intensity at 707 cm{sup ?1} increase.

Kumar, E. Ramesh, E-mail: apparao.bojja@gmail.com; Kumari, K. Rajani, E-mail: apparao.bojja@gmail.com; Rao, B. Appa, E-mail: apparao.bojja@gmail.com; Bhikshamaiah, G., E-mail: apparao.bojja@gmail.com [Department of Physics, Osmania University, Hyderabad-500007 (India)

2014-04-24

102

A Raman spectroscopic study of a fulgurite.  

PubMed

A Raman microspectroscopic study of several fulgurites has been undertaken. A fulgurite is an amorphous mineraloid, a superheated glassy solid that is formed when a lightning bolt hits a sandy or rocky ground and thermal energy is transferred. The Raman spectra revealed several forms of crystalline and fused silica and also the presence of polyaromatic hydrocarbons found in an interfacial zone of a glass bubble. This, together with the presence of anatase, a low-temperature polymorph of TiO(2), suggested that some regions of the fulgurite specimen were not subjected to temperatures of 1800 degrees C, which are attained when lightning hits the surface of sand or a rock. PMID:20529946

Carter, Elizabeth A; Hargreaves, Michael D; Kee, Terence P; Pasek, Matthew A; Edwards, Howell G M

2010-07-13

103

SPECTROSCOPIC STUDY OF CARBON STARS WITH THE ISOSWS  

E-print Network

of the envelope. TABLE 1. The carbon star sample. Name Group Obs.Date Speed 1 TNIR S Sct II 29/04/96 2 3170 V AqlSPECTROSCOPIC STUDY OF CARBON STARS WITH THE ISO­SWS I. YAMAMURA 1;2 , T. DE JONG 1;3 , K observed ten carbon stars with different mass­loss rates using the Short Wavelength Spectrometer (SWS

Yamamura, Issei

104

Spectroscopic study of biologically active glasses  

NASA Astrophysics Data System (ADS)

It is known that the chemical activity phenomenon is characteristic for some inorganic glasses and they are able to participate in biological processes of living organisms (plants, animals and human bodies). An example here is the selective removal of silicate-phosphate glass components under the influence of biological solutions, which has been applied in designing glasses acting as ecological fertilizers of controlled release rate of the nutrients for plants. The structure of model silicate-phosphate glasses containing the different amounts of the glass network formers, i.e. Ca 2+ and Mg 2+, as a binding components were studied. These elements besides other are indispensable of the normal growth of plants. In order to establish the function and position occupied by the particular components in the glass structure, the glasses were examined by FTIR spectroscopy (with spectra decomposition) and XRD methods. It has been found that the increasing amount of MgO in the structure of silicate-phosphate glasses causes the formation of domains the structure of which changes systematically from a structure of the cristobalite type to a structure corresponding to forsterite type. Whilst the increasing content of CaO in the structure of silicate-phosphate glasses causes the formation of domains the structure of which changes from a structure typical for cristobalite through one similar to the structure of calcium orthophosphate, to a structure corresponding to calcium silicates. The changing character of domains structure is the reason of different chemical activity of glasses.

Szumera, M.; Wac?awska, I.; Mozgawa, W.; Sitarz, M.

2005-06-01

105

Electrochemical impedance spectroscopic study of passive zirconium  

NASA Astrophysics Data System (ADS)

Spent, unreproccessed nuclear fuel is generally contained within the operational fuel sheathing fabricated from a zirconium alloy (Zircaloy 2, Zircaloy 4, or Zirlo) and is then stored in a swimming pool and/or dry storage facilities until permanent disposal in a licensed repository. During this period, which begins with irradiation of the fuel in the reactor during operation, the fuel sheathing is exposed to various, aggressive environments. The objective of the present study was to characterize the nature of the passive film that forms on pure zirconium in contact with an aqueous phase [0.1 M B(OH) 3 + 0.001 M LiOH, pH 6.94] at elevated temperatures (in this case, 250 °C), prior to storage, using electrochemical impedance spectroscopy (EIS) with the data being interpreted in terms of the point defect model (PDM). The results show that the corrosion resistance of zirconium in high temperature, de-aerated aqueous solutions is dominated by the outer layer. The extracted model parameter values can be used in deterministic models for predicting the accumulation of general corrosion damage to zirconium under a wide range of conditions that might exist in some repositories.

Ai, Jiahe; Chen, Yingzi; Urquidi-Macdonald, Mirna; Macdonald, Digby D.

2008-09-01

106

Photoelectron spectroscopic studies of 5-halouracil anions  

NASA Astrophysics Data System (ADS)

The parent negative ions of 5-chlorouracil, UCl- and 5-fluorouracil, UF- have been studied using anion photoelectron spectroscopy in order to investigate the electrophilic properties of their corresponding neutral halouracils. The vertical detachment energies (VDE) of these anions and the adiabatic electron affinities (EA) of their neutral molecular counterparts are reported. These results are in good agreement with the results of previously published theoretical calculations. The VDE values for both UCl- and UF- and the EA values for their neutral molecular counterparts are much greater than the corresponding values for both anionic and neutral forms of canonical uracil and thymine. These results are consistent with the observation that DNA is more sensitive to radiation damage when thymine is replaced by halouracil. While we also attempted to prepare the parent anion of 5-bromouracil, UBr-, we did not observe it, the mass spectrum exhibiting only Br- fragments, i.e., 5-bromouracil apparently underwent dissociative electron attachment. This observation is consistent with a previous assessment, suggesting that 5-bromouracil is the best radio-sensitizer among these three halo-nucleobases.

Radisic, Dunja; Ko, Yeon Jae; Nilles, John M.; Stokes, Sarah T.; Sevilla, Michael D.; Rak, Janusz; Bowen, Kit H.

2011-01-01

107

Fluorescence spectroscopic studies of DNA dynamics  

SciTech Connect

Random solvent induced motions of DNA are manifest as nanosecond torsional oscillations of the helix backbone, nanosecond through millisecond bending deformations and overall rotational and translational diffusion of the polymer. Fluorescence spectroscopy is used to study this spectrum of DNA motions while ethidium monoazide was covalently bounded. The steady state fluorescence depolarization data indicate that the covalent monoazide/DNA complex exhibits internal motions characterized by an average angular amplitude of 26 degrees confirming reports of fast torsional oscillations in noncovalent ethidium bromide/DNA systems. Data obtained by use of a new polarized photobleaching recovery technique (FPR) reflect both the rotational dynamics of the polymer and the reversible photochemistry of the dye. To isolate the reorientational motion of the DNA, the FPR experiments were ran in two modes that differ only in the polarization of the bleaching light. A quotient function constructed from the data obtained in these two modes monitors only the rotational component of the FPR recovery. In specific applications those bending deformations of long DNA molecules that have characteristic relaxation times on the order of 100 microseconds have been resolved. A fluorescence correlation technique that relates fluctuations in particle number to center-of-mass motion was used to measure translational diffusion on coefficients of the plasmid PBR322 and a short oligomeric DNA. A theory that describes angular correlation in systems exhibiting cyclic, biologically directed reorientation and random Brownian rotation is developed.

Scalettar, B.A.

1987-04-01

108

Photoelectron spectroscopic studies of 5-halouracil anions  

SciTech Connect

The parent negative ions of 5-chlorouracil, UCl{sup -} and 5-fluorouracil, UF{sup -} have been studied using anion photoelectron spectroscopy in order to investigate the electrophilic properties of their corresponding neutral halouracils. The vertical detachment energies (VDE) of these anions and the adiabatic electron affinities (EA) of their neutral molecular counterparts are reported. These results are in good agreement with the results of previously published theoretical calculations. The VDE values for both UCl{sup -} and UF{sup -} and the EA values for their neutral molecular counterparts are much greater than the corresponding values for both anionic and neutral forms of canonical uracil and thymine. These results are consistent with the observation that DNA is more sensitive to radiation damage when thymine is replaced by halouracil. While we also attempted to prepare the parent anion of 5-bromouracil, UBr{sup -}, we did not observe it, the mass spectrum exhibiting only Br{sup -} fragments, i.e., 5-bromouracil apparently underwent dissociative electron attachment. This observation is consistent with a previous assessment, suggesting that 5-bromouracil is the best radio-sensitizer among these three halo-nucleobases.

Radisic, Dunja; Ko, Yeon Jae; Nilles, John M.; Stokes, Sarah T.; Bowen, Kit H. [Department of Chemistry, Johns Hopkins University, Baltimore, Maryland 21218 (United States); Sevilla, Michael D. [Department of Chemistry, Oakland University, Rochester, Michigan 48309 (United States); Rak, Janusz [Department of Chemistry, University of Gdansk, 80-952 Gdansk (Poland)

2011-01-07

109

Raman spectroscopic study of bacterial endospores.  

PubMed

Endospores and endospore-forming bacteria were studied by Raman spectroscopy. Raman spectra were recorded from Bacillus licheniformis LMG 7634 at different steps during growth and spore formation, and from spore suspensions obtained from diverse Bacillus and Paenibacillus strains cultured in different conditions (growth media, temperature, peroxide treatment). Raman bands of calcium dipicolinate and amino acids such as phenylalanine and tyrosine are more intense in the spectra of sporulating bacteria compared with those of bacteria from earlier phases of growth. Raman spectroscopy can thus be used to detect sporulation of cells by a characteristic band at 1,018 cm(-1) from calcium dipicolinate. The increase in amino acids could possibly be explained by the formation of small acid-soluble proteins that saturate the endospore DNA. Large variations in Raman spectra of endospore suspensions of different strains or different culturing conditions were observed. Next to calcium dipicolinate, tyrosine and phenylalanine, band differences at 527 and 638 cm(-1) were observed in the spectra of some of the B. sporothermodurans spore suspensions. These bands were assigned to the incorporation of cysteine residues in spore coat proteins. In conclusion, Raman spectroscopy is a fast technique to provide useful information about several spore components. PMID:17962923

De Gelder, Joke; Scheldeman, Patsy; Leus, Karen; Heyndrickx, Marc; Vandenabeele, Peter; Moens, Luc; De Vos, Paul

2007-12-01

110

Spectroscopic study of porphyrin-caffeine interactions.  

PubMed

The association between water-soluble porphyrins: 4,4',4?,4'''-(21 H,23 H-porphine-5,10,15,20-tetrayl)tetrakis-(benzoic acid) (H(2)TCPP), 5,10,15,20-tetrakis(4-sulfonatophenyl)-21 H,23 H-porphine (H(2)TPPS(4)), 5,10,15,20-tetrakis[4-(trimethylammonio)phenyl]-21 H,23 H-porphine tetra-p-tosylate (H(2)TTMePP), 5,10,15,20-tetrakis(1-methyl-4-pyridyl)-21 H,23 H-porphine tetra-p-tosylate (H(2)TMePyP), the Cu(II) complexes of H(2)TTMePP and H(2)TMePyP, as well as chlorophyll a with caffeine (1,3,7-trimethylxanthine) has been studied analysing their absorption and emission spectra in aqueous (or acetone in case of chlorophyll a) solution. During the titration by caffeine the porphyrins absorption spectra undergo the evolution - the bathochromic effect can be observed as well as the hypochromicity of the Soret maximum. The association constants were calculated using curve-fitting procedure (K(AC) of the order of magnitude of 10(3) mol(-1)). Whereas the emission spectra point at the presence of the fluorescence quenching effect testifying for the partial inactivation of the porphyrin molecule. The fluorescence quenching constants were calculated from Stern-Volmer plots. The results obtained show that caffeine can interact with water-soluble porphyrins and through formation of stacking complexes is able to quench their ability to emission. PMID:22763925

Makarska-Bialokoz, Magdalena

2012-11-01

111

Spectroscopic Flow and Ion Temperature Studies of a Large s FRC  

E-print Network

Spectroscopic Flow and Ion Temperature Studies of a Large s FRC C. D. Cothran,1, * J. Fung,1 M. R a radially sheared azimuthal component of J Ã? B. In contrast, fast high resolution spectroscopic measurements

Brown, Michael R.

112

Evaluation of Salt Influence on Sugar Consumption by Suspension Cells Based on Spectroscopic Analysis  

PubMed Central

The influence of metal salt on sugar consumption by suspension cells in food models constructed by a sugar and salt aqueous solution was investigated based on mid-infrared spectroscopic analysis. The contaminated suspension cells in the food model could be detected using the spectral feature change that measured the present spectrum subtracted in the initial spectrum. The cells were prepared for growth and although the cell did not grow under the induction period, the cell activation (start of sugar metabolism) was detected on the subtracted spectral behavior before the cell growth. The rough grasp of the spectral change behavior is useful for the high-throughput spectroscopic method to detect the contaminated cell activation. Furthermore, the detailed sugar consumption kinetics of the cells was also investigated based on the spectroscopic method. The kind of added salt in the food model influenced the cell activation and the potassium ions play an important role in the plant cells. The living cells activity in fresh food may act to prevent microbial contamination and to suppress the growth of the contaminated microorganism. Both the simple and detailed analyses based on the spectroscopic method presented in this study might be useful for risk management of food. PMID:24490105

Kameoka, Takaharu; Hashimoto, Atsushi

2013-01-01

113

Spectroscopic studies of protein folding: Linear and nonlinear methods  

PubMed Central

Although protein folding is a simple outcome of the underlying thermodynamics, arriving at a quantitative and predictive understanding of how proteins fold nevertheless poses huge challenges. Therefore, both advanced experimental and computational methods are continuously being developed and refined to probe and reveal the atomistic details of protein folding dynamics and mechanisms. Herein, we provide a concise review of recent developments in spectroscopic studies of protein folding, with a focus on new triggering and probing methods. In particular, we describe several laser-based techniques for triggering protein folding/unfolding on the picosecond and/or nanosecond timescales and various linear and nonlinear spectroscopic techniques for interrogating protein conformations, conformational transitions, and dynamics. PMID:22109973

Serrano, Arnaldo L; Waegele, Matthias M; Gai, Feng

2012-01-01

114

Surface gravity analysis of the NIRSPEC Brown Dwarf Spectroscopic Survey  

NASA Astrophysics Data System (ADS)

We present an analysis of J band spectra for over two hundred M, L, and T dwarfs obtained from the Brown Dwarf Spectroscopic Survey (BDSS) using NIRSPEC on the Keck II Telescope. This R~2000 sample includes spectra presented in McLean et al. (2003), as well as many new, unpublished spectra observed for the BDSS, more than doubling the size of the original survey. We determine surface gravity-sensitive spectral indices from the literature, which probe K I and FeH absorption, and we estimate uncertainties using a Monte Carlo iterative method. With these indices we characterize surface gravities of our targets in order to disentangle temperature and age of brown dwarfs and low mass stars of various masses.

Martin, Emily; McLean, Ian S.; Mace, Gregory N.; Logsdon, Sarah E.; Rice, Emily L.

2015-01-01

115

Spectroscopic and dynamical studies of highly energized small polyatomic molecules  

NASA Astrophysics Data System (ADS)

Stimulated emission pumping (SEP) spectroscopy was used on acetylene and on formyl radical. An attempt was made for pattern recognition based on statistics; a method was invented that combined CNPI (complete nuclear permutation-inversion) group theory and SCC (spectral cross-correlation). But the direction away from statistical pattern recognition back to traditional spectroscopic pattern recognition was taken. Vibrational states and quantum numbers are discussed. For the formyl radical, the fluorescence excitation spectrum was recorded and a rotational analysis of the 0(sup 0)(sub 0) band performed.

116

Spectroscopic Study of Massive and Evolved Systems at z>3  

NASA Astrophysics Data System (ADS)

We present the results of our deep Keck/DEIMOS spectroscopic observation of massive and evolved galaxies at z>3 selected from deep HST/WFC3 observations by CANDELS and identified based on the strength of the Balmer break (Balmer Break Galaxies or BBGs). We spectroscopically confirm the existence of such systems at high redshifts. The very presence of these galaxies provides a significant challenge for scenarios of galaxy formation (e.g. CDM). We stack the spectra of the BBGs and compare it to the stacked spectrum of star forming Lyman Break Galaxies and Lyman Alpha Emitters at similar redshifts. The stacked spectrum of BBGs shows much stronger metal absorption features with equivalent widths that are several times larger than the LBG selected star forming systems. This seems to indicate that the passive systems are less dominated by outflows that are characteristics of star forming systems at high redshifts. Studying the photometrically derived properties of these systems we see that the spectroscopic trends agree well with the SED inferred age and SSFRs for this population.

Nayyeri, Hooshang; Mobasher, Bahram; Candels

2015-01-01

117

Effects of essential oil treatments on the secondary protein structure of Vicia faba: A mid-infrared spectroscopic study supported by two-dimensional correlation analysis  

NASA Astrophysics Data System (ADS)

In this study we investigated the effects of essential oil treatments on the secondary protein structure of the Vicia faba roots, a bioindicator plant, in order to obtain information for the potential allelopathic uses of these oils as alternative to the use of pesticides in agriculture. We tested two mixtures of essential oils consisting of Tween 20-emulsions of tea tree oil (TTO) and Tween 20-emulsion of Clove and Rosemary (GARROM) essential oils respectively at three different oil concentrations each. The molecular modifications caused in Vicia faba by exposure to oil emulsions were investigated by FTIR spectroscopy in diffuse reflectance (DRIFT) mode. We considered the specific Amide I, Amide II and Amide VI bands by ordinary and second derivative spectroscopy and the results showed that both Tween 20-emulsion of GARROM and Tween 20-emulsion of TTO oils cause transitions among the secondary (?-helix, ?-sheet and ?-turn) structures with in addition the appearance of random coil structures in exposed samples. The Amide VI bands, placed between 500 and 600 cm-1, confirmed the structural transitions observed for the Amide I bands. In addition we observed the presence of a protein oxidation effect for TTO treated samples, oxidation which resulted negligible instead for the GARROM oil samples. At last, FTIR spectra were also submitted to two-dimensional correlation analysis (2DCORR) and double two-dimensional correlation analysis (D2DCORR); the results confirmed the different effects caused by the two typologies of essential oils on the secondary protein structures of Vicia faba roots.

Mecozzi, Mauro; Sturchio, Elena

2015-02-01

118

Preparation, characterization, spectroscopic (FT-IR, FT-Raman, UV and visible) studies, optical properties and Kubo gap analysis of In2O3 thin films  

NASA Astrophysics Data System (ADS)

Indium oxide (In2O3) thin films are successfully deposited on microscopic glass substrate at different temperatures by spray pyrolysis technique using Indium acetate as precursor solution. The physical properties of these films are characterized by XRD, SEM, AFM, UV-visible, PL and Photo acoustic measurements. XRD analysis revealed that the films are polycrystalline in nature having cubic crystal structure with a preferred grain orientation along (2 2 2) plane. The average transmittance in the visible region is found to vary from 60% to 93% depending upon the substrate temperature. The complete vibrational analysis has been carried out and the optimized parameters are calculated using HF and DFT (LSDA, B3LYP and B3PW91) methods with 3-21G(d,p) basis set for In2O3. The fundamental frequencies are calculated and assigned according to the experimental frequencies. Furthermore, 13C NMR and 1H NMR chemical shifts are calculated by using the gauge independent atomic orbital (GIAO) technique with HF/B3LYP/B3PW91 methods on same basis set. A study of the electronic properties; absorption wavelengths, excitation energy, dipole moment, Kubo gap (HOMO and LUMO) and frontier molecular orbital energies, are performed by HF and DFT methods. Besides frontier molecular orbitals (FMO), molecular electrostatic potential (MEP) is executed. The thermodynamic properties (heat capacity, entropy, and enthalpy) of the compound are calculated in gas phase.

Jothibas, M.; Manoharan, C.; Ramalingam, S.; Dhanapandian, S.; Johnson Jeyakumar, S.; Bououdina, M.

2013-10-01

119

Quantum mechanical study of the structure and spectroscopic (FTIR, FT-Raman), first-order hyperpolarizability and NBO analysis of 1,2-benzoxazol-3-ylmenthane sulfonamide.  

PubMed

Fourier transform infrared (FTIR) and FT-Raman spectra of 1,2-benzoxazol-3-ylmenthane sulfonamide in the solid phase were recorded and analyzed. The molecular geometry, vibrational frequencies, infrared intensities, Raman activities and atomic charges were calculated using HF and density functional theory calculation (B3LYP) with standard 6-31G(d, p) basis set. Complete vibrational assignment and analysis of the fundamental modes of the compound were carried out using the observed FTIR and FT-Raman spectra. The thermodynamic functions of the title compound were also performed. Stability of the molecule arising from hyper-conjugative interactions, charge delocalization has been analyzed using natural bond orbital (NBO) analysis. The dipole moment (?), polarizability (?) and the hyperpolarizability (?) values of the molecule has been computed. Potential Energy Distribution (PED) were computed for the assignment of unambiguous vibrational fundamental modes. UV-vis spectrum of the compound was also recorded. The theoretical electronic absorption spectra have been calculated by TD-DFT/B3LYP using 6-31G(d,p) basis set. The HOMO and LUMO energy gap reveals that the chemical activity of the molecule. The molecular orbital contributions were studied by density of energy states (DOSs). Thermodynamic properties (heat capacity, entropy and enthalpy) of the title compound at different temperatures were calculated. Finally, simulated FTIR and FT-Raman spectra of 1,2-benzoxazol-3-ylmenthane sulfonamide showed good agreement with the observed spectra. PMID:24691375

Muthu, S; Ramachandran, G; Isac Paulraj, E; Swaminathan, T

2014-07-15

120

Synthesis, spectroscopic characterization, thermal analysis and electrical conductivity studies of Mg(II), Ca(II), Sr(II) and Ba(II) vitamin B2 complexes  

NASA Astrophysics Data System (ADS)

Riboflavin (RF) complexes of Mg(II), Ca(II), Sr(II) and Ba(II) were successfully synthesized. Structures of metal complexes obtained were confirmed and characterized by elemental analysis, molar conductance, and infrared spectra. DC electrical conductivity measurements indicated that the alkaline earth metal (II) complexes of RF ligand are non-electrolytes. Elemental analysis of chelates suggest that the metal(II) ligand ratio is 1:2 with structure formula as [M(RF) 2( X) 2]· nH 2O. Infrared assignments clearly show that RF ligand coordinated as a bidentate feature through azomethine nitrogen of pyrazine ring and C dbnd O of pyrimidine-2,4-dione. Thermal analyses of Mg(II), Ca(II), Sr(II) and Ba(II) complexes were investigated using (TG/DSC) under atmospheric nitrogen between 30 and 800 °C. The surface morphology of the complexes was studied by SEM. The electrical conductivities of RF and its metal complexes were also measured with DC electrical conductivity in the temperature range from room to 483 K.

Refat, Moamen S.; Moussa, Mohamed A. A.; Mohamed, Soha F.

2011-05-01

121

Time Resolved Photometric and Spectroscopic Analysis of Chemically Peculiar Stars  

NASA Astrophysics Data System (ADS)

Here we present the report on the ``Nainital-Cape survey'' research project aiming to search for and study the pulsational variability of main-sequence chemically peculiar (CP) stars. For this study, the time-series photometric observations of the sample stars were carried out at the 1.04 m ARIES telescope (India), while the high-resolution spectroscopic and spectro-polarimetric observations were carried out at the the 6.0 m Russian telescope. Under this project, we have recently found clear evidence of photometric variability in the Am star HD 73045, which is likely to be pulsating in nature with a period of about 36 min, hence adding a new member to the family of the ? Scuti pulsating variables that have peculiar abundances.

Joshi, Santosh; Joshi, Gireesh C.; Joshi, Y. C.; Aggrawal, Rahul

2015-01-01

122

Spectroscopic and dynamical studies of highly energized small polyatomic molecules  

SciTech Connect

The authors have initiated a program to perform spectroscopic and dynamic studies of small molecules. Large amplitude motions in excited acetylene were discussed along with plans to record the dispersed fluorescence (DF) and the stimulated emission pumping (SEP) spectra. SEP spectra were reported for the formyl radical. A Fourier transform spectrometer was discussed with respect to its ability to probe the structure of radicals. This instrument is capable of performing studies using various techniques such as magnetic rotation spectroscopy and sub-Doppler sideband-OODR Zeman (SOODRZ) spectroscopy.

Field, R.W.; Silbey, R.J. [Massachusetts Institute of Technology, Cambridge (United States)

1993-12-01

123

Effects of essential oil treatments on the secondary protein structure of Vicia faba: a mid-infrared spectroscopic study supported by two-dimensional correlation analysis.  

PubMed

In this study we investigated the effects of essential oil treatments on the secondary protein structure of the Vicia faba roots, a bioindicator plant, in order to obtain information for the potential allelopathic uses of these oils as alternative to the use of pesticides in agriculture. We tested two mixtures of essential oils consisting of Tween 20-emulsions of tea tree oil (TTO) and Tween 20-emulsion of Clove and Rosemary (GARROM) essential oils respectively at three different oil concentrations each. The molecular modifications caused in Vicia faba by exposure to oil emulsions were investigated by FTIR spectroscopy in diffuse reflectance (DRIFT) mode. We considered the specific Amide I, Amide II and Amide VI bands by ordinary and second derivative spectroscopy and the results showed that both Tween 20-emulsion of GARROM and Tween 20-emulsion of TTO oils cause transitions among the secondary (?-helix, ?-sheet and ?-turn) structures with in addition the appearance of random coil structures in exposed samples. The Amide VI bands, placed between 500 and 600 cm(-1), confirmed the structural transitions observed for the Amide I bands. In addition we observed the presence of a protein oxidation effect for TTO treated samples, oxidation which resulted negligible instead for the GARROM oil samples. At last, FTIR spectra were also submitted to two-dimensional correlation analysis (2DCORR) and double two-dimensional correlation analysis (D2DCORR); the results confirmed the different effects caused by the two typologies of essential oils on the secondary protein structures of Vicia faba roots. PMID:25203214

Mecozzi, Mauro; Sturchio, Elena

2015-02-25

124

How specific Raman spectroscopic models are: a comparative study between different cancers  

NASA Astrophysics Data System (ADS)

Optical spectroscopic methods are being contemplated as adjunct/ alternative to existing 'Gold standard' of cancer diagnosis, histopathological examination. Several groups are actively pursuing diagnostic applications of Ramanspectroscopy in cancers. We have developed Raman spectroscopic models for diagnosis of breast, oral, stomach, colon and larynx cancers. So far, specificity and applicability of spectral- models has been limited to particular tissue origin. In this study we have evaluated explicitly of spectroscopic-models by analyzing spectra from already developed spectralmodels representing normal and malignant tissues of breast (46), cervix (52), colon (25), larynx (53), and oral (47). Spectral data was analyzed by Principal Component Analysis (PCA) using scores of factor, Mahalanobis distance and Spectral residuals as discriminating parameters. Multiparametric limit test approach was also explored. The preliminary unsupervised PCA of pooled data indicates that normal tissue types were always exclusive from their malignant counterparts. But when we consider tissue of different origin, large overlap among clusters was found. Supervised analysis by Mahalanobis distance and spectral residuals gave similar results. The 'limit test' approach where classification is based on match / mis-match of the given spectrum against all the available spectra has revealed that spectral models are very exclusive and specific. For example breast normal spectral model show matches only with breast normal spectra and mismatch to rest of the spectra. Same pattern was seen for most of spectral models. Therefore, results of the study indicate the exclusiveness and efficacy of Raman spectroscopic-models. Prospectively, these findings might open new application of Raman spectroscopic models in identifying a tumor as primary or metastatic.

Singh, S. P.; Kumar, K. Kalyan; Chowdary, M. V. P.; Maheedhar, K.; Krishna, C. Murali

2010-02-01

125

Spectroscopic investigation (FT-IR, FT-Raman and SERS), vibrational assignments, HOMO-LUMO analysis and molecular docking study of Opipramol.  

PubMed

FT-IR and FT-Raman spectra of Opipramol were recorded and analyzed. SERS spectrum was recorded in silver colloid. The vibrational wave numbers were computed using DFT quantum chemical calculations. The data obtained from wave number calculations are used to assign vibrational bands obtained in infrared and Raman spectra as well as in SERS of the studied molecule. Potential energy distribution was done using GAR2PED program. The geometrical parameters (DFT) of the title compound are in agreement with the XRD results. The presence of CH2 stretching modes in the SERS spectrum indicates the close of piperazine ring with the metal surface and the interaction of the silver surface with this moiety. NBO analysis, HOMO-LUMO, first hyperpolarizability and molecular electrostatic potential results are also reported. The inhibitor Opipramol forms a stable complex with P4502C9 as is evident from the ligand-receptor interactions and a -9.0kcal/mol docking score and may be an effective P4502C9 inhibitor if further biological explorations are carried out. PMID:25240828

Mary, Y Sheena; Panicker, C Yohannan; Kavitha, C N; Yathirajan, H S; Siddegowda, M S; Cruz, Sandra M A; Nogueira, Helena I S; Al-Saadi, Abdulaziz A; Van Alsenoy, Christian; War, Javeed Ahmad

2015-02-25

126

Spectroscopic investigation (FT-IR, FT-Raman and SERS), vibrational assignments, HOMO-LUMO analysis and molecular docking study of Opipramol  

NASA Astrophysics Data System (ADS)

FT-IR and FT-Raman spectra of Opipramol were recorded and analyzed. SERS spectrum was recorded in silver colloid. The vibrational wave numbers were computed using DFT quantum chemical calculations. The data obtained from wave number calculations are used to assign vibrational bands obtained in infrared and Raman spectra as well as in SERS of the studied molecule. Potential energy distribution was done using GAR2PED program. The geometrical parameters (DFT) of the title compound are in agreement with the XRD results. The presence of CH2 stretching modes in the SERS spectrum indicates the close of piperazine ring with the metal surface and the interaction of the silver surface with this moiety. NBO analysis, HOMO-LUMO, first hyperpolarizability and molecular electrostatic potential results are also reported. The inhibitor Opipramol forms a stable complex with P4502C9 as is evident from the ligand-receptor interactions and a -9.0 kcal/mol docking score and may be an effective P4502C9 inhibitor if further biological explorations are carried out.

Mary, Y. Sheena; Panicker, C. Yohannan; Kavitha, C. N.; Yathirajan, H. S.; Siddegowda, M. S.; Cruz, Sandra M. A.; Nogueira, Helena I. S.; Al-Saadi, Abdulaziz A.; Van Alsenoy, Christian; War, Javeed Ahmad

2015-02-01

127

Quantum mechanical, spectroscopic studies (FT-IR, FT-Raman, NMR, UV) and normal coordinates analysis on 3-([2-(diaminomethyleneamino) thiazol-4-yl] methylthio)-N'-sulfamoylpropanimidamide  

NASA Astrophysics Data System (ADS)

Famotidine (3-([2-(diaminomethyleneamino) thiazol-4-yl] methylthio)-N'-sulfamoylpropanimidamide) is a histamine H2-receptor antagonist that inhibits stomach acid production, and it is commonly used in the treatment of peptic ulcer disease (PUD) and gastroesophageal reflux disease (GERD/GORD). Quantum chemical calculations of the equilibrium geometry of famotidine in the ground state were carried out using density functional theory (DFT/B3LYP) with the 6-311G(d,p) basis set. In addition, harmonic vibrational frequencies, infrared intensities and Raman activities were calculated at the same level of theory. A detailed interpretation of the infrared and Raman spectrum of the drug is also reported. Theoretical simulations of the FT-IR, and FT-Raman spectra of the title compound have been calculated. Good correlations between the experimental 1H and 13C NMR chemical shifts and calculated GIAO shielding tensors were found. The results of the energy and oscillator strength calculations by time-dependent density functional theory (TD-DFT) supplement the experimental findings. Total and partial density of state (TDOS and PDOS) and also overlap population density of state (COOP or OPDOS) diagrams analysis were presented. The dipole moment, linear polarizability and first order hyperpolarizability values were also computed. The linear polarizability and first order hyperpolarizabilities of the studied molecule indicate that the compound is a good candidate for nonlinear optical materials.

Muthu, S.; Uma Maheswari, J.; Sundius, Tom

2013-05-01

128

Continuous spectroscopic analysis of vanadous and vanadic ions  

SciTech Connect

Spectroscopic methods were investigated for the determination of vanadium ions in aqueous solutions arising in the production of vanadium (11) formate and its use in the LOMI (Low Oxidation-state Metal Ion) process for the chemical decontamination of systems in nuclear power plants. In the LOMI process, a dilute solution of vanadous formate and picolinic acid is used. The vanadous formate n reduces metal oxides in the scale on the equipment, causing the scale to break up and become suspended. The picolinic acid chelates these materials and makes them soluble. During the decontamination the progress is followed by analyses of the metal ions and of the radioactivity. When the values stop increasing, the decontamination is terminated. At present, it cannot be determined if the values are no longer changing due to all the scale being removed or due to the vanadous ion being spent. Infrared and ultraviolet-visible analysis were investigated as the means of analyzing for vanadium species. It was found that the complex formed by V(II) with picolinic acid could be used for colorimetric analysis for V(II) in the range of 0 {minus} 0.011 moles/liter, which encompasses the concentration range used in the LOMI process. The findings will be used to develop an on-line instrument for continuously monitoring V(II) during decontamination.

Bishop, J.V.; Dutcher, R.A.; Fisher, M.S.; Kottle, S.; Stowe, R.A. [Omni Tech International Ltd., Midland, MI (United States)

1993-10-01

129

Conformational analysis, spectroscopic study (FT-IR, FT-Raman, UV, 1H and 13C NMR), molecular orbital energy and NLO properties of 5-iodosalicylic acid  

NASA Astrophysics Data System (ADS)

In this study, 5-iodosalicylic acid (5-ISA, C7H5IO3) is structurally characterized by FT-IR, FT-Raman, NMR and UV spectroscopies. There are eight conformers, Cn, n = 1-8 for this molecule therefore the molecular geometry for these eight conformers in the ground state are calculated by using the ab-initio density functional theory (DFT) B3LYP method approach with the aug-cc-pVDZ-PP basis set for iodine and the aug-cc-pVDZ basis set for the other elements. The computational results identified that the most stable conformer of 5-ISA is the C1 form. The vibrational spectra are calculated DFT method invoking the same basis sets and fundamental vibrations are assigned on the basis of the total energy distribution (TED) of the vibrational modes, calculated with scaled quantum mechanics (SQM) method with PQS program. Total density of state (TDOS) and partial density of state (PDOS) and also overlap population density of state (COOP or OPDOS) diagrams analysis for C1 conformer were calculated using the same method. The energy and oscillator strength are calculated by time-dependent density functional theory (TD-DFT) results complement with the experimental findings. Besides, charge transfer occurring in the molecule between HOMO and LUMO energies, frontier energy gap, molecular electrostatic potential (MEP) are calculated and presented. The NMR chemical shifts (1H and 13C) spectra are recorded and calculated using the gauge independent atomic orbital (GIAO) method. Mulliken atomic charges of the title molecule are also calculated, interpreted and compared with salicylic acid. The optimized bond lengths, bond angles and calculated NMR and UV, vibrational wavenumbers showed the best agreement with the experimental results.

Karaca, Caglar; Atac, Ahmet; Karabacak, Mehmet

2015-02-01

130

Quantum mechanical study and spectroscopic (FT-IR, FT-Raman, UV-Visible) study, potential energy surface scan, Fukui function analysis and HOMO-LUMO analysis of 3-tert-butyl-4-methoxyphenol by DFT methods.  

PubMed

This study represents an integral approach towards understanding the electronic and structural aspects of 3-tert-butyl-4-methoxyphenol (TBMP). Fourier-transform Infrared (FT-IR) and Fourier-transform Raman (FT-Raman) spectra of TBMP was recorded in the region 4000-400 cm(-1) and 3500-100 cm(-1), respectively. The molecular structures, vibrational wavenumbers, infrared intensities and Raman activities were calculated using DFT (B3LYP and LSDA) methods using 6-311++G (d,p) basis set. The most stable conformer of TBMP was identified from the computational results. The assignments of vibrational spectra have been carried out with the help of normal co-ordinate analysis (NCA) following the scaled quantum mechanical force field (SQMFF) methodology. The first order hyperpolarizability (?0) and related properties (?, ?0 and ??) of TBMP have been discussed. The stability and charge delocalization of the molecule was studied by Natural Bond Orbital (NBO) analysis. UV-Visible spectrum and effects of solvents have been discussed and the electronic properties such as HOMO and LUMO energies were determined by time-dependent TD-DFT approach with B3LYP/6-311++G (d,p) level of theory. The molecule orbital contributions are studied by density of energy states (DOSs). The reactivity sites are identified by mapping the electron density into electrostatic potential surface (MEP). Mulliken analysis of atomic charges is also calculated. The thermodynamic properties at different temperatures were calculated, revealing the correlations between standard heat capacities, standard entropy and standard enthalpy changes with temperatures. Global hardness, global softness, global electrophilicity and ionization potential of the title compound are determined. PMID:24813291

Saravanan, S; Balachandran, V

2014-09-15

131

Quantum mechanical study and spectroscopic (FT-IR, FT-Raman, UV-Visible) study, potential energy surface scan, Fukui function analysis and HOMO-LUMO analysis of 3-tert-butyl-4-methoxyphenol by DFT methods  

NASA Astrophysics Data System (ADS)

This study represents an integral approach towards understanding the electronic and structural aspects of 3-tert-butyl-4-methoxyphenol (TBMP). Fourier-transform Infrared (FT-IR) and Fourier-transform Raman (FT-Raman) spectra of TBMP was recorded in the region 4000-400 cm-1 and 3500-100 cm-1, respectively. The molecular structures, vibrational wavenumbers, infrared intensities and Raman activities were calculated using DFT (B3LYP and LSDA) methods using 6-311++G (d,p) basis set. The most stable conformer of TBMP was identified from the computational results. The assignments of vibrational spectra have been carried out with the help of normal co-ordinate analysis (NCA) following the scaled quantum mechanical force field (SQMFF) methodology. The first order hyperpolarizability (?0) and related properties (?, ?0 and ??) of TBMP have been discussed. The stability and charge delocalization of the molecule was studied by Natural Bond Orbital (NBO) analysis. UV-Visible spectrum and effects of solvents have been discussed and the electronic properties such as HOMO and LUMO energies were determined by time-dependent TD-DFT approach with B3LYP/6-311++G (d,p) level of theory. The molecule orbital contributions are studied by density of energy states (DOSs). The reactivity sites are identified by mapping the electron density into electrostatic potential surface (MEP). Mulliken analysis of atomic charges is also calculated. The thermodynamic properties at different temperatures were calculated, revealing the correlations between standard heat capacities, standard entropy and standard enthalpy changes with temperatures. Global hardness, global softness, global electrophilicity and ionization potential of the title compound are determined.

Saravanan, S.; Balachandran, V.

2014-09-01

132

Photometric and Spectroscopic Analysis for the Determination of Physical Parameters of an Eclipsing Binary Star System  

NASA Astrophysics Data System (ADS)

A binary star system is a pair of stars that are bound together by gravity. Most of the stars that we see in the night sky are members of multiple star systems. A system of stars where one star passes in front of the other (as observed from Earth) on a periodic basis is called an eclipsing binary. Eclipsing binaries can have very short rotational periods and in all cases these pairs of stars are so far away that they can only be resolved from Earth as a single point of light. The interaction of the two stars serves to produce physical phenomena that can be observed and used to study stellar properties. By careful data collection and analysis is it possible for an amateur astronomer using commercial, low cost equipment (including a home built spectroscope) to gather photometric (brightness versus time) and spectroscopic (brightness versus wavelength) data, analyze the data, and calculate the physical properties of a binary star system? Using a CCD camera, tracking mount and telescope photometric data of BB Pegasi was collected and a light curve produced. 57 Cygni was also studied using a spectroscope, tracking mount and telescope to prove that Doppler shift of Hydrogen Balmer absorption lines can be used to determine radial velocity. The orbital period, orbital velocity, radius of each star, separation of the two stars and mass of each star was calculated for the eclipsing binary BB Pegasi using photometric and spectroscopic data and Kepler’s 3rd Law. These data were then compared to published data. By careful use of consumer grade astronomical equipment it is possible for an amateur astronomer to determine an array of physical parameters of a distant binary star system from a suburban setting.

Reid, Piper

2013-01-01

133

DFT electronic structure calculations, spectroscopic studies, and normal coordinate analysis of 2-[(5-nitro-1,3-thiazol-2-yl)carbamoyl]phenyl acetate.  

PubMed

The solid phase FTIR and FT-Raman spectra of 2-[(5-nitro-1,3-thiazol-2-yl)carbamoyl]phenyl acetate (25N2LCPA) have been recorded 450-4000cm(-1) and 100-4000cm(-1) respectively. The normal coordinate analysis was carried out to confirm the precision of the assignments. DFT calculations have been performed giving energies, optimized structures, harmonic vibrational frequencies and IR intensities. The structure of the molecule was optimized and the structural characteristics were determined by density functional theory (DFT) using B3LYP method with 6-31+G(d,p) basis set. The detailed interpretation of the vibrational spectra has been carried out with aid of normal coordinate analysis (NCA) following the scaled quantum mechanical force field methodology. The Vibrational frequencies are calculated in the above method and are compared with experimental frequencies which yield good agreement between observed and calculated frequencies. Stability of the molecule arising from hyper conjugative interactions, charge delocalization has been analyzed using natural bond orbital (NBO) analysis. In addition, Frontiers molecular orbital and molecular electrostatic potential were computed by using Density Functional Theory (DFT) B3LYP/6-31+G(d,p) basis set. The calculated HOMO and LUMO energies show that charge transfer occurs in the molecule. PMID:25544190

Muthu, S; Elamuruguporchelvi, E; Varghese, Anitha

2015-03-01

134

Novel dipodal Schiff base compounds: Synthesis, characterization and spectroscopic studies  

NASA Astrophysics Data System (ADS)

Two novel dipodal Schiff base compounds 1,2-benzyloxy-bis-[2-(benzylideneamino)phenol, L1 and 1,2-benzyloxy-bis[3-(benzylideneamino)pyridine], L2 were synthesized. Their sensing actions were confirmed by UV-Vis absorbance and emission spectroscopic studies in presence of Cr(III), Mn(II), Fe(III), Co(II), Ni(II), Cu(II), Zn(II), Sn(II), Cd(II) and Pb(II) in methanol medium (1 × 10-4 M). It was found that the dipodal compounds can selectively bind to Cu(II) and Pb(II) metal ions with a significant change in its emission and absorption spectra, while the addition of other metal ions (Cr(III), Mn(II), Fe(III), Co(II), Ni(II), Cu(II), Zn(II), Sn(II), Cd(II) and Pb(II)) produces insignificant or minor changes. The host-guest complexes formed were determined by Job's plot method. As a chemosensor, L1 and L2 dipodal Schiff base compounds shows a specific selectivity towards Cu(II) and Pb(II) ions in according to all spectroscopic data.

Obali, Aslihan Yilmaz; Ucan, Halil Ismet

2015-02-01

135

Vibrational spectroscopic studies, normal co-ordinate analysis, first order hyperpolarizability, HOMO-LUMO of midodrine by using density functional methods  

NASA Astrophysics Data System (ADS)

The FTIR (4000-400 cm-1), FT-Raman (4000-100 cm-1) and UV-Visible (400-200 nm) spectra of midodrine were recorded in the condensed state. The complete vibrational frequencies, optimized geometry, intensity of vibrational bands and atomic charges were obtained by using Density Functional Theory (DFT) with the help of 6-311++G(d,p) basis set. The first order hyperpolarizability (?) and related properties (?, ? and ??) of this molecular system were calculated by using DFT/6-311++G(d,p) method based on the finite-field approach. The assignments of the vibrational spectra have been carried out with the help of Normal Co-ordinate Analysis (NCA) following the scaled quantum mechanical force methodology. Stability of the molecule arising from hyper conjugative interactions, charge delocalization has been analyzed using NBO analysis. From the recorded UV-Visible spectrum, the electronic properties such as excitation energies, oscillator strength and wavelength are calculated by DFT in water and gas methods using 6-311++G(d,p) basis set. The calculated HOMO and LUMO energies confirm that charge transfer occurs within the molecule. Besides MEP, NLO and thermodynamic properties were also calculated and interpreted. The electron density-based local reactivity descriptor such as Fukui functions was calculated to explain the chemical selectivity or reactivity site in midodrine.

Shahidha, R.; Al-Saadi, Abdulaziz A.; Muthu, S.

2015-01-01

136

Vibrational spectroscopic studies, normal co-ordinate analysis, first order hyperpolarizability, HOMO-LUMO of midodrine by using density functional methods.  

PubMed

The FTIR (4000-400 cm(-1)), FT-Raman (4000-100 cm(-1)) and UV-Visible (400-200 nm) spectra of midodrine were recorded in the condensed state. The complete vibrational frequencies, optimized geometry, intensity of vibrational bands and atomic charges were obtained by using Density Functional Theory (DFT) with the help of 6-311++G(d,p) basis set. The first order hyperpolarizability (?) and related properties (?, ? and ??) of this molecular system were calculated by using DFT/6-311++G(d,p) method based on the finite-field approach. The assignments of the vibrational spectra have been carried out with the help of Normal Co-ordinate Analysis (NCA) following the scaled quantum mechanical force methodology. Stability of the molecule arising from hyper conjugative interactions, charge delocalization has been analyzed using NBO analysis. From the recorded UV-Visible spectrum, the electronic properties such as excitation energies, oscillator strength and wavelength are calculated by DFT in water and gas methods using 6-311++G(d,p) basis set. The calculated HOMO and LUMO energies confirm that charge transfer occurs within the molecule. Besides MEP, NLO and thermodynamic properties were also calculated and interpreted. The electron density-based local reactivity descriptor such as Fukui functions was calculated to explain the chemical selectivity or reactivity site in midodrine. PMID:25011041

Shahidha, R; Al-Saadi, Abdulaziz A; Muthu, S

2015-01-01

137

Impedance Spectroscopic Studies on Lead Based Perovskite Materials  

Microsoft Academic Search

Impedance spectroscopic measurements were carried out on lead based ferroelectric ceramics, namely PZT, PLZT and PMN-PT, in the frequency range of 0.1 Hz–1 MHz. Spectroscopic plots showed broad peaks, and are found to shift towards higher frequency side. Apart from this, both Z? and M? spectroscopic peaks are found to coincide almost in the same frequency region. This indicates approximated-Debye

N. V. Prasad; M. Chandra Sekhar; G. S. Kumar

2008-01-01

138

Vibrational spectroscopic (FTIR and FT Raman) studies, first order hyperpolarizabilities and HOMO, LUMO analysis of p-toluenesulfonyl isocyanate using ab initio HF and DFT methods.  

PubMed

The Fourier transform infrared (FTIR) and FT Raman spectra of p-toluenesulfonyl isocyanate (p-tosyl isocyanate) have been measured. The molecular geometry, vibrational frequencies, infrared intensities, Raman activities and atomic charges have been calculated by using ab initio HF and density functional theory calculation (B3LYP) with 6-311+G(d,p) basis set. Complete vibrational assignment and analysis of the fundamental modes of the compound were carried out using the observed FTIR and FT Raman data. The thermodynamic functions of the title compound were also performed with the aid of HF/6-311+G(d,p) and B3LYP/6-311+G(d,p) levels of theory. Simulated FTIR and FT Raman spectra for p-tosyl isocyanate showed good agreement with the observed spectra. The calculated HOMO and LUMO energies show that charge transfer occurs within the molecule. The dipole moment (?), polarizability (?) and the hyperpolarizability (?) values of the investigated molecule have been computed using HF and B3LYP methods. PMID:21795105

Parimala, K; Balachandran, V

2011-10-15

139

DFT studies on antioxidant mechanisms, electronic properties, spectroscopic (FT-IR and UV) and NBO analysis of C-glycosyl flavone, an isoorientin  

NASA Astrophysics Data System (ADS)

The relationship between structure and electronic properties of isoorientin, a C-glycoside flavone is investigated to relate its radical scavenging activity using molecular descriptors. To elucidate the antioxidant activity of polyphenolics, three mechanisms namely hydrogen atom transfer (HAT), single electron transfer-proton transfer (SET-PT) and sequential proton-loss electron-transfer (SPLET) are employed. In gas-phase, Osbnd H bond dissociation enthalpies (BDE), ionization potential (IP), proton dissociation enthalpies (PDE), proton affinity (PA) and electron transfer enthalpy (ETE) are computed and correlated relevant to antioxidant potency of the title compound employing DFT/6-311G(d,p) protocol. The theoretically simulated FT-IR and the UV-visible absorption spectra have been compared with the experimental data. Based on the absorbed UV spectra and TD-DFT calculations, assignment of the absorption bands are carried out. In addition, formation of intramolecular hydrogen bond and most possible interaction sites are explained by using natural bond orbital (NBO) analysis.

Deepha, V.; Praveena, R.; Sadasivam, K.

2015-02-01

140

Fourier-Transform Infrared Spectroscopic Analysis Is a Powerful Tool for Studying the Dynamic Changes in Staphylococcus aureus Small-Colony Variants  

PubMed Central

Infections due to small-colony variants (SCVs) of Staphylococcus aureus in patients with chronic and recurrent infections are an emerging problem; however, studies with this subpopulation are hampered by the fact that SCVs may exhibit unstable phenotypes, making them difficult to study, particularly in broth media. In this study, two S. aureus sets comprising the (i) normal and the (ii) SCV phenotype (clonal with normal phenotype) recovered from clinical specimens, as well as (iii) corresponding site-directed mutants displaying the SCV phenotype (knockout of hemB) and (iv) their complemented mutants were examined by Fourier-transform infrared (FTIR) spectroscopy. Phenotypes were defined on solid and in broth media. Using first-derivative infrared spectra to calculate spectral distances, hierarchical clustering based on spectral information resulted in a dendrogram with clear discrimination between SCV and normal phenotypes. The SCVs gave an FTIR fingerprint that was easily recognizable and that was much closer to other SCVs than to their parent strains. This technique offers for the first time a noninvasive approach to investigate dynamic processes of reversion of SCVs to the normal phenotype and vice versa. Thus, FTIR spectroscopy allowed a rapid and reproducible tool for the examination of different subpopulations of S. aureus on solid and in broth media for diagnostic and research purposes. PMID:16954260

Becker, Karsten; Laham, Nahed Al; Fegeler, Wolfgang; Proctor, Richard A.; Peters, Georg; von Eiff, Christof

2006-01-01

141

Spectroscopic, electronic structure and natural bond analysis of 2-aminopyrimidine and 4-aminopyrazolo[3,4-d]pyrimidine: A comparative study  

NASA Astrophysics Data System (ADS)

The FTIR and FT-Raman spectra of 2-aminopyrimidine (2-AP) and 4-aminopyrazolo[3,4-d]pyrimidine (4-APP) has been recorded in the region 4000-400 and 3500-100 cm-1, respectively. The tautomeric stability, optimized geometry, frequency and intensity of the vibrational bands of 2-AP and 4-APP were obtained by the DFT level using 6-31G(d) and 6-31G(d,p) basis sets. The harmonic vibrational frequencies were calculated and the scaled values have been compared with experimental FTIR and FT-Raman spectra. A detailed interpretation of the infrared and Raman spectra of 2-AP and 4-APP are also reported based on total energy distribution (TED). The observed and the calculated frequencies are found to be in good agreement. The experimental spectra also coincide satisfactorily with those of theoretically simulated spectra. The 1H and 13C NMR spectra have been simulated using the gauge independent atomic orbital (GIAO) method. The theoretical UV-Vis spectrum of the compound using CIS method and the electronic properties, such as HOMO and LUMO energies, were performed by time-dependent DFT (TD-DFT) approach. The calculated HOMO and LUMO energies show that charge transfer occurs within molecule. The first order hyperpolarizability (?0) of these novel molecular system and related properties (?, ?0 and ??) of 2-AP and 4-APP are calculated using DFT/6-31G(d) method on the finite-field approach. The Mulliken charges, the values of electric dipole moment (?) of the molecule were computed using DFT calculations. The change in electron density (ED) in the ?? antibonding orbitals and stabilization energies E(2) have been calculated by natural bond (NBO) analysis to give clear evidence of stabilization originating in the hyper conjugation of hydrogen-bonded interactions.

Prabavathi, N.; Nilufer, A.; Krishnakumar, V.; Akilandeswari, L.

2012-10-01

142

Spectroscopic, electronic structure and natural bond analysis of 2-aminopyrimidine and 4-aminopyrazolo[3,4-d]pyrimidine: a comparative study.  

PubMed

The FTIR and FT-Raman spectra of 2-aminopyrimidine (2-AP) and 4-aminopyrazolo[3,4-d]pyrimidine (4-APP) has been recorded in the region 4000-400 and 3500-100 cm(-1), respectively. The tautomeric stability, optimized geometry, frequency and intensity of the vibrational bands of 2-AP and 4-APP were obtained by the DFT level using 6-31G(d) and 6-31G(d,p) basis sets. The harmonic vibrational frequencies were calculated and the scaled values have been compared with experimental FTIR and FT-Raman spectra. A detailed interpretation of the infrared and Raman spectra of 2-AP and 4-APP are also reported based on total energy distribution (TED). The observed and the calculated frequencies are found to be in good agreement. The experimental spectra also coincide satisfactorily with those of theoretically simulated spectra. The (1)H and (13)C NMR spectra have been simulated using the gauge independent atomic orbital (GIAO) method. The theoretical UV-Vis spectrum of the compound using CIS method and the electronic properties, such as HOMO and LUMO energies, were performed by time-dependent DFT (TD-DFT) approach. The calculated HOMO and LUMO energies show that charge transfer occurs within molecule. The first order hyperpolarizability (?(0)) of these novel molecular system and related properties (?, ?(0) and ??) of 2-AP and 4-APP are calculated using DFT/6-31G(d) method on the finite-field approach. The Mulliken charges, the values of electric dipole moment (?) of the molecule were computed using DFT calculations. The change in electron density (ED) in the ?(?) antibonding orbitals and stabilization energies E(2) have been calculated by natural bond (NBO) analysis to give clear evidence of stabilization originating in the hyper conjugation of hydrogen-bonded interactions. PMID:22683558

Prabavathi, N; Nilufer, A; Krishnakumar, V; Akilandeswari, L

2012-10-01

143

Optical spectroscopic studies of two star forming regions  

NASA Astrophysics Data System (ADS)

The Rho Ophiuchi and Serpens molecular clouds are sites of low mass star formation. The goals of this study were to identify young stellar objects (YSOs) and estimate ages and masses in order to infer an initial mass function (IMF), investigate disk evolution, and determine the star-forming history. Optical spectroscopic surveys of an unbiased sample of candidate young stars have been completed. Optical images taken in different photometric bands were used to create color-magnitude diagrams from which sources were selected for spectroscopic observation. In combination with published data, 135 association members in Rho Ophiuchi and 63 association members plus 16 possible members in Serpens have been identified based on the presence of H-alpha in emission, lithium absorption, X-ray emission, a mid-infrared excess, and/or reflection nebulosity. Effective temperatures and bolometric luminosities were compared with theoretical tracks and isochrones for pre-main-sequence stars to estimate ages and masses. Both regions have similar median ages, supporting the idea that star formation is a relatively fast process. In Rho Ophiuchi, no age spread was found. In Serpens, an age spread of 1-5 Myrs was found; it could not be determined if this age spread was intrinsic or a result of contamination from foreground young stars. Consistent with these ages similar circumstellar disk frequencies were found. In Rho Ophiuchi, an IMF consistent with the field star IMF for YSOs with masses > 0.2 Msun was inferred. In Serpens, the IMF was in agreement with the field star IMF for M > Msun. Previous studies of these regions have been biased towards particular stages in the star formation process. This study has provided an unbiased sample of pre-main sequence objects, necessary to obtain a complete picture of star formation.

Erickson, Kristen Leilani

144

Molecular spectroscopic study for suggested mechanism of chrome tanned leather.  

PubMed

Collagen represents the structural protein of the extracellular matrix, which gives strength of hides and/or skin under tanning process. Chrome tan is the most important tanning agent all over the world. The methods for production of leather evolved over several centuries as art and engineering with little understanding of the underlying science. The present work is devoted to suggest the most probable mechanistic action of chrome tan on hide proteins. First the affect of Cr upon hide protein is indicated by the studied mechanical properties. Then the spectroscopic characterization of the hide protein as well as chrome tanned leather was carried out with Horizontal Attenuated Total Reflection (HATR) FT-IR. The obtained results indicate how the chromium can attached with the active sites of collagen. Molecular modeling confirms that chromium can react with amino as well as carboxylate groups. Four schemes were obtained to describe the possible interactions of chrome tan with hide proteins. PMID:22225606

Nashy, Elshahat H A; Osman, Osama; Mahmoud, Abdel Aziz; Ibrahim, Medhat

2012-03-01

145

Molecular spectroscopic study for suggested mechanism of chrome tanned leather  

NASA Astrophysics Data System (ADS)

Collagen represents the structural protein of the extracellular matrix, which gives strength of hides and/or skin under tanning process. Chrome tan is the most important tanning agent all over the world. The methods for production of leather evolved over several centuries as art and engineering with little understanding of the underlying science. The present work is devoted to suggest the most probable mechanistic action of chrome tan on hide proteins. First the affect of Cr upon hide protein is indicated by the studied mechanical properties. Then the spectroscopic characterization of the hide protein as well as chrome tanned leather was carried out with Horizontal Attenuated Total Reflection (HATR) FT-IR. The obtained results indicate how the chromium can attached with the active sites of collagen. Molecular modeling confirms that chromium can react with amino as well as carboxylate groups. Four schemes were obtained to describe the possible interactions of chrome tan with hide proteins.

Nashy, Elshahat H. A.; Osman, Osama; Mahmoud, Abdel Aziz; Ibrahim, Medhat

2012-03-01

146

Spectroscopic study of photo and thermal destruction of riboflavin  

NASA Astrophysics Data System (ADS)

Influence of temperature and light irradiation on the spectroscopic properties of aqueous solutions of riboflavin was studied using linear dichroism method, absorption and fluorescence spectroscopy. It was established that in a wide temperature range 290-423 K there is a decline of absorbance and fluorescence ability, which is explained by thermodestruction of riboflavin. It is shown that the proportion of molecules, which have undergone degradation, are in the range of 4-28%, and depends on the concentration and quantity of temperature effects. Introduction of hydrochloric and sulfuric acids, as well as different metal ions leads to an increase in the photostability of riboflavin solutions by 2-2.5 times. The observed phenomena are explained by the formation protonation form of riboflavin and a complex between the metal ions and oxygen atoms of the carbonyl group of riboflavin, respectively.

Astanov, Salikh; Sharipov, Mirzo Z.; Fayzullaev, Askar R.; Kurtaliev, Eldar N.; Nizomov, Negmat

2014-08-01

147

Absorption spectroscopic studies on gamma irradiated bismuth borosilicate glasses  

NASA Astrophysics Data System (ADS)

FT-IR spectroscopic measurements have been employed to investigate the structural changes in quaternary xBi2O3-15 Na2O-(70 - x) B2O3-15 SiO2 glass system with x = 5, 10, 15, 20 and 25 (mol%). The effect of gamma irradiation in the dose range of 0.1-60 kGy on the infrared absorption spectra of these glasses is also reported. The IR spectra of the prepared samples show characteristic bands related to the sharing of triangular and tetrahedral borate and silicate groups together with Bi-O groups. The effect of the heavy metal oxide Bi2O3 on the glass composition is also studied.

Kaur, Ravneet; Singh, Surinder; Pandey, O. P.

2013-10-01

148

A Spectroscopic-Based Laboratory Experiment for Protein Conformational Studies  

ERIC Educational Resources Information Center

This article describes a practical experiment for teaching basic spectroscopic techniques to introduce the topic of protein conformational change to students in the field of molecular biology, biochemistry, or structural biology. The spectroscopic methods employed in the experiment are absorbance, for protein concentration measurements, and…

Ramos, Carlos Henrique I.

2004-01-01

149

Diagnostic Chemical Analysis of Exhaled Human Breath Using a Novel Sub-Millimeter Spectroscopic Approach  

NASA Astrophysics Data System (ADS)

As many as 3000 chemicals are reported to be found in exhaled human breath. Many of these chemicals are linked to certain health conditions and environmental exposures. Present state of the art techniques used for analysis of exhaled human breath include mass spectrometry based methods, infrared spectroscopic sensors, electro chemical sensors and semiconductor oxide based testers. Some of these techniques are commercially available but are somewhat limited in their specificity and exhibit fairly high probability of false alarm. Here, we present the results of our most recent study which demonstrated a novel application of a terahertz high resolutions spectroscopic technique to the analysis of exhaled human breath, focused on detection of ethanol in the exhaled breath of a person which consumed an alcoholic drink. This technique possesses nearly ``absolute'' specificity and we demonstrated its ability to uniquely identify ethanol, methanol, and acetone in human breath. This project is now complete and we are looking to extend this method of chemical analysis of exhaled human breath to a broader range of chemicals in an attempt to demonstrate its potential for biomedical diagnostic purposes.

Fosnight, Alyssa M.; Moran, Benjamin L.; Branco, Daniela R.; Thomas, Jessica R.; Medvedev, Ivan R.

2013-06-01

150

Studies of Two Massive Eclipsing Double-lined Spectroscopic Binaries  

NASA Astrophysics Data System (ADS)

As part of an ongoing investigation into the spectroscopic variability of massive stars, we present preliminary results for two double-lined eclipsing binary systems, HD 130146 (VZ Cen) and LS 3052 (V 1176 Cen). In our analysis we used archival Hipparcos photometry for HD 103146 and All Sky Automated Survey V-band photometry for LS 3052. All spectra were obtained from the Cerro Tololo Inter-American Observatory 1.5-m telescope. The systems were analyzed using the Eclipsing Light Curve code (ELC; Orosz & Hauschildt 2000). A combined analysis of these data yields masses, radii, effective temperatures, gravities, and estimates for the ages and distances of each system. HD 103146 is a 4.9 day binary with a slightly evolved primary (T_{eff} 28000 K and log g 3.75) while the secondary nearly fills its Roche lobe. LS 3052 has an eccentric orbit with a period of 31 days and contains both an evolved primary and secondary. Preliminary solutions indicate the primary's mass to be 33 Mo with a 21 Mo secondary.

Williams, Stephen J.; Gies, D. R.; Hillwig, T. C.; McSwain, M. V.; Huang, W.

2013-06-01

151

Continuous spectroscopic analysis of vanadous and vanadic ions  

Microsoft Academic Search

Spectroscopic methods were investigated for the determination of vanadium ions in aqueous solutions arising in the production of vanadium (11) formate and its use in the LOMI (Low Oxidation-state Metal Ion) process for the chemical decontamination of systems in nuclear power plants. In the LOMI process, a dilute solution of vanadous formate and picolinic acid is used. The vanadous formate

J. V. Bishop; R. A. Dutcher; M. S. Fisher; S. Kottle; R. A. Stowe

1993-01-01

152

FT-IR spectroscopic, thermal analysis of human urinary stones and their characterization  

NASA Astrophysics Data System (ADS)

In the present study, FT-IR, XRD, TGA-DTA spectral methods have been used to investigate the chemical compositions of urinary calculi. Multi-components of urinary calculi such as calcium oxalate, hydroxyl apatite, struvite and uric acid have been studied. The chemical compounds are identified by FT-IR spectroscopic technique. The mineral identification was confirmed by powder X-ray diffraction patterns as compared with JCPDS reported values. Thermal analysis techniques are considered the best techniques for the characterization and detection of endothermic and exothermic behaviors of the urinary stones. The percentages of each hydrate (COM and COD) are present together, in the presences of MAPH or UA. Finally, the present study suggests that the Urolithiasis is significant health problem in children, and is very common in some parts of the world, especially in India. So that present study is so useful and helpful to the scientific community for identification of latest human health problems and their remedies using spectroscopic techniques.

Selvaraju, R.; Raja, A.; Thiruppathi, G.

2015-02-01

153

JOURNAL OF MATERIALS SCIENCE 29 (1994) 6397-6402 Auger electron spectroscopic analysis of  

E-print Network

JOURNAL OF MATERIALS SCIENCE 29 (1994) 6397-6402 Auger electron spectroscopic analysis of chemical before loading into the chamber of the Auger spec- trometer. AES analysis was performed with a Perkin*, P. W. MAY~:, C. A. REGO$ H.H. Wills Physics Laboratory, * Interface Analysis Centre, and $ School

Bristol, University of

154

Valence-band satellites in Ni:?A photoelectron spectroscopic study  

NASA Astrophysics Data System (ADS)

We report a photoelectron spectroscopic study of the valence-band satellites in Ni(100) and (111). We find a sharp d8 S1 peak as well as the so-called 6-eV d8 satellite ( S1 , G1 , P3 , D1 , and F3 ), and absence of three-hole (d7) and four-hole (d6) satellites in Ni. Our data analysis suggests that the Slater-Condon Coulomb integrals are reduced for the d8 satellite compared to the L3VV Auger processes and the 6-eV satellite state may mix with the band states.

Nakajima, N.; Hatta, S.; Odagiri, J.; Kato, H.; Sakisaka, Y.

2004-12-01

155

Quantum mechanical study and spectroscopic (FT-IR, FT-Raman, 13C, 1H) study, first order hyperpolarizability, NBO analysis, HOMO and LUMO analysis of 2-acetoxybenzoic acid by density functional methods  

NASA Astrophysics Data System (ADS)

In this work, colorless crystals of 2-acetoxybenzoic acid were grown by slow evaporation method and the FT-IR and FT-Raman spectra of the sample were recorded in the region 4000-500 cm-1 and 4000-100 cm-1 respectively. Molecular structure is optimized with the help of density functional theory method (B3LYP) with 6-31+G(d,p), 6-311++G(d,p) basis sets. Stability of the molecule arising from hyperconjugation and charge delocalization is confirmed by the natural bond orbital analysis (NBO). The results show that electron density (ED) in the ?? antibonding orbitals and E(2) energies confirms the occurrence of intramolecular charge transfer (ICT) within the molecule. The assignments of the vibrational spectra have been carried out with the help of normal coordinate analysis following the scaled quantum mechanical force field (SQMFF) methodology. The results of the calculations were applied to simulated spectra of the title compound, which show excellent agreement with observed spectra. The 1H and 13C nuclear magnetic resonance (NMR) chemical shifts of the molecule were calculated by GIAO method. Mulliken population analysis on atomic charges is also calculated. The calculated HOMO and LUMO energy gap shows that charge transfer occurs within the molecule.

Bhavani, K.; Renuga, S.; Muthu, S.; Sankara narayanan, K.

2015-02-01

156

Quantum mechanical study and spectroscopic (FT-IR, FT-Raman, (13)C, (1)H) study, first order hyperpolarizability, NBO analysis, HOMO and LUMO analysis of 2-acetoxybenzoic acid by density functional methods.  

PubMed

In this work, colorless crystals of 2-acetoxybenzoic acid were grown by slow evaporation method and the FT-IR and FT-Raman spectra of the sample were recorded in the region 4000-500cm(-1) and 4000-100cm(-1) respectively. Molecular structure is optimized with the help of density functional theory method (B3LYP) with 6-31+G(d,p), 6-311++G(d,p) basis sets. Stability of the molecule arising from hyperconjugation and charge delocalization is confirmed by the natural bond orbital analysis (NBO). The results show that electron density (ED) in the ?(?) antibonding orbitals and E(2) energies confirms the occurrence of intramolecular charge transfer (ICT) within the molecule. The assignments of the vibrational spectra have been carried out with the help of normal coordinate analysis following the scaled quantum mechanical force field (SQMFF) methodology. The results of the calculations were applied to simulated spectra of the title compound, which show excellent agreement with observed spectra. The (1)H and (13)C nuclear magnetic resonance (NMR) chemical shifts of the molecule were calculated by GIAO method. Mulliken population analysis on atomic charges is also calculated. The calculated HOMO and LUMO energy gap shows that charge transfer occurs within the molecule. PMID:25456668

Bhavani, K; Renuga, S; Muthu, S; Sankara Narayanan, K

2014-10-15

157

A Far Ultraviolet Spectroscopic Analysis of the Hot Components in Six S-Type Symbiotic Variables  

NASA Astrophysics Data System (ADS)

We have carried out a far ultraviolet spectroscopic analysis of archival IUE and HST spectra of six symbiotic variables. Two systems, LT Del, which has had one recorded outburst, and BD-21 3873 (= IV Vir) which has had no recorded outburst, are yellow symbiotic systems. Two systems, V443 Her and RW Hya, have also never had a recorded outburst. Two other symbiotics, StH?190 and CQ Dra, are more strongly interacting with an outburst history. We have studied these systems during their quiescence in order to shed light on the nature of their hot components by fitting the observations with optically thick accretion disk models and model white dwarf photospheres. We present the results from our synthetic spectral analysis. This research was supported by NASA grant NNX13AF12G

Kolobow, Craig; Sion, E. M.; Godon, P.; Sabra, B.; Mikolajewska, J.

2014-01-01

158

Spectroscopic analysis of southern B and Be stars  

E-print Network

Spectroscopic monitoring of 141 southern ?eld B type stars, 114 of them known to exhibit the Be phenomenon, allowed the estimation of their projected rotational velocities, effective temperatures and super?cial gravities from both line and equivalent width ?tting procedures. Stellar ages, masses and bolometric luminosities were derived from internal structure models. Without taking into account for the effects of gravity darkening, we notice the occurrence of the Be phenomenon in later stages of main sequence phase.

R. S. Levenhagen; N. V. Leister

2006-06-07

159

Spectroscopic database  

NASA Technical Reports Server (NTRS)

Several aspects of quantitative atmospheric spectroscopy are considered, using a classification of the molecules according to the gas amounts in the stratosphere and upper troposphere, and reviews of quantitative atmospheric high-resolution spectroscopic measurements and field measurements systems are given. Laboratory spectroscopy and spectral analysis and prediction are presented with a summary of current laboratory spectroscopy capabilities. Spectroscopic data requirements for accurate derivation of atmospheric composition are discussed, where examples are given for space-based remote sensing experiments of the atmosphere: the ATMOS (Atmospheric Trace Molecule) and UARS (Upper Atmosphere Research Satellite) experiment. A review of the basic parameters involved in the data compilations; a summary of information on line parameter compilations already in existence; and a summary of current laboratory spectroscopy studies are used to assess the data base.

Husson, N.; Barbe, A.; Brown, L. R.; Carli, B.; Goldman, A.; Pickett, H. M.; Roche, A. E.; Rothman, L. S.; Smith, M. A. H.

1985-01-01

160

Photometric and Spectroscopic Analysis of the Eclipsing Binary DQ Velorum  

NASA Astrophysics Data System (ADS)

In order to obtain the main stellar and orbital parameters of the Double Periodic Variable DQ Velorum, we have carried out a series of spectroscopic and photometric observations covering several orbital cycles. We disentangle DQ Vel composite spectra and measure radial velocities using an iterative method for double spectroscopic binaries. We obtain the spectroscopic mass ratio q=0.31±0.03 from the radial velocity curves. We compare our single-lined spectra with a grid of synthetic spectra and estimate the temperature of the stars. We also model the V-band light curve using a fitting method based on the simplex algorithm including an accretion disc. We find that DQ Vel is a semi-detached system consisting on a B3V gainer (T_{g}=18500±500 K) and an A1III donor star (T_{d}=9400±100 K) plus an extended accretion disc around the gainer. We compare the stellar and disc parameters of DQ Vel with the DPV V393 Sco to investigate the nature and evolution of these two similar DPV systems.

Barría, D.; Mennickent, R. E.; Schmidtobreick, L.; Djuraševi?, G.; Ko?aczkowski, Z.; Michalska, G.; Vu?kovi?, M.; Niemczura, E.

161

Particle in a Disk: A Spectroscopic and Computational Laboratory Exercise Studying the Polycyclic Aromatic Hydrocarbon Corannulene  

ERIC Educational Resources Information Center

This laboratory exercise introduces undergraduate chemistry majors to the spectroscopic and theoretical study of the polycyclic aromatic hydrocarbon (PAH), corannulene. Students explore the spectroscopic properties of corannulene using UV-vis and Raman vibrational spectroscopies. They compare their experimental results to simulated vibrational…

Frey, E. Ramsey; Sygula, Andrzej; Hammer, Nathan I.

2014-01-01

162

Spectroscopic Studies of Colloidal Solutions of Nanocrystalline Ru(bpy)3 2+-Zeolite Y  

E-print Network

Spectroscopic Studies of Colloidal Solutions of Nanocrystalline Ru(bpy)3 2+-Zeolite Y Norma B of Ru(bpy)3 2+-zeolite Y has made it possible to use conventional optical transmission spectroscopic methods to examine the entrapped Ru(bpy)3 2+ species within the zeolite. To prepare the suspensions

Dutta, Prabir K.

163

Guest gas enclathration in semiclathrates of tetra-n-butylammonium bromide: stability condition and spectroscopic analysis.  

PubMed

In this study, guest gas enclathration behavior in semiclathrates of tetra-n-butylammonium bromide (TBAB) was closely investigated through phase equilibrium measurement and spectroscopic analysis. The three-phase equilibria of semiclathrate (H), liquid water (L(W)), and vapor (V) for the ternary CH(4) + TBAB + water and CO(2) + TBAB + water mixtures with various TBAB concentrations were experimentally measured to determine the stability conditions of the double TBAB semiclathrates. Equilibrium dissociation temperatures for pure TBAB semiclathrate were also measured at the same concentrations under atmospheric conditions. The dissociation temperature and dissociation enthalpy of pure TBAB semiclathrate were confirmed by differential scanning calorimetry. The experimental results showed that the double CH(4) (or CO(2)) + TBAB semiclathrates yielded greatly enhanced thermal stability when compared with pure CH(4) (or CO(2)) hydrate. The highest stabilization effect was observed at the stoichiometric concentration of pure TBAB semiclathrate, which is 3.7 mol%. From the NMR and Raman spectroscopic studies, it was found that the guest gases (CH(4) and CO(2)) were enclathrated in the double semiclathrates. In particular, from the cage-dependent (13)C NMR chemical shift, it was confirmed that CH(4) molecules were captured in the 5(12) cages of the double semiclathrates. PMID:21749094

Lee, Seungmin; Park, Sungmin; Lee, Youngjun; Lee, Jaehyoung; Lee, Huen; Seo, Yongwon

2011-09-01

164

Attenuated total reflection Fourier transform infrared (ATR-FTIR) spectroscopic analysis of regenerated bone  

NASA Astrophysics Data System (ADS)

The cutting of bone is routinely required in medical procedures, especially in dental applications. In such cases, bone regeneration and new bone quality can determine the success of the treatment. This study investigated the main spectral differences of undamaged and healed bone using the ATR-FTIR spectroscopy technique. Three rabbits were submitted to a surgical procedure; a small piece of bone (3x3 mm2) was removed from both sides of their jaws using a high speed drill. After 15 days, the rabbits were euthanized and the jaws were removed. A bone slice was cut from each side of the jaw containing regions of undamaged and newly formed bone, resulting in six samples which were polished for spectroscopic comparison. The samples were analyzed by FTIR spectroscopy using a diamond ATR accessory. Spectral characteristics were compared and particular attention was paid to the proportion of phosphate to amide I bands and the width of the phosphate band. The results show that the ratio of phosphate to amide I is smaller in new bone tissue than in the undamaged bone, indicating a higher organic content in the newly formed bone. The analysis of the width of the phosphate band suggests a crystallinity difference between both tissues, since the width was higher in the new bone than in the natural bone. These results suggest that the differences observed in bone aging processes by FTIR spectroscopic can be applied to the study of healing processes.

Benetti, Carolina; Kazarain, Sergei G.; Alves, Marco A. V.; Blay, Alberto; Correa, Luciana; Zezell, Denise M.

2014-03-01

165

Electron spectroscopic study of phosphorus segregated to ?-iron surfaces  

NASA Astrophysics Data System (ADS)

X-ray photoelectron (XPS), electron excited Auger (AES), and electron energy loss (ELS) spectroscopic studies were performed on ?-iron crystal surfaces covered with phosphorus. The phosphorus concentrations cp in the bulk iron were varied between 0.08 and 10 wt%. For comparison, iron phosphide (Fe 3P) bulk material was investigated. In dependence on surface coverage and crystal temperature, two phosphorus species differing in bonding state were detected at the vacuum-solid interface. With increasing coverage, besides the P 2s and P 2p core lines originating from the chemisorptive P state, new photoemission lines emerged at ~ 1.0 eV higher binding energies. Comparative experiments performed on iron phosphide indicated that the additional P bonding state corresponds to the Fe-P bonding in the Fe 3P compound. From XPS peak area ratios and AES peak height ratios it is evident that the second phosphorus species is located in subsurface layers and its concentration is dependent on the phosphorus bulk concentration and the temperature. By means of ELS and AES, attempts were made to get supplemental bonding information by monitoring and analysing the d-band substructure.

Egert, B.; Panzner, G.

1982-06-01

166

Moessbauer spectroscopic studies of hemoglobin and its isolated subunits  

SciTech Connect

Samples of 90% enriched 57Fe hemoglobin and its isolated subunits have been prepared. Moessbauer spectroscopic measurements have been made on three such samples. Sample one contained contributions of oxyhemoglobin, deoxyhemoglobin, and carbonmonoxyhemoglobin. This sample was studied from a temperature of 90 K down to 230 mK. Measurements were also made at 4.2 K using a small applied magnetic field of 1.0 T. In general, the measured quadrupole splittings and isomer shifts for each component agreed with previous measurements on single component samples in the literature, and thus demonstrated that chemically enriched hemoglobin has not been altered. The second and third samples were isolated alpha and beta subunits, respectively. We have found measurable Moessbauer spectral differences between the HbO/sub 2/ sites in the alpha subunit sample and the beta subunit sample. The measured Moessbauer spectral areas indicate that the iron ion has the largest mean-square displacement at the deoxy Hb sites as compared to that at the oxy- and carbonmonoxy Hb sites. The mean-square displacement at the HbO/sub 2/ sites is the smallest.

Hoy, G.R.; Cook, D.C.; Berger, R.L.; Friedman, F.K.

1986-05-01

167

Spectroscopic Study on the Beryllium Abundances of Red Giant Stars  

E-print Network

An extensive spectroscopic study was carried out for the beryllium abundances of 200 red giants (mostly of late G and early K type), which were determined from the near-UV Be II 3131.066 line based on high-dispersion spectra obtained by Subaru/HDS, with an aim of investigating the nature of surface Be contents in these evolved giants; e.g., dependence upon stellar parameters, degree of peculiarity along with its origin and build-up timing. We found that Be is considerably deficient (to widely different degree from star to star) in the photosphere of these evolved giants by ~1-3 dex (or more) compared to the initial abundance. While the resulting Be abundances (A(Be)) appear to weakly depend upon T_eff, log g, [Fe/H], M, age, and v_sin i, this may be attributed to the metallicity dependence of A(Be) coupled with the mutual correlation between these stellar parameters, since such tendencies almost disappear in the metallicity-scaled Be abundance ([Be/Fe]). By comparing the Be abundances (as well as their correl...

Takeda, Yoichi

2014-01-01

168

Spectroscopic Studies of R(+)-?-Lipoic Acid—Cyclodextrin Complexes  

PubMed Central

?-Lipoic acid (ALA) has a chiral center at the C6 position, and exists as two enantiomers, R(+)-ALA (RALA) and S(?)-ALA (SALA). RALA is naturally occurring, and is a cofactor for mitochondrial enzymes, therefore playing a major role in energy metabolism. However, RALA cannot be used for pharmaceuticals or nutraceuticals because it readily polymerizes via a 1,2-dithiolane ring-opening when exposed to light or heat. So, it is highly desired to find out the method to stabilize RALA. The purpose of this study is to provide the spectroscopic information of stabilized RALA and SALA through complexation with cyclodextrins (CDs), ?-CD, ?-CD and ?-CD and to examine the physical characteristics of the resultant complexes in the solid state. The RALA-CD structures were elucidated based on the micro fourier transform infrared (FT-IR) and Raman analyses. The FT-IR results showed that the C=O stretching vibration of RALA appeared at 1717 cm?1 and then shifted on formation of the RALA-CD complexes. The Raman spectra showed that the S–S and C–S stretching vibrations for RALA at 511 cm?1 (S–S), 631 cm?1 (C–S) and 675 cm?1 (C–S) drastically weakened and almost disappeared upon complexation with CDs. Several peaks indicative of O–H vibrations also shifted or changed in intensity. These results indicate that RALA and CDs form host-guest complexes by interacting with one another. PMID:25387076

Ikuta, Naoko; Tanaka, Akira; Otsubo, Ayako; Ogawa, Noriko; Yamamoto, Hiromitsu; Mizukami, Tomoyuki; Arai, Shoji; Okuno, Masayuki; Terao, Keiji; Matsugo, Seiichi

2014-01-01

169

Mössbauer spectroscopic studies of hemoglobin and its isolated subunits.  

PubMed Central

Samples of 90% enriched 57Fe hemoglobin and its isolated subunits have been prepared. Mössbauer spectroscopic measurements have been made on three such samples. Sample one contained contributions of oxyhemoglobin, deoxyhemoglobin, and carbonmonoxyhemoglobin. This sample was studied from a temperature of 90 K down to 230 mK. Measurements were also made at 4.2 K using a small applied magnetic field of 1.0 T. In general, the measured quadrupole splittings and isomer shifts for each component agreed with previous measurements on single component samples in the literature, and thus demonstrated that chemically enriched hemoglobin has not been altered. The second and third samples were isolated alpha and beta subunits, respectively. We have found measurable Mössbauer spectral differences between the HbO2 sites in the alpha subunit sample and the beta subunit sample. The measured Mössbauer spectral areas indicate that the iron ion has the largest mean-square displacement at the deoxy Hb sites as compared to that at the oxy- and carbonmonoxy Hb sites. The mean-square displacement at the HbO2 sites is the smallest. PMID:3708086

Hoy, G R; Cook, D C; Berger, R L; Friedman, F K

1986-01-01

170

Spectroscopic studies of R(+)-?-lipoic acid--cyclodextrin complexes.  

PubMed

?-Lipoic acid (ALA) has a chiral center at the C6 position, and exists as two enantiomers, R(+)-ALA (RALA) and S(-)-ALA (SALA). RALA is naturally occurring, and is a cofactor for mitochondrial enzymes, therefore playing a major role in energy metabolism. However, RALA cannot be used for pharmaceuticals or nutraceuticals because it readily polymerizes via a 1,2-dithiolane ring-opening when exposed to light or heat. So, it is highly desired to find out the method to stabilize RALA. The purpose of this study is to provide the spectroscopic information of stabilized RALA and SALA through complexation with cyclodextrins (CDs), ?-CD, ?-CD and ?-CD and to examine the physical characteristics of the resultant complexes in the solid state. The RALA-CD structures were elucidated based on the micro fourier transform infrared (FT-IR) and Raman analyses. The FT-IR results showed that the C=O stretching vibration of RALA appeared at 1717 cm?¹ and then shifted on formation of the RALA-CD complexes. The Raman spectra showed that the S-S and C-S stretching vibrations for RALA at 511 cm?¹ (S-S), 631 cm?¹ (C-S) and 675 cm?¹ (C-S) drastically weakened and almost disappeared upon complexation with CDs. Several peaks indicative of O-H vibrations also shifted or changed in intensity. These results indicate that RALA and CDs form host-guest complexes by interacting with one another. PMID:25387076

Ikuta, Naoko; Tanaka, Akira; Otsubo, Ayako; Ogawa, Noriko; Yamamoto, Hiromitsu; Mizukami, Tomoyuki; Arai, Shoji; Okuno, Masayuki; Terao, Keiji; Matsugo, Seiichi

2014-01-01

171

Spectroscopic Study on the Interaction of 4-dimethylaminochalcones with Phospholipids  

NASA Astrophysics Data System (ADS)

The ultraviolet-visible and fluorescence spectroscopic properties of 4'-dimethylaminochalcone ( 1a) and its cyclic analogs 2a-4a have been studied in the presence of phospholipid vesicles (i.e., egg yolk lecithin and dipalmitoylpho sphatidylcholine), bovine serum albumin (BSA), and lipoprotein particles (i.e., bovine serum albumin plus egg yolk lecithin). The spectral results showed that compounds 1a-4a formed hydrophobic interactions with the phospholipids, lipoproteins, and BSA at the polar/nonpolar interface. Compounds 3a and 4a exhibited the strongest hydrophobic interactions of all of the compounds tested towards the phospholipids. Compound 2a gave the best fluorescent fluorophore indicating interactions with the lipids, lipoproteins, and proteins. Fluorescent microscopic imaging of breast cancer cells treated with compounds 1a-4a revealed that they could be used to stain all of the cellular components and destroy the nuclear structure. Compounds 1a-4a were found to be concentrated predominantly on the surfaces of the liposomes and lipoproteins.

Tome?ková, V.; Revická, M.; Sassen, A.; Veliká, B.; Stupák, M.; Perjési, P.

2014-11-01

172

Photoacoustic FTIR spectroscopic study of undisturbed human cortical bone  

NASA Astrophysics Data System (ADS)

Chemical pretreatment has been the prevailing sample preparation procedure for infrared (IR) spectroscopic studies on bone. However, experiments have indicated that chemical pretreatment can potentially affect the interactions between the components. Typically the IR techniques have involved transmission experiments. Here we report experimental studies using photoacoustic Fourier transform infrared spectroscopy (PA-FTIR). As a nondestructive technique, PA-FTIR can detect absorbance spectrum from a sample at controllable sampling depth and with little or no sample preparation. Additionally, the coupling inert gas, helium, which is utilized in the PA-FTIR system, can inhibit bacteria growth of bone by displacing oxygen. Therefore, we used this technique to study the undisturbed human cortical bone. It is found that photoacoustic mode (linear-scan, LS-PA-FTIR) can obtain basically similar spectra of bone as compared to the traditional transmission mode, but it seems more sensitive to amide III and ?2 carbonate bands. The ?3 phosphate band is indicative of detailed mineral structure and symmetry of native bone. The PA-FTIR depth profiling experiments on human cortical bone also indicate the influence of water on OH band and the cutting effects on amide I and mineral bands. Our results indicate that phosphate ion geometry appears less symmetric in its undisturbed state as detected by the PA-FTIR as compared to higher symmetry observed using transmission techniques on disturbed samples. Moreover, the PA-FTIR spectra indicate a band at 1747 cm-1 possibly resulting from Cdbnd O stretching of lipids, cholesterol esters, and triglycerides from the arteries. Comparison of the spectra in transverse and longitudinal cross-sections demonstrates that, the surface area of the longitudinal section bone appears to have more organic matrix exposed and with higher mineral stoichiometry.

Gu, Chunju; Katti, Dinesh R.; Katti, Kalpana S.

2013-02-01

173

Macromolecular Fingerprinting of Sulfolobus Species in Biofilm: A Transcriptomic and Proteomic Approach Combined with Spectroscopic Analysis  

PubMed Central

Microorganisms in nature often live in surface-associated sessile communities, encased in a self-produced matrix, referred to as biofilms. Biofilms have been well studied in bacteria but in a limited way for archaea. We have recently characterized biofilm formation in three closely related hyperthermophilic crenarchaeotes: Sulfolobus acidocaldarius, S. solfataricus, and S. tokodaii. These strains form different communities ranging from simple carpet structures in S. solfataricus to high density tower-like structures in S. acidocaldarius under static condition. Here, we combine spectroscopic, proteomic, and transcriptomic analyses to describe physiological and regulatory features associated with biofilms. Spectroscopic analysis reveals that in comparison to planktonic life-style, biofilm life-style has distinctive influence on the physiology of each Sulfolobus spp. Proteomic and transcriptomic data show that biofilm-forming life-style is strain specific (eg ca. 15% of the S. acidocaldarius genes were differently expressed, S. solfataricus and S. tokodaii had ?3.4 and ?1%, respectively). The -omic data showed that regulated ORFs were widely distributed in basic cellular functions, including surface modifications. Several regulated genes are common to biofilm-forming cells in all three species. One of the most striking common response genes include putative Lrs14-like transcriptional regulators, indicating their possible roles as a key regulatory factor in biofilm development. PMID:21761944

2011-01-01

174

The spectroscopic study of building composites containing natural sorbents  

NASA Astrophysics Data System (ADS)

This work presents the results of FT-IR spectroscopic studies of heavy metal cations (Ag +, Pb 2+, Zn 2+, Cd 2+ and Cr 3+) immobilization from aqueous solutions on natural sorbents. The sorption has been conducted on sodium forms of zeolite (clinoptilolite) and clay minerals (mixtures containing mainly montmorillonite and kaolinite) which have been separated from natural Polish deposit. In the next part of the work both sorbents were used to obtain new building composites. It was proven those heavy metal cations' sorption causes changes in IR spectra of the zeolite and clay minerals. These alterations are dependent on the way the cations were sorbed. In the case of zeolite, variations of the bands corresponding to the characteristic ring vibrations have been observed. These rings occur in pseudomolecular complexes 4-4-1 (built of alumino- and silicooxygen tetrahedra) which constitute the secondary building units (SBU) and form spatial framework of the zeolite. The most significant changes have been determined in the region of pseudolattice vibrations (650-700 cm -1). In the instance of clay minerals, changes in the spectra occur at two ranges: 1200-800 cm -1 - the range of the bands assigned to asymmetric Si-O(Si,Al) and bending Al-OH vibrations and 3800-3000 cm -1 - the range of the bands originating from OH - groups stretching vibrations. Next results indicate possibilities of applying the used natural sorbents for the obtainment of new building materials having favourable composition and valuable properties. The zeolite was used for obtaining autoclaved materials with an addition of CaO, and the clay minerals for ceramic sintered materials with an addition of quartz and clinoptilolite were produced. FT-IR studies were also conducted on the obtained materials.

Król, M.; Mozgawa, W.

2011-08-01

175

The spectroscopic study of building composites containing natural sorbents.  

PubMed

This work presents the results of FT-IR spectroscopic studies of heavy metal cations (Ag(+), Pb(2+), Zn(2+), Cd(2+) and Cr(3+)) immobilization from aqueous solutions on natural sorbents. The sorption has been conducted on sodium forms of zeolite (clinoptilolite) and clay minerals (mixtures containing mainly montmorillonite and kaolinite) which have been separated from natural Polish deposit. In the next part of the work both sorbents were used to obtain new building composites. It was proven those heavy metal cations' sorption causes changes in IR spectra of the zeolite and clay minerals. These alterations are dependent on the way the cations were sorbed. In the case of zeolite, variations of the bands corresponding to the characteristic ring vibrations have been observed. These rings occur in pseudomolecular complexes 4-4-1 (built of alumino- and silicooxygen tetrahedra) which constitute the secondary building units (SBU) and form spatial framework of the zeolite. The most significant changes have been determined in the region of pseudolattice vibrations (650-700 cm(-1)). In the instance of clay minerals, changes in the spectra occur at two ranges: 1200-800 cm(-1)--the range of the bands assigned to asymmetric Si-O(Si,Al) and bending Al-OH vibrations and 3800-3000 cm(-1)--the range of the bands originating from OH(-) groups stretching vibrations. Next results indicate possibilities of applying the used natural sorbents for the obtainment of new building materials having favourable composition and valuable properties. The zeolite was used for obtaining autoclaved materials with an addition of CaO, and the clay minerals for ceramic sintered materials with an addition of quartz and clinoptilolite were produced. FT-IR studies were also conducted on the obtained materials. PMID:20869299

Król, M; Mozgawa, W

2011-08-15

176

Effect of temperature on the methotrexate BSA interaction: Spectroscopic study  

NASA Astrophysics Data System (ADS)

Rheumatoid arthritis (RA) is an autoimmune and chronic inflammatory illness which affects about one percent of the world's population. Methotrexate (4-amino-10-methylfolic acid) (MTX) also known as amethopterin is commonly used to treat rheumatoid arthritis (RA). It is transported in the circulary system as a complex with serum albumin. The aim of this study was to investigate the interactions of MTX with transporting protein with the use of spectroscopic methods. The binding of MTX to bovine serum albumin (BSA) was studied by monitoring the changes in the emission fluorescence spectra of protein in the presence of MTX at excitation wavelength of 280 nm and 295 nm. The quenching of protein fluorescence at temperature range from 298 K to 316 K was observed. Energy transfer between methotrexate and fluorophores contained in the serum albumin structure was found at the molar ratio MTX:BSA 7.5:1. The relative fluorescence intensity of BSA decreases with increase of temperature. Similar results were observed for BSA excited with 280 nm and 295 nm at the same temperature range. The presence of MTX seems to prevent these changes. Temperature dependence of the binding constant has been presented. The binding and quenching constants for equilibrium complex were calculated using Scatchard and Stern-Volmer method, respectively. The results show that MTX forms ?-? complex with aromatic amino acid residues of BSA. The binding site for MTX on BSA was found to be situated in the hydrophobic IIA or IB subdomain where the Trps were located. The spontaneity of MTX-BSA complex formation in the temperature range 298-316 K was ascertained.

Su?kowska, A.; Maci??ek, M.; Równicka, J.; Bojko, B.; Pentak, D.; Su?kowski, W. W.

2007-05-01

177

A Spectroscopic Study of Hydra I: The Possible Progenitor of the Eastern Banded Structure  

NASA Astrophysics Data System (ADS)

We present initial results of an MMT/Hectochelle spectroscopic study of the Hydra I spatial overdensity located along the Eastern Banded Structure (EBS) stellar stream. The extended double-lobed structure and strength of the overdensity suggest that Hydra I may be the stream's progenitor and undergoing active disruption. With its distance of only ~10 kpc, Hydra I presents a unique opportunity to study the disruption of a star cluster or dwarf galaxy. In past work, SDSS/SEGUE velocities revealed Hydra I to be a kinematically cold structure. However, the small number of candidate members and the significant SEGUE velocity uncertainties (~10 - 15 km/s) precludes testing the nature of Hydra I. To better understand its chemo-dynamic properties, we have begun a spectroscopic survey of the Hydra I/EBS region in order to (i) obtain a robust, velocity-based selection of candidate member stars, (ii) use precise velocities to measure the velocity dispersion, (iii) study the spatial distribution of spectroscopic members, and (iv) measure its proper motion. At present, we have surveyed a ~3 deg x ~3 deg region, which encompasses the entire ~4 sq. deg spatial extent of Hydra I. We have obtained a total of 1354 spectra in this region, with RV uncertainties smaller than ~5 km/s at magnitudes brighter than g~21.6. This work presents our confirmation of Hydra I as a cold halo structure, as well as a more detailed analysis of the membership and spatial/velocity structure of Hydra I.

Kimmig, Brian; Hargis, Jonathan R.; Willman, Beth; Caldwell, Nelson; Strader, Jay; Walker, Matthew G.

2015-01-01

178

Raman spectroscopic and scanning electron microscopic analysis of a novel biological colonisation of volcanic rocks  

NASA Astrophysics Data System (ADS)

A novel type of colonisation of a basaltic rock, collected on the Arctic island of Svalbard, Norway, during the AMASE expedition in 2004, was characterised using Raman spectroscopy and Scanning Electron Microscopy (SEM). The sample contains two different types of extremophile communities, one occurring behind a radial white crystallisation and the other occurring inside a dark vacuole. Several types of minerals and microbial colonies have been identified by both Raman spectroscopy and SEM analyses. It is the first time that photosynthetic communities have been documented to colonise the inside of dark basaltic rocks. Our discovery has important implications for planetary exploration because it extends the analytical capability and our understanding of microbial rock colonisations to subaerial volcanic outcrops and has wide implications towards the search for life in extraterrestrial planets. In this work we also demonstrate that the use of different laser wavelengths for Raman spectroscopic studies and complementary microscopic analysis are critical for a comprehensive organic and inorganic compound identification.

Jorge Villar, Susana E.; Edwards, Howell G. M.; Benning, Liane G.

2006-09-01

179

Spectroscopic study on the beryllium abundances of red giant stars*  

NASA Astrophysics Data System (ADS)

An extensive spectroscopic study was carried out for the beryllium abundances of 200 red giants (mostly of late G- and early K-type), which were determined from the near-UV Be II 3131.066 line based on high-dispersion spectra obtained by Subaru/High Dispersion Spectrograph, with an aim of investigating the nature of surface Be contents in these evolved giants; e.g., dependence upon stellar parameters, degree of peculiarity along with its origin and build-up timing. We found that Be is considerably deficient (to widely different degrees from star to star) in the photosphere of these evolved giants by ˜ 1-3 dex (or more) compared to the initial abundance. While the resulting Be abundances [A(Be)] appear to depend weakly upon Teff, log g, [Fe/H], M, age, and ve sin i, this may be attributed to the metallicity dependence of A(Be) coupled with the mutual correlation between these stellar parameters, since such tendencies almost disappear in the metallicity-scaled Be abundance ([Be/Fe]). By comparing the Be abundances (as well as their correlations with Li and C) to the recent theoretical predictions based on sophisticated stellar evolution calculations, we concluded that such a considerable extent/diversity of Be deficit is difficult to explain only by the standard theory of first dredge-up in the envelope of red giants, and that some extra mixing process (such as rotational or thermohaline mixing) must be responsible, which presumably starts to operate already in the main-sequence phase. This view is supported by the fact that appreciable Be depletion is seen in less evolved intermediate-mass B-A type stars near to the main sequence.

Takeda, Yoichi; Tajitsu, Akito

2014-10-01

180

Spectroscopic studies of the unfolding of a multimeric protein ?-crystallin.  

PubMed

?-Crystallin is a multimeric eye lens protein having molecular chaperone-like function which is crucial for lens transparency. The stability and unfolding-refolding properties of ?-crystallin plays important roles for its function. We undertook a multi probe based fluorescence spectroscopic approach to explore the changes in the various levels of organization of this protein at different urea concentration. Steady state fluorescence studies reveal that at 0.6M urea a compact structural intermediate is formed which has a native-like secondary structure with enhanced surface exposure of hydrophobic groups. At 2.8M urea the tertiary interactions are largely collapsed with partial collapse of secondary and quaternary structure. The surface solvation probed by picosecond time resolved fluorescence of acrylodan labeled ?-crystallin revealed dry native-like core of ?-crystallin at 0.6M urea compared to enhanced water penetration at 2.8M urea and extensive solvation at 6M urea. Activation energy for the subunit exchange decreased by 22 kJ mol(-1) on changing urea concentration from 0 to 0.6M compared with over 75 kJ mol(-1) on changing urea concentration from 0 to 2.8M. Light scattering and analytical ultracentrifugation techniques were used to determine size and oligomerization of the unfolding intermediates. The data indicated swelling but no oligomer breakdown at 0.6M urea. At 2.8M urea the oligomeric size is considerably reduced and a monomer is produced at 6M urea. The data clearly reveals that structural breakdown of ?-crystallin does not follow hierarchical sequence as tertiary structure dissolution takes place before complete oligomeric dissociation. © 2013 Wiley Periodicals, Inc. Biopolymers 101: 549-560, 2014. PMID:24122648

Chowdhury, Aritra; Choudhury, Aparajita; Banerjee, Victor; Banerjee, Rajat; Das, K P

2014-05-01

181

LEAD SORPTION ON RUTHENIUM OXIDE: A MACROSCOPIC AND SPECTROSCOPIC STUDY  

EPA Science Inventory

The sorption and desorption of Pb on RuO2 xH2O were examined kinetically and thermodynamically via spectroscopic and macroscopic investigations. X-ray absorption spectroscopy (XAS) was employed to determine the sorption mechanism with regard to identity of nearest atomic neighbo...

182

Raman Spectroscopic Studies of Amorphous Carbon and Buckminsterfullerene  

NASA Astrophysics Data System (ADS)

Raman spectroscopic techniques have been applied to investigate variety of carbon systems. Using resonance Raman spectroscopy as a probe for optical transitions in a system, a careful quantitative estimate of the Raman cross-section of graphite in the pre-resonance regime has been made. Raman and resonance Raman spectroscopy have been used to correlate the structural and electronic properties of amorphous carbon materials. The low optical gaps and e-2e spectroscopy measurements on evaporated carbon films suggests a structure close to graphite. Raman measurements, however, reveal a great amount of disorder in the material. This apparent contradiction has been resolved through the use of a phenomenological model for the electronic density of states for amorphous carbon systems. Raman spectroscopy has also been used to study the vibrational and the electronic properties of the recently discovered third allotrope of carbon, C_ {60}. The vibrational modes of this molecule have been studied in great detail. The observed vibrational spectra confirms earlier work in this material. Furthermore, the mode frequencies have been found to be in reasonably good agreement with theoretical predictions. Resonance Raman studies of solid C_{60} and C_{60} dissolved in solvents has revealed, in the solid phase, the existence of optical transitions well below the symmetry allowed transitions for the isolated molecules. Loss of inversion symmetry in the solid state has been proposed to account for the resonance observed in the Raman excitation profile. Original Raman measurements on C_ {60} revealed a strong peak at 1469 cm ^{-1}. The peak was found to obey the correct selection rule for symmetric A _{rm g} mode and was assigned to the "pentagonal pinch" mode of the molecule. It was later discovered that in the absence of oxygen and under high incident laser irradiance, the 1469 cm^ {-1} peak disappeared and a new feature emerged at 1459 cm^{-1}. The nature of the 1459 cm^{-1} feature is a subject of intense controversy. Various scenarios ranging from photo-assisted structural transformation to scattering from the triplet state of the molecule have been proposed to explain the presence of the 1459 cm ^{-1} band. Raman, optical absorption and electron paramagnetic resonance studies have been performed on solid C_{60} and C _{60} dissolved in carbon disulphide. Our measurements indicate that the 1459 cm ^{-1} band owes its origin to the formation of C_{60} anion under laser irradiation. Raman spectroscopy has also been used to study the external vibrations and librations of the molecules in polycrystalline crystal C_{60} at low temperatures. The temperature dependence of the librational mode confirms the first order nature of the phase transition observed in C_{60 }..

Sinha, Kislay

183

Improved protocols for vibrational spectroscopic analysis of body fluids.  

PubMed

The applications of vibrational spectroscopy to the examination of human blood serum are explored. Although FTIR spectra can be recorded in aqueous solutions at (gelatin) concentrations as low as 100 mg/L, the high-wavenumber region remains obscured by water absorption. Using Raman spectroscopy, high quality spectra of gelatine solutions as low as 10 mg/L can be achieved, also covering the high-wavenumber regions. In human serum, spectral profiles are weak and partially obscured by water features. Dried deposits are shown to be physically and chemically inhomogeneous resulting in reduced measurement reproducibility. Concentration of the serum using commercially available centrifugal filter devices results in an improvement in the spectral intensity and quality. Additionally, in Raman spectroscopy, reduced background and significantly enhanced signal collection is achievable by measurement in an inverted geometry. The improved protocols for spectroscopic measurement of human serum are applicable to a range of bodily fluids and should accelerate potential clinical applications. PMID:24132993

Bonnier, Franck; Petitjean, François; Baker, Matthew J; Byrne, Hugh J

2014-04-01

184

Investigation on interaction of prulifloxacin with pepsin: A spectroscopic analysis  

NASA Astrophysics Data System (ADS)

The interaction between prulifloxacin, a kind of new oral taking antibiotic and pepsin, a kind of enzyme in the stomach has been investigated in vitro under a simulated physiological condition by different spectroscopic methods. The intrinsic fluorescence of pepsin was strongly quenched by prulifloxacin. This effect was rationalized in terms of a static quenching procedure. The binding parameters have been evaluated by fluorescence quenching methods. The negative value of ? G0 reveals that the binding process is a spontaneous process. The binding distance R between donor (pepsin) and acceptor (prulifloxacin) was obtained according to the Förster's resonance energy transfer theory and found to be 0.95 nm. The results obtained herein will be of biological significance in pharmacology and clinical medicine.

Huang, Yabei; Yan, Jie; Liu, Benzhi; Yu, Zhang; Gao, Xiaoyan; Tang, Yingcai; Zi, Yanqin

2010-03-01

185

Solid-State NMR Spectroscopic Study of Phosphate Sorption Mechanisms on Aluminum (Hydr)oxides  

E-print Network

Solid-State NMR Spectroscopic Study of Phosphate Sorption Mechanisms on Aluminum (Hydr)oxides Wei the mechanism of phosphate sorption on aluminum hydroxides under different environ- mental conditions, including

Sparks, Donald L.

186

Fluorescence Spectroscopic Studies of (Amide + Electrolyte) Deep Eutectic Systems Biswajit Guchhait and Ranjit Biswas*  

E-print Network

glass transition. Keywords: deep eutectic solvents, fluorescence measurements, viscosity decoupling Refs liquid at or near room temperature. These systems are known as deep eutectic solvents (DES) and exhibit1 Fluorescence Spectroscopic Studies of (Amide + Electrolyte) Deep Eutectic Systems Biswajit

Biswas, Ranjit

187

The effect of refluxing on the alkoxide-based sodium potassium niobate sol-gel system: Thermal and spectroscopic studies  

SciTech Connect

A study on the effects of prolonged heating under reflux conditions of up to 70 h on alkoxides of sodium, potassium and niobium dissolved in 2-methoxyethanol for the synthesis of sols of composition Na{sub 0.5}K{sub 0.5}NbO{sub 3} (NKN) has been carried out using combined thermogravimetric-Fourier transform infrared spectroscopic analyses. Extended refluxing increases the homogeneity of the Na{sub 0.5}K{sub 0.5}NbO{sub 3} (NKN) system. Spectroscopic analyses on the non-refluxed and 70 h refluxed NKN gels reveal the existence of inorganic hydrated carbonates and bicarbonates, which we propose arise from the hydration and carbonation of the samples on standing in air. The X-ray diffraction patterns of these two types of gels show orthorhombic NKN phase evolutions at higher temperatures. -- Graphical abstract: Total organic evolution plots over time for NKN dried gels obtained under different refluxing times show different thermochemical behaviours and these were investigated by thermal and spectroscopic analysis tools to find a correlation between the extent of -M-O-M- chain link formation and the amount of solvent vapour (methoxyethanol) evolution. Display Omitted Research highlights: > Prolonged refluxing of sol-gel NKN precursor solutions improves final properties of an NKN system. > An NKN process thermo-chemistry with thermal and spectroscopic analysis tools was explored. > An FTIR of NKN gels reveals tendency of NKN systems for rehydration and recarbonation on standing.

Chowdhury, Anirban, E-mail: anirban.chowdhury@gmail.co [Institute for Materials Research, Houldsworth Building, University of Leeds, Leeds, LS2 9JT (United Kingdom); Bould, Jonathan [Institute for Materials Research, Houldsworth Building, University of Leeds, Leeds, LS2 9JT (United Kingdom); Institute of Inorganic Chemistry, Academy of Science of the Czech Republic, 250 68 Rez (Czech Republic); Londesborough, Michael G.S. [Institute of Inorganic Chemistry, Academy of Science of the Czech Republic, 250 68 Rez (Czech Republic); Milne, Steven J. [Institute for Materials Research, Houldsworth Building, University of Leeds, Leeds, LS2 9JT (United Kingdom)

2011-02-15

188

Spectroscopic Studies of the Several Isomers of UO3  

SciTech Connect

Uranium trioxide is known to adopt seven different structural forms. While these structural forms have been well characterized using x-ray or neutron diffraction techniques, little work has been done to characterize their spectroscopic properties, particularly of the pure phases. Since the structural isomers of UO3 all have similar thermodynamic stabilities and most tend to hydrolyze under open atmospheric conditions, mixtures of UO3 phases and the hydrolysis products are common. Much effort went into isolating pure phases of UO3. Utilizing x-ray diffraction as a sample identification check, UV/Vis/NIR spectroscopic signatures of ?-UO3, ?-UO3, ?-UO3 and UO2(OH)2 products were obtained. The spectra of the pure phases can now be used to characterize typical samples of UO3, which are often mixtures of isomers.

Sweet, Lucas E.; Reilly, Dallas D.; Abrecht, David G.; Buck, Edgar C.; Meier, David E.; Su, Yin-Fong; Brauer, Carolyn S.; Schwantes, Jon M.; Tonkyn, Russell G.; Szecsody, James E.; Blake, Thomas A.; Johnson, Timothy J.

2013-09-26

189

PHYSICAL REVIEW E 88, 013107 (2013) Spectroscopic study of plasma evolution in runaway nanosecond atmospheric-pressure  

E-print Network

PHYSICAL REVIEW E 88, 013107 (2013) Spectroscopic study of plasma evolution in runaway nanosecond emission spectroscopy, to determine the plasma electron temperature and density. Earlier, spectroscopic of time- and space-resolved spectroscopic investigation of the plasma generated during the discharge in He

190

Optical absorption in Ar + irradiated silicon studied through spectroscopic ellipsometry  

Microsoft Academic Search

The ion implantation induced damage on the optical absorption of band tail states in single crystal Si(100) have been investigated using a spectroscopic ellipsometer in the energy range 1.7–3.3 eV. The changes induced in the optical absorption coefficient of the material as it undergoes a crystalline to amorphous transformation with increasing fluence, was examined for fluences of Ar+ ranging from

S. Tripura Sundari

2004-01-01

191

Optical absorption in Ar+ irradiated silicon studied through spectroscopic ellipsometry  

Microsoft Academic Search

The ion implantation induced damage on the optical absorption of band tail states in single crystal Si(100) have been investigated using a spectroscopic ellipsometer in the energy range 1.7-3.3 eV. The changes induced in the optical absorption coefficient of the material as it undergoes a crystalline to amorphous transformation with increasing fluence, was examined for fluences of Ar+ ranging from

S. Tripura Sundari

2004-01-01

192

Structural, spectroscopic and theoretical study of novel ephedrinum salt  

NASA Astrophysics Data System (ADS)

Ephedrinum violurate dihydrate was synthesized, spectroscopically and structural elucidated. The data are compared with those of the free-base ephedrine hemihydrate. Discussion on the stable conformer of the ephedrinum cation is carried out. Quantum chemical calculations were performed for the theoretical elucidation of the conformational preference of the ephedrinum cation and its vibrational properties. The model systems neutral ephedrine hemihydrate ( 1) and violurate salt dihydrate ( 2) are elucidated.

Ivanova, B.; Kolev, T.; Lamshöft, M.; Mayer-Figge, H.; Seidel, R.; Sheldrick, W. S.; Spiteller, M.

2010-05-01

193

Infrared spectroscopic analysis of skin tumor of mice treated with several medicinal plants  

PubMed Central

Objective To evaluate the differences between cancerous tissue, drug treated tissue and its corresponding normal tissue by infrared spectroscopic analysis. Methods Methanolic extracts of Azadirachta indica, Ocimum sanctum, Aloe barbandesis, Tinospora cordifolia and Triticum aestivum were assessed for the isolation and purification of active compound. After that, combine crude and combine isolated samples were prepared. Skin tumor was induced by topical application of 7, 12-dimethyl benz (a) anthracene and promoted by croton oil in Swiss albino mice. To assess the chemopreventive potential of different drugs, it was administered at a concentration of 400 mg/kg body weight daily up to 16 weeks. Fourier transform infrared spectroscopy analysis was used to differentiate the drug treated tissues with the normal and cancerous tissue. In the present study, spectra of different tissues were recorded in the range of 400-4?000 cm?1. Results The results of the present study have shown that the remarkable difference exists between the IR spectra of normal, drugs treated and cancerous tissue in terms of frequencies and intensities of prominent bands of cellular biomolecules. Conclusions Fourier transform infrared spectroscopy analysis suggests the chemopreventive effect of above treated drugs and the best result was observed in combine crude sample and in combine isolated sample or synergistic effect of individual crude and isolated extract in 7, 12-dimethyl benz (a) anthracene croton oil induced skin carcinogenesis in Swiss albino mice.

Ali, Huma; Dixit, Savita

2013-01-01

194

Spectroscopic Analysis of Perfluoropolyether Lubricant Degradation During Boundary Lubrication  

NASA Technical Reports Server (NTRS)

The degradation of a branched perfluoropolyether (PFPE) under boundary lubrication conditions was studied using mu-FTIR and mu-Raman spectroscopies. Stainless steel (440C) discs coated with thin (600A), uniform films of the PFPE were tested in a ball-on-disc apparatus until various levels of friction coefficient were attained. Discs were then examined using the above techniques. When the friction coefficient surpassed the value obtained with an un-lubricated control, the lubricant film had either been physically displaced or partially transformed in to a 'friction polymer'. Infrared analysis of this 'friction polymer' indicated the presence of a polymeric fluorinated acid species (R(sub f)COOH). Raman spectroscopy indicated the presence of amorphous carbon in the wear track and in the friction polymer. Some reaction mechanisms are suggested to explain the results.

Herrera-Fierro, Pilar; Shogrin, Bradley A.; Jones, William R., Jr.

1996-01-01

195

A Detailed Spectroscopic Analysis of The EQ Pegasi System  

NASA Astrophysics Data System (ADS)

EQ Pegasi (GJ 896, HIP 116132 ) is a resolved binary system comprised of mid-M dwarfs at a distance of only 6.2 pc. The system has been studied extensively over a broad range of wavelengths from the X-ray to the radio. These observations reveal both components are variable, flare, and exhibit high levels of magnetic activity. The pair were recently proposed as members of a nearby young kinematic association on the basis of consistent Galactic kinematics, strong X-ray emission, and color-magnitude diagram position. Thus, they may be the closest pre-main-sequence system to the Sun. Here we present a detailed analysis of EQ Peg A and B using medium resolution spectra covering ~0.5-2.5 microns. We investigate spectral types, chromospheric activity indicators, lithium depletion, and gravity sensitive alkali lines and molecular bands to characterize the system and place constraints on its age.

Schlieder, Joshua E.; Murphy, Simon; Riedel, Adric R.

2015-01-01

196

Electron spectroscopic studies of the neutralization of slow multicharged ions during interactions with a metal surface  

SciTech Connect

Recent experimental results of electron spectroscopic studies of the neutralization and relaxation of slow multicharged ions interacting with metal surfaces are summarized. Discussed are measurements of projectile K-Auger electron emission during interactions of N{sup 6+} ions with clean and cesiated Au, as well as clean Cu single crystal targets. While the dominant component in the measured K-Auger spectra is shown to be due to sub-surface electron emission, at incident perpendicular velocities below about 10{sup {minus}2} au, small features become evident in the measured K-Auger spectra that are consistent with above surface projectile electron emission. Experimental results are compared with results of modelling studies of above- and sub-surface electron emission. Also presented are measurements of low energy electron emission during multicharged ion-surface interactions, together with a discussion and analysis of the various contributing low energy emission mechanisms.

Meyer, F.W.; Folkerts, L.; Havener, C.C.; Hughes, I.G.; Overbury, S.H.; Zehner, D.M.; Zeijlmans van Emmichoven, P.A.

1993-09-01

197

Raman Spectroscopic Methods for Classification of Normal and Malignant Hypopharyngeal Tissues: An Exploratory Study  

PubMed Central

Laryngeal cancer is more common in males. The present study is aimed at exploration of potential of conventional Raman spectroscopy in classifying normal from a malignant laryngopharyngeal tissue. We have recorded Raman spectra of twenty tissues (aryepiglottic fold) using an in-house built Raman setup. The spectral features of mean malignant spectrum suggests abundance proteins whereas spectral features of mean normal spectrum indicate redundancy of lipids. PCA was employed as discriminating algorithm. Both, unsupervised and supervised modes of analysis as well as match/mismatch “limit test” methodology yielded clear classification among tissue types. The findings of this study demonstrate the efficacy of conventional Raman spectroscopy in classification of normal and malignant laryngopharyngeal tissues. A rigorous evaluation of the models with development of suitable fibreoptic probe may enable real-time Raman spectroscopic diagnosis of laryngopharyngeal cancers in future. PMID:21804932

Pujary, Parul; Maheedhar, K.; Krishna, C. Murali; Pujary, Kailesh

2011-01-01

198

Bioremediation potential of live and dead Spirulina: spectroscopic, kinetics and SEM studies.  

PubMed

Metal binding by algae has enormous potential for environmental bioremediation targeting towards detoxification of water bodies. The present work reports the use of live and dead Spirulina sp. for sorption of metals like Cr(3+), Ni(2+), Cu(2+), and Cr(6+) in form of Cr(2)O(7)(2-). Preliminary investigation shows that this biomass takes up substantial amount of metal ions indicated above. IR spectroscopic study, kinetics models, Langmuir and Freundlich adsorption isotherms, SEM analysis, and fluorescence microscopic study of Spirulina sp. and the Spirulina sp. treated with different metal ions have been employed to understand the sorption mechanism. It is hoped that live Spirulina sp. will be a strong candidate for management of industrial wastewater. PMID:17041959

Doshi, Hiren; Ray, Arabinda; Kothari, I L

2007-04-15

199

Molecular approach to the chemical characterization of fish-exuded kairomone: a Fourier transform infrared spectroscopic study  

Microsoft Academic Search

Diel vertical migration (DVM) bioassay-guided Fourier transform infrared spectroscopy can be a prominent non-destructive and\\u000a innovative approach for ecological studies. During the characterization of the nature of the fish-exuded kairomone, the peak\\u000a area results from the spectroscopic analysis of the control, fish-conditioned (F) and temperature incubated fish-conditioned\\u000a (IF) treatments of the DVM bioassays demonstrated that there was a strong correlation

Sara B. Akkas; Ayse O. Kepenek; Meryem Beklioglu; Feride Severcan

2010-01-01

200

Studies on Nephrite and Jadeite Jades by Fourier Transform Infrared (ftir) and Raman Spectroscopic Techniques  

NASA Astrophysics Data System (ADS)

The mineralogical properties of black nephrite jade from Western Australia are studied by Fourier transform infrared (FTIR) spectroscopy using both transmission and specular reflectance techniques in the 4000-400 cm-1 wavenumber region. The infrared absorption peaks in the 3700-3600 cm-1 region which are due to the O-H stretching mode provides a quantitative analysis of the Fe/(Fe+Mg) ratio in the mineral composition of jade samples. The Fe/(Fe+Mg) percentage in black nephrite is found to be higher than that in green nephrite, but comparable to that of actinolite (iron-rich nephrite). This implies that the mineralogy of black nephrite is closer to actinolite than tremolite. The jade is also characterized using Raman spectroscopy in the 1200-200 cm-1 region. Results from FTIR and Raman spectroscopic data of black nephrite jade are compared with those of green nephrite jade from New Zealand and jadeite jade from Myanmar. Black nephrite appears to have a slightly different chemical composition from green nephrite. Spectra from FTIR and Raman spectroscopic techniques were found to be useful in differentiating black nephrite, green nephrite, and green jadeite jades. Furthermore, data on refractive index, specific gravity, and hardness of black nephrite jade are measured and compared with those of green nephrite and of jadeite jade.

Tan, T. L.; Ng, L. L.; Lim, L. C.

2013-10-01

201

Spectroscopic and quantum chemical analysis of Isonicotinic acid methyl ester  

NASA Astrophysics Data System (ADS)

In this present study, an organic compound Isonicotinic acid methyl ester (INAME) was structurally characterized by FTIR, FT-Raman, and NMR and UV spectroscopy. The optimized geometrical parameters and energies of all different and possible conformers of INAME are obtained from Density Functional Theory (DFT) by B3LYP/6-311++G(d,p) method. There are three conformers (SI, SII-1, and SII-2) for this molecule (ground state). The most stable conformer of INAME is SI conformer. The molecular geometry and vibrational frequencies of INAME in the ground state have been calculated by using HF and density functional method (B3LYP) 6-311++G (d,p) basis set. Detailed vibrational spectral analysis has been carried out and assignments of the observed fundamental bands have been proposed on the basis of peak positions and relative intensities. The computed vibrational frequencies were compared with the experimental frequencies, which yield good agreement between observed and calculated frequencies. A study on the electronic properties, such as HOMO and LUMO energies were performed by time independent DFT approach. Besides, molecular electrostatic potential (MEP) and thermodynamic properties were performed. The electric dipole moment (?) and first hyper polarizability (?) values of the investigated molecule were computed using ab initio quantum mechanical calculations. The calculated results show that the INAME molecule may have microscopic nonlinear optical (NLO) behavior with non zero values. The 1H and 13C nuclear magnetic resonance (NMR) chemical shifts of the molecule were calculated by gauge independent atomic orbital (GIAO) method.

Shoba, D.; Periandy, S.; Govindarajan, M.; Gayathri, P.

2015-02-01

202

Spectroscopic and quantum chemical analysis of Isonicotinic acid methyl ester.  

PubMed

In this present study, an organic compound Isonicotinic acid methyl ester (INAME) was structurally characterized by FTIR, FT-Raman, and NMR and UV spectroscopy. The optimized geometrical parameters and energies of all different and possible conformers of INAME are obtained from Density Functional Theory (DFT) by B3LYP/6-311++G(d,p) method. There are three conformers (SI, SII-1, and SII-2) for this molecule (ground state). The most stable conformer of INAME is SI conformer. The molecular geometry and vibrational frequencies of INAME in the ground state have been calculated by using HF and density functional method (B3LYP) 6-311++G (d,p) basis set. Detailed vibrational spectral analysis has been carried out and assignments of the observed fundamental bands have been proposed on the basis of peak positions and relative intensities. The computed vibrational frequencies were compared with the experimental frequencies, which yield good agreement between observed and calculated frequencies. A study on the electronic properties, such as HOMO and LUMO energies were performed by time independent DFT approach. Besides, molecular electrostatic potential (MEP) and thermodynamic properties were performed. The electric dipole moment (?) and first hyper polarizability (?) values of the investigated molecule were computed using ab initio quantum mechanical calculations. The calculated results show that the INAME molecule may have microscopic nonlinear optical (NLO) behavior with non zero values. The (1)H and (13)C nuclear magnetic resonance (NMR) chemical shifts of the molecule were calculated by gauge independent atomic orbital (GIAO) method. PMID:25459608

Shoba, D; Periandy, S; Govindarajan, M; Gayathri, P

2015-02-01

203

Picosecond flash spectroscopic studies on ultraviolet stabilizers and stabilized polymers  

NASA Technical Reports Server (NTRS)

Spectroscopic and excited state decay kinetics are reported for monomeric and polymeric forms of ultraviolet stabilizers in the 2-(2'-hydroxyphenyl)-benzotriazole and 2-hydroxybenzophenone classes. For some of these molecules in various solvents at room temperature, (1) ground state absorption spectra, (2) emission spectra, (3) picosecond time-resolved transient absorption spectra, (4) ground state absorption recovery kinetics, (5) emission kinetics, and (6) transient absorption kinetics are reported. In the solid state at low temperatures, emission spectra and their temperature dependent kinetics up to approximately 200K as well as, in one case, the 12K excitation spectra of the observed dual emission are also reported.

Scott, G. W.

1982-01-01

204

Spectroscopic studies on gallic acid and its azo derivatives and their iron(III) complexes.  

PubMed

Azo gallic derivatives and their iron(III) complexes were synthesized and characterized. The stereochemistry and the mode of bonding of the complexes were achieved based on elemental analysis, UV-Vis and IR. The thermal behaviors of the complexes were studied. The effect of pH on the electronic absorption spectra of gallic acid and its azo derivatives are discussed. Different spectroscopic methods (molar ratio, straight line method, continuous variation, slope ratio and successive method) are applied for determination of stoichiometry and pK values for the complex formation of gallic acid with iron(III) in aqueous media. Iron(III) complexes of gallic acid is formed with different ratio: 1:1, 1:2, 1:3 and 1:4 (M:L). PMID:24211811

Masoud, Mamdouh S; Ali, Alaa E; Haggag, Sawsan S; Nasr, Nessma M

2014-01-01

205

Preferential binding of fisetin to the native state of bovine serum albumin: spectroscopic and docking studies.  

PubMed

We have investigated the binding of the biologically important flavonoid fisetin with the carrier protein bovine serum albumin using multi-spectroscopic and molecular docking methods. The binding constants were found to be in the order of 10(4) M(-1) and the number of binding sites was determined as one. MALDI-TOF analyses showed that one fisetin molecule binds to a single bovine serum albumin (BSA) molecule which is also supported by fluorescence quenching studies. The negative Gibbs free energy change (?G°) values point to a spontaneous binding process which occurs through the presence of electrostatic forces with hydrophobic association that results in a positive entropy change (+51.69 ± 1.18 J mol(-1) K(-1)). The unfolding and refolding of BSA in urea have been studied in absence and presence of fisetin using steady-state fluorescence and lifetime measurements. Urea denaturation studies indicate that fisetin is gradually released from its binding site on the protein. In the absence of urea, an increase in temperature that causes denaturation of the protein results in the release of fisetin from its bound state indicating that fisetin binds only to the native state of the protein. The circular dichroism (CD) and Fourier transform infrared (FTIR) spectroscopic studies showed an increase in % ?-helix content of BSA after binding with fisetin. Site marker displacement studies in accordance with the molecular docking results suggested that fisetin binds in close proximity of the hydrophobic cavity in site 1 (subdomain IIA) of the protein. The PEARLS (Program of Energetic Analysis of Receptor Ligand System) has been used to estimate the interaction energy of fisetin with BSA and the results are in good correlation with the experimental findings. PMID:23277393

Singha Roy, Atanu; Pandey, Nitin Kumar; Dasgupta, Swagata

2013-04-01

206

Spectroscopic Analysis of Hot Subdwarf Stars in the Globular Cluster NGC 6752  

NASA Astrophysics Data System (ADS)

We present a spectroscopic analysis of three hot subdwarf stars that are located in the globular cluster NGC 6752. The stars are B0852, B1754, and B2004. The analysis is based on observations obtained with the Far Ultraviolet Spectroscopic Explorer and the Cosmic Origins Spectrograph. The stars have effective temperatures ranging from 37,000 K to 40,000 K and gravities ranging from log g = 5.00 to 5.25. These parameters suggest that they are post-extreme horizontal branch stars. Our NLTE spectral synthesis analysis reveals that the abundances of C, O, Si, P, and S are subsolar by factors ranging from 10 to 1000. The abundances of N are slightly subsolar. The abundances of Fe and Ni observed in the star B1754 are subsolar and solar, respectively. The C, N, O, Si, P, S, and Fe abundances are consistent with the abundances observed in field sdB stars.

Chayer, P.; Dixon, W.

2014-04-01

207

Understanding the solid-state forms of fenofibrate--a spectroscopic and computational study.  

PubMed

The aim of this study was to investigate the structure of different solid-state forms of fenofibrate, a drug that lacks strong intermolecular interactions such as hydrogen bonding. In addition to a structural analysis of crystalline and amorphous fenofibrate using infrared and Raman spectroscopy combined with density functional theory calculations [B3LYP 6-31G(d)], solid-state changes that occur upon recrystallization of amorphous fenofibrate were monitored and described using in situ Raman spectroscopy. A comparison of the calculated vibrational spectra of a fenofibrate monomer and two dimer structures with the experimental vibrational spectra of crystalline and amorphous fenofibrate revealed conformational differences in the orientation of the two benzyl rings in the fenofibrate molecule and structural differences between the different solid-state forms in aliphatic parts of the drug molecule. The spectroscopic analysis suggests that non-hydrogen-bonded drug molecules are likely to exhibit more random molecular orientations and conformations in the amorphous phase since the weak intermolecular interactions that occur between such molecules can easily be disrupted. In situ Raman spectroscopy and multivariate analysis revealed multiple solid-state forms of fenofibrate, including the metastable crystalline form II, which were structurally analyzed with reference to the quantum chemical calculations. Overall, the study showed that vibrational spectroscopy, multivariate analysis, and quantum chemical modeling are well suited to investigate and characterize the structure of drug substances that exhibit only small structural differences between different solid-state forms. PMID:18590814

Heinz, Andrea; Gordon, Keith C; McGoverin, Cushla M; Rades, Thomas; Strachan, Clare J

2009-01-01

208

A General Chemistry Laboratory Theme: Spectroscopic Analysis of Aspirin  

NASA Astrophysics Data System (ADS)

In this paper, we describe the introduction of spectroscopy into the general chemistry laboratory using a series of experiments based on a common substance, aspirin. In the first lab the students synthesize and recrystallize aspirin and take melting points of their product, an aspirin standard, and salicylic acid. The students perform the remaining experiments on a rotating basis where the following four labs run simultaneously: structural characterization of the synthesized aspirin by IR and NMR; analysis of synthesized aspirin and commercial products by UV vis spectroscopy; analysis of synthesized aspirin and commercial products by HPLC; and analysis of calcium in commercial buffered aspirin tablets by AAS. In each of the analysis experiments, students collect, graph, and analyze their data using a spreadsheet. We have found that this series of labs has been very beneficial to our students. From the course evaluations, students indicate that they are beginning to understand how chemistry is applied outside of the classroom.

Byrd, Houston; O'Donnell, Stephen E.

2003-02-01

209

Microwave spectra of some chlorine and fluorine compounds. [spectroscopic analysis  

NASA Technical Reports Server (NTRS)

A computer-controlled microwave spectrometer was used to catalog reference spectra for chemical analysis. Tables of absorption frequencies, peak absorption intensities, and integrated intensities are shown for 21 organic compounds which contain chlorine, fluorine, or both.

White, W. F.

1975-01-01

210

FTIR-ATR-spectroscopic analysis of Bis-Crown ether based PVC-membranes  

Microsoft Academic Search

To get more information on the phase boundary and bulk membrane processes, the short and long time behaviour of potassium selective solvent polymeric membranes was studied. In parallel with the measurement of the dynamic response of model membranes, in situ spectroscopic measurements applying the Attenuated Total Reflection (ATR) technique in the infrared region, were carried out in solutions containing anions

K. Tóth; E. Lindner; E. Pungor; E. Zippel; R. Kellner

1988-01-01

211

Chemical and spectroscopic analysis of organic matter transformations during composting of pig manure  

Microsoft Academic Search

Composting of separated pig manure (SPM) was studied in an attempt to elaborate upon organic matter (OM) transformation during the process and define parameters for product maturity using both chemical and spectroscopical methods. Composting was performed in two piles and the following parameters were measured in 10 samples during 122 days of composting: temperature, ash content, C\\/N ratio, water-soluble organic

Jenn-Hung Hsu; Shang-Lien Lo

1999-01-01

212

Comment on “Quantitative comparison of analysis methods for spectroscopic optical coherence tomography”  

PubMed Central

In a recent paper by Bosschaart et al. [Biomed. Opt. Express 4, 2570 (2013)] various algorithms of time-frequency signal analysis have been tested for their performance in blood analysis with spectroscopic optical coherence tomography (sOCT). The measurement of hemoglobin concentration and oxygen saturation based on blood absorption spectra have been considered. Short time Fourier transform (STFT) was found as the best method for the measurement of blood absorption spectra. STFT was superior to other methods, such as dual window Fourier transform. However, the algorithm proposed by Bosschaart et al. significantly underestimates values of blood oxygen saturation. In this comment we show that this problem can be solved by thorough design of STFT algorithm. It requires the usage of a non-gaussian shape of STFT window that may lead to an excellent reconstruction of blood absorption spectra from OCT interferograms. Our study shows that sOCT can be potentially used for estimating oxygen saturation of blood with the accuracy below 1% and the spatial resolution of OCT image better than 20 ?m. PMID:25401015

Kraszewski, Maciej; Trojanowski, Micha?; Str?kowski, Marcin R.

2014-01-01

213

Millimeter-Wave Spectroscopic and Collisional Studies of Molecules and Molecular Ions  

NASA Astrophysics Data System (ADS)

Molecular spectroscopy in the millimeter- and submillimeter-wave regions is an important tool in molecular physics. Information on molecular motions and interactions is obtained from spectroscopic studies of energy levels and collisions. This information and the data from which it is derived are essential in remote sensing of the atmosphere and the interstellar medium. Remote sensing at submillimeter wavelengths is now possible, making higher frequency and quantum number measurements of known interstellar species like water, propionitrile and ethyl alcohol necessary. Remote sensing improvements have also facilitated the need for spectral data on suspected interstellar molecules like propylene. The desire to extract quantitative information from atmospheric remote sensing has resulted in the need for a better understanding of the molecular interactions that cause pressure broadening. The use of a cold molecular ion to magnify the effects of intermolecular interactions has serious implications for pressure broadening theory. The measurement and analysis of rotational spectra of the asymmetric rotors water and propionitrile and the internal rotors propylene and ethyl alcohol are presented. These investigations provide the data and analysis necessary for astronomical observation. The ethyl alcohol investigation is the first experimental millimeter-wave study of a molecule with an asymmetric internal rotor. This study provides the data necessary for detailed theoretical modeling of this type of problem. A novel new experimental technique for generating and studying molecular ions is presented. The first temperature dependent microwave pressure broadening study of a molecular ion colliding with a neutral molecule, HCO^{+} on H_2 , is presented.

Pearson, John Christoffersen

1995-01-01

214

A Spectroscopic Study of Anomalous Stellar Populations in M67  

NASA Astrophysics Data System (ADS)

A population of so-called "yellow straggler" stars occupy precarious color magnitude diagram positions in the old open cluster M67 that cannot be explained by standard single star evolution theory. These stars may have been formed by Roche lobe overflow mass transfer in close binary systems. We present new radial velocities and spectroscopic abundances of M67 yellow stragglers to test this hypothesis, and find that these objects possess a high binary frequency, but no enhancements of s-process elements that might be a smoking gun signature of mass transfer. Observations were conducted using the WIYN 3.5 m telescope in conjunction with the HYDRA spectrograph at Kitt Peak National Observatory. Support for this project was provided by NSF grants AST 09-08342, AST 0607567, and AST 1211699.

McGahee, Courtney; King, Jeremy R.; Deliyannis, Constantine P.

2015-01-01

215

Structural and spectroscopic studies of thin film of silver nanoparticles  

NASA Astrophysics Data System (ADS)

We report the deposition of thin film of silver (Ag) nanoparticles by wet chemical method. The as-synthesized Ag nanoparticles have been characterized by X-ray diffraction (XRD), field emission scanning electron microscopy (FESEM), X-ray energy dispersive spectroscopy (EDS), field emission transmission electron microscopy (FETEM) and high-resolution TEM (HRTEM), UV-vis spectroscopy and thermogravimetric-differential thermal analysis (TG-DTA) respectively. FESEM image indicates that the silver film prepared on the quartz substrate is smooth and dense. XRD pattern reveals the face-centered cubic (fcc) structure of silver nanoparticles. EDS spectrum indicates that samples are nearly stoichiometric. From TEM analysis, it is found that the size of high purity Ag nanoparticles is ranging from 10 to 20 nm with slight agglomeration. Absorption in UV-vis region by these nanoparticles is characterized by the features reported in the literature, namely, a possible Plasmon peak at ˜403 nm. Optical absorbance spectra analysis reveals that the Ag film has an indirect band structure with bandgap energy 3.88 eV. TGA/DTA studies revealed that a considerable weight loss occurs between 175 and 275 °C; and the reaction is exothermic.

Khan, M. A. Majeed; Kumar, Sushil; Ahamed, Maqusood; Alrokayan, Salman A.; Alsalhi, M. S.; Alhoshan, Mansour; Aldwayyan, A. S.

2011-10-01

216

RAMAN SPECTROSCOPIC ANALYSIS OF FERTILIZERS AND PLANT TISSUE FOR PERCHLORATE  

EPA Science Inventory

Raman spectroscopy, without the need for prior chromatographic separation, was used for qualitative and quantitative analysis of 59 samples of fertilizers for perchlorate (ClO4-). These primarily lawn and garden products had no known link to Chile saltpeter, which is known to con...

217

[FTIR spectroscopic study of broad bean diseased leaves].  

PubMed

In the present paper, broad bean rust, fusarium rhizome rot, broad bean zonate spot, yellow leaf curl virus and normal leaves were studied using Fourier transform infrared spectroscopy combined with chemometrics. The results show that the spectra of samples were similar, only with minor differences in absorption intensity of several peaks. Second derivative analyses show that the significant difference of all samples was in the range of 1200-700 cm(-1). The data in the range of 1 200-700 cm(-1) were selected to evaluate correlation coefficients, hierarchical cluster analysis (HCA) and principal component analysis (PCA). Results showed that the correlation coefficients are larger than 0.928 not only between the healthy leaves, but also between the same diseased leaves. The values between healthy and diseased leaves, and among diseased leaves, are all declined. HCA and PCA yielded about 73.3% and 82.2% accuracy, respectively. This study demonstrated that FTIR techniques might be used to detect crop diseases. PMID:22827057

Li, Zhi-yong; Liu, Gang; Li, Lun; Ou, Quan-hong; Zhao, Xing-xiang; Zhang, Li; Zhou, Xiang-ping; Wang, Lu-xiang

2012-05-01

218

Spectroscopic investigation and hydrogen-bonding analysis of triazinones.  

PubMed

NIR FT-Raman, FTIR and UV-vis spectra of the herbicide metamitron were recorded and analyzed. The aromaticities, equilibrium geometries, bonding features, electrostatic potentials, and harmonic vibrational wavenumbers of the monomers and dimers of triazinone derivatives were also investigated with the aid of BLYP/6-311 G(df, p) density functional theory. Features in the vibrational spectra were assigned with the aid of the VEDA.4 program. The calculated results were a good match to the experimental data obtained from FTIR, Raman, and electronic absorption spectra. Mulliken population analysis was performed on the atomic charges and the HOMO-LUMO energies were also calculated. NBO analysis highlighted the intra- and intermolecular N-H…O and C-H…O hydrogen bonds in the crystal structures of the triazinones. The solvent effect was calculated using time-dependent density functional theory in combination with the polarizable continuum model. PMID:22350295

Dhas, Devadhas Arul; Joe, Isaac Hubert; Roy, Solomon Dawn Dharma; Balachandran, Sreedharan

2012-08-01

219

Spectroscopical Analysis of Mechano-chemically Activated Surfaces  

E-print Network

. Crystal plane separation, d, as measured using Bragg?s law and the XRD spectra for each sample .................................................................... 66 Table 8. Bragg?s law is used to calculate planar separation as a function... neutron and an electron cloud. The structure of the electron cloud is such that every electron has a distinct energy1-2. X-ray spectroscopy for crystal structure analysis was first implemented by W.H. Bragg in 19113. Bragg used an high energy electrons...

Cooper, Rodrigo

2012-10-19

220

Interaction of an aluminum atom with a closed subshell metal atom: Spectroscopic analysis of AlZn  

E-print Network

Interaction of an aluminum atom with a closed subshell metal atom: Spectroscopic analysis of Al-block main group element, aluminum, and the 3d series of transi- tion metal atoms. Although the bonding in Al

Morse, Michael D.

221

In-beam spectroscopic studies of $^{44}$S nucleus  

E-print Network

The structure of the $^{44}$S nucleus has been studied at GANIL through the one proton knock-out reaction from a $^{45}$Cl secondary beam at 42 A$\\cdot$MeV. The $\\gamma$ rays following the de-excitation of $^{44}$S were detected in flight using the 70 BaF${_2}$ detectors of the Ch\\^{a}teau de Cristal array. An exhaustive $\\gamma\\gamma$-coincidence analysis allowed an unambiguous construction of the level scheme up to an excitation energy of 3301 keV. The existence of the spherical 2$^+_2$ state is confirmed and three new $\\gamma$-ray transitions connecting the prolate deformed 2$^+_1$ level were observed. Comparison of the experimental results to shell model calculations further supports a prolate and spherical shape coexistence with a large mixing of states built on the ground state band in $^{44}$S.

L. Caceres; D. Sohler; S. Grévy; O. Sorlin; Zs. Dombradi; B. Bastin; N. L. Achouri; J. C. Angélique; F. Azaiez; D. Baiborodin; R. Borcea; C. Bourgeois; A. Buta; A. Bürger; R. Chapman; J. C. Dalouzy; Z. Dlouhy; A. Drouard; Z. Elekes; S. Franchoo; L. Gaudefroy; S. Iacob; B. Laurent; M. Lazar; X. Liang; E. Liénard; J. Mrazek; L. Nalpas; F. Negoita; F. Nowacki; N. A. Orr; Y. Penionzhkevich; Zs. Podolyak; F. Pougheon; A. Poves; P. Roussel-Chomaz; M. G. Saint-Laurent; M. Stanoiu; I. Stefan

2012-01-06

222

Breath Analysis Using Laser Spectroscopic Techniques: Breath Biomarkers, Spectral Fingerprints, and Detection Limits  

PubMed Central

Breath analysis, a promising new field of medicine and medical instrumentation, potentially offers noninvasive, real-time, and point-of-care (POC) disease diagnostics and metabolic status monitoring. Numerous breath biomarkers have been detected and quantified so far by using the GC-MS technique. Recent advances in laser spectroscopic techniques and laser sources have driven breath analysis to new heights, moving from laboratory research to commercial reality. Laser spectroscopic detection techniques not only have high-sensitivity and high-selectivity, as equivalently offered by the MS-based techniques, but also have the advantageous features of near real-time response, low instrument costs, and POC function. Of the approximately 35 established breath biomarkers, such as acetone, ammonia, carbon dioxide, ethane, methane, and nitric oxide, 14 species in exhaled human breath have been analyzed by high-sensitivity laser spectroscopic techniques, namely, tunable diode laser absorption spectroscopy (TDLAS), cavity ringdown spectroscopy (CRDS), integrated cavity output spectroscopy (ICOS), cavity enhanced absorption spectroscopy (CEAS), cavity leak-out spectroscopy (CALOS), photoacoustic spectroscopy (PAS), quartz-enhanced photoacoustic spectroscopy (QEPAS), and optical frequency comb cavity-enhanced absorption spectroscopy (OFC-CEAS). Spectral fingerprints of the measured biomarkers span from the UV to the mid-IR spectral regions and the detection limits achieved by the laser techniques range from parts per million to parts per billion levels. Sensors using the laser spectroscopic techniques for a few breath biomarkers, e.g., carbon dioxide, nitric oxide, etc. are commercially available. This review presents an update on the latest developments in laser-based breath analysis. PMID:22408503

Wang, Chuji; Sahay, Peeyush

2009-01-01

223

An expert system for spectroscopic analysis of rocket engine plumes  

NASA Technical Reports Server (NTRS)

The expert system described in this paper analyzes spectral emissions of rocket engine exhaust plumes and shows major promise for use in engine health diagnostics. Plume emission spectroscopy is an important tool for diagnosing engine anomalies, but it is time-consuming and requires highly skilled personnel. The expert system was created to alleviate such problems. The system accepts a spectral plot in the form of wavelength vs intensity pairs and finds the emission peaks in the spectrum, lists the elemental emitters present in the data and deduces the emitter that produced each peak. The system consists of a conventional language component and a commercially available inference engine that runs on an Apple Macintosh computer. The expert system has undergone limited preliminary testing. It detects elements well and significantly decreases analysis time.

Reese, Greg; Valenti, Elizabeth; Alphonso, Keith; Holladay, Wendy

1991-01-01

224

Spectroscopic analysis of solar and cosmic X-ray spectra. 1: The nature of cosmic X-ray spectra and proposed analytical techniques  

NASA Technical Reports Server (NTRS)

Techniques for the study of the solar corona are reviewed as an introduction to a discussion of modifications required for the study of cosmic sources. Spectroscopic analysis of individual sources and the interstellar medium is considered. The latter was studied via analysis of its effect on the spectra of selected individual sources. The effects of various characteristics of the ISM, including the presence of grains, molecules, and ionization, are first discussed, and the development of ISM models is described. The expected spectral structure of individual cosmic sources is then reviewed with emphasis on supernovae remnants and binary X-ray sources. The observational and analytical requirements imposed by the characteristics of these sources are identified, and prospects for the analysis of abundances and the study of physical parameters within them are assessed. Prospects for the spectroscopic study of other classes of X-ray sources are also discussed.

Walker, A. B. C., Jr.

1975-01-01

225

Spectroscopic study of ionic liquid adsorption from solution onto gold.  

PubMed

Gold was exposed to ethanol solutions containing 0.1 wt% 1-hexyl-3-methyl-imidazolium bis(trifluoromethanesulfonyl)imide (HMIM NTf2), an ionic liquid (IL). The resulting adsorbed layers were interrogated using X-ray photoelectron spectroscopy (XPS - both conventional and synchrotron-based) and spectroscopic ellipsometry. Ellipsometry indicated that the adsorbed layer thickness was smaller than the size of an IL ion pair, with an average determined layer thickness of 0.15 nm. This value indicates that the adsorbed layer on gold is most likely patchy. Conventional XPS revealed that the IL adsorbs irreversibly to gold, with equal amounts of anion and cation in the adsorbed layer. High signal-to-noise synchrotron XPS spectra permitted detailed deconvolution of the S 2p and N 1s peaks for the IL-treated gold, providing more information on adsorbed layer composition and structure. Spectra acquired as a function of X-ray exposure time indicate that non-interacting physisorbed IL components are preferentially removed at the expense of surface bound components, and that anion and cation are both present in the surface bound layer, and also in the layer above. A model structure for the IL adsorbed on gold is proposed. PMID:25567107

Beattie, David A; Harmer-Bassell, Sarah L; Ho, Tracey T M; Krasowska, Marta; Ralston, John; Sellapperumage, Pasindu M F; W?sik, Patryk

2015-01-28

226

Spectroscopic ellipsometry studies of HF treated Si (100) surfaces  

NASA Technical Reports Server (NTRS)

Both ex situ and in situ spectroscopic ellipsometry (SE) measurements were employed to investigate the effect of HF cleaning on Si surfaces. The hydrogen-terminated (H-terminated) Si surface was modeled as an equivalent dielectric layer, and monitored in real time by SE measurements. The SE analyses indicate that, after a 20-sec 9:1 HF dip without rinse, the Si (100) surface was passivated by the hydrogen termination and remained chemically stable. Roughness of the HF-etched bare Si (100) surface was observed, in an ultrahigh vacuum chamber (UHV), and analyzed by the in situ SE. Evidence for desorption of the H-terminated Si surface layer, after being heated to about 550 C in the UHV chamber, is presented and discussed. This is the first use of an ex situ and in situ real-time, nondestructive technique capable of showing state of passivation, the rate of reoxidation, and the surface roughness of the H-terminated Si surfaces.

Yao, Huade; Woollam, John A.; Alterovitz, Samuel A.

1993-01-01

227

Spectroscopic ellipsometry studies of HF treated Si (100) surfaces  

NASA Technical Reports Server (NTRS)

Both ex situ and in situ spectroscopic ellipsometry (SE) measurements were employed to investigate the effects of HF cleaning on Si surfaces. The hydrogen-terminated (H-terminated) Si surface was modeled as an equivalent dielectric layer, and monitored in real time by SE measurements. The SE analyses indicate that after a 20-s 9:1 HF dip without rinse, the Si(100) surface was passivated by the hydrogen termination and remained chemically stable. Roughness of the HF-etched bare Si(100) surface was observed, in an ultrahigh vacuum (UHV) chamber, and analyzed by the in situ SE. Evidence for desorption of the H-terminated Si surface-layer, after being heated to approximately 550 C in the UHV chamber, is presented and discussed. This is the first use of an ex situ and in situ real-time, nondestructive technique capable of showing state of passivation, the rate of reoxidation, and the surface roughness of the H-terminated Si surfaces.

Yao, Huade; Woollam, John A.; Alterovitz, Samuel A.

1993-01-01

228

Photometric and spectroscopic study of low mass embedded star clusters in reflection nebulae  

E-print Network

An analysis of the candidate embedded stellar systems in the reflection nebulae vdBH-RN26, vdBH-RN38, vdBH-RN53a, GGD20, ESO95-RN18 and NGC6595 is presented. Optical spectroscopic data from CASLEO (Argentina) in conjunction with near infrared photometry from the 2MASS Point Source Catalogue were employed. The analysis is based on source surface density, colour-colour and colour-magnitude diagrams together with theoretical pre-main sequence isochrones. We take into account the field population affecting the analysis by carrying out a statistical subtraction. The fundamental parameters for the stellar systems were derived. The resulting ages are in the range 1-4 Myr and the objects are dominated by pre-main sequence stars. The observed masses locked in the clusters are less than 25 solar masses. The studied systems have no stars of spectral types earlier than B, indicating that star clusters do not necessarily evolve through an HII region phase. The relatively small locked mass combined with the fact that they ...

Soares, J B; Ahumada, A V; Claria, J J

2004-01-01

229

Photometric and spectroscopic study of low mass embedded star clusters in reflection nebulae  

E-print Network

An analysis of the candidate embedded stellar systems in the reflection nebulae vdBH-RN26, vdBH-RN38, vdBH-RN53a, GGD20, ESO95-RN18 and NGC6595 is presented. Optical spectroscopic data from CASLEO (Argentina) in conjunction with near infrared photometry from the 2MASS Point Source Catalogue were employed. The analysis is based on source surface density, colour-colour and colour-magnitude diagrams together with theoretical pre-main sequence isochrones. We take into account the field population affecting the analysis by carrying out a statistical subtraction. The fundamental parameters for the stellar systems were derived. The resulting ages are in the range 1-4 Myr and the objects are dominated by pre-main sequence stars. The observed masses locked in the clusters are less than 25 solar masses. The studied systems have no stars of spectral types earlier than B, indicating that star clusters do not necessarily evolve through an HII region phase. The relatively small locked mass combined with the fact that they are not numerous in catalogues suggests that these low mass clusters are not important donors of stars to the field populations.

J. B. Soares; E. Bica; A. V. Ahumada; J. J. Claria

2004-11-07

230

Fourier transform infrared spectroscopic analysis of cell differentiation  

NASA Astrophysics Data System (ADS)

Stem cells and its differentiations have got a lot of attentions in regenerative medicine. The process of differentiations, the formation of tissues, has become better understood by the study using a lot of cell types progressively. These studies of cells and tissue dynamics at molecular levels are carried out through various approaches like histochemical methods, application of molecular biology and immunology. However, in case of using regenerative sources (cells, tissues and biomaterials etc.) clinically, they are measured and quality-controlled by non-invasive methods from the view point of safety. Recently, the use of Fourier Transform Infrared spectroscopy (FT-IR) has been used to monitor biochemical changes in cells, and has gained considerable importance. The objective of this study is to establish the infrared spectroscopy of cell differentiation as a quality control of cell sources for regenerative medicine. In the present study, as a basic study, we examined the adipose differentiation kinetics of preadipocyte (3T3-L1) and the osteoblast differentiation kinetics of bone marrow mesenchymal stem cells (Kusa-A1) to analyze the infrared absorption spectra. As a result, we achieved to analyze the adipose differentiation kinetics using the infrared absorption peak at 1739 cm-1 derived from ester bonds of triglyceride and osteoblast differentiation kinetics using the infrared absorption peak at 1030 cm-1 derived from phosphate groups of calcium phosphate.

Ishii, Katsunori; Kimura, Akinori; Kushibiki, Toshihiro; Awazu, Kunio

2007-02-01

231

The passivation of vanadium contaminants in model fluid cracking catalysts (FCC): Spectroscopic studies  

Microsoft Academic Search

This paper reviews literature data on model fluid cracking catalysts (FCC) and reports results of spectroscopic studies performed in their laboratories for catalysts in which vanadium has been passivated by tin. Moessbauer spectroscopy, luminescence, X-ray powder diffraction and electron paramagnetic methods have been used to monitor vanadium-tin interactions in all the catalysts studied.

S. L. Suib; M. W. Anderson; M. L. Occelli

1988-01-01

232

Spectroscopic study of gold nanoparticle formation through high intensity laser irradiation of solution  

SciTech Connect

A spectroscopic study of the gold nanoparticle (NP) formation by high-intensity femtosecond laser irradiation of a gold ion solution was reported. The effect of varying energy density of the laser on the formation of gold NPs was also investigated. The surface plasmon resonance (SPR) peak of the gold nanocolloid in real-time UV-visible absorption spectra during laser irradiation showed a distinctive progress; the SPR absorption peak intensity increased after a certain irradiation time, reached a maximum and then gradually decreased. During this absorption variation, at the same time, the peak wavelength changed from 530 to 507 nm. According to an empirical equation derived from a large volume of experimental data, the estimated mean size of the gold NPs varied from 43.4 to 3.2 nm during the laser irradiation. The mean size of gold NPs formed at specific irradiation times by transmission electron microscopy showed the similar trend as that obtained in the spectroscopic analysis. From these observations, the formation mechanism of gold NPs during laser irradiation was considered to have two steps. The first is a reduction of gold ions by reactive species produced through a non-linear reaction during high intensity laser irradiation of the solution; the second is the laser fragmentation of produced gold particles into smaller pieces. The gold nanocolloid produced after the fragmentation by excess irradiation showed high stability for at least a week without the addition of any dispersant because of the negative charge on the surface of the nanoparticles probably due to the surface oxidation of gold nanoparticles. A higher laser intensity resulted in a higher efficiency of gold NPs fabrication, which was attributed to a larger effective volume of the reaction.

Nakamura, Takahiro, E-mail: nakamu@tagen.tohoku.ac.jp; Sato, Shunichi [Institute of Multidisciplinary Research for Advanced Materials (IMRAM), Tohoku University, Katahira 2-1-1, Aoba-ku, Sendai 980-8577 (Japan); Herbani, Yuliati [Research Center for Physics, Indonesian Institute of Science, Kawasan Puspiptek Serpong Gedung 440, JI. Raya Puspiptek, Serpong, Tangerang Banten 15314 (Indonesia); Ursescu, Daniel; Banici, Romeo; Dabu, Razvan Victor [National Institute for Laser, Plasma and Radiation Physics (NILPRP), Laser Department, Atomistilor street 409, P. O. Box MG-36, 077125 Bucharest (Romania)

2013-08-15

233

Spectroscopic study of gold nanoparticle formation through high intensity laser irradiation of solution  

NASA Astrophysics Data System (ADS)

A spectroscopic study of the gold nanoparticle (NP) formation by high-intensity femtosecond laser irradiation of a gold ion solution was reported. The effect of varying energy density of the laser on the formation of gold NPs was also investigated. The surface plasmon resonance (SPR) peak of the gold nanocolloid in real-time UV-visible absorption spectra during laser irradiation showed a distinctive progress; the SPR absorption peak intensity increased after a certain irradiation time, reached a maximum and then gradually decreased. During this absorption variation, at the same time, the peak wavelength changed from 530 to 507 nm. According to an empirical equation derived from a large volume of experimental data, the estimated mean size of the gold NPs varied from 43.4 to 3.2 nm during the laser irradiation. The mean size of gold NPs formed at specific irradiation times by transmission electron microscopy showed the similar trend as that obtained in the spectroscopic analysis. From these observations, the formation mechanism of gold NPs during laser irradiation was considered to have two steps. The first is a reduction of gold ions by reactive species produced through a non-linear reaction during high intensity laser irradiation of the solution; the second is the laser fragmentation of produced gold particles into smaller pieces. The gold nanocolloid produced after the fragmentation by excess irradiation showed high stability for at least a week without the addition of any dispersant because of the negative charge on the surface of the nanoparticles probably due to the surface oxidation of gold nanoparticles. A higher laser intensity resulted in a higher efficiency of gold NPs fabrication, which was attributed to a larger effective volume of the reaction.

Nakamura, Takahiro; Herbani, Yuliati; Ursescu, Daniel; Banici, Romeo; Dabu, Razvan Victor; Sato, Shunichi

2013-08-01

234

Raman spectroscopic study of Lactarius spores (Russulales, Fungi)  

NASA Astrophysics Data System (ADS)

Fungi are important organisms in ecosystems, in industrial and pharmaceutical production and are valuable food sources as well. Classical identification is often time-consuming and specialistic. In this study, Raman spectroscopy is applied to the analysis of fungal spores of Lactarius, an economically and ecologically important genus of Basidiomycota. Raman spectra of spores of Lactarius controversus Pers.: Fr., Lactarius lacunarum (Romagn.) ex Hora, Lactarius quieticolor Romagn. and Lactarius quietus (Fr.: Fr.) Fr. are reported for the first time. The spectra of these species show large similarity. These spectra are studied and compared with the Raman spectra of reference substances known to occur in macrofungi, including saccharides, lipids and some minor compounds that may serve as specific biomarkers (adenine, ergosterol and glycine). Most Raman bands could be attributed to specific components. In agreement with the biological role of fungal spores, high amounts of lipids were observed, the main fatty acid being oleate. In addition to different types of lipids and phospholipids, the polysaccharides chitin and amylopectin could be detected as well. The presence of trehalose is not equivocally shown, due to overlapping bands. Raman band positions are reported for the observed bands of the different species and reference products.

De Gussem, Kris; Vandenabeele, Peter; Verbeken, Annemieke; Moens, Luc

2005-10-01

235

Supernova search at intermediate z. I. Spectroscopic analysis  

E-print Network

We study 8 supernovae discovered as part of the International Time Programme (ITP) project ``Omega and Lambda from Supernovae and the Physics of Supernova Explosions'' at the European Northern Observatory (ENO). The goal of the project is to increase the sample of intermediate redshift (0.1

G. Altavilla; P. Ruiz-Lapuente; A. Balastegui; J. Mendez; S. Benetti; M. Irwin; K. Schahmaneche; C. Balland; R. Pain; N. Walton

2005-02-20

236

Application of Spectroscopic Methods for Structural Analysis of Chitin and Chitosan  

PubMed Central

Chitin, the second most important natural polymer in the world, and its N-deacetylated derivative chitosan, have been identified as versatile biopolymers for a broad range of applications in medicine, agriculture and the food industry. Two of the main reasons for this are firstly the unique chemical, physicochemical and biological properties of chitin and chitosan, and secondly the unlimited supply of raw materials for their production. These polymers exhibit widely differing physicochemical properties depending on the chitin source and the conditions of chitosan production. The presence of reactive functional groups as well as the polysaccharide nature of these biopolymers enables them to undergo diverse chemical modifications. A complete chemical and physicochemical characterization of chitin, chitosan and their derivatives is not possible without using spectroscopic techniques. This review focuses on the application of spectroscopic methods for the structural analysis of these compounds. PMID:20559489

Kumirska, Jolanta; Czerwicka, Ma?gorzata; Kaczy?ski, Zbigniew; Bychowska, Anna; Brzozowski, Krzysztof; Thöming, Jorg; Stepnowski, Piotr

2010-01-01

237

A mass spectroscopic analysis of {gamma}-GPS films  

SciTech Connect

Preparation of substrates for painting or adhesive bonding frequently includes roughening through sanding, chemical etching, or gritblasting. Increased roughness can improve interfacial strength and durability due to increased mechanical interlocking, increased surface area, and improved wettability of the substrate. The chemical reactivity of the surface with the organic phase may be affected as well, perhaps related to the strain energy stored in the surface regions through the intense plastic deformation that occurs. Unfortunately, the chemistry of interactions taking place near a surface that has been roughened is difficult to access analytically by some of the more useful techniques such as infrared spectroscopy. This paper discusses analysis of nonreflective grit-blasted surfaces using mass spectroscopy of species which were either sputtered off using an ion beam (Static Secondary Ion Mass Spectroscopy, or SSIMS) or thermally desorbed as neutrals using a pulsed laser and then post-ionized using a secondary laser (Laser Desorption-Laser Ionization Mass Spectroscopy, or LDLIMS). Both of these techniques exhibit sub-nanometer sensitivity and provide significant information as to the chemistry and structure of the surface regions. In a current application of {gamma}-glycidoxypropyltrimethoxysilane ({gamma}-GPS) for the pre-treatment of grit-blasted aluminum before adhesive bonding, certain factors related to the handling of the primer solution and to the application technique were found to significantly affect the performance of the adhesive bond under long-term aging conditions including stress and humidity. To understand why these parameters are important and to potentially improve the pretreatment process even further, the authors have been investigating how the structure and reactivity of these silane films are related to the application techniques.

Dillingham, R.G.; Boerio, F.J.; Bertelsen, C. [Univ. of Cincinnati, OH (United States); Savina, M.R.; Lykke, K.; Calaway, W. [Univ. of Cincinnati, OH (United States)

1996-12-31

238

Detection and Monitoring of Neurotransmitters - a Spectroscopic Analysis  

PubMed Central

Objectives We demonstrate that confocal Raman mapping spectroscopy provides rapid, detailed and accurate neurotransmitter analysis, enabling millisecond time resolution monitoring of biochemical dynamics. As a prototypical demonstration of the power of the method, we present real-time in vitro serotonin, adenosine, and dopamine detection, and dopamine diffusion in an inhomogeneous organic gel, which was used as a substitute for neurologic tissue. Materials and Methods Dopamine, adenosine and serotonin were used to prepare neurotransmitter solutions in DI water. The solutions were applied to the surfaces of glass slides, where they inter-diffused. Raman mapping was achieved by detecting non-overlapping spectral signatures characteristic of the neurotransmitters with an alpha 300 WITec confocal Raman system, using 532 nm Nd:YAG laser excitation. Every local Raman spectrum was recorded in milliseconds and complete Raman mapping in a few seconds. Results Without damage, dyeing, or preferential sample preparation, confocal Raman mapping provided positive detection of each neurotransmitter, allowing association of the high-resolution spectra with specific micro-scale image regions. Such information is particularly important for complex, heterogeneous samples, where changes in composition can influence neurotransmission processes. We also report an estimated dopamine diffusion coefficient two orders of magnitude smaller than that calculated by the flow-injection method. Conclusions Accurate nondestructive characterization for real-time detection of neurotransmitters in inhomogeneous environments without the requirement of sample labeling is a key issue in neuroscience. Our work demonstrates the capabilities of Raman spectroscopy in biological applications, possibly providing a new tool for elucidating the mechanism and kinetics of deep brain stimulation. PMID:22989218

Manciu, Felicia S.; Lee, Kendall H.; Durrer, William G.; Bennet, Kevin E.

2012-01-01

239

A COMPREHENSIVE SPECTROSCOPIC ANALYSIS OF DB WHITE DWARFS  

SciTech Connect

We present a detailed analysis of 108 helium-line (DB) white dwarfs based on model atmosphere fits to high signal-to-noise optical spectroscopy. We derive a mean mass of 0.67 M{sub sun} for our sample, with a dispersion of only 0.09 M{sub sun}. White dwarfs also showing hydrogen lines, the DBA stars, comprise 44% of our sample, and their mass distribution appears similar to that of DB stars. As in our previous investigation, we find no evidence for the existence of low-mass (M < 0.5 M{sub sun}) DB white dwarfs. We derive a luminosity function based on a subset of DB white dwarfs identified in the Palomar-Green Survey. We show that 20% of all white dwarfs in the temperature range of interest are DB stars, although the fraction drops to half this value above T{sub eff} {approx} 20,000 K. We also show that the persistence of DB stars with no hydrogen features at low temperatures is difficult to reconcile with a scenario involving accretion from the interstellar medium, often invoked to account for the observed hydrogen abundances in DBA stars. We present evidence for the existence of two different evolutionary channels that produce DB white dwarfs: the standard model where DA stars are transformed into DB stars through the convective dilution of a thin hydrogen layer and a second channel where DB stars retain a helium atmosphere throughout their evolution. We finally demonstrate that the instability strip of pulsating V777 Her white dwarfs contains no non-variables, if the hydrogen content of these stars is properly accounted for.

Bergeron, P.; Wesemael, F.; Dufour, Pierre; Beauchamp, A.; Hunter, C.; Gianninas, A.; Limoges, M.-M.; Dufour, Patrick; Fontaine, G. [Departement de Physique, Universite de Montreal, C.P. 6128, Succ. Centre-Ville, Montreal, QC H3C 3J7 (Canada); Saffer, Rex A. [Strayer University, 234 Mall Boulevard, Suite G-50, King of Prussia, PA 19406 (United States); Ruiz, M. T. [Departamento de Astronomia, Universidad de Chile, Casilla 36-D, Santiago (Chile); Liebert, James, E-mail: bergeron@astro.umontreal.ca, E-mail: wesemael@astro.umontreal.ca, E-mail: gianninas@astro.umontreal.ca, E-mail: limoges@astro.umontreal.ca, E-mail: dufourpa@astro.umontreal.ca, E-mail: fontaine@astro.umontreal.ca, E-mail: alain.beauchamp@fti-ibis.com, E-mail: chris.hunter@yale.edu, E-mail: rex.saffer@strayer.edu, E-mail: mtruiz@das.uchile.cl [Steward Observatory, University of Arizona, Tucson, AZ 85721 (United States)

2011-08-10

240

Spectroscopic Analysis of Flooded Craters from Oceanus Procellarum  

NASA Astrophysics Data System (ADS)

The last major phases of lunar volcanism produced compositionally unique, high-titanium basalts that are not observed elsewhere on the Moon's surface or earlier in its history. These volcanic deposits include some of the Moon's most extensive flows and age estimates suggest that these basalts are among the youngest. These flows are concentrated in Oceanus Procellarum, a very large volcanic province on the lunar near side. Investigations using the Moon Mineralogy Mapper (M3) data have shown that these basalts exhibit strong mineralogical variations, with compositions strongly dominated by either high -Ca pyroxene, or low-Ca pyroxene, or olivine, and even a combination of these minerals. Following the surprising high olivine content of the crater Marius, we examine other flooded craters of the large Oceanus Procellarum (O.P.) province to characterize the uniquess, or not, of Marius. If a large number of flooded craters within O.P. exhibits similar high-olivine content, this will help us to constrain the magmatic history of the last major phases of lunar volcanism. The Moon Mineralogy Mapper (M3) onboard the Indian Space Research Organization's (ISRO) Chandrayaan-1 Spacecraft is an imaging spectrometer that imaged the Moon in 85 spectral channels with a combination of high spectral and spatial mapping, enabling spectra to be placed in a geological context. M3 data have a spectral range from 460 to 3000 nm, and a spectral resolution of 20 to 40 nm. This range allows detailed investigations of the 1 and 2 ?m absorption bands characteristic of mafic minerals on the lunar surface. A selection of flooded craters has been performed to investigate their spectral properties. Craters with unbreached walls have been selected as much as possible in order to better constrain the origin of the volcanic flows. Preliminary results show that few craters share the high-olivine content properties of Marius. Compositionally, crater Billy seems to be the closest one, and to a certain extent the craters Plato, Hansteen and Flamsteed G (although the later one is clearly connected to the surroundings lava flows through its breached walls). More detailed analysis will be performed to highlights the similarities and differences of these flooded craters from a spectral point of view.

Besse, Sebastien; Staid, Matthew; Hiesinger, Harald

2013-04-01

241

A SPECTROSCOPIC SURVEY AND ANALYSIS OF BRIGHT, HYDROGEN-RICH WHITE DWARFS  

SciTech Connect

We have conducted a spectroscopic survey of over 1300 bright (V {<=} 17.5), hydrogen-rich white dwarfs based largely on the last published version of the McCook and Sion catalog. The complete results from our survey, including the spectroscopic analysis of over 1100 DA white dwarfs, are presented. High signal-to-noise ratio optical spectra were obtained for each star and were subsequently analyzed using our standard spectroscopic technique where the observed Balmer line profiles are compared to synthetic spectra computed from the latest generation of model atmospheres appropriate for these stars. First, we present the spectroscopic content of our sample, which includes many misclassifications as well as several DAB, DAZ, and magnetic white dwarfs. Next, we look at how the new Stark broadening profiles affect the determination of the atmospheric parameters. When necessary, specific models and analysis techniques are used to derive the most accurate atmospheric parameters possible. In particular, we employ M dwarf templates to obtain better estimates of the atmospheric parameters for those white dwarfs that are in DA+dM binary systems. Certain unique white dwarfs and double-degenerate binary systems are also analyzed in greater detail. We then examine the global properties of our sample including the mass distribution and their distribution as a function of temperature. We then proceed to test the accuracy and robustness of our method by comparing our results to those of other surveys such as SPY and Sloan Digital Sky Survey. Finally, we revisit the ZZ Ceti instability strip and examine how the determination of its empirical boundaries is affected by the latest line profile calculations.

Gianninas, A.; Bergeron, P. [Departement de Physique, Universite de Montreal, C.P. 6128, Succ. Centre-Ville, Montreal, Quebec H3C 3J7 (Canada); Ruiz, M. T., E-mail: gianninas@astro.umontreal.ca, E-mail: bergeron@astro.umontreal.ca, E-mail: mtruiz@das.uchile.cl [Departamento de Astronomia, Universidad de Chile, Casilla 36-D, Santiago (Chile)

2011-12-20

242

[Structural characterization and spectroscopic analysis of the aloin].  

PubMed

Aloe is widely used in various fields for its rich polysaccharides, proteins, amino acids, vitamins, active enzymes and trace beneficial elements to human body. However, the main active ingredient aloin is also an allergenic ingredient, which even may cause a severe allergic reaction In this study, infrared spectroscopy, Raman spectroscopy applied to the structural characterization of the aloin Density functional theory (DFT) is applied to the theoretical calculations using the B3LYP/6-31G (d) basis set vibration, which was helpful to understand the aloin molecular vibrational frequency. By comparing we choose the optimal experimental condition for water as solvent under alkaline conditions, the detection limit of the Aloin can reach a level of 5 ppm, which can be considered the theoretical basis for rapid detection of aloin content. PMID:24822406

Xie, Yun-Fei; Huan, Nan; Cao, Yuan-Yuan; Wang, He-Ya; Zhong, Ying; Yao, Wei-Rong; Qian, He

2014-02-01

243

Vibrational spectroscopic studies of Isoleucine by quantum chemical calculations.  

PubMed

In this work, we reported a combined experimental and theoretical study on molecular structure, vibrational spectra and NBO analysis of Isoleucine (2-Amino-3-methylpentanoic acid). The optimized molecular structure, vibrational frequencies, corresponding vibrational assignments, thermodynamics properties, NBO analyses, NMR chemical shifts and ultraviolet-visible spectral interpretation of Isoleucine have been studied by performing MP2 and DFT/cc-pVDZ level of theory. The FTIR, FT-Raman spectra were recorded in the region 4000-400 cm(-1) and 3500-50 cm(-1) respectively. The UV-visible absorption spectra of the compound were recorded in the range of 200-800 nm. Computational calculations at MP2 and B3LYP level with basis set of cc-pVDZ is employed in complete assignments of Isoleucine molecule on the basis of the potential energy distribution (PED) of the vibrational modes, calculated using VEDA-4 program. The calculated wavenumbers are compared with the experimental values. The difference between the observed and calculated wavenumber values of most of the fundamentals is very small. (13)C and (1)H nuclear magnetic resonance chemical shifts of the molecule were calculated using the gauge independent atomic orbital (GIAO) method and compared with experimental results. The formation of hydrogen bond was investigated in terms of the charge density by the NBO calculations. Based on the UV spectra and TD-DFT calculations, the electronic structure and the assignments of the absorption bands were carried out. Besides, molecular electrostatic potential (MEP) were investigated using theoretical calculations. PMID:24508874

Moorthi, P P; Gunasekaran, S; Ramkumaar, G R

2014-04-24

244

Spectroscopic study on binding of rutin to human serum albumin  

NASA Astrophysics Data System (ADS)

Steady-state and time-resolved fluorescence spectroscopy techniques were used to study the interaction of the flavonoid rutin with human serum albumin (HSA) as well as spectral properties of the protein-bound flavonoid. Both quenching of the intrinsic fluorescence of the protein (Trp214) and the ligand fluorescence, appearing upon complexation with HSA, were used to determine binding parameters. The binding constant determined from the quenching of the Trp214 fluorescence by rutin is equal to 6.87 ± 0.22 × 10 4 M -1 and that obtained from the fluorescence of HSA-bound rutin is 3.8 ± 0.4 × 10 4 M -1. Based on the Job plot analysis, the 1:1 binding stoichiometry for the HSA-rutin complex was determined. The efficient quenching of the Trp214 fluorescence by rutin, fluorescence resonance energy transfer from excited Trp214 to rutin, and competitive binding of warfarin indicate that the binding site for the flavonoid is situated within subdomain IIA of HSA. The presence of the sugar moiety in the flavonoid molecule reduces affinity of rutin for binding to HSA but does not affect the binding stoichiometry and location of the binding site compared with aglycone analogues.

Pastukhov, Alexander V.; Levchenko, Lidiya A.; Sadkov, Anatoli P.

2007-10-01

245

Spectroscopic analysis of global tide gauge sea level data  

NASA Technical Reports Server (NTRS)

Yearly and monthly global tide-gage sea-level data are fitted to numerically generated tidal data in order to search for the 18.6-yr lunar nodal tide and 14-month pole tide. Both of these tides are clearly evident, with amplitudes and phases that are consistent with a global equilibrium response. The ocean's response to atmospheric pressure is studied with the least-squares fit technique. Consideration is given to the global rise in sea level, the effects of postglacial rebound, and the possible causes of the enhanced pole tides in the North Sea, the Baltic Sea, and the Gulf of Bothnia. The results support O'Connor's (1986) suggestion that the enhanced pole tide in these regions is due to meteorological forcing rather than a basin-scale resonance. Also, the global average of the tide-gage data show an increase in sea level over tha last 80 yr of between 1.1 and 1.9 mm/yr.

Trupin, A.; Wahr, J.

1990-01-01

246

Spectroscopic studies of molybdenum complexes as models for nitrogenase  

SciTech Connect

Because biological nitrogen fixation requires Mo, there is an interest in inorganic Mo complexes which mimic the reactions of nitrogen-fixing enzymes. Two such complexes are the dimer Mo/sub 2/O/sub 4/ (cysteine)/sub 2//sup 2 -/ and trans-Mo(N/sub 2/)/sub 2/(dppe)/sub 2/ (dppe = 1,2-bis(diphenylphosphino)ethane). The H/sup 1/ and C/sup 13/ NMR of solutions of Mo/sub 2/O/sub 4/(cys)/sub 2//sup 2 -/ are described. It is shown that in aqueous solution the cysteine ligands assume at least three distinct configurations. A step-wise dissociation of the cysteine ligand is proposed to explain the data. The Extended X-ray Absorption Fine Structure (EXAFS) of trans-Mo(N/sub 2/)/sub 2/(dppe)/sub 2/ is described and compared to the EXAFS of MoH/sub 4/(dppe)/sub 2/. The spectra are fitted to amplitude and phase parameters developed at Bell Laboratories. On the basis of this analysis, one can determine (1) that the dinitrogen complex contains nitrogen and the hydride complex does not and (2) the correct Mo-N distance. This is significant because the Mo inn both complexes is coordinated by four P atoms which dominate the EXAFS. A similar sort of interference is present in nitrogenase due to S coordination of the Mo in the enzyme. This model experiment indicates that, given adequate signal to noise ratios, the presence or absence of dinitrogen coordination to Mo in the enzyme may be determined by EXAFS using existing data analysis techniques. A new reaction between Mo/sub 2/O/sub 4/(cys)/sub 2//sup 2 -/ and acetylene is described to the extent it is presently understood. A strong EPR signal is observed, suggesting the production of stable Mo(V) monomers. EXAFS studies support this suggestion. The Mo K-edge is described. The edge data suggests Mo(VI) is also produced in the reaction. Ultraviolet spectra suggest that cysteine is released in the course of the reaction.

Walker, T.P.

1981-05-01

247

Surface spectroscopic studies of mono- and bimetallic model catalysts  

E-print Network

..................................................................................23 Methods of Analysis.....................................................................................................25 Auger Electron Spectroscopy (AES).......................................................................26 X... is not very good technique for top- most surface analysis. Moreover, Jablonski et al. [31] monitored the Au Auger transitions at 71 and 2024 eV and calculated surface composition with enhanced method based on both Auger peak intensity ratios. To facilitate...

Yi, Cheol-Woo

2007-04-25

248

Spectroscopic analysis of Eu doped transparent CaF 2 ceramics at different concentration  

NASA Astrophysics Data System (ADS)

Pure and Eu doped CaF 2 transparent ceramics were prepared for the first time. The samples were subjected to spectroscopic analyses to study the variation of transmission, emission and vibrational properties at various concentrations of Eu ion. Pure CaF 2 shows a good transparency of more than 80% and the Eu doped samples exhibit different absorption peaks corresponding to Eu ion transitions. Emission studies confirm that the divalent Eu ions are dominant at lower concentration whereas trivalent states become dominant as the concentration was increased. Raman measurements show characteristic T 2g phonon band of cubic CaF 2 with spectral shifting and broadening as the dopant concentration was increased. The analyses confirm the major role of interstitial fluorine ion in the spectroscopic properties of the ceramics.

Samuel, P.; Ishizawa, H.; Ezura, Y.; Ueda, Ken Ichi; Babu, S. Moorthy

2011-03-01

249

Comparative FTIR spectroscopic study upon the hydration of lecithins and cephalins  

Microsoft Academic Search

Fourier-transform infrared (FTIR) spectroscopy has been used to study the gradual hydration of films prepared from some ubiquitous phospholipids. The diacyl lecithins (PCs, DPPC and DOPC) and cephalins (PEs, DPPE and DOPE) are representative for compounds with saturated (palmitoyl) and unsaturated (oleoyl) hydrocarbon chains, respectively. The adsorption isotherms obtained spectroscopically reveal that lecithins take up more water than cephalins, independently

Walter Pohle; Carsten Selle; Hartmut Fritzsche; Martin Bohl

1997-01-01

250

The Crystalline Nanocluster Phase as a Medium for Structural and Spectroscopic Studies of Light Absorption of  

E-print Network

The Crystalline Nanocluster Phase as a Medium for Structural and Spectroscopic Studies of Light-3000 Received November 11, 2009; E-mail: coppens@buffalo.edu Abstract: The crystalline nanocluster phase was specifically aimed at examining the properties of the nanoclusters as models for TiO2 surfaces across which

Coppens, Philip

251

Speciation of heavy metals in cement-stabilized waste forms: A micro-spectroscopic study  

E-print Network

Speciation of heavy metals in cement-stabilized waste forms: A micro-spectroscopic study M. Vespa 2005 Available online 3 November 2006 Abstract Cement-based materials play an important role in multi-ray fluorescence (XRF)) were used to investigate Co and Ni uptake by Hardened Cement Paste (HCP) with the aim

252

Synthesis, spectroscopic and cytotoxic studies of biologically active new schiff bases derived from p-nitrobenzaldehyde.  

PubMed

Thirteen new Schiff bases derived from p-nitrobenzaldehyde were synthesized by condensation with the appropriate amines. An unusual reduction of the p-nitrobenzaldehyde to the corresponding alcohol was also observed in one of the reactions. The structures of the compounds were identified using spectroscopic techniques. Cytotoxicity for the titled compounds was studied against Brine Shrimp, used as the test animal. PMID:17603204

Iqbal, Amjid; Siddiqui, Hamid Latif; Ashraf, Chaudhary Muhammad; Bukhari, Mujahid Hussain; Akram, Chaudhary Muhammad

2007-07-01

253

Spectroscopic study of the dehydration and/or dehydroxylation of phyllosilicate and zeolite minerals  

E-print Network

Spectroscopic study of the dehydration and/or dehydroxylation of phyllosilicate and zeolite, and chlorite) and two natural zeolites are reported here. Pressed powders of sizeseparated phyllosilicate and natural zeolite samples were heated incrementally from 100°C to 900°C, cooled to room temperature

Glotch, Timothy D.

254

FTIR Spectroscopic Study of an Organic/mineral Composite for Bone and Dental Substitute Materials.  

E-print Network

1 FTIR Spectroscopic Study of an Organic/mineral Composite for Bone and Dental Substitute Materials phosphate biomaterials are used in bone repair, substitution or augmentation as an osteoconductive fillers : 10.1023/A:1018519419539 #12;2 Summary A new injectable biomaterial for bone and dental surgery

Boyer, Edmond

255

BRIEF COMMUNICATI-ON A LASER RAMAN SPECTROSCOPIC STUDY OF CA2+  

E-print Network

BRIEF COMMUNICATI-ON A LASER RAMAN SPECTROSCOPIC STUDY OF CA2+ BINDING TO TROPONIN C E. B. CAREW, P, Massachusetts 02139 U.S.A. ABSTRACT Laser Raman spectroscopy has been used to detect structural changes affinity Ca2+-specific sites is not detected by laser Raman spectral changes. INTRODUCTION Troponin C (Tn

Stanley, H. Eugene

256

THE APPLICATION OF SPECTROSCOPIC STUDIES OF THE AURORA TO THERMOSPHERIC NEUTRAL  

E-print Network

THE APPLICATION OF SPECTROSCOPIC STUDIES OF THE AURORA TO THERMOSPHERIC NEUTRAL COMPOSITION D abundance in the aurora1 thermosphere is investigated using observations acquired at Poker Flat, Alaska to transitions in 0' and NT ions, respectively, is computed for a range of characteristic energies of aurora1

Lummerzheim, Dirk

257

{sup 1}H NMR spectroscopic studies establish that heparanase is a retaining glycosidase  

SciTech Connect

Highlights: •{sup 1}H and {sup 13}C NMR chemical shifts of fondaparinux were fully assigned by 1D and 2D NMR techniques. •Hydrolysis of fondaparinux by heparanase was monitored by {sup 1}H NMR spectroscopy. •Heparanase is established to be a retaining glycosidase. -- Abstract: Heparanase is an endo-?-glucuronidase that cleaves heparan sulfate side chains of proteoglycans in basement membranes and the extracellular matrix (ECM). Heparanase is implicated in several diverse pathological processes associated with ECM degradation such as metastasis, inflammation and angiogenesis and is thus an important target for anti-cancer and anti-inflammatory drug discovery. Heparanase has been classed as belonging to the clan A glycoside hydrolase family 79 based on sequence analysis, secondary structure predictions and mutagenic analysis, and thus it has been inferred that it is a retaining glycosidase. However, there has been no direct experimental evidence to support this conclusion. Herein we describe {sup 1}H NMR spectroscopic studies of the hydrolysis of the pentasaccharide substrate fondaparinux by heparanase, and provide conclusive evidence that heparanase hydrolyses its substrate with retention of configuration and is thus established as a retaining glycosidase. Knowledge of the mechanism of hydrolysis may have implications for future design of inhibitors for this important drug target.

Wilson, Jennifer C., E-mail: jennifer.wilson@griffith.edu.au [Institute for Glycomics, Griffith University Gold Coast Campus, QLD 4222 (Australia); Laloo, Andrew Elohim [School of Chemistry and Molecular Biosciences, The University of Queensland, Brisbane, QLD 4072 (Australia)] [School of Chemistry and Molecular Biosciences, The University of Queensland, Brisbane, QLD 4072 (Australia); Singh, Sanjesh [Institute for Glycomics, Griffith University Gold Coast Campus, QLD 4222 (Australia)] [Institute for Glycomics, Griffith University Gold Coast Campus, QLD 4222 (Australia); Ferro, Vito, E-mail: v.ferro@uq.edu.au [School of Chemistry and Molecular Biosciences, The University of Queensland, Brisbane, QLD 4072 (Australia)] [School of Chemistry and Molecular Biosciences, The University of Queensland, Brisbane, QLD 4072 (Australia)

2014-01-03

258

Spectroscopic studies on sidewall carboxylic acid functionalization of multi-walled carbon nanotubes with valine.  

PubMed

The valine functionalized multi-walled carbon nanotubes (MWCNTS) were prepared and characterized by using XRD, UV-Vis, FT-IR, EPR, SEM, and EDX, spectroscopic techniques. The enhanced XRD peak (002) intensity was observed for valine functionalized MWCNTs compared with oxidized MWCNTs, which is likely due to sample purification by acid washing. UV-Vis study shows the formation of valine functionalized MWCNTs. FT-IR study confirms the presence of functional groups of oxidized MWCNTs and valine functionalized MWCNTs. The ESR line shape analysis indicates that the observed EPR line shape is a Gaussian line shape. The g-values indicate that the systems are isotropic in nature. The morphology study was carried out for oxidized MWCNTs and valine functionalized MWCNTs by using SEM. The EDX spectra revealed that the high purity of oxidized MWCNTs and valine functionalized MWCNTs. The functionalization has been chosen because, functionalization of CNTs with amino acids makes them soluble and biocompatible. Thus, they have potential applications in the field of biosensors and targeted drug delivery. PMID:25554963

Deborah, M; Jawahar, A; Mathavan, T; Dhas, M Kumara; Benial, A Milton Franklin

2015-03-15

259

Spectroscopic studies of the progress of humification processes in humic acid extracted from sewage sludge  

NASA Astrophysics Data System (ADS)

The humic acids extracted from sludge collected from the digestion chamber and the sludge drying beds were studied. The sludge samples were collected, dried and humic acids were extracted. The progress of the humification processes was studied with EPR, IR and NMR spectroscopic methods. For extracted humic acids, concentration of free radicals and g factor was determined with EPR. The presence of characteristic functional groups was confirmed with IR and NMR spectroscopy. To study the changes in content of the elements, the elemental analysis was performed to determine the percentage of carbon, hydrogen, nitrogen, sulfur and oxygen. Taking all the obtained results into account it was found that on the sewage drying beds, humification processes take place in the sludge. In the first two weeks when the sludge on the drying beds an intensive enrichment of humic acids in free radicals takes place. This is the result of the intensive humification process course after the stage in the fermentation chamber where the mesophilic fermentation takes place. Moreover, the humidity of sludge influences the intensive development of free radical concentration at the beginning of the storing period, whereas the humification processes still continue.

Polak, J.; Su?kowski, W. W.; Bartoszek, M.; Papie?, W.

2005-06-01

260

Solvated crystalline forms of nevirapine: thermoanalytical and spectroscopic studies.  

PubMed

The study is aimed at exploring the utility of thermoanalytical methods in the solid-state characterization of various crystalline forms of nevirapine. The different forms obtained by recrystallization of nevirapine from various solvents were identified using differential scanning calorimetry and thermogravimetric analysis (TGA). The appearance of desolvation peak accompanied by weight loss in TGA indicated the formation of solvates: hemi-ethanolate (Form I), hemi-acetonitrilate (Form II), hemi-chloroformate (Form III), hemi-THF solvate (Form IV), mixed hemi-ethanolate hemi-hydrate (Form V), and hemi-toluenate (Form VI). The higher desolvation temperatures of all the solvates except toluenate than their respective boiling point indicate tighter binding of solvent. Emphasis has been laid on the determination of heat capacity and heat of solution utilizing microreaction calorimeter to further distinguish the various forms. The enthalpy of solution (?H(sol)), an indirect measure of the lattice energy of a solid, was well correlated with the crystallinity of all the solid forms obtained. The magnitude of ?H(sol) was found to be -14.14 kJ/mol for Form I and -2.83 kJ/mol for Form V in phosphate buffer of pH 2, exhibiting maximum ease of molecular release from the lattice in Form I. The heat capacity for solvation (?C(p)) was found to be positive, providing information about the state of solvent molecules in the host lattice. The solubility and dissolution rate of the forms were also found to be in agreement with their enthalpy of solution. Form (I), being the most exothermic, was found to be the most soluble of all the forms. PMID:20737259

Chadha, Renu; Arora, Poonam; Saini, Anupam; Jain, Dharamvir Singh

2010-09-01

261

Vibrational spectroscopic study of hydroxylpyromorphite-hydroxylmimetite solid solutions  

NASA Astrophysics Data System (ADS)

Hydroxylpyromorphite Pb5(PO4)3OH and hydroxylmimetite Pb5(AsO4)3OH minerals belong to the apatite supergroup. Their structure allows isomorphous substitutions in both cationic and anionic positions. They are isostructural with pyromorphite Pb5(PO4)3Cl and mimetite Pb5(AsO4)3OH which are the end products of in situ phosphate induced remediation of soils polluted with heavy metals e.g. lead. The research objective was to synthesize and characterize the members of above mentioned solid solution. The minerals were synthesized at room temperature and analyzed by X-Ray diffraction and Infrared spectroscopy (FTIR-DRIFT). The product syntheses was crystalline phase without any impurities within the detection limit of XRD. Shifts of certain diffraction peaks were observed in solid solution series due to replacement PO4 after AsO4. The bands v3 and v4 attributed to vibrations in the PO4 and AsO4 tetrahedra appear at 1050-790 and 580-534 cm-1. Due to difference in atomic mass of P and As as well as bonding strength of P-O and As-O the skeletal bands shift to lower wavenumbers with the increase of AsO4 substitution. The correlation between the position of vibrational modes and the chemical composition is observed. The OH stretching mode in the FTIR spectra appears in the range of 3765-3552 cm-1 as a sharp band for the end members of the solid solution. For the intermediate minerals the OH band becomes complex. The analysis of deconvoluted OH bands indicated several vibrational modes which suggested a significant change of OH group local environment induced by substitutions. The study was supported by the AGH University of Science and Technology (Krakow, Poland) as the research project No. 307 473 638.

Kwa?niak-Kominek, Monika; Matusik, Jakub; Bajda, Tomasz; Manecki, Maciej

2013-04-01

262

Raman spectroscopic detection of early stages in DMBA-induced tumor evolution in hamster buccal pouch model: an exploratory study  

NASA Astrophysics Data System (ADS)

Oral cancers are the serious health problem in developing as well as developed world, and more so in India and other south Asian countries. Survival rate of these cancers, despite advances in treatment modalities are one of the poorest which is attributed to lack of reliable screening and early detection methods. The hamster buccal pouch (HBP)carcinogenesis model closely mimics human oral cancers. Optical spectroscopy methods are sensitive enough to detect subtle biochemical changes and thus hold great potential in early detection of cancers. However, efficacy of these techniques in classifying of sequential evolution of tumors has never been tested. Therefore, in this study, we have explored the feasibility of Raman spectroscopic classification of different stages of cancers in hamster model. Strong vibrational modes of lipids (1440, 1654, and 1746 cm-1) are seen in control tissue spectra, whereas strong protein bands are seen in spectra of DMBA treated tissues. These differences were exploited to classify control and treated tissues using Linear Discriminant Analysis (LDA), Principle Component Analysis (PCA)-Limit test, Factorial Discriminant Analysis (FDA), Quadratic Discriminant Analysis (QDA), PLS-DA and non- linear decision tree methods. All these techniques have shown good classification between spectra of different stages of tumor evolution and results were further successfully verified by leave-one-out and single blinded methods. Thus findings of this study, first of its kind,demonstrate the feasibility of Raman spectroscopic detection of early changes in tumor evolution.

Ghanate, Avinash D.; Kumar, G.; Talathi, Sneha; Maru, G. B.; Krishna, C. Murali

2011-08-01

263

Raman spectroscopic detection of early stages in DMBA-induced tumor evolution in hamster buccal pouch model: an exploratory study  

NASA Astrophysics Data System (ADS)

Oral cancers are the serious health problem in developing as well as developed world, and more so in India and other south Asian countries. Survival rate of these cancers, despite advances in treatment modalities are one of the poorest which is attributed to lack of reliable screening and early detection methods. The hamster buccal pouch (HBP)carcinogenesis model closely mimics human oral cancers. Optical spectroscopy methods are sensitive enough to detect subtle biochemical changes and thus hold great potential in early detection of cancers. However, efficacy of these techniques in classifying of sequential evolution of tumors has never been tested. Therefore, in this study, we have explored the feasibility of Raman spectroscopic classification of different stages of cancers in hamster model. Strong vibrational modes of lipids (1440, 1654, and 1746 cm-1) are seen in control tissue spectra, whereas strong protein bands are seen in spectra of DMBA treated tissues. These differences were exploited to classify control and treated tissues using Linear Discriminant Analysis (LDA), Principle Component Analysis (PCA)-Limit test, Factorial Discriminant Analysis (FDA), Quadratic Discriminant Analysis (QDA), PLS-DA and non- linear decision tree methods. All these techniques have shown good classification between spectra of different stages of tumor evolution and results were further successfully verified by leave-one-out and single blinded methods. Thus findings of this study, first of its kind,demonstrate the feasibility of Raman spectroscopic detection of early changes in tumor evolution.

Ghanate, Avinash D.; Kumar, G.; Talathi, Sneha; Maru, G. B.; Krishna, C. Murali

2010-12-01

264

Fourier-transform Raman spectroscopy of ivory: II. Spectroscopic analysis and assignments  

NASA Astrophysics Data System (ADS)

The FT-Raman spectra of African and Asian elephant and woolly mammoth ivory are reported and comprehensive molecular vibrational assignments are proposed. Since ivory is composed of proteinaceous collagen embedded in an inorganic matrix of carbonated hydroxyapatite, the Raman spectrum of pure natural collagen recorded under similar conditions aids the identification of the vibrational modes. Several bands are identified which could be used for the Raman spectroscopic characterisation of the mammalian ivories studied.

Edwards, H. G. M.; Farwell, D. W.; Holder, J. M.; Lawson, E. E.

1997-11-01

265

Laser apparatus and method for microscopic and spectroscopic analysis and processing of biological cells  

DOEpatents

An apparatus and method are disclosed for microscopic and spectroscopic analysis and processing of biological cells. The apparatus comprises a laser having an analysis region within the laser cavity for containing one or more biological cells to be analyzed. The presence of a cell within the analysis region in superposition with an activated portion of a gain medium of the laser acts to encode information about the cell upon the laser beam, the cell information being recoverable by an analysis means that preferably includes an array photodetector such as a CCD camera and a spectrometer. The apparatus and method may be used to analyze biomedical cells including blood cells and the like, and may include processing means for manipulating, sorting, or eradicating cells after analysis. 20 figs.

Gourley, P.L.; Gourley, M.F.

1997-03-04

266

Laser apparatus and method for microscopic and spectroscopic analysis and processing of biological cells  

DOEpatents

An apparatus and method for microscopic and spectroscopic analysis and processing of biological cells. The apparatus comprises a laser having an analysis region within the laser cavity for containing one or more biological cells to be analyzed. The presence of a cell within the analysis region in superposition with an activated portion of a gain medium of the laser acts to encode information about the cell upon the laser beam, the cell information being recoverable by an analysis means that preferably includes an array photodetector such as a CCD camera and a spectrometer. The apparatus and method may be used to analyze biomedical cells including blood cells and the like, and may include processing means for manipulating, sorting, or eradicating cells after analysis thereof.

Gourley, Paul L. (12508 Loyola, NE., Albuquerque, NM 87112); Gourley, Mark F. (7509 Spring Lake Dr., Apt. B1, Bethesda, MD 20817)

1997-01-01

267

Nucleation and growth of MgO atomic layer deposition: A real-time spectroscopic ellipsometry study  

SciTech Connect

The atomic layer deposition (ALD) of MgO thin films from bis(cyclopentadienyl) magnesium and H{sub 2}O was studied using in-situ real-time spectroscopic ellipsometry (SE), ex-situ x-ray photoelectron spectroscopy, and grazing-incidence x-ray diffraction. It is found that the initial growth is not linear during the first ten cycles, and magnesium silicate forms spontaneously on the SiO{sub 2}/Si substrates at 250 °C. Submonolayer sensitivity of SE is demonstrated by the analysis of each half-cycle and self-limiting adsorption, revealing characteristic features of hetero- and homo-MgO ALD processes.

Wang, Han; Fu, Kan [Department of Materials Science and Engineering, University of Connecticut, Storrs, Connecticut 06269. (United States)] [Department of Materials Science and Engineering, University of Connecticut, Storrs, Connecticut 06269. (United States)

2013-11-15

268

Spectroscopic ellipsometry study of hydrogenated amorphous silicon carbon alloy films deposited by plasma enhanced chemical vapor deposition  

SciTech Connect

The optical properties of the hydrogenated amorphous silicon carbon alloy films, prepared by plasma enhanced chemical vapor deposition technique from silane and methane gas mixture diluted in helium, have been investigated using variable angle spectroscopic ellipsometry in the photon energy range from 0.73 to 4.59 eV. Tauc-Lorentz model has been employed for the analysis of the optical spectra and it has been demonstrated that the model parameters are correlated with the carbon content as well as to the structural properties of the studied films.

Basa, D. K. [Department of Physics, Utkal University, Bhubaneswar 751004 (India); Abbate, G.; Ambrosone, G.; Marino, A. [Dipartimento di Scienze Fisiche, Universita di Napoli 'Federico II', Complesso Universitario MSA, via Cintia, 80126 Napoli (Italy); CNR-INFM CRS-Coherentia, Complesso Universitario MSA, via Cintia, 80126 Napoli (Italy); Coscia, U. [Dipartimento di Scienze Fisiche, Universita di Napoli 'Federico II', Complesso Universitario MSA, via Cintia, 80126 Napoli (Italy); CNISM Unita di Napoli, Complesso Universitario MSA, via Cintia, 80126 Napoli (Italy)

2010-01-15

269

Spectroscopic ellipsometry studies of heteroepitaxially grown cubic silicon carbide layers on silicon  

Microsoft Academic Search

Cubic silicon carbide (3C-SiC) films grown heteroepitaxially on silicon by solid source molecular beam epitaxy are investigated by variable angle spectroscopic ellipsometry. It is demonstrated that data analysis on the basis of a three-layer-model combined with effective medium approximation for the dielectric functions yields parameters which characterize surface roughness, the non-ideal substrate\\/film interface and possible Si excess. A comparison of

J Scheiner; R Goldhahn; V Cimalla; G Ecke; W Attenberger; J. K. M Lindner; G Gobsch; J Pezoldt

1999-01-01

270

Studies on the inclusion behavior of 9-Aminoacridine into cyclodextrins: Spectroscopic and theoretical evidences  

NASA Astrophysics Data System (ADS)

9-Aminoacridine (9-AA) is an important attractive pharmaceutical drug employed as chemotheraptic agent for wound dressings. However, 9-AA possesses limited solubility and rapid metabolic decomposition renders this potential drug to limit its applications. Here we propose cyclodextrins (CDs) as a drug carrier to improve the bioavailability, solubility of 9-AA. The interaction between 9-AA and CDs (?-CD and ?-CD) has been studied using UV-Vis absorption, steady state time resolved fluorescence, 1H NMR and FT-IR spectroscopy techniques. The spectroscopic measurements show that 9-AA does not form stable complex with ?-CD and also confirmed by DFT calculations. On the other hand, 9-AA forms inclusion complex with ?-CD in a 1:1 stoichiometry ratio. Our DFT results suggest that 9-AA stabilizes inside the CD environment through hydrogen bonding that has unambiguously confirmed by AIM analysis. Thus our studies provide a useful insights in the development of Aminoacridine based drugs & its delivery through a suitable carrier like CDs.

Manivannan, C.; Vijay Solomon, R.; Venuvanalingam, P.; Renganathan, R.

2013-02-01

271

Optical and spectroscopic studies on tannery wastes as a possible source of organic semiconductors.  

PubMed

Tanning industry produces a large quantity of solid wastes which contain hide proteins in the form of protein shavings containing chromium salts. The chromium wastes are the main concern from an environmental stand point of view, because chrome wastes posses a significant disposal problem. The present work is devoted to investigate the possibility of utilizing these wastes as a source of organic semi-conductors as an alternative method instead of the conventional ones. The chemical characterization of these wastes was determined. In addition, the Horizontal Attenuated Total Reflection (HATR) FT-IR spectroscopic analysis and optical parameters were also carried out for chromated samples. The study showed that the chromated samples had suitable absorbance and transmittance in the wavelength range (500-850 nm). Presence of chromium salt in the collagen samples increases the absorbance which improves the optical properties of the studied samples and leads to decrease the optical energy gap. The obtained optical energy gap gives an impression that the environmentally hazardous chrome shavings wastes can be utilized as a possible source of natural organic semiconductors with direct and indirect energy gap. This work opens the door to use some hazardous wastes in the manufacture of electronic devices such as IR-detectors, solar cells and also as solar cell windows. PMID:22070992

Nashy, El-Shahat H A; Al-Ashkar, Emad; Moez, A Abdel

2012-02-01

272

A spectroscopic and photometric study of post main sequence stars in M68  

NASA Astrophysics Data System (ADS)

We present the results of the spectral analysis for 24 post main sequence stars in the metal poor globular cluster M68 ([Fe/H] = -2.23). Our sample includes lower red giant stars, red giant tip stars, red horizontal branch stars and blue horizontal branch stars, therefore spanning 4000 K in Teff, and 3.0 log(g) space. This is the first high-resolution spectroscopic study sampling essentially all post-subgiant evolutionary stages of a very metal poor globular cluster. In the current effort, abundances and atmospheric parameters for all stars in our sample were derived using an internally consistent approach. Special consideration is given to blue horizontal branch stars, as they present a specific set of analytical challenges. Like earlier studies, we also find a small trend of metallicity and evolutionary state, but much less pronounced than before. Abundances of light elements are consistent among the evolutionary stages, while the n-capture elements exhibit traces of r-process enrichment in this cluster. The combination of these results is considered in the discussion of the evolutionary history of M68 and also the difficulties of deriving self-consistent atmospheric parameters over multiple evolutionary stages. Support for this research from the National Science Foundation (grat AST-1211585) is acknowledged with thanks.

Schaeuble, Marc; Preston, George W.; Sneden, Chris; Thompson, Ian; Shectman, Stephen A.; Burley, Gregory S.

2015-01-01

273

A Combined Remote LIBS and Raman Spectroscopic Study of Minerals  

NASA Technical Reports Server (NTRS)

In this paper, we explore the use of remote LIBS combined with pulsed-laser Raman spectroscopy for mineral analysis at a distance of 10 meters. Samples analyzed include: carbonates (both biogenic and abiogenic), silicates, and sulfates. Additional information is contained in the original extended abstract.

Hubble, H. W.; Ghosh, M.; Sharma, S. K.; Horton, K. A.; Lucey, P. G.; Angel, S. M.; Wiens, R. C.

2002-01-01

274

Photoinduced isomerization of 23-oxosapogenins: conformational analysis and spectroscopic characterization of 22-isosapogenins.  

PubMed

The first synthesis of 22-isospirostane derivatives is described. They were obtained by photochemical isomerization of 23-oxosapogenins. The structure of 23-oxo-22-isotigogenin acetate (12) was proved by a single crystal X-ray diffraction, while structures of 23-oxo-22-isodiosgenin acetate (13) and 23-oxo-22-isosarsasapogenin acetate (14) were elucidated by spectroscopic methods. 22-Isodiosgenin acetate (17) was obtained by NaBH(4) reduction of the 23-oxo derivative 13 followed by the two-step Barton-McCombie deoxygenation procedure. Conformational analysis of 22-iso compounds was carried out with CD and NMR, as well as DFT calculations. PMID:23190388

Jastrz?bska, Izabella; Górecki, Marcin; Frelek, Jadwiga; Santillan, Rosa; Siergiejczyk, Leszek; Morzycki, Jacek W

2012-12-21

275

Spectroscopic study of phase transitions in natural calcite mineral  

Microsoft Academic Search

The process and the formation of new minerals upon heating the carbonate rocks containing clay minerals, together with calcite are determined with thermal analysis, X-ray diffraction, infrared and Raman spectroscopy. The calcite-calcium oxide phase transition sequence was followed up to 947°C in naturally occurring limestone samples. The spectral variations of the internal modes of the carbonate trigonal (?1, ?2, ?3

S. Gunasekaran; G. Anbalagan

2008-01-01

276

Biogeological Raman spectroscopic studies of Antarctic lacustrine sediments  

NASA Astrophysics Data System (ADS)

Analysis of lacustrine sediments is an accepted method for deciphering the palaeoenvironment of a lake's catchment area, as each strata of the sediment gives information about the rock type it was eroded from and also the state of the lake, i.e. oxic or anoxic. Antarctica has long been accepted as a putative analogue for Mars, so the analysis of Antarctic material may give results that can be compared to sediments on Mars. Raman spectroscopy has been selected as the method of analysis as it does not destroy the sample, can be used in situ and requires very little sample preparation. It is a suitable method for analysing both inorganic and organic matter and a miniature spectrometer is currently being developed for use in the field. The results from the spectrometers can serve as a guide for analysing sediments on Mars. It has been shown that Raman spectroscopy can detect and differentiate between oxic and anoxic sediments. Both 1064 and 785 nm wavelengths are suitable for laser excitation of organic and inorganic matter.

Moody, C. D.; Jorge Villar, S. E.; Edwards, H. G. M.; Hodgson, D. A.; Doran, P. T.; Bishop, J. L.

2005-08-01

277

A spectroscopic and computational study of the singlet and triplet excited states of synthetic ?-functionalized chlorins  

NASA Astrophysics Data System (ADS)

This paper presents a comparative investigation of the absorption, fluorescence, electron paramagnetic resonance (EPR), and transient triplet-triplet absorption spectroscopic properties and triplet state dynamics of two functionalized, synthetic, meso-phenylchlorins. The chromophores investigated are the novel 2-hydroxy-3-oxa-5,10,15,20-tetrakisphenylchlorin ( 3) and the known 2,3-dioxo-5,10,15,20-tetrakisphenylchlorin ( 4). In these chromophores, one peripheral ?CH?CH? bond of the parent porphyrin meso-tetrakisphenylporphyrin (TPP, 1) was formally replaced by a ?CH(OH)O? (lactol) or a ?-diketone moiety. The spectroscopic data are compared with results from investigations on the parent porphyrin TPP studied here and the parent chlorin 5,10,15,20-tetrakisphenylchlorin (TPC, 2) from the literature. The spectroscopic observables are examined both qualitatively within the framework of the four orbital model and quantitatively using MNDO-PSDCI methods. The results delineate the role of ?-lactol and ?-dicarbonyl moieties in controlling the electronic and spectroscopic properties of these chromophores. This investigation serves as the foundation from which to derive a general understanding of the effects of ?-functionalization on the electronic properties of chlorin-type chromophores. This knowledge is required for the design and understanding of long-wavelength absorbing and fluorescing chromophores to be used in light harvesting systems and photomedicine.

Brückner, Christian; McCarthy, Jason R.; Daniell, Heather W.; Pendon, Zeus D.; Ilagan, Robielyn P.; Francis, Tasha M.; Ren, Lei; Birge, Robert R.; Frank, Harry A.

2003-11-01

278

Spectroscopic study of early-type multiple stellar systems. II. New binary subsystems  

NASA Astrophysics Data System (ADS)

Context. This work is part of a long-term spectroscopic study of a sample of 30 multiple stars with early-type components. In this second paper we present the results for six multiple systems in which new stellar components have been detected. Aims: The main aim is to increase the knowledge of stellar properties and dynamical structure of early-type multiple stellar systems. Methods: Using spectroscopic observations taken over a time baseline of more than five years we measured radial velocities by cross-correlations and spectrally separated the double-lined systems. In addition to the discovery of objects with double-lined spectra, the existence of new spectroscopic subsystems were inferred from the radial velocity variations of single-lined components and through the variation of the barycentric velocity of double-lined subsystems. Orbital elements were calculated when possible. Results: Seven new stellar components and two members that we expect to confirm with new observations have been discovered in the six studied multiples. We present orbital parameters for two double-lined binaries and preliminary orbits for three single-lined spectroscopic binaries. Five of the six analysed systems are quadruples, while the remaining has five components distributed on four hierarchical levels. These multiplicity orders are in fact lower limits, since these systems lack high-resolution visual observations and additional hierarchical levels might exist in that separation range. Conclusions: The six analysed systems have a higher degree of multiplicity and a more complex hierarchical structure than previously known, which suggests that high-order multiple systems are significantly more frequent than currently estimated. The long-term spectroscopic monitoring of multiple systems has shown to be useful for the detection of companions in intermediate hierarchical levels.

Veramendi, M. E.; González, J. F.

2014-07-01

279

Spectroscopic study of white organic light-emitting devices with various thicknesses of emissive layer  

NASA Astrophysics Data System (ADS)

White light-emitting devices based on a donor-acceptor structure were fabricated in order to investigate the dependence of the optical properties of white light emission on the thickness variance (15, 20, 25, and 30 nm) of the emissive layer. The emissive layer has a donor-acceptor system with the host 4,4',4''-tris(carbasol-l-nyl)triphenylamine molecule doped with 4,4'-bis(9-ethyl-3-carbazovinylene)-1,1'-biphenyl (BCzVBi) and 5,6,11,12-tetraphenylnaphtacene (Rubrene) molecules for blue and yellowish-green light activators, respectively. The characteristics of current density were analyzed by using a power function of applied field, J =?lEl +1 and the characteristic exponential function, J =J0(e(V-Vd)/V0-1). Through spectroscopic analysis, we obtained three physical quantities governing the device performance: 1) an effective conductivity, 2) a threshold potential, and 3) a characteristic potential barrier, which are associated with the trap-charge limited concentration in the bulk layer, the energy gap of the organic materials, and the barrier energy at the contact of electrodes, respectively. The electroluminescent spectra were studied quantitatively using a multi-peak fit with a Gaussian distribution for each electromagnetic transition. By this approach, we deduced the energy levels of the BCzVBi and Rubrene molecules that give leading information on the light emission mechanism and the energy transfer in the host-dopant system.

Young Kim, Woo; Kim, You-Hyun; Jhun, Chul-Gyu; Wood, R.; Mascher, P.; Moon, C.-B.

2012-01-01

280

Solvatochromism of 9,10-phenanthrenequinone: An electronic and resonance Raman spectroscopic study  

NASA Astrophysics Data System (ADS)

Solvent effects play a vital role in various chemical, physical, and biological processes. To gain a fundamental understanding of the solute-solvent interactions and their implications on the energy level re-ordering and structure, UV-VIS absorption, resonance Raman spectroscopic, and density functional theory calculation studies on 9,10-phenanthrenequinone (PQ) in different solvents of diverse solvent polarity has been carried out. The solvatochromic analysis of the absorption spectra of PQ in protic dipolar solvents suggests that the longest (1n-?1*; S1 state) and the shorter (1?-?1*; S2 state) wavelength band undergoes a hypsochromic and bathochromic shift due to intermolecular hydrogen bond weakening and strengthening, respectively. It also indicates that hydrogen bonding plays a major role in the differential solvation of the S2 state relative to the ground state. Raman excitation profiles of PQ (400-1800 cm-1) in various solvents followed their corresponding absorption spectra therefore the enhancements on resonant excitation are from single-state rather than mixed states. The hyperchromism of the longer wavelength band is attributed to intensity borrowing from the nearby allowed electronic transition through vibronic coupling. Computational calculation with C2? symmetry constraint on the S2 state resulted in an imaginary frequency along the low-frequency out-of-plane torsional modes involving the C=O site and therefore, we hypothesize that this mode could be involved in the vibronic coupling.

Ravi Kumar, Venkatraman; Rajkumar, Nagappan; Umapathy, Siva

2015-01-01

281

WIYN Open Cluster Study. LX. Spectroscopic Binary Orbits in NGC 6819  

NASA Astrophysics Data System (ADS)

We present the current state of the WOCS radial-velocity (RV) survey for the rich open cluster NGC 6819 (2.5 Gyr) including 93 spectroscopic binary orbits with periods ranging from 1.5 to 8000 days. These results are the product of our ongoing RV survey of NGC 6819 using the Hydra Multi-Object Spectrograph on the WIYN 3.5 m telescope. We also include a detailed analysis of multiple prior sets of optical photometry for NGC 6819. Within a 1° field of view, our stellar sample includes the giant branch, the red clump, and blue straggler candidates, and extends to almost 2 mag below the main sequence (MS) turnoff. For each star observed in our survey we present all RV measurements, the average RV, and velocity variability information. Additionally, we discuss notable binaries from our sample, including eclipsing binaries (WOCS 23009, WOCS 24009, and WOCS 40007), stars noted in Kepler asteroseismology studies (WOCS 4008, WOCS 7009, and WOCS 8007), and potential descendants of past blue stragglers (WOCS 1006 and WOCS 6002). We find the incompleteness-corrected binary fraction for all MS binaries with periods less than 104 days to be 22% ± 3% and a tidal circularization period of 6.2^{+1.1}_{-1.1} days for NGC 6819.

Milliman, Katelyn E.; Mathieu, Robert D.; Geller, Aaron M.; Gosnell, Natalie M.; Meibom, Søren; Platais, Imants

2014-08-01

282

Structural, spectroscopic and DFT study of 4-methoxybenzohydrazide Schiff bases. A new series of polyfunctional ligands  

NASA Astrophysics Data System (ADS)

Five Schiff bases obtained from condensation of 4-methoxybenzohydrazide with related aldehydes, namely o-vanillin, vanillin, 5-bromovanillin, 5-chlorosalicylaldehyde and 5-bromosalicylaldehyde were prepared. A detailed structural and spectroscopic study is reported. The crystal structures of four members of the family were determined and compared with one another. The hydrazones obtained from 5-chlorosalicylaldehyde and 5-bromosalicylaldehyde resulted to be isomorphic to each other. The solid-state structures are stabilized by intra-molecular Osbnd H⋯N interactions in salicylaldehyde derivatives between the Osbnd H moiety from the aldehyde and the hydrazone nitrogen atom. All crystals are further stabilized by inter-molecular H-bonds mediated by the crystallization water molecule. A comparative analysis between experimental and theoretical results is presented. The conformational space was searched and geometries were optimized both in gas phase and including solvent effects. The structure is predicted for the compound for which the crystal structure was not determined. Infrared and electronic spectra were measured and assigned with the help of data obtained from computational methods based on the Density Functional Theory.

Ferraresi-Curotto, Verónica; Echeverría, Gustavo A.; Piro, Oscar E.; Pis-Diez, Reinaldo; González-Baró, Ana C.

2015-02-01

283

Structural, spectroscopic and DFT study of 4-methoxybenzohydrazide Schiff bases. A new series of polyfunctional ligands.  

PubMed

Five Schiff bases obtained from condensation of 4-methoxybenzohydrazide with related aldehydes, namely o-vanillin, vanillin, 5-bromovanillin, 5-chlorosalicylaldehyde and 5-bromosalicylaldehyde were prepared. A detailed structural and spectroscopic study is reported. The crystal structures of four members of the family were determined and compared with one another. The hydrazones obtained from 5-chlorosalicylaldehyde and 5-bromosalicylaldehyde resulted to be isomorphic to each other. The solid-state structures are stabilized by intra-molecular OH?N interactions in salicylaldehyde derivatives between the OH moiety from the aldehyde and the hydrazone nitrogen atom. All crystals are further stabilized by inter-molecular H-bonds mediated by the crystallization water molecule. A comparative analysis between experimental and theoretical results is presented. The conformational space was searched and geometries were optimized both in gas phase and including solvent effects. The structure is predicted for the compound for which the crystal structure was not determined. Infrared and electronic spectra were measured and assigned with the help of data obtained from computational methods based on the Density Functional Theory. PMID:25255482

Ferraresi-Curotto, Verónica; Echeverría, Gustavo A; Piro, Oscar E; Pis-Diez, Reinaldo; González-Baró, Ana C

2015-02-25

284

Solvatochromism of 9,10-phenanthrenequinone: An electronic and resonance Raman spectroscopic study.  

PubMed

Solvent effects play a vital role in various chemical, physical, and biological processes. To gain a fundamental understanding of the solute-solvent interactions and their implications on the energy level re-ordering and structure, UV-VIS absorption, resonance Raman spectroscopic, and density functional theory calculation studies on 9,10-phenanthrenequinone (PQ) in different solvents of diverse solvent polarity has been carried out. The solvatochromic analysis of the absorption spectra of PQ in protic dipolar solvents suggests that the longest (1n-?(1)*; S1 state) and the shorter (1?-?(1)*; S2 state) wavelength band undergoes a hypsochromic and bathochromic shift due to intermolecular hydrogen bond weakening and strengthening, respectively. It also indicates that hydrogen bonding plays a major role in the differential solvation of the S2 state relative to the ground state. Raman excitation profiles of PQ (400-1800 cm(-1)) in various solvents followed their corresponding absorption spectra therefore the enhancements on resonant excitation are from single-state rather than mixed states. The hyperchromism of the longer wavelength band is attributed to intensity borrowing from the nearby allowed electronic transition through vibronic coupling. Computational calculation with C2? symmetry constraint on the S2 state resulted in an imaginary frequency along the low-frequency out-of-plane torsional modes involving the C=O site and therefore, we hypothesize that this mode could be involved in the vibronic coupling. PMID:25591351

Ravi Kumar, Venkatraman; Rajkumar, Nagappan; Umapathy, Siva

2015-01-14

285

Hunting the Parent of the Orphan Stream. II. The First High-resolution Spectroscopic Study  

NASA Astrophysics Data System (ADS)

We present the first high-resolution spectroscopic study on the Orphan stream for five stream candidates, observed with the Magellan Inamori Kyocera Echelle spectrograph on the Magellan Clay telescope. The targets were selected from the low-resolution catalog of Casey et al.: three high-probability members, one medium, and one low-probability stream candidate were observed. Our analysis indicates that the low- and medium-probability targets are metal-rich field stars. The remaining three high-probability targets range over ~1 dex in metallicity, and are chemically distinct compared to the other two targets and all standard stars: low [?/Fe] abundance ratios are observed, and lower limits are ascertained for [Ba/Y], which sit well above the Milky Way trend. These chemical signatures demonstrate that the undiscovered parent system is unequivocally a dwarf spheroidal galaxy, consistent with dynamical constraints inferred from the stream width and arc. As such, we firmly exclude the proposed association between NGC 2419 and the Orphan stream. A wide range in metallicities adds to the similarities between the Orphan stream and Segue 1, although the low [?/Fe] abundance ratios in the Orphan stream are in tension with the high [?/Fe] values observed in Segue 1. Open questions remain before Segue 1 could possibly be claimed as the "parent" of the Orphan stream. The parent system could well remain undiscovered in the southern sky. This paper includes data gathered with the 6.5 m Magellan Telescopes located at Las Campanas Observatory, Chile.

Casey, Andrew R.; Keller, Stefan C.; Da Costa, Gary; Frebel, Anna; Maunder, Elizabeth

2014-03-01

286

A Raman spectroscopic study of the uranyl phosphate mineral threadgoldite.  

PubMed

Raman spectra of threadgoldite at 298 and 77K are measured and interpreted for the first time. Bands related the (UO(2))(2+) and (PO(4))(3-) stretching and bending vibrations are tenatively attributed together with the bands assigned to the stretching a and bending vibrations of water molecules and hydroxyls. Hydrogen-bonding network and H(2)O and (OH)(-1) libration modes are mentioned. U-O bond lengths in uranyls are calculated via empirical relations R(U-O)=f[nu(1) and nu(3)(UO(2))(2+)]A. They are comparable to the values inferred from the single crystal structure analysis of threadgoldite. PMID:16531107

Frost, Ray L; Cejka, Jirí; Weier, Matt

2006-11-01

287

A Raman spectroscopic study of the uranyl phosphate mineral threadgoldite  

NASA Astrophysics Data System (ADS)

Raman spectra of threadgoldite at 298 and 77 K are measured and interpreted for the first time. Bands related the (UO 2) 2+ and (PO 4) 3- stretching and bending vibrations are tenatively attributed together with the bands assigned to the stretching a and bending vibrations of water molecules and hydroxyls. Hydrogen-bonding network and H 2O and (OH) -1 libration modes are mentioned. U-O bond lengths in uranyls are calculated via empirical relations RU-O = f[? 1 and ? 3(UO 2) 2+] Å. They are comparable to the values inferred from the single crystal structure analysis of threadgoldite.

Frost, Ray L.; ?ejka, Ji?í; Weier, Matt

2006-11-01

288

Spectroscopic study of the long-period dust-producing WC7pd+O9 binary HD192641  

E-print Network

We present the results of an optical spectroscopic study of the massive Wolf-Rayet binary WR137. These data cover the dust-formation maximum in 1997. Combining all available measurements of radial velocities, we derive, for the first time, a spectroscopic orbit with period 13.05 +/- 0.18 years. The resulting masses, adopting i=67degrees, are M(O)= 20 +/- 2 Mo and M(WR)= 4.4+/- 1.5 Mo. These appear, respectively, around normal and on the low side for the given spectral types. Analysis of the intense multi-site spectroscopic monitoring in 1999 shows that the CIII5696 and CIV5802/12 lines have the highest intrinsic variability levels. The periodogram analysis yields a small-amplitude modulation in the absorption troughs of the CIV5802/12 and HeI5876 lines with a period of 0.83 days, which could be related either to pulsations or large-scale rotating structures as seen in the WN4 star EZ Canis Majoris (WR6).Wavelet analysis of the strong emission lines of CIII5696 and CIV5802/12 enabled us to isolate and follow for several hours small structures associated with density enhancements within the wind of the Wolf-Rayet star. Cross-correlating the variability patterns seen in different lines, we find a weak but significant correlation between the varability in emission lines with different ionization potential, i.e. in lines formed at different distances from the WR stellar core. Adopting a beta wind-velocity law, from the motion of individual subpeaks we find beta around 5, which is significantly larger than the canonical value of 1 usually found in O-star winds.

L. Lefevre; S. V. Marchenko; S. Lepine; A. F. J. Moffat; A. Acker; T. J. Harries; K. Annuk; D. A. Bohlender; H. Demers; Y. Grosdidier; G. M. Hill; N. D. Morrison; D. C. Knauth; G. Skalkowski; S. Viti

2005-04-21

289

Regionally Specific Neuronal Pathology in Untreated Patients with Schizophrenia: A Proton Magnetic Resonance Spectroscopic Imaging Study  

Microsoft Academic Search

Background: Proton magnetic resonance spectroscopic imaging (1H-MRSI) studies have reported reductions of N-acetyl aspartate (NAA), a marker of neuronal integrity, in the hippocampal region (HIPPO) and dorsolateral prefrontal cortex (DLPFC) of pharmacologically treated patients with schizophrenia. The purpose of the present study was twofold: to exclude drug treatment as a source of the previous findings and to examine NAA relative

Alessandro Bertolino; Joseph H. Callicott; Igor Elman; Venkata S. Mattay; Gioacchino Tedeschi; Joseph A. Frank; Alan Breier; Daniel R. Weinberger

1998-01-01

290

Mihaliccik Tremolite: An XRD, FTIR and Raman Spectroscopic Study  

NASA Astrophysics Data System (ADS)

Tremolite sample used in this study was obtained from Tatarcik deposits of Mihaliccik region of Turkey and characterized by X-ray diffraction, energy dispersive spectroscopy, Raman, and Fourier transform infrared spectroscopy methods.

Izci, E.

2014-06-01

291

SPECTROSCOPIC STUDIES OF MATERIALS FOR ELECTROCHEMICAL ENERGY STORAGE  

SciTech Connect

Several battery materials research projects were undertaken, suing NMR spectroscopy as a primary analytical tool. These include transport proerties of liquid and solid electrolytes and structural studies of Li ion electrodes.

Greenbaum, Steven G.

2014-03-01

292

Spectroscopic studies of a prototype electrically pumped COIL system  

NASA Astrophysics Data System (ADS)

This paper discusses methods, using non-intrusive diagnostic techniques, to characterize the detailed dynamics of I* gain and O2(a1?) yield on a laboratory microwave-discharge flow reactor, for conditions relevant to the electrically driven COIL concept. The key diagnostics include tunable diode laser absorption measurements of I* small-signal gain and temperature, high-precision absorption measurements of reactor I2 concentrations, absolute and relative spectral emission measurements of O2(a1?) and I* concentrations, and air-afterglgow determinations of O concentrations. We have characterized variations in O and O2(a) yields with discharge power and oxygen mole fraction. We observe O2(a) yields to increase dramatically with decreasing oxygen mole fraction. We have also demonstrated a spectral fitting analysis technique capable of quantifying the presence of vibrationally excited O2(a,v). This combined suite of diagnostics offers a comprehensive approach to performance characterization for electrically driven COIL concepts.

Rawlins, W. Terry; Lee, Seonkyung; Kessler, William J.; Oakes, David B.; Piper, Lawrence G.; Davis, Steven J.

2004-05-01

293

Spectroscopic and catalytic study of P-modified ZSM-5  

SciTech Connect

Postsynthesis modification of ZSM-5 with phosphorus was performed by gas-phase adsorption of triphenylphosphine. IR spectra of adsorbed pyridine indicated an interaction of phosphorus species with Bronsted acid sites. ESCA analysis of noncalcined catalysts suggests a model for this interaction. A quantitative treatment of ESCA intensity ratios for the calcined catalysis before and after grinding allows one to calculate the size and loading of both extraparticle and intra-pore-lattice (IPL) phosphorus oxide particles. The IPL loading was found to be vary close to the loading of exchange phosphorus calculated from the IR of adsorbed pyridine. The product distribution of MTG conversion was found to be correlated with the extent of Bronsted acid site poisoning following exchange with phosphorus species.

Rahman, A.; Lemay, G.; Adnot, A.; Kaliaguine, S. (Universite Laval, Quebec (Canada))

1988-08-01

294

Comparison of different metrics for analysis and visualization in spectroscopic optical coherence tomography  

PubMed Central

Spectroscopic Optical Coherence Tomography (S-OCT) extracts depth resolved spectra that are inherently available from OCT signals. The back scattered spectra contain useful functional information regarding the sample, since the light is altered by wavelength dependent absorption and scattering caused by chromophores and structures of the sample. Two aspects dominate the performance of S-OCT: (1) the spectral analysis processing method used to obtain the spatially-resolved spectroscopic information and (2) the metrics used to visualize and interpret relevant sample features. In this work, we focus on the second aspect, where we will compare established and novel metrics for S-OCT. These concepts include the adaptation of methods known from multispectral imaging and modern signal processing approaches such as pattern recognition. To compare the performance of the metrics in a quantitative manner, we use phantoms with microsphere scatterers of different sizes that are below the system’s resolution and therefore cannot be differentiated using intensity based OCT images. We show that the analysis of the spectral features can clearly separate areas with different scattering properties in multi-layer phantoms. Finally, we demonstrate the performance of our approach for contrast enhancement in bovine articular cartilage. PMID:24409393

Jaedicke, Volker; Agcaer, Semih; Robles, Francisco E.; Steinert, Marian; Jones, David; Goebel, Sebastian; Gerhardt, Nils C.; Welp, Hubert; Hofmann, Martin R.

2013-01-01

295

LEAD SORPTION ON RUTHENIUM OXIDE: A MACROSCOPIC AND SPECTROSCOPIC STUDY  

EPA Science Inventory

Metal oxide phases play an important role in governing the sorption and desorption mechanisms of metals in water, soils, and sediments. Many researchers have examined the efficiency of Pb sorption on Mn, Fe, Al, Ti, and Si oxide surfaces. Most studies concluded that adsorption ...

296

A M2FS Spectroscopic Study of Low-mass Young Stars in Orion OB1  

NASA Astrophysics Data System (ADS)

Surveys of pre-main sequence stars in the ~4-10 Myr range provide a window into the decline of the accretion phase of stars and the formation of planets. Nearby star clusters and stellar associations allow for the study of these young stellar populations all the way down to the lowest mass members. One of the best examples of nearby 4-10 Myr old stellar populations is the Orion OB1 association. The CIDA Variability Survey of Orion OB1 (CVSO - Briceño et al. 2001) has used the variability properties of low-mass pre-main-sequence (PMS) stars to identify hundreds of K and M-type stellar members of the Orion OB1 association, a number of them displaying IR-excess emission and thought to be representative of more evolved disk-bearing young stars. Characterizing these young, low-mass objects using spectroscopy is integral to understanding the accretion phase in young stars. We present preliminary results of a spectroscopic survey of candidate and confirmed Orion OB1 low-mass members taken during November 2014 and February 2014 using the Michigan/Magellan Fiber Spectrograph (M2FS), a PI instrument on the Magellan Clay Telescope (PI: M. Matteo). Target fields located in the off-cloud regions of Orion were identified in the CVSO, and observed using the low and high-resolution modes of M2FS. Both low and high-resolution spectra are needed in order to confirm membership and derive masses, ages, kinematics and accretion properties. Initial analysis of these spectra reveal many new K and M-type members of the Orion OB1 association in these low extinction, off-cloud areas. These are the more evolved siblings of the youngest stars still embedded in the molecular clouds, like those in the Orion Nebula Cluster. With membership and spectroscopic indicators of accretion we are building the most comprehensive stellar census of this association, enabling us to derive a robust estimate of the fraction of young stars still accreting at a various ages, a key constraint for the end of accretion and the formation of giant planets.

Kaleida, Catherine C.; Briceno, Cesar; Calvet, Nuria; Mateo, Mario L.; Hernandez, Jesus

2015-01-01

297

Structural and spectroscopic study of adsorption of naphthalene on silver  

NASA Astrophysics Data System (ADS)

Adsorption characteristics of naphthalene on silver are investigated using methods based on Density Functional Theory (DFT) and Surface Enhanced Raman Spectroscopy (SERS). Variations in bond angles and dihedral angles of the optimized geometry of naphthalene after adsorption on silver indicate distorted hexagonal structure of the ring nearer to Ag atoms and deviations in co-planarity of carbon atoms. Theoretical computations establish binding interactions through ? electrons as natural bond orbital analysis confirms intramolecular charge transfers originating from the orbital overlap between ?(Csbnd C) to ??(Csbnd C) and ?(Csbnd C) to ??(Agsbnd Ag) orbitals. Higher polarization values resulting from charge transfers on adsorption, indicated by DFT calculations, account for Raman enhancement of selective vibrational modes and band shifts. Silver nanoparticles (Ag NPs) were prepared using solution combustion method and were characterized by X-ray diffraction (XRD) and High Resolution Transmission Electron Microscopy (HRTEM). Surface plasmon resonance peak observed around 412 nm in the optical absorption spectrum of Ag NPs after adsorption of naphthalene is in good agreement with the theoretically simulated UV spectra derived using Time-Dependent Density Functional Theory (TDDFT) calculations. Theoretical and experimental SERS are correlating well, strongly confirming the process of adsorption, the tilted orientation of naphthalene on silver surface and the adsorption mechanism reported. Localization of electron density resulting from redistribution of electrostatic potential after adsorption on silver together with the reduction in bandgap of naphthalene suggests its utility in the design of electro active organic molecular devices.

Rekha, T. N.; Umadevi, M.; Rajkumar, Beulah J. M.

2015-01-01

298

Near-infrared spectroscopic studies of self-forming lipids and nanovesicles  

NASA Astrophysics Data System (ADS)

Lipids and liposomes have remained an active research topic for several decades due to their significance as membrane model. Several vibrational spectroscopic techniques have been developed and employed to study the properties of lipids and liposomes. In this study, near-infrared (NIR) spectroscopy has been used to analyze a suite of synthesized PEGylated lipids trademarked as QuSomesTM. The three amphiphiles used in this study, differ in their apolar hydrophobic chain length and contain various units of polar polyethylene glycol (PEG) head groups. In contrast to conventional phospholipids, this new kind of lipids forms liposomes spontaneously upon hydration, without the supply of external activation energy. Whilst the NIR spectra of QuSomesTM 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 (~2100-1100 nm) by using a new miniaturized spectrometer based on micro-optical-electro-mechanical systems (MOEMS) technology. In particular, we have established specific band structures as "molecular fingerprints" corresponding to overtones and combinations vibrational modes involving mainly C-H and O-H functional groups for sample analysis of QuSomesTM. Moreover, we have demonstrated that the nanovesicles formed by such lipids in polar solvents show high stability and obey Beer's law at low concentration. The results reported in this study may find applications in various field including the development of lipids based drug delivery systems.

Bista, Rajan K.; Bruch, Reinhard F.

2009-02-01

299

Photoelectron spectroscopic and computational study of hydrated pyrimidine anions.  

PubMed

The stabilization of the pyrimidine anion by the addition of water molecules is studied experimentally using photoelectron spectroscopy of mass-selected hydrated pyrimidine clusters and computationally using quantum-mechanical electronic structure theory. Although the pyrimidine molecular anion is not observed experimentally, the addition of a single water molecule is sufficient to impart a positive electron affinity. The sequential hydration data have been used to extrapolate to -0.22 eV for the electron affinity of neutral pyrimidine, which agrees very well with previous observations. These results for pyrimidine are consistent with previous studies of the hydrated cluster anions of uridine, cytidine, thymine, adenine, uracil, and naphthalene. This commonality suggests a universal effect of sequential hydration on the electron affinity of similar molecules. PMID:24937484

Kelly, John T; Xu, Shoujun; Graham, Jacob; Nilles, J Michael; Radisic, Dunja; Buonaugurio, Angela M; Bowen, Kit H; Hammer, Nathan I; Tschumper, Gregory S

2014-12-26

300

Cyclodextrins-Kaempferol Inclusion Complexes: Spectroscopic and Reactivity Studies  

Microsoft Academic Search

The slightly water-soluble flavonoid kaempferol (KAE) and its inclusion complexes with ?-cyclodextrin (?CD), hydroxypropyl-?-cyclodextrin (HP?CD) or heptakis-2,6-O-dimethyl-?-cyclodextrin (DM?CD) were investigated. The stoichiometric ratios and association constants describing the extent of the formation of the complexes\\u000a have been determined. Binding constants, estimated from fluorescence studies at different temperatures, were analyzed so as\\u000a to gain information about the mechanisms involved in the

Carolina Jullian; Victor Brossard; Iván Gonzalez; Muriel Alfaro; Claudio Olea-Azar

2011-01-01

301

SPECTROSCOPIC STUDY OF CARBON STARS WITH THE ISO-SWS  

E-print Network

. The carbon star sample. Name Group Obs.Date Speed1 TNIR S Sct II 29/04/96 2 3170 V Aql II 29/04/96 2 3030 RSPECTROSCOPIC STUDY OF CARBON STARS WITH THE ISO-SWS I. YAMAMURA1,2 , T. DE JONG1,3 , K. JUSTTANONT observed ten carbon stars with different mass-loss rates using the Short Wavelength Spectrometer (SWS

Yamamura, Issei

302

SPECTROSCOPIC STUDIES OF STRUCTURE, DYNAMICS AND REACTIVITY IN IONIC LIQUIDS.  

SciTech Connect

Ionic liquids (ILs) are a rapidly expanding family of condensed-phase media with important applications in energy production, nuclear fuel and waste processing, improving the efficiency and safety of industrial chemical processes, and pollution prevention. ILs are generally nonvolatile, noncombustible, highly conductive, recyclable and capable of dissolving a wide variety of materials. They are finding new uses in chemical synthesis, catalysis, separations chemistry, electrochemistry and other areas. Ionic liquids have dramatically different properties compared to conventional molecular solvents, and they provide a new and unusual environment to test our theoretical understanding of charge transfer and other reactions. We are interested in how IL properties influence physical and dynamical processes that determine the stability and lifetimes of reactive intermediates and thereby affect the courses of chemical reactions and product distributions. Successful use of ionic liquids in radiation-filled environments, where their safety advantages could be significant, requires an understanding of ionic liquid radiation chemistry. For example, characterizing the primary steps of IL radiolysis will reveal radiolytic degradation pathways and suggest ways to prevent them or mitigate their effects on the properties of the material. An understanding of ionic liquid radiation chemistry will also facilitate pulse radiolysis studies of general chemical reactivity in ILs, which will aid in the development of applications listed above. Very early in our radiolysis studies it became evident that slow solvation dynamics of the excess electron in ILs (which vary over a wide viscosity range) increases the importance of pre-solvated electron reactivity and consequently alters product distributions. Parallel studies of IL solvation phenomena using coumarin-153 dynamic Stokes shifts and polarization anisotropy decay rates are done to compare with electron solvation studies and to evaluate the influence of ILs on charge transport processes. Picosecond pulse radiolysis studies at BNL's Laser-Electron Accelerator Facility (LEAF) [1] are used to identify reactive species in ionic liquids and measure their solvation and reaction rates. IL solvation and rotational dynamics are measured by TCSPC in the laboratory of E. W. Castner at Rutgers Univ. Investigations of radical species in irradiated ILs are carried out at ANL by I. Shkrob and S. Chemerisov using EPR spectroscopy.

WISHART,J.F.

2007-11-30

303

X-ray spectroscopic studies of microbial transformations of uranium  

SciTech Connect

Several uranium compounds U-metal ({alpha}-phase), UO{sub 2}, U{sub 3}O{sub 8}, {gamma}-UO{sub 3}, uranyl acetate, uranyl nitrate, uranyl sulfate, aqueous and solid forms of 1:1 U:citric acid and 1:1:2 U:Fe:citric acid mixed-metal complexes, and a precipitate obtained by photodegradation of the U-citrate complex were characterized by X-ray spectroscopy using XPS, XANES, and EXAFS. XPS and XANES were used to determine U oxidation states. Spectral shifts were obtained at the U 4f{sub 7/2} and U 4f{sub 5/2} binding energies using XPS, and at the uranium M{sub V} absorption edge using XANES. The magnitude of the energy shift with oxidation state, and the ability to detect mixed-valent forms make these ideal techniques for determining uranium speciation in wastes subjected to bacterial action. The structure of 1:1 U:citric acid complex in both the aqueous and solid state was determined by EXAFS analysis of hexavalent uranium at the L{sub M} absorption edge and suggests the presence of a binuclear complex with a (UO{sub 2}){sub 2}({mu},{eta}{sup 2} {minus}citrato){sub 2} core with a U-U distance of 5.2 {angstrom}. The influence of Fe on the structure of U-citrate complex was determined by EXAFS and the presence of a binuclear mixed-metal citrate complex with a U-Fe distance of 4.8 {angstrom} was confirmed. The precipitate resulting from photodegradation of U-citrate complex was identified as an amorphous form of uranium trioxide by XPS and EXAS.

Dodge, C.J.; Francis, A.J. [Brookhaven National Lab., Upton, NY (United States); Clayton, C.R. [SUNY at Stony Brook, Stony Brook, NY (United States). Dept. of Materials Science and Engineering

1995-10-01

304

MR spectroscopic studies of the brain in psychiatric disorders.  

PubMed

The measurement of brain metabolites with magnetic resonance spectroscopy (MRS) provides a unique perspective on the brain bases of neuropsychiatric disorders. As a context for interpreting MRS studies of neuropsychiatric disorders, we review the characteristic MRS signals, the metabolic dynamics,and the neurobiological significance of the major brain metabolites that can be measured using clinical MRS systems. These metabolites include N-acetylaspartate(NAA), creatine, choline-containing compounds, myo-inositol, glutamate and glutamine, lactate, and gamma-amino butyric acid (GABA). For the major adult neuropsychiatric disorders (schizophrenia, bipolar disorder, major depression, and the anxiety disorders), we highlight the most consistent MRS findings, with an emphasis on those with potential clinical or translational significance. Reduced NAA in specific brain regions in schizophrenia, bipolar disorder, post-traumatic stress disorder, and obsessive–compulsive disorder corroborate findings of reduced brain volumes in the same regions. Future MRS studies may help determine the extent to which the neuronal dysfunction suggested by these findings is reversible in these disorders. Elevated glutamate and glutamine (Glx) in patients with bipolar disorder and reduced Glx in patients with unipolar major depression support models of increased and decreased glutamatergic function, respectively, in those conditions. Reduced phosphomonoesters and intracellular pH in bipolar disorder and elevated dynamic lactate responses in panic disorder are consistent with metabolic models of pathogenesis in those disorders. Preliminary findings of an increased glutamine/glutamate ratio and decreased GABA in patients with schizophrenia are consistent with a model of NMDA hypofunction in that disorder. As MRS methods continue to improve, future studies may further advance our understanding of the natural history of psychiatric illnesses, improve our ability to test translational models of pathogenesis, clarify therapeutic mechanisms of action,and allow clinical monitoring of the effects of interventions on brain metabolicmarkers PMID:22294088

Maddock, Richard J; Buonocore, Michael H

2012-01-01

305

Vibrational spectroscopic studies in the hydrolysis and condensation of chlorotrimethylsilane.  

PubMed

Raman and infrared spectroscopy were used to study the hydrolysis and condensation of chlorotrimethylsilane (CTMC) in aqueous organic solvents. From the recorded spectra and their intensity variation with time, we were able to identify trimethylsilanol as the reaction intermediate or the hydrolysis product as well as hexamethyldisiloxane (HMDS) as the final condensation product. The measured Raman intensity of CTMS at different time revealed that hydrolysis of CTMS is first order in terms of the CTMS concentration. From the Raman spectra collected under different conditions, it was noted that condensation reaction rates is faster in neutral condition than in acidic condition. PMID:15036105

Li, Ying-Sing; Le, Kim

2004-03-01

306

Vibrational spectroscopic studies in the hydrolysis and condensation of chlorotrimethylsilane  

NASA Astrophysics Data System (ADS)

Raman and infrared spectroscopy were used to study the hydrolysis and condensation of chlorotrimethylsilane (CTMC) in aqueous organic solvents. From the recorded spectra and their intensity variation with time, we were able to identify trimethylsilanol as the reaction intermediate or the hydrolysis product as well as hexamethyldisiloxane (HMDS) as the final condensation product. The measured Raman intensity of CTMS at different time revealed that hydrolysis of CTMS is first order in terms of the CTMS concentration. From the Raman spectra collected under different conditions, it was noted that condensation reaction rates is faster in neutral condition than in acidic condition.

Li, Ying-Sing; Le, Kim

2004-03-01

307

X-ray-absorption spectroscopic studies of sodium polyphosphate glasses  

Microsoft Academic Search

A series of sodium polyphosphate glasses of composition Nan+2PnO3n+1 have been studied using synchrotron-radiation x-ray-absorption spectroscopy. High-resolution P L-edge and K-edge x-ray appearance near-edge structure (XANES) as well as K-edge extended x-ray-absorption fine structure (EXAFS) of the phosphates have been investigated. It has been found that while the K-edge XANES spectra of different phosphate glasses are similar, the L-edge XANES

Zhanfeng Yin; Masoud Kasrai; G. Michael Bancroft; Kim H. Tan; Xinghong Feng

1995-01-01

308

Experimental (FT-IR, FT-Raman, UV and NMR) and quantum chemical studies on molecular structure, spectroscopic analysis, NLO, NBO and reactivity descriptors of 3,5-Difluoroaniline  

NASA Astrophysics Data System (ADS)

Comprehensive investigation of geometrical and electronic structure in ground as well as the first excited state of 3,5-Difluoroaniline (C6H5NF2) was carried out. The experimentally observed spectral data (FT-TR and FT-Raman) of the title compound was compared with the spectral data obtained by DFT/B3LYP method using 6-311++G(d,p) basis set. The molecular properties like dipole moment, polarizability, first static hyperpolarizability, molecular electrostatic potential surface (MEPs), and contour map were calculated to get a better insight of the properties of the title molecule. Natural bond orbital (NBO) analysis was applied to study stability of the molecule arising from charge delocalization. UV-Vis spectrum of the title compound was also recorded and the electronic properties, such as Frontier orbitals and band gap energies were measured by TD-DFT approach. Total and partial density of state (TDOS and PDOS) and also overlap population density of state (OPDOS) diagrams analysis were presented. Global and local reactivity descriptors were computed to predict reactivity and reactive sites on the molecule. 1H and 13C NMR spectra by using gauge including atomic orbital (GIAO) method of studied compound were compared with experimental data obtained. Moreover, the thermodynamic properties were evaluated.

Pathak, S. K.; Srivastava, R.; Sachan, A. K.; Prasad, O.; Sinha, L.; Asiri, A. M.; Karabacak, M.

2015-01-01

309

Spectroscopic studies of GTA welding plasmas. Temperature calculation and dilution measurement  

NASA Astrophysics Data System (ADS)

A spectroscopic study of the GTAW plasma-plume created during the welding of stainless steel and other materials (iron, nickel and chromium) has been carried out. The spectra of these plasmas have been studied for several welding parameters. Temperature calculations are based on the observation of relative intensities and shapes of the emission peaks. We assume that the plasma is in local thermal equilibrium. The temperature is calculated with the Boltzmann plot method from twelve iron emission lines (in the range 368 385 nm): it varies between 9650 and 12 100 K. Dilution experiments have been carried out. We checked the mixing of metals: during welding of two different metallic plates and during welding with an Inconel wire. Dilution is monitored following the intensity of some characteristic emission lines (chromium and nickel). Comparison of spectroscopic results and metallographic ones is made.

Lacroix, D.; Boudot, C.; Jeandel, G.

1999-10-01

310

Ligand exchange in quaternary alloyed nanocrystals--a spectroscopic study.  

PubMed

Exchange of initial, predominantly stearate ligands for pyridine in the first step and butylamine (BA) or 11-mercaptoundecanoic acid (MUA) in the second one was studied for alloyed quaternary Cu-In-Zn-S nanocrystals. The NMR results enabled us to demonstrate, for the first time, direct binding of the pyridine labile ligand to the nanocrystal surface as evidenced by paramagnetic shifts of the three signals attributed to its protons to 7.58, 7.95 and 8.75 ppm. XPS investigations indicated, in turn, a significant change in the composition of the nanocrystal surface upon the exchange of initial ligands for pyridine, which being enriched in indium in the 'as prepared' form became enriched in zinc after pyridine binding. This finding indicated that the first step of ligand exchange had to involve the removal of the surface layer enriched in indium with simultaneous exposure of a new, zinc-enriched layer. In the second ligand exchange step (replacement of pyridine with BA or MUA) the changes in the nanocrystal surface compositions were much less significant. The presence of zinc in the nanocrystal surface layer turned out necessary for effective binding of pyridine as shown by a comparative study of ligand exchange in Cu-In-Zn-S, Ag-In-Zn-S and CuInS2, carried out by complementary XPS and NMR investigations. PMID:25252174

Gabka, Grzegorz; Bujak, Piotr; Giedyk, Kamila; Kotwica, Kamil; Ostrowski, Andrzej; Malinowska, Karolina; Lisowski, Wojciech; Sobczak, Janusz W; Pron, Adam

2014-11-14

311

Spectroscopic studies on proton-rich nucleus ^175Pt  

NASA Astrophysics Data System (ADS)

Neutron-deficient nuclei around the Z=82 shell closure are known to exhibit shape coexsistence, due to the interplay between the occupation of specific intruder orbitals and core effects. It is challenging to study such nuclei experimentally, since fission dominates and, as a consequence, evaporation residue cross sections are small. The Recoil Decay Tagging (RDT) technique combined with the use of a large gamma-ray array is a powerful tool to study such nuclei. ^175Pt was investigated with this approach to clarify the structure of this nucleus and to extend the systematics in this region. Excited states were populated by the ^94Mo(^84Sr,2pn) reaction at beam energies of 380 and 385 MeV provided by ATLAS. Prompt gamma rays were detected by Gammasphere and the recoiling nuclei were identified according to their m/q ratio using the FMA. After m/q identification, the recoiling nuclei were implanted in a 40x40 DSSD, where subsequent charge particle decays were measured. An array of four large-volume Ge detectors and one LEPS detector surrounded the DSSD. The results of this measurement will be presented. This work was supported by the U.S. Department of Energy, Office of Nuclear Physics, under Contract No. DE-AC02-06CH11357.

Gürdal, G.; Carpenter, M. P.; Kondev, F. G.; Janssens, R. V. F.; Ahmad, I.; Khoo, T. L.; Lauritsen, T.; Lister, C. J.; Seweryniak, D.; Zhu, S.; Hartley, D. J.; Riedinger, L. L.

2010-11-01

312

Photoacoustic FTIR spectroscopic study of undisturbed nacre from red abalone.  

PubMed

In this work, photoacoustic Fourier transform infrared (PA-FTIR) spectroscopy has been utilized to study interfacial interactions of undisturbed nacre and nacre powder from red abalone shell. The spectra of both undisturbed nacre and nacre powder showed characteristic bands of aragonite and proteins. Although nacre powder and undisturbed nacre are chemically identical, PA-FTIR spectrum of undisturbed nacre is found to be significantly different from that of nacre powder. A broad and strong band is observed at around 1485 cm(-1) in nacre powder. The intensity of this band is notably reduced in undisturbed nacre. This result is explained on the basis of interfacial interactions between aragonite platelets and acidic proteins. It is also observed that band at around 1788 cm(-1) originates from three overlapping bands 1797, 1787 and 1778 cm(-1). The band at around 1787 cm(-1) is assigned to CO stretching of carboxylate groups of acidic proteins. The other two bands at 1797 and 1778 cm(-1), originate from aragonite and have been assigned to combination bands, nu(3)+nu(4a) and nu(3)+nu(4b), respectively. For the study of stratification in undisturbed nacre, PA-FTIR spectra have been collected in step scan mode. The variation in spectra with depth can be attributed to changes in conformation of proteins as well as interfacial interactions. PMID:16332453

Verma, Devendra; Katti, Kalpana; Katti, Dinesh

2006-07-01

313

Interaction studies of Epirubicin with DNA using spectroscopic techniques  

NASA Astrophysics Data System (ADS)

Epirubicin (EPR) is an anticancer chemotherapeutic drug which exerts its cytotoxic effect by inhibiting DNA synthesis and DNA replication. We report the structural and conformational effect of EPR binding on DNA duplex under physiological conditions. Fourier transform infrared spectroscopy (FTIR), ultraviolet-visible (UV-visible) spectroscopy and circular dichroism (CD) spectroscopy were used to determine the binding mode and binding constant of EPR with DNA. The effect of EPR-DNA complexation on stability and secondary structure of DNA was studied. FTIR measurements showed that EPR-DNA interaction occurs through guanine and cytosine bases. External binding of EPR with DNA was observed through phosphate backbone. UV-visible measurements revealed the intercalative mode of binding of EPR with DNA. The binding constant was estimated to be K = 3.4 × 10 4 which is indicative of moderate binding between EPR and DNA helix. FTIR and CD studies suggested partial transition from B-conformation of DNA to A-conformation of DNA after EPR binding to DNA duplex.

Charak, Sonika; Jangir, Deepak K.; Tyagi, Gunjan; Mehrotra, Ranjana

2011-08-01

314

A Spectroscopic and Mineralogical Study of Multiple Asteroid Systems  

NASA Astrophysics Data System (ADS)

There are currently ~200 identified multiple asteroid systems (MASs). These systems display a large diversity in heliocentric distance, size/mass ratio, system angular momentum, mutual orbital parameters, and taxonomic class. These characteristics are simplified under the nomenclature of Descamps and Marchis (2008), which divides MASs into four types: Type-1 - large asteroids with small satellites; Type-2 - similar size double asteroids; Type-3 - small asynchronous systems; and Type-4 - contact-binary asteroids. The large MAS diversity suggests multiple formation mechanisms are required to understand their origins. There are currently three broad formation scenarios: 1) ejecta from impacts; 2) catastrophic disruption followed by rotational fission; and 3) tidal disruption. The taxonomic class and mineralogy of the MASs coupled with the average density and system angular momentum provide a potential means to discriminate between proposed formation mechanisms. We present visible and near-infrared (NIR) spectra spanning 0.45 - 2.45 ?m for 23 Main Belt MASs. The data were primarily obtained using the Southern Astrophysical Research Telescope (SOAR) Goodman High Throughput Spectrograph (August 2011 - July 2012) for the visible data and the InfraRed Telescope Facility (IRTF) SpeX Spectrograph (August 2008 - May 2013) for the IR data. Our data were supplemented using previously published data when necessary. The asteroids' Bus-DeMeo taxonomic classes are determined using the MIT SMASS online classification routines. Our sample includes 3 C-types, 1 X-type, 1 K-type, 1 L-type, 4 V-types, 10 S-types, 2 Sq- or Q-types, and 1 ambiguous classification. We calculate the 1- and 2-?m band centers, depths, and areas to determine the pyroxene mineralogy (molar Fs and Wo) of the surfaces using empirically derived equations. The NIR band analysis allows us to determine the S-type subclasses, S(I) - S(VII), which roughly tracks olivine-pyroxene chemistry. A comparison of the orbital parameters, physical parameters (size, density, and angular momentum), collisional family membership, and taxonomy is presented in an effort to find correlations, which may give insights to how these MASs formation mechanisms.

Lindsay, Sean S.; Emery, J. P.; Marchis, F.; Enriquez, J.; Assafin, M.

2013-10-01

315

Raman spectroscopic study of plasma-treated salmon DNA  

SciTech Connect

In this research, we studied the effect of plasma treatment on the optical/structural properties of the deoxyribonucleic acid (DNA) extracted from salmon sperm. DNA-cetyltrimethylammonium (CTMA) films were obtained by complexation of DNA with CTMA. Circular dichroism (CD) and Raman spectra indicated that DNA retained its double helical structure in the solid film. The Raman spectra exhibited several vibration modes corresponding to the nuclear bases and the deoxyribose-phosphate backbones of the DNA, as well as the alkylchains of CTMA. Dielectric-barrier-discharge (DBD) plasma treatment induced structural modification and damage to the DNA, as observed by changes in the ultraviolet-visible absorption, CD, and Raman spectra. The optical emission spectra of the DBD plasma confirmed that DNA modification was induced by plasma ions such as reactive oxygen species and reactive nitrogen species.

Lee, Geon Joon; Kim, Yong Hee; Choi, Eun Ha [Plasma Bioscience Research Center, Kwangwoon University, Seoul 139-701 (Korea, Republic of)] [Plasma Bioscience Research Center, Kwangwoon University, Seoul 139-701 (Korea, Republic of); Kwon, Young-Wan [Department of Chemistry, Korea University, Seoul 136-701 (Korea, Republic of)] [Department of Chemistry, Korea University, Seoul 136-701 (Korea, Republic of)

2013-01-14

316

Raman spectroscopic study of plasma-treated salmon DNA  

NASA Astrophysics Data System (ADS)

In this research, we studied the effect of plasma treatment on the optical/structural properties of the deoxyribonucleic acid (DNA) extracted from salmon sperm. DNA-cetyltrimethylammonium (CTMA) films were obtained by complexation of DNA with CTMA. Circular dichroism (CD) and Raman spectra indicated that DNA retained its double helical structure in the solid film. The Raman spectra exhibited several vibration modes corresponding to the nuclear bases and the deoxyribose-phosphate backbones of the DNA, as well as the alkylchains of CTMA. Dielectric-barrier-discharge (DBD) plasma treatment induced structural modification and damage to the DNA, as observed by changes in the ultraviolet-visible absorption, CD, and Raman spectra. The optical emission spectra of the DBD plasma confirmed that DNA modification was induced by plasma ions such as reactive oxygen species and reactive nitrogen species.

Joon Lee, Geon; Kwon, Young-Wan; Hee Kim, Yong; Ha Choi, Eun

2013-01-01

317

Spectroscopic, structure and DFT studies of palladium(II) complexes with pyridine-type ligands  

Microsoft Academic Search

Five palladium(II) complexes with pyridine derivative ligands have been synthesized. The molecular structures of the complexes\\u000a were determined by X-ray crystallography, and their spectroscopic properties were studied. Based on the crystal structures,\\u000a computational investigations were carried out in order to determine the electronic structures of the complexes. The electronic\\u000a spectra were calculated with the use of time-dependent DFT methods, and

J. G. MaøeckiAnna; Anna Maro?

2011-01-01

318

Temperature-dependent adsorption of Hg on CdTe(211)B studied by spectroscopic ellipsometry  

Microsoft Academic Search

The adsorption of Hg on CdTe(211)B is studied by reflective high-energy electron diffraction and by spectroscopic ellipsometry in the range of 1.8-4.1 eV. We use a Hg molecular beam to create a high equilibrium coverage of Hg on CdTe. We find that at least two types of Hg are present at the surface: A physisorbed form, which displays a Drude-type

G. Badano; Y. Chang; J. W. Garland; S. Sivananthan

2003-01-01

319

Chemical and spectroscopic studies of metal oxide surfaces D. W. Goodman  

E-print Network

Chemical and spectroscopic studies of metal oxide surfaces D. W. Goodman Department of Chemistry Thin oxide films e.g., 5­10 nm of SiO2, Al2O3, NiO, MgO supported on a refractory metal substrate e.g., Mo, W, Ta, Re have been prepared by deposition of the oxide metal precursor in a background of oxygen

Goodman, Wayne

320

Auger electron spectroscopic studies of stainless-steel implants.  

PubMed

Auger electron spectroscopy together with scanning electron microscopy has been used to study the interface between stainless-steel implants and human tissue. The thickness and nature of the oxide layer on the implants have been found to depend on the location of the implants in the body. Before implantation, the oxide layer is about 50 A thick, consisting mainly of chromium oxide. For implants located in cortical bone the thickness of the interfacial oxide layer remains unaffected, while it increases by a factor of three to four on samples located in bone marrow. In both these cases calcium and phosphorus are incorporated in the oxides. Implants located in soft tissue have an interfacial oxide layer with a thickness of about one and one-half times that on an unimplanted sample. On these samples, calcium and phosphorus are not found, but occasionally sulfur is found in the oxide layer. All these samples originated from the oral region of the body; the reason for this finding, however, is not known at present time. The interactions between the implants and human tissues resulting in the observed changes of the implant surfaces are discussed in terms of oxygen pressures and metabolic activity. PMID:4077889

Sundgren, J E; Bodö, P; Lundström, I; Berggren, A; Hellem, S

1985-01-01

321

Spectroscopic studies on the antioxidant activity of ellagic acid  

NASA Astrophysics Data System (ADS)

Ellagic acid (EA, C14H6O8) is a natural dietary polyphenol whose benefits in a variety of diseases shown in epidemiological and experimental studies involve anti-inflammation, anti-proliferation, anti-angiogenesis, anticarcinogenesis and anti-oxidation properties. In vitro radical scavenging and antioxidant capacity of EA were clarified using different analytical methodologies such as total antioxidant activity determination by ferric thiocyanate, hydrogen peroxide scavenging, 1,1-diphenyl-2-picryl-hydrazyl free radical (DPPH) scavenging, 2,2?-azino-bis(3-ethylbenzthiazoline-6-sulfonic acid) (ABTS) radical scavenging activity and superoxide anion radical scavenging, ferrous ions (Fe2+) chelating activity and ferric ions (Fe3+) reducing ability. EA inhibited 71.2% lipid peroxidation of a linoleic acid emulsion at 45 ?g/mL concentration. On the other hand, butylated hydroxytoluene (BHT), butylated hydroxyanisole (BHA), ?-tocopherol and ascorbic acid displayed 69.8%, 66.8%, 64.5% and 59.7% inhibition on the peroxidation of linoleic acid emulsion at the same concentration, respectively. In addition, EA had an effective DPPH• scavenging, ABTSrad + scavenging, superoxide anion radical scavenging, hydrogen peroxide scavenging, ferric ions (Fe3+) reducing power and ferrous ions (Fe2+) chelating activities. Also, those various antioxidant activities were compared to BHA, BHT, ?-tocopherol and ascorbic acid as references antioxidant compounds. These results suggested that EA can be used in the pharmacological, food industry and medicine because of these properties.

Kilic, Ismail; Ye?ilo?lu, Ye?im; Bayrak, Yüksel

2014-09-01

322

Spectroscopic study of heavy metals sorption on clinoptilolite  

NASA Astrophysics Data System (ADS)

Sorption of heavy metal cations (Pb(II), Cr(III), Cd(II), Ni(II)) from aqueous solutions on natural Na-clinoptilolite was studied using atomic absorption spectrometry (AAS) and FT-IR spectroscopy. It was found that the sorption capacity of clinoptilolite decreases in the following order: Pb(II) (22,600 mg/kg), Cr(III) (21,200 mg/kg), Cd(II) (10,400 mg/kg) and Ni(II) (6,200 mg/kg). In the FT-IR spectra of the samples, in the region of pseudolattice vibrations (500 800 cm-1), systematic changes connected with the type of cation and its concentration in the initial solution were observed. The proportions of ion exchange and chemisorption in the whole process of sorption were also estimated. It was found that the amount of cations sorbed on clinoptilolite depended on the concentrations and pH of the solutions used as well as on the contact time of zeolite-solution system. After 120 min of the reaction, despite the metal type, 90 100% of the total amount of cations were immobilized.

Mozgawa, W.; Bajda, T.

323

Synchronous fluorescence spectroscopic study of solvatochromic curcumin dye  

NASA Astrophysics Data System (ADS)

Curcumin, the main yellow bioactive component of turmeric, has recently acquired attention by chemists due its wide range of potential biological applications as an antioxidant, an anti-inflammatory, and an anti-carcinogenic agent. This molecule fluoresces weakly and poorly soluble in water. In this detailed study of curcumin in thirteen different solvents, both the absorption and fluorescence spectra of curcumin was found to be broad, however, a narrower and simple synchronous fluorescence spectrum of curcumin was obtained at ? ? = 10-20 nm. Lippert-Mataga plot of curcumin in different solvents illustrated two sets of linearity which is consistent with the plot of Stokes' shift vs. the ET30. When Stokes's shift in wavenumber scale was replaced by synchronous fluorescence maximum in nanometer scale, the solvent polarity dependency measured by ?SFSmax vs. Lippert-Mataga plot or ET30 values offered similar trends as measured via Stokes' shift for protic and aprotic solvents for curcumin. Better linear correlation of ?SFSmax vs. ?* scale of solvent polarity was found compared to ?absmax or ?emmax or Stokes' shift measurements. In Stokes' shift measurement both absorption/excitation as well as emission (fluorescence) spectra are required to compute the Stokes' shift in wavenumber scale, but measurement could be done in a very fast and simple way by taking a single scan of SFS avoiding calculation and obtain information about polarity of the solvent. Curcumin decay properties in all the solvents could be fitted well to a double-exponential decay function.

Patra, Digambara; Barakat, Christelle

2011-09-01

324

A spectroscopic study of laser ablation plasma from Mo target  

NASA Astrophysics Data System (ADS)

The goal of this contribution is to present time-resolved optical spectroscopy studies of laser ablation of the Mo target with ˜ 3.5 ns, 0.4 J pulses delivered by the Nd-YAG laser system at 1.06 ?m. The sample was placed in a vacuum chamber under 5 × 10-5 mbar pressure and irradiated, with power densities varied up to 22.7 GW cm-2. The ion emission from the plasma plume was measured using an electrostatic ion energy analyzer (IEA) and ion collector, which allowed us to estimate the ion kinetic energy and charge independent of the applied power densities. The signal collected by the IEA indicated the presence of molybdenum ions up to eight-ion charge. Simultaneously after the ion emission, the optical spectra acquired within 2 ?s of exposure time were observed in the wavelength range from 200 to 1000 nm with a Mechelle 5000 spectrometer equipped with an iCCD (iStar) detector. The plasma electron temperature was estimated from a Boltzmann plot based on the registered spectra as well as from the ion measurements.

Jakubowska, Katarzyna; Kubkowska, Monika; Blagoev, Alexander; Rosi?ski, Marcin; Parys, Piotr; G?sior, Pawe?

2014-05-01

325

An infrared and Raman spectroscopic study of the uranyl micas  

NASA Astrophysics Data System (ADS)

Vibrational spectroscopy using a combination of infrared and Raman spectroscopy has been used to study the uranyl micas also known as the autunite minerals, of general formula M(UO 2) 2(XO 4) 2·8-12H 2O where M may be Ba, Ca, Cu, Fe 2+, Mg, Mn 2+ or 1/2(HAl) and X is As or P. Included in these minerals are autunite, metautunite, torbernite, meta-torbernite, meta-zeunerite, saléeite and sabugalite. Compared with the results of infrared spectroscopy, Raman microscopy shows excellent band separation enabling the separation and identification of bands attributed to (UO 2) 2+ units, PO 4 and AsO 4 units. Common to all spectra were bands at around 900 and 818 cm -1, attributed to the antisymmetric and symmetric stretching vibrations of the (UO 2) 2+ units. Water in autunites is in a highly structured arrangement in the interlayer of the uranyl micas. Water molecules are differentiated according to the strength of the hydrogen bonds formed between the water and the adjacent uranyl-phosphate or uranyl-arsenate surfaces and the hydration sphere of the interlayer cation.

Frost, Ray L.

2004-06-01

326

An infrared and Raman spectroscopic study of the uranyl micas.  

PubMed

Vibrational spectroscopy using a combination of infrared and Raman spectroscopy has been used to study the uranyl micas also known as the autunite minerals, of general formula M(UO2)2(XO4)2.8-12H2O where M may be Ba, Ca, Cu, Fe2+, Mg, Mn2+ or 1/2(HAl) and X is As or P. Included in these minerals are autunite, metautunite, torbernite, meta-torbernite, meta-zeunerite, saléeite and sabugalite. Compared with the results of infrared spectroscopy, Raman microscopy shows excellent band separation enabling the separation and identification of bands attributed to (UO2)2+ units, PO4 and AsO4 units. Common to all spectra were bands at around 900 and 818 cm(-1), attributed to the antisymmetric and symmetric stretching vibrations of the (UO2)2+ units. Water in autunites is in a highly structured arrangement in the interlayer of the uranyl micas. Water molecules are differentiated according to the strength of the hydrogen bonds formed between the water and the adjacent uranyl-phosphate or uranyl-arsenate surfaces and the hydration sphere of the interlayer cation. PMID:15147689

Frost, Ray L

2004-06-01

327

Luminescence and spectroscopic studies of halosulfate phosphors: a review.  

PubMed

This review discusses the photoluminescence (PL) characteristics of halosulfate phosphors developed by us. Halosulfate phosphors KCaSO4 Cl:X,Y (X?=?Eu or Ce; Y?=?Dy or Mn) and Na6 (SO4 )2 FCl (doped with Dy, Ce or Eu) were prepared using a solid-state diffusion method. The mechanism of energy transfer from Eu(2+) ?Dy(3+) , Ce(3+) ?Dy(3+) and Ce(3+) ?Mn(2+) has also been studied. Dy(3+) emission in the host at 475 and 570?nm is observed due to (4) F9/2 ?(6) H15/2 and (4) F9/2 ?(6) H13/2 transition, whereas the PL emission spectra of Na6 (SO4 )2 FCl:Ce phosphor shows Ce(3+) emission at 322?nm due to 5d?4f transition of the Ce(3+) ion. The main property of KCaSO4 Cl is its very high sensitivity, particularly when doped by Dy, Mn or Pb activators. This review also discusses the PL characteristics of some new phosphors such as LiMgSO4 F, Na6 Pb4 (SO4 )6 Cl2 , Na21 Mg(SO4 )10 Cl3 and Na15 (SO4 )5 F4 Cl. Copyright © 2014 John Wiley & Sons, Ltd. PMID:25045016

Gedam, S C; Thakre, P S; Dhoble, S J

2014-07-15

328

CD Spectroscope  

NSDL National Science Digital Library

In this activity, learners use an old CD to construct a spectroscope, a device that separates light into its component colors. Learners will hold it up to various light sources to examine how different light has different color strengths. Use this activity to introduce learners to the color spectrum and the tools scientists use to study it.

University, Colorado S.

2009-01-01

329

Spectroscopic studies of Synechococcus sp PCC 7002 phycobilisome core mutants  

SciTech Connect

The role of the L{sub cm} (I), {beta}{sup 18} (II), and {alpha}{sup AP-B} (III) chromoproteins in the phycobilisome (PBS) core was investigated using genetically engineered strains of Synechococcus missing different polypeptides. Intact cells, isolated PBS, and subcore preparations for each mutant were studied to determine the effect of that mutation on energy transfer within the PBS core and to the reaction centers. Three mutants lacked the II and/or III polypeptides, while the I chromophore was altered in others. A lower energy absorbing chromophore, A{sub max} = 695 nm, was substituted for the I chromophore. The deletion of the II and III subunits had no discernible effect on energy transfer from the PBS to PSII. In cells and isolated PBS, the altered I chromophore acts to quench the PBS complex and to redirect the energy which would be transferred to PSII. In the PBS and subcore preparations, deletion of the III subunit did not alter energy transfer within the core. The deletion of the II subunit from the PBS caused a small decrease in the excited state lifetimes of the final emitters indicating more disorder within the core. The I chromophore was found to absorb at 670nm and to emit at 683nm within the intact PBS. The II chromophore emits at 679nm while the III chromophore emits at 682nm. A strong interaction exists between the I chromophore and the II subunit. Upon deletion of the II subunit from the PBS core, the I chromophore emits at a higher energy. The II subunit could act to stabilize the I chromophore-binding pocket, or exciton coupling could be occurring between the two. The role of the III chromophore is still unclear at this time. The III chromophore does contribute to the RT emission of the isolated PBS, but it transfers energy to I at 77 K. One can conclude that the III subunit is adjacent to the trimer containing the I polypeptide.

Gindt, Y.M.

1993-04-01

330

Spectroscopic studies of Synechococcus sp PCC 7002 phycobilisome core mutants  

SciTech Connect

The role of the L[sub cm] (I), [beta][sup 18] (II), and [alpha][sup AP-B] (III) chromoproteins in the phycobilisome (PBS) core was investigated using genetically engineered strains of Synechococcus missing different polypeptides. Intact cells, isolated PBS, and subcore preparations for each mutant were studied to determine the effect of that mutation on energy transfer within the PBS core and to the reaction centers. Three mutants lacked the II and/or III polypeptides, while the I chromophore was altered in others. A lower energy absorbing chromophore, A[sub max] = 695 nm, was substituted for the I chromophore. The deletion of the II and III subunits had no discernible effect on energy transfer from the PBS to PSII. In cells and isolated PBS, the altered I chromophore acts to quench the PBS complex and to redirect the energy which would be transferred to PSII. In the PBS and subcore preparations, deletion of the III subunit did not alter energy transfer within the core. The deletion of the II subunit from the PBS caused a small decrease in the excited state lifetimes of the final emitters indicating more disorder within the core. The I chromophore was found to absorb at 670nm and to emit at 683nm within the intact PBS. The II chromophore emits at 679nm while the III chromophore emits at 682nm. A strong interaction exists between the I chromophore and the II subunit. Upon deletion of the II subunit from the PBS core, the I chromophore emits at a higher energy. The II subunit could act to stabilize the I chromophore-binding pocket, or exciton coupling could be occurring between the two. The role of the III chromophore is still unclear at this time. The III chromophore does contribute to the RT emission of the isolated PBS, but it transfers energy to I at 77 K. One can conclude that the III subunit is adjacent to the trimer containing the I polypeptide.

Gindt, Y.M.

1993-04-01

331

Molecular orbital studies (hardness, chemical potential, electronegativity and electrophilicity), vibrational spectroscopic investigation and normal coordinate analysis of 5-{1-hydroxy-2-[(propan-2-yl)amino]ethyl}benzene-1,3-diol  

NASA Astrophysics Data System (ADS)

FT-IR and FT-Raman spectra of 5-{1-hydroxy-2-[(propan-2-yl) amino] ethyl} benzene-1,3-diol (abbrevi- 54 ated as HPAEBD) were recorded in the region 4000-450 cm-1 and 4000-100 cm-1 respectively. The structure of the molecule was optimized and the structural characteristics were determined by density functional theory (B3LYP) and HF method with 6-31 G(d,p) as basis set. The theoretical wave numbers were scaled and compared with experimental FT-IR and FT-Raman spectra. A detailed interpretation of the vibrational spectra of this compound has been made on the basis of the calculated Potential energy distribution (PED). Stability of the molecule arising from hyperconjugation and charge delocalization is confirmed by the natural bond orbital analysis (NBO). The results show that electron density (ED) in the ? antibonding orbitals and E (2) energies confirm the occurrence of intra molecular charge transfer (ICT) within the molecule. The molecule orbital contributions were studied by using the total (TDOS), sum of ? and ? electron (??DOS) density of States. Mulliken population analysis of atomic charges is also calculated. The calculated HOMO and LUMO energy gap shows that charge transfer occurs within the molecule. The electron density-based local reactivity descriptors such as Fukui functions were calculated to explain the chemical selectivity or reactivity site in this compound. On the basis of vibrational analyses, the thermodynamic properties of title compound at different temperatures have been calculated.

Muthu, S.; Renuga, S.

2014-01-01

332

Molecular orbital studies (hardness, chemical potential, electronegativity and electrophilicity), vibrational spectroscopic investigation and normal coordinate analysis of 5-{1-hydroxy-2-[(propan-2-yl)amino]ethyl}benzene-1,3-diol.  

PubMed

FT-IR and FT-Raman spectra of 5-{1-hydroxy-2-[(propan-2-yl) amino] ethyl} benzene-1,3-diol (abbrevi- 54 ated as HPAEBD) were recorded in the region 4000-450 cm(-1) and 4000-100 cm(-1) respectively. The structure of the molecule was optimized and the structural characteristics were determined by density functional theory (B3LYP) and HF method with 6-31 G(d,p) as basis set. The theoretical wave numbers were scaled and compared with experimental FT-IR and FT-Raman spectra. A detailed interpretation of the vibrational spectra of this compound has been made on the basis of the calculated Potential energy distribution (PED). Stability of the molecule arising from hyperconjugation and charge delocalization is confirmed by the natural bond orbital analysis (NBO). The results show that electron density (ED) in the ? antibonding orbitals and E (2) energies confirm the occurrence of intra molecular charge transfer (ICT) within the molecule. The molecule orbital contributions were studied by using the total (TDOS), sum of ? and ? electron (??DOS) density of States. Mulliken population analysis of atomic charges is also calculated. The calculated HOMO and LUMO energy gap shows that charge transfer occurs within the molecule. The electron density-based local reactivity descriptors such as Fukui functions were calculated to explain the chemical selectivity or reactivity site in this compound. On the basis of vibrational analyses, the thermodynamic properties of title compound at different temperatures have been calculated. PMID:24096064

Muthu, S; Renuga, S

2014-01-24

333

Synthesis, spectroscopic characterization of novel 16?-(3-acetyl phenyl amino)-3?-hydroxy pregn-5-ene-20-one, its molecular structure, NBO analysis, intramolecular interactions studied by DFT and AIM approach  

NASA Astrophysics Data System (ADS)

A novel compound 16?-(3-acetyl phenyl amino)-3?-hydroxy pregn-5-ene-20-one was synthesized by Michael addition reaction and characterized with the aid of 1H, 13C NMR, IR, UV and mass spectrometry. The molecular geometry of synthesized compound was calculated in the ground state by density functional theory (DFT/B3LYP) using 6-31G(d,p) basis set. 1H and 13C NMR chemical shifts were calculated using Gauge-Including Atomic Orbital (GIAO) approach and these values were correlated with the experimental observations. The electronic properties such as HOMO and LUMO energies were calculated using time dependent density functional theory (TD-DFT). Stability of the molecule as a result of hyperconjugative interactions and electron delocalization were analyzed using natural bond orbital (NBO) analysis. Intramolecular interactions were analyzed by AIM approach. Local reactivity descriptors were calculated to study the reactive site within the molecule.

Sethi, Arun; Shukla, Dolly; Singh, Ranvijay Pratap

2014-09-01

334

Spectroscopic studies on alpha particle-irradiated PADC (CR-39 detector)  

NASA Astrophysics Data System (ADS)

Spectroscopic studies on a Poly Allyl Diglycol Carbonate (PADC or CR-39) detector irradiated with 5 MeV ?-particles were carried out. The CR-39 samples were exposed to perpendicular incidence of ?-particles with different fluence ranging from 0.85 × 109 to 6.79 × 109 particles/cm2. The induced modifications in the CR-39 detectors were investigated using UV-Vis, FTIR, and photoluminescence (PL) spectroscopy. The results reveal that UV-Visible and FTIR spectroscopic techniques are insensitive to detect the induced modifications in the irradiated CR-39 detector within the selected range of fluence. Photoluminescence (PL) spectra, on the other hand, showed a reasonable difference between the detected spectra of the irradiated samples. The integrated intensity (N) under the PL emission band and peak’s heights (P) exhibits a linear correlation with the alpha particles fluence. The fitting linear formula and the relevant parameters for both relations (N and P vs. fluence) were determined. The comparison study between the three spectroscopic techniques indicated that PL spectroscopy provides a sensitive method for ?-particles dosimetric applications using a CR-39 detector.

El Ghazaly, M.; Hassan, H. E.

335

Computational studies of the electronic, conductivities, and spectroscopic properties of hydrolysed Ru(II) anticancer complexes.  

PubMed

The mechanism of activation of metal-based anticancer agents was reported to be through hydrolysis. In this study, computational method was used to gain insight to the correlation between the chemistry of the hydrolysis and the anticancer activities of selected Ru(II)-based complexes. Interestingly, we observed that the mechanism of activation by hydrolysis and their consequential anticancer activities is associated with favourable thermodynamic changes, higher hyperpolarizability (?), lower band-gap and higher first-order net current. The Fermi contact (FC) and spin dipole (SD) are found to be the two most significant Ramsey terms that determine the spin-spin couplings (J(HZ)) of most of the existing bonds in the complexes. Many of the computed properties give insights into the change in the chemistry of the complexes due to hydrolysis. Besides strong correlations of the computed properties to the anticancer activities of the complexes, using the quantum theory of atoms in a molecule (QTAIM) to analyse the spectroscopic properties shows a stronger correlation between the spectroscopic properties of Ru atom to the reported anticancer activities than the sum over of the spectroscopic properties of all atoms in the complexes. PMID:23867645

Adeniyi, Adebayo A; Ajibade, Peter A

2013-11-01

336

Studies on the binding behavior of prodigiosin with bovine hemoglobin by multi-spectroscopic techniques.  

PubMed

In this article, the interaction mechanism of prodigiosin (PG) with bovine hemoglobin (BHb) is studied in detail using various spectroscopic technologies. UV-vis absorption and fluorescence spectra demonstrate the interaction process. The Stern-Volmer plot and the time-resolved fluorescence study suggest the quenching mechanism of fluorescence of BHb by PG is a static quenching procedure, and the hydrophobic interactions play a major role in binding of PG to BHb. Furthermore, synchronous fluorescence studies, Fourier transform infrared (FTIR) and circular dichroism (CD) spectra reveal that the conformation of BHb is changed after conjugation with PG. PMID:22728237

Tang, Jing; Yang, Chao; Zhou, Lin; Ma, Fei; Liu, Shuchao; Wei, Shaohua; Zhou, Jiahong; Zhou, Yanhuai

2012-10-01

337

Studies on the binding behavior of prodigiosin with bovine hemoglobin by multi-spectroscopic techniques  

NASA Astrophysics Data System (ADS)

In this article, the interaction mechanism of prodigiosin (PG) with bovine hemoglobin (BHb) is studied in detail using various spectroscopic technologies. UV-vis absorption and fluorescence spectra demonstrate the interaction process. The Stern-Volmer plot and the time-resolved fluorescence study suggest the quenching mechanism of fluorescence of BHb by PG is a static quenching procedure, and the hydrophobic interactions play a major role in binding of PG to BHb. Furthermore, synchronous fluorescence studies, Fourier transform infrared (FTIR) and circular dichroism (CD) spectra reveal that the conformation of BHb is changed after conjugation with PG.

Tang, Jing; Yang, Chao; Zhou, Lin; Ma, Fei; Liu, Shuchao; Wei, Shaohua; Zhou, Jiahong; Zhou, Yanhuai

2012-10-01

338

Synthesis, spectroscopic characterization, DFT studies and biological assays of a novel gold(I) complex with 2-mercaptothiazoline  

Microsoft Academic Search

A new gold(I) complex with 2-mercaptothiazoline (MTZ) with the coordination formula [AuCN(C3H5NS2)] was synthesized and characterized by chemical and spectroscopic measurements, DFT studies and biological assays. Infrared (IR) and 1H, 13C and 15N nuclear magnetic resonance (NMR) spectroscopic measurements indicate coordination of the ligand to gold(I) through the nitrogen atom. Studies based on DFT confirmed nitrogen coordination to gold(I) as

Camilla Abbehausen; Juliana F. Castro; Marcelle B. M. Spera; Tassiele A. Heinrich; Claudio M. Costa-Neto; Wilton R. Lustri; André L. B. Formiga; Pedro P. Corbi

2011-01-01

339

[FT-IR spectroscopic analysis in monitoring of hydroxyl stretching vibrations in plant hydrogels].  

PubMed

In recent years, some bioactive hydrogels isolated from natural sources have attracted much attention in the field of biochemistry and pharmacology. This article attempts to review the current structural and conformational characterization of some importantly bioactive hydrogels isolated from following plant: Symphytum officinale, Thymus pulegioides, Trigonella foenum-graecum L., Tussilago farfara L., Hyssopus officinalis, Althaea officinalis L., Equisetum arvense L. Linum usitatissimum L. and Fucus vesiculosus L. Hydrogels are cross-linked three-dimensional polysaccharide macromolecular networks that contain a large fraction of water within their structure. FT-IR spectroscopic analysis showed a strong band at 3500-3100 cm(-1) attributed to hydroxyl (the intermolecular and the intramolecular hydrogen bonds) stretching vibrations changes. PMID:22332324

Pielesz, Anna; Binia?, Dorota; Wieczorek, Joanna

2011-01-01

340

Data processing method applying principal component analysis and spectral angle mapper for imaging spectroscopic sensors  

NASA Astrophysics Data System (ADS)

A data processing method for hyperspectral images is presented. Each image contains the whole diffuse reflectance spectra of the analyzed material for all the spatial positions along a specific line of vision. This data processing method is composed of two blocks: data compression and classification unit. Data compression is performed by means of Principal Component Analysis (PCA) and the spectral interpretation algorithm for classification is the Spectral Angle Mapper (SAM). This strategy of classification applying PCA and SAM has been successfully tested on the raw material on-line characterization in the tobacco industry. In this application case the desired raw material (tobacco leaves) should be discriminated from other unwanted spurious materials, such as plastic, cardboard, leather, candy paper, etc. Hyperspectral images are recorded by a spectroscopic sensor consisting of a monochromatic camera and a passive Prism- Grating-Prism device. Performance results are compared with a spectral interpretation algorithm based on Artificial Neural Networks (ANN).

García-Allende, P. B.; Conde, O. M.; Mirapeix, J.; Cubillas, A. M.; López-Higuera, J. M.

2007-07-01

341

Solvation and protonation of coumarin 102 in aqueous media: a fluorescence spectroscopic and theoretical study.  

PubMed

The ground- and excited-state protonation of Coumarin 102 (C102), a fluorescent probe applied frequently in heterogeneous systems with an aqueous phase, has been studied in aqueous solutions by spectroscopic experiments and theoretical calculations. For the dissociation constant of the protonated form in the ground state, pKa = 1.61 was obtained from the absorption spectra; for the excited-state dissociation constant, pKa* = 2.19 was obtained from the fluorescence spectra. These values were closely reproduced by theoretical calculations via a thermodynamic cycle (the value of pKa* also by calculations via the Förster cycle) using an implicit–explicit solvation model (polarized continuum model + addition of a solvent molecule). The theoretical calculations indicated that (i) in the ground state, C102 occurs primarily as a hydrogen-bonded water complex, with the oxo group as the binding site, (ii) this hydrogen bond becomes stronger upon excitation, and (iii) in the ground state, the amino nitrogen atom is the protonation site, and in the excited state, the carboxy oxygen atom is the protonation site. A comprehensive analysis of fluorescence decay data yielded the values kpr = 3.27 × 10(10) M(–1) s(–1) for the rate constant of the excited-state protonation and kdpr = 2.78 × 10(8) s(–1) for the rate constant of the reverse process (kpr and kdpr were treated as independent parameters). This, considering the relatively long fluorescence lifetimes of neutral C102 (6.02 ns) and its protonated form (3.06 ns) in aqueous media, means that a quasi-equilibrium state of excited-state proton transfer is reached in strongly acidic solutions. PMID:24945906

Hessz, Dóra; Hégely, Bence; Kállay, Mihály; Vidóczy, Tamás; Kubinyi, Miklós

2014-07-17

342

Spectroscopic investigation (FT-IR and FT-Raman), vibrational assignments, HOMO-LUMO analysis and molecular docking study of 2-(Adamantan-1-yl)-5-(4-nitrophenyl)-1,3,4-oxadiazole  

NASA Astrophysics Data System (ADS)

FT-IR and FT-Raman spectra of 2-(Adamantan-1-yl)-5-(4-nitrophenyl)-1,3,4-oxadiazole were recorded and analyzed. The vibrational wavenumbers were computed using DFT quantum chemical calculations. The data obtained from wavenumber calculations are used to assign vibrational bands obtained experimentally. The energy barriers of the internal rotations about the Csbnd C bonds connecting the oxadiazole to the adamantane and benzene rings are reported. The geometrical parameters (DFT) of the title compound are in agreement with the XRD results. The calculated HOMO and LUMO energies allow the calculations of atomic and molecular properties and they also showed that charge transfer occurs in the molecule. A detailed molecular picture of the title compound and its interactions were obtained from NBO analysis. As can be seen from the MEP map of the title compound, which regions having the negative potential are over the electro negative atoms, the region having the positive potential are over the phenyl and adamantine rings and the remaining species are surrounded by zero potential. The molecular docking studies reveal that the adamantyl derivative may exhibit C-South African HIV-proteas inhibitory activity.

Haress, Nadia G.; Al-Omary, Fatmah; El-Emam, Ali A.; Mary, Y. Sheena; Panicker, C. Yohannan; Al-Saadi, Abdulaziz A.; War, Javeed Ahmad; Van Alsenoy, Christian

2015-01-01

343

Detailed spectroscopic analysis of SN 1987A: The distance to the LMC using the SEAM method  

SciTech Connect

Supernova 1987A remains the most well-studied supernova to date. Observations produced excellent broad-band photometric and spectroscopic coverage over a wide wavelength range at all epochs. We model the observed spectra from Day 1 to Day 81 using a hydrodynamical model. We show that good agreement can be obtained at times up to about 60 days, if we allow for extended nickel mixing. Later than about 60 days the observed Balmer lines become stronger than our models can reproduce. We show that this is likely due to a more complicated distribution of gamma-rays than we allow for in our spherically symmetric calculations. We present synthetic light curves in UBVRIJHK and a synthetic bolometric light curve. Using this broad baseline of detailed spectroscopic models we find a distance modulus mu = 18.5 +/- 0.2 using the SEAM method of determining distances to supernovae. We find that the explosion time agrees with that of the neutrino burst and is constrained at 68 percent confidence to within +/- 0.9 days. We argue that the weak Balmer lines of our detailed model calculations casts doubt on the accuracy of the purely photometric EPM method. We also suggest that Type IIP supernovae will be most useful as distance indicators at early times due to a variety of effects.

Mitchell, Robert C.; Baron, E.; Branch, David; Hauschildt, Peter H.; Nugent, Peter E.; Lundqvist, Peter; Blinnikov, Sergei; Pun, Chun S.J.

2002-05-21

344

Error analysis and calibration of a spectroscopic Mueller matrix polarimeter using a short-pulse laser source  

Microsoft Academic Search

This paper deals with an error analysis together with the calibration of a spectroscopic Mueller polarimeter with dual rotating retarders; both of them take into consideration the elliptical birefringence characteristics of each rotating device. In doing so, the precision currently given for the Mueller matrix elements is drastically improved. Simulations enabled us, first, to determine the measurement error on each

B. Boulbry; B. LeJeune; B. Bousquet; F. Pellen; J. Cariou; J. Lotrian

2002-01-01

345

Analysis of Near-IR to Mid-IR Imaging and Spectroscopic Data of Mars, the Moon, and Selected Asteroids  

Microsoft Academic Search

The intent of this research, described in our JRI proposal, was twofold develop efficient data reduction and analysis techniques for large multispectral and hyperspectral planetary data sets; and (2) to perform analyses and interpretations of near-IR and mid-IR planetary imaging spectroscopic data sets using the techniques that we developed. Much progress was made on developing computational algorithms and identifying data

James F. Bell; John B. Adams; Yvonne J. Pendleton

1995-01-01

346

Spectroscopic study of sub-barrier quasi-elastic nuclear reactions  

SciTech Connect

The technique developed in this paper is particularly well suited to the detailed spectroscopic study of low energy quasi-elastic nuclear reactions and by overcoming the limitations of conventional procedure, the prospect of detailed studies of inclusive reaction mechanism may be realised. With only limited statistics we find evidence for strong multistep character in the transfer of a single nucleon from spherical vibrational target to spherical projectile nuclei. The suggestive measurements reported here may be made definitive through extended runs based on this technique and experiments planned for the future offer the real prospect of developing a quantified interpretation of the reaction process. 9 refs. 5 figs.

Pass, C.N.; Evans, P.M.; Smith, A.E.; Stuttge, L.; Betts, R.R.; Lilley, J.S.; Connell, K.A.; Simpson, J.; Smith, J.R.; James, A.N.

1988-01-01

347

Fourier transform Raman spectroscopic studies of a novel wood pulp bleaching system  

NASA Astrophysics Data System (ADS)

The use of near-infrared (NIR) Fourier transform (FT) Raman spectroscopy for the study of lignocellulosic materials is discussed. An application utilizing NIR FT-Raman spectroscopy to study a novel chlorine-free process for the bleaching of wood pulps is presented in detail. The new process, still under development, entails the oxidation of residual lignin in wood pulps by vanadium-substituted polyoxometalates, and reoxidation of the reduced polyoxometalates by chlorine-free oxidants such as air, dioxygen, peroxides or ozone. Results from FT-Raman measurements of polyoxometalate-treated pulps are compared with those from chemical, spectroscopic and optical techniques commonly used in the pulp and paper industry.

Weinstock, Ira A.; Atalla, Rajai H.; Agarwal, Umesh P.; Minor, James L.; Petty, Chris

1993-06-01

348

Temperature-dependent vibrational spectroscopic study and DFT calculations of the sorbic acid.  

PubMed

This work reports a temperature-dependent vibrational spectroscopic study of the sorbic acid (C6H8O2), as well as the mode assignment at ambient conditions, based on the density functional theory. Temperature-dependent vibrational properties have been performed in polycrystalline sorbic acid through both Raman and infrared spectroscopy in the 20-300 K and 80-300 K temperature ranges, respectively. These studies present the occurrence of some modifications in the Raman spectra that could be interpreted as a low temperature phase transition undergone by sorbic acid from the monoclinic phase to an unknown phase with conformational change of the molecules in the unit cell. PMID:25310262

Saraiva, G D; Nogueira, C E S; Freire, P T C; de Sousa, F F; da Silva, J H; Teixeira, A M R; Mendes Filho, J

2015-02-25

349

Spectroscopic study of pulsations in the atmosphere of roAp star 10 Aql  

E-print Network

We present the analysis of spectroscopic time-series observations of the roAp star 10 Aql. Observations were carried out in July 2006 with the UVES and SARG spectrographs simultaneously with the MOST mini-satellite photometry. All these data were analysed for radial velocity (RV) variations. About 150 lines out of the 1000 measured reveal clear pulsation signal. Frequency analysis of the spectroscopic data gives four frequencies. Three highest amplitude frequencies in spectroscopy coincide with the photometric ones. Phase-amplitude diagrams created for the lines of different elements/ions show that atmospheric pulsations may be represented by a superposition of the standing and running wave components, similar to other roAp stars. The highest RV amplitudes, 300-400 m/s, were measured for Ce II, Dy III, Tb III, and two unidentified lines at lambda 5471, 5556 A. We discovered ~0.4 period phase jump in the RV measurements across the Nd III line profiles. It indicates the presence of the pulsation node in stellar atmosphere. The phase jump occurs at nearly the same atmospheric layers for the two main frequencies. There is no rotational modulation in the average spectra for the 6 different nights we analysed.

M. Sachkov; O. Kochukhov; T. Ryabchikova; F. Leone; S. Bagnulo; W. W. Weiss

2007-12-09

350

FT-IR spectroscopic study of phase transformation of chloropinnoite in boric acid solution at 303 K  

NASA Astrophysics Data System (ADS)

The dissolution and transformation of chloropinnoite in boric acid solution at 303 K has been studied using FT-IR difference spectroscopic technique. After equilibrium was reached, liquid and solid phases were separated and FT-IR spectra of each phase were recorded, FT-IR spectroscopic analysis of solid phases indicated that the transformation products, with the increase of boron-concentration in solution, were 2MgO?·?3B 2O 3?·?15H 2O (inderite), 2MgO?·?3B 2O 3?·?15H 2O (kurnakovite), MgO?·?3B 2O 3?·?7.5H 2O, and MgO?·?3B 2O 3?·?7H 2O, respectively. The main polyborate anions and their interaction in each borate saturated aqueous solution have been proposed according to the FT-IR difference spectra of borate in liquid phase, and some assignments were tentatively given firstly. The relations between the existing forms of polyborate anions and the crystallizing solid phases have been gained.

Zhihong, Liu; Shiyang, Gao; Shuping, Xia

2003-01-01

351

Infrared spectroscopic analysis of the effects of simulated space radiation on a polyimide  

NASA Technical Reports Server (NTRS)

Infrared spectroscopic techniques have been used to study the effects of electron radiation on the polyimide PMDA-p,p-prime- ODA. The radiation exposures were made at various dose rates, for a total dose approximately equal to that for 30 years of exposure to electron radiation in geosynchronous earth orbit. At high dose rates the major effect was probably the formation of a polyisoimide or a charged quaternary amine, and at the low dose rates the effect was a reduction in the amount or aromatic ether linkage. In addition, the effects of dose rate for a small total dose were studied. Elevated temperatures occurred at high dose rates and were, in part, probably the cause of the radiation product. The data suggest that dose rates for accelerated simulations of the space environment should not exceed 100,000 rads/sec.

Ferl, J. E.; Long, E. R., Jr.

1981-01-01

352

SPECTROSCOPIC ANALYSIS OF AN EIT WAVE/DIMMING OBSERVED BY HINODE/EIS  

SciTech Connect

EUV Imaging Telescope (EIT) waves are a wavelike phenomenon propagating outward from the coronal mass ejection source region, with expanding dimmings following behind. We present a spectroscopic study of an EIT wave/dimming event observed by the Hinode/Extreme-ultraviolet Imaging Spectrometer. Although the identification of the wave front is somewhat affected by the pre-existing loop structures, the expanding dimming is well defined. We investigate the line intensity, width, and Doppler velocity for four EUV lines. In addition to the significant blueshift implying plasma outflows in the dimming region as revealed in previous studies, we find that the widths of all four spectral lines increase at the outer edge of the dimmings. We illustrate that this feature can be well explained by the field line stretching model, which claims that EIT waves are apparently moving brightenings that are generated by the successive stretching of the closed field lines.

Chen, F.; Ding, M. D.; Chen, P. F., E-mail: dmd@nju.edu.c [Department of Astronomy, Nanjing University, Nanjing 210093 (China)

2010-09-10

353

Chromatographic and spectroscopic analysis of the components present in the phenanthridinium trypanocidal agent isometamidium.  

PubMed

The chromatographic isolation and characterisation of the four compounds present in the quaternary phenanthridine veterinary trypanocidal agent, isometamidium chloride hydrochloride (ISM), is reported. The isolated compounds were unambiguously characterised using spectroscopic (NMR, UV, IR and MS) methods as 3-amino-8-[3-(3-carbamimidoyl-phenyl)-triazenyl]-5-ethyl-6-phenylethidium (1a) and related isomers, 8-amino-3-[3-(3-carbamimidoyl-phenyl)-triazenyl]-5-ethyl-6-phenylethidium, 3,-8-diamino-7-[3-(3-carbamimidoyl-phenyl)-triazenyl]-5-ethyl-6-phenylethidium and 3,-8-bis[3-(3-carbamimidoyl-phenyl)-triazenyl]-5-ethyl-6-phenylethidium. During the course of this study, it was realised that the nature of the solvent used in the NMR study was critical as in DMSO-d6 the quaternary group in the compounds was reduced to dihydro forms (e.g. 2a). PMID:25515013

Igoli, John O; Blackburn, Gavin; Gray, Alexander I; Sutcliffe, Oliver B; Watson, David G; Euerby, Melvin R; Skellern, Graham G

2015-02-01

354

Critical evaluation of spectroscopic indices for organic matter source tracing via end member mixing analysis based on two contrasting sources.  

PubMed

Despite the wide use of absorption and fluorescence spectroscopy for tracking the sources of dissolved organic matter (DOM), there are limited studies on evaluating their source discrimination capabilities at variable solution chemistry (pH, NaCl, Ca(2+), and DOM concentration). For this study, we compared the applicability of several well-known spectroscopic indices via end member mixing analysis based on two contrasting DOM sources (Suwannee River fulvic acid and an algal DOM). The absorption coefficients and the intensities of fluorescent components from parallel factor analysis (PARAFAC) showed linear relationships with increasing algal carbon fraction in the mixture of the two DOMs. In contrast, although they still behaved conservatively, spectral ratio indices such as spectral slopes, ratios of PARAFAC components, humification index, and fluorescence index changed in nonlinear patterns with the mixing ratios. The indices based on PARAFAC results exhibited strong discrimination capabilities, as indicated by high susceptibility to the changes in DOM sources relative to the analytical precision. While variable NaCl concentrations had limited effects, most fluorescence indices were considerably affected by other solution chemistry such as pH, Ca(2+), and DOM level. Our study demonstrated that the applicability of the source discrimination indices should be critically examined especially in the environments with notable changes in the solution chemistry. The solution chemistry effects could be minimized by adjusting samples to a constant condition prior to the measurements or otherwise the effects should be fully taken into account in interpreting the field observations. PMID:24784456

Yang, Liyang; Hur, Jin

2014-08-01

355

Spectroscopic Studies of Electronically Active Defects in Transition Metal Oxides for Advanced Si Devices  

SciTech Connect

Based on spectroscopic studies, and guided by ab initio theory, the electron and hole traps in HfO2 and other transition metal elemental oxides e.g., TiO2, are assigned to O-atom divacancies, clustered at internal grain boundaries. Engineering solutions for defect reduction are identified: (i) deposition of ultra-thin, < 2 nm HfO2 and phase separated Hf silicate dielectrics, in which grain boundary formation is suppressed by effectively eliminating inter-primitive unit cell {pi}-bonding interactions, and (ii) non-crystalline Zr/Hf Si oxynitrides without nanocrystalline grain boundaries.

Lucovsky, G.; Luning, J.

2009-06-04

356

Spectroscopic study of laser-induced tunneling ionization of nitrogen molecules  

NASA Astrophysics Data System (ADS)

Tunneling ionization is one of the fundamental processes for molecules in intense laser fields. Depending on the ionizing molecular orbitals, molecular ions are in ground or excited electronic states. Here, we report an experimental study of tunneling ionization of nitrogen molecules using spectroscopic methods. The molecular ions in the excited electronic state were detected through the fluorescence spectra. The molecular ions in the ground electronic state were detected through the laser-induced-fluorescence (LIF) spectra. The gas-pressure dependences of fluorescence and LIF intensities demonstrated the collision-induced population redistribution in these electronic states.

Wang, Peng; Xu, Shaohua; Li, Donghai; Yang, Hong; Jiang, Hongbing; Gong, Qihuang; Wu, Chengyin

2014-09-01

357

Spectroscopic study of hydrogen Balmer lines in a microwave-induced discharge  

SciTech Connect

We present the results of a spectroscopic study of hydrogen Balmer line shapes and intensities in a microwave-induced discharge generated in an Evenson resonant cavity at 2.45 GHz in pure hydrogen and hydrogen-argon and hydrogen-helium gas mixtures. The Balmer line shapes do not show signs of excessive Doppler broadening. The discharge parameters-Doppler temperature (980 K), electron excitation temperature (1460-1790 K), and electron density of about 8x10{sup 11} cm{sup -3}--point to a typical microwave-induced discharge.

Jovicevic, S.; Sakan, N.; Ivkovic, M. [Institute of Physics, P.O. Box 68, 11081 Belgrade (Serbia); Konjevic, N. [Institute of Physics, P.O. Box 68, 11081 Belgrade (Serbia); Faculty of Physics, University of Belgrade, P.O. Box 368, 11000 Belgrade (Serbia)

2009-01-01

358

Computer simulation and spectroscopic study of inclusion complexes of cyclodextrins with luminescent porphyrins  

NASA Astrophysics Data System (ADS)

Here we report a computational study of the structure, thermodynamic and spectroscopic properties of 1:1 and 2:1 inclusion complexes of luminescent porphyrins in ?-cyclodextrin. Semiempirical PM6 (Parametric Method 6) calculation allowed the optimization of the structure of the complexes, showing that the inclusion in the CD cavity changes significantly the porphyrin ring planarity for the 2:1 complexes. Thermodynamic calculations evidenced that the inclusion complex formation is slightly endothermic and that it is a non-spontaneous process in the absence of water molecules. Finally the calculated spectra were found to be in very good agreement to previously reported experimental ones.

Andrade, George R. S.; Rezende, Thiago dos S.; Barreto, Ledjane S.; Almeida, Luis E.; da Costa, Nivan B., Jr.; Gimenez, Iara de F.

2010-11-01

359

Raman spectroscopic studies of the phase transitions in hexane at high pressure.  

PubMed

Raman spectroscopic study of n-hexane was carried out in a cubic zirconia anvil cell up to approximately 2.0 GPa. Under high pressure, the C-H stretching region of the spectrum at 2850-3000 cm(-1) shows measurable changes in frequency, bandwidth, and intensity. These Raman bands shift towards higher frequencies with increasing pressure. At about 1.4 GPa, phase transition from liquid to solid was induced by compression, as was simultaneously observed with the built-in microscope. PMID:16390589

Huai, Wang; Haifei, Zheng; Qiang, Sun

2005-12-01

360

Dielectric properties of WS2-coated multiwalled carbon nanotubes studied by energy-loss spectroscopic profiling  

NASA Astrophysics Data System (ADS)

We investigate experimentally the electronic properties of the coating for multiwalled carbon nanotubes covered in tungsten disulfide (WS2) of various thicknesses. Coatings of thicknesses between 2 and 8 monolayers (ML) are analyzed using energy-loss spectroscopic profiling (ELSP), by studying the variations in the plasmon excitations across the coated nanotube, as a function of the coating thickness. We find a change in the ELSP for coatings above 5 ML thickness, which we interpret in terms of a change in its dielectric properties.

Stolojan, Vlad; Silva, S. R. P.; Goringe, Michael J.; Whitby, R. L. D.; Hsu, Wang K.; Walton, D. R. M.; Kroto, Harold W.

2005-02-01

361

Spectroscopic study of the light-harvesting protein C-phycocyanin associated with colorless linker peptides  

SciTech Connect

The phycobilisome (PBS) light-harvesting antenna is composed of chromophore-containing biliproteins and 'colorless' linker peptides and is structurally designed to support unidirectional transfer of excitation energy from the periphery of the PBS to its core. The linker peptides have a unique role in this transfer process by modulating the spectral properties of the associated biliprotein. There is only one three-dimensional structure of a biliprotein/linker complex available to date (APC/LC7.8) and the mechanism of interaction between these two proteins remains unknown. This study brings together a detailed spectroscopic characterization of C-Phycocyanin (PC)-linker complexes (isolated from Synechococcus sp. PCC 7002) with proteomic analysis of the linker amino acid sequences to produce a model for biliprotein/linker interaction. The amino acid sequences of the rod linkers [LR8.9, LR32.3 and LRC28.5] were examined to identify evolutionarily conserved regions important to either the structure or function of this protein family. Although there is not one common homologous site among all the linkers, there are strong trends across each separate subset (LC, LR and LRC) and the N-terminal segments of both LR32.3 and LRC28.5 display multiple regions of similarity with other linkers. Predictions of the secondary structure of LR32.3 and LRC28.5, and comparison to the crystal structure of LC7.8, further narrowed the candidates for interaction sites with the PC chromophores. Measurements of the absorption, fluorescence, CD and excitation anisotropy of PC trimer, PC/LR32.3, and PC/LRC28.5, document the spectroscopic effect of each linker peptide on the PC chromophores at a series of temperatures (298 to 77 K). Because LR32.3 and LRC28.5 modulate the PC trimer spectral properties in distinct manners, it suggests different chromophore-interaction mechanisms for each linker. The low temperature absorbance spectrum of the PC trimer is consistent with an excitonic coupling interaction between neighboring a84 and b84 chromophores. Association with LR32.3 does not greatly alter this band shape but the absorbance of the PC/LRC28.5 complex is dramatically different. This indicates that LRC28.5 is disrupting the a84 - b84 relation established in the PC trimer. From these, and other polarized spectroscopy measurements, we conclude that both LR32.3 and LRC28.5 affect the spectral properties of the terminally emitting PC trimer chromophore (b84), and that LRC28.5 is additionally perturbing the relationship between the a84 and b84 chromophores to either disrupt or enhance their coupling interaction. The linker can perturb the PC chromophores through either specific aromatic residues or a concentration of electrostatically charged residues. Structurally, the linker disrupts the C3 symmetry of the associated biliprotein and this asymmetric interaction can serve to guide the transfer of excitation energy in one direction.

Pizarro, Shelly A.

2000-05-12

362

Raman micro-spectroscopic analysis of cultured HCT116 colon cancer cells in the presence of roscovitine  

NASA Astrophysics Data System (ADS)

Raman micro-spectroscopic analysis of cultured HCT116 colon cancer cells in the presence of roscovitine, [seliciclib, 2-(1-ethyl-2-hydroxy-ethylamino)-6-benzylamino-9-isopropylpurine], a promising drug candidate in cancer therapy, has been performed for the first time. The aim of this study was to investigate modulations in colon cancer cells induced by roscovitine. Raman spectra of the cultured HCT116 colon cancer cells treated with roscovitine at different concentrations (0, 5, 10, 25 and 50 ?M) were recorded in the range 400-1850 cm -1. It was shown that the second derivative profile of the experimental spectrum gives valuable information about the wavenumbers and band widths of the vibrational modes of cell components, and it eliminates the appearance of false peaks arising from incorrect baseline corrections. In samples containing roscovitine, significant spectral changes were observed in the intensities of characteristic protein and DNA bands, which indicate roscovitine-induced apoptosis. Roscovitine-induced apoptosis was also assessed by flow cytometry analysis, and analysis of propidium iodide staining. We observed some modifications in amide I and III bands, which arise from alterations in the secondary structure of cell proteins caused by the presence of roscovitine.

Akyuz, S.; Ozel, A. E.; Balci, K.; Akyuz, T.; Coker, A.; Arisan, E. D.; Palavan-Unsal, N.; Ozalpan, A.

2011-05-01

363

Preparation and spectroscopic studies on charge-transfer complexes of 2,2'-bipyridine with picric and chloranilic acids  

NASA Astrophysics Data System (ADS)

Charge-transfer (CT) complexes formed on the reaction of 2,2'-bipyridine with some acceptors such as picric acid (HPA) and chloranilic acid (H 2CA) have been studied in CHCl 3 and MeOH at room temperature. Based on elemental analysis and IR spectra of the solid CT complexes along with the photometric titration curves for the reactions, the data obtained indicate the formation of 1:1 charge-transfer complexes [(bpyH)(PA)] and [(bpyH 2)(CA)], respectively. The infrared and 1H NMR spectroscopic data indicate a charge-transfer interaction associated with a proton migration from the acceptor to the donor followed by intramolecular hydrogen bonding. The formation constants ( KC) for the complexes were shown to be dependent on the structure of the electron acceptors used.

Teleb, Said M.; Gaballa, Akmal S.

2005-11-01

364

Preparation and spectroscopic studies on charge-transfer complexes of 2,2'-bipyridine with picric and chloranilic acids.  

PubMed

Charge-transfer (CT) complexes formed on the reaction of 2,2'-bipyridine with some acceptors such as picric acid (HPA) and chloranilic acid (H(2)CA) have been studied in CHCl(3) and MeOH at room temperature. Based on elemental analysis and IR spectra of the solid CT complexes along with the photometric titration curves for the reactions, the data obtained indicate the formation of 1:1 charge-transfer complexes [(bpyH)(PA)] and [(bpyH(2))(CA)], respectively. The infrared and (1)H NMR spectroscopic data indicate a charge-transfer interaction associated with a proton migration from the acceptor to the donor followed by intramolecular hydrogen bonding. The formation constants (K(C)) for the complexes were shown to be dependent on the structure of the electron acceptors used. PMID:16257705

Teleb, Said M; Gaballa, Akmal S

2005-11-01

365

Spectroscopic and physicochemical studies on nickel(II) complexes of isatin-3,2'-quinolyl-hydrazones and their adducts  

NASA Astrophysics Data System (ADS)

Nickel(II) complexes of isatin-3,2'-quinolyl-hydrazones of the type [Ni(L)X] (where X = Cl -, Br -, NO 3-, CH 3COO - and ClO 4-] and their adducts Ni(L)X·2Y [where Y = pyridine or dioxane and X = Cl -, Br -, NO 3- and ClO 4-] have been synthesized under controlled experimental conditions and characterized by using the modern spectroscopic and physicochemical techniques viz. mass, 1H NMR, IR, electronic, elemental analysis, magnetic moment susceptibility measurements and molar conductance, etc. On the basis of spectral studies a four coordinated tetrahedral geometry is assigned for Ni(L)X type complexes whereas the adducts (Ni(L)X·2Y) were found to have a six coordinated distorted octahedral geometry.

Gupta, Lokesh Kumar; Bansal, Usha; Chandra, Sulekh

2007-04-01

366

Spectroscopic and crystal field studies of (Ce,Gd)Sc3 (BO3)4:Cr3+ crystals  

NASA Astrophysics Data System (ADS)

Complex spectroscopic studies of (Ce,Gd)Sc3(BO3)4:Cr3+ (CSB:Cr3+) crystals (crystal growth, absorption and luminescence spectroscopy, crystal field calculations, analysis of the radiative and non-radiative decays) are presented. The main results of the paper include calculations of crystal field parameters and energy level scheme for Cr3+ at distorted octahedral Sc3+ sites, evaluation of the Huang Rhys factor, effective phonon frequency, zero-phonon line energy, and parameters of radiative and non-radiative decays. Comparison with experimental results and other literature data is discussed. A very unusual value of the frequency factor (related to the non-radiative processes) is explained as being due to heterodesmic nature of chemical bonds in the CSB crystal. Cr3+-doped CSB crystals (with Cr3+ concentration 5.1×1019 cm-3 or 1%) are suggested as promising candidates for potential applications as active media for solid state lasers.

Brik, M. G.; Lebedev, V. A.; Stroganova, E. V.

2007-09-01

367

The June 6 2012 transit of Venus: Imaging and spectroscopic analysis of the upper atmosphere emission  

NASA Astrophysics Data System (ADS)

In the context of transiting exoplanets, the last June 6, 2012 Venus transit was a unique opportunity to address important questions regarding its atmosphere. The transit of Venus is indeed a particular case of an Earth-like planet transit, and the inference one can make about the upper layers of its atmosphere can be applied to other exoplanets. To this aim, we designed a small spectrograph that we placed at the focus of the New Vacuum Solar Telescope of Yunnan Observatory in China (45 m focus and 1 m of aperture), coupled to a 4K×2K 14 bit CCD detector, to measure low-resolution optical spectra of the refracted, scattered and transmitted solar radiation in the upper layers of the planet. It covered the 385-780 nm range when Venus was over the disc, and 540-680 nm (including the O_2 terrestrial bands) during the 18 minutes-long egress. The H? and He I D3 lines were recorded repeatedly. The atmospheric Lomonossov arc of Venus was simultaneously imaged using H? and TiO filters, allowing us to check the slit position on the images of Venus and to locate the spectroscopic features on its disc. The spectra show the signature of the Northern Pole horn part; a second part was evidenced on the spectra taken near but outside the limb. We studied the O_2, H_2O and H? line profiles searching for signatures arising from Venus and we compared the observed spectra with synthetic models. The spectroscopic dataset can now be used by a large community for discussing the properties of the upper atmosphere of Venus and the future detection of Venus-like exoplanets. Finally, the study is completed using a unique very high resolution deconvolved image of the arc and Venus silhouetted at the limb of the Sun, from the SOT of the Hinode space mission.

Bazin, C.; Zhi, X.; Valls-Gabaud, D.; Koutchmy, S.; Rocher, P.; Zin, Z. Y.; Fu, Y.; Yang, L.; Liu, G. Q.; Liu, Z.; Ji, K.; Goodarzi, H.

2014-12-01

368

Spectroscopic studies on the interaction between novel polyvinylthiol-functionalized silver nanoparticles with lysozyme  

NASA Astrophysics Data System (ADS)

Silver nanoparticles were functionalized with polyvinylthiol (Ag-PVT) and their effect on the conformation of hen-egg white lysozyme was seen by means of spectroscopic techniques, viz., UV visible, fluorescence (intrinsic and synchronous), resonance Rayleigh scattering and circular dichroism. UV absorption spectra of lysozyme show a hyperchromic shift on the addition of Ag-PVT nanoparticles indicating the complex formation between the two. The interaction between lysozyme and Ag-PVT nanoparticles was takes place via static quenching with 1:1 binding ratio as revealed by the analysis of fluorescence measurements. Circular dichroism spectroscopic data show a decrease in ?-helical content of lysozyme on interaction with Ag-PVT nanoparticles which was due to the partial unfolding of the protein. Synchronous fluorescence spectroscopy disclosed that the microenvironments of both tryptophan and tyrosine residues were perturbed in the presence of Ag-PVT nanoparticles and perturbation in the tryptophan environment was more prominent. Rayleigh scattering (RRS) intensity increases on increasing the Ag-PVT nanoparticles concentration till it reaches to the saturation. The RRS intensity increases four times as compared to the native protein indicating the possibility of protein aggregation at higher concentrations of nanoparticles.

Ali, Mohd. Sajid; Al-Lohedan, Hamad A.; Rafiquee, M. Z. A.; Atta, Ayman M.; Ezzat, Abdurrahman O.

2015-01-01

369

Electric and spectroscopic analysis of a pure nitrogen mono-filamentary dielectric barrier discharge (MF-DBD) at 760 Torr  

NASA Astrophysics Data System (ADS)

Mono-filamentary dielectric barrier discharge (MF-DBD), occurring within 1 mm gap of atmospheric pressure pure nitrogen and operating with a sinusoidal electric supply at about 8 kHz, is studied in this paper. A thorough electrical analysis allows experimental determination of the ignition and extinction voltages, respectively (15 750 ± 50) V and (2097 ± 7) V, the injected energy (158 ± 2) J and charge (17.22 ± 0.22) nC in a single filament. The mean axial reduced electric field is equal to (644 ± 2) Td at ignition. An empirical technique is proposed to evaluate these discharge parameters by avoiding bulky calculations. Optical emission spectroscopic measurements of the vacuum ultraviolet (VUV), ultraviolet (UV), visible and near infrared (IR) emissions are presented and discussed. Two atomic nitrogen lines attributed to the decay of the N[2s2p23s 2P] triplet towards N[2s22p3 2D°] level are observed at 150 and 175 nm, together with the Lyman-Birge-Hopfield system (N_{2}[a\\,{}^1\\Pi_g ]\\to N_2 [X\\,{}^1\\Sigma_g^+ ]) in the VUV range. The second positive system (N2[C 3?u] ? N2[B 3?g]) dominates the UV and visible-blue spectra. The (0-0) transition of the first negative system (N_2^+ [B\\,{}^2\\Sigma_u^+ ]\\to N_2^+ [X\\,{}^2\\Sigma_g^+ ]) peaking at 391.4 nm, the first positive system (N_{2}[B\\,{}^3\\Pi_g ]\\to N_2 [A\\,{}^3\\Sigma_u^+ ]) and the Herman IR transitions (N_{2}[C''\\,{}^5\\Pi_u ]\\to N_2 [A'\\,{}^5\\Sigma_g^+ ]) are also present. Both our VUV and near IR spectra are consistent with recently reported results in hollow cathode and cylindrical DBDs. The electrical and spectroscopic experimental results reported here are useful for ongoing and forthcoming modelling of filamentary nitrogen dielectric barrier discharges.

Sewraj, N.; Merbahi, N.; Gardou, J. P.; Rodriguez Akerreta, P.; Marchal, F.

2011-04-01

370

The Distance to the Massive Galactic Cluster Westerlund 2 from a Spectroscopic and HST Photometric Study  

NASA Astrophysics Data System (ADS)

We present a spectroscopic and photometric determination of the distance to the young Galactic open cluster Westerlund 2 using WFPC2 imaging from the Hubble Space Telescope (HST) and ground-based optical spectroscopy. HST imaging in the F336W, F439W, F555W, and F814W filters resolved many sources previously undetected in ground-based observations and yielded photometry for 1136 stars. We identified 15 new O-type stars, along with two probable binary systems, including MSP 188 (O3 + O5.5). We fit reddened spectral energy distributions based on the Padova isochrones to the photometric data to determine individual reddening parameters RV and AV for O-type stars in Wd2. We find average values langRV rang = 3.77 ± 0.09 and langAV rang = 6.51 ± 0.38 mag, which result in a smaller distance than most other spectroscopic and photometric studies. After a statistical distance correction accounting for close unresolved binaries (factor of 1.08), our spectroscopic and photometric data on 29 O-type stars yield that Westerlund 2 has a distance langdrang = 4.16 ± 0.07 (random) +0.26 (systematic) kpc. The cluster's age remains poorly constrained, with an upper limit of 3 Myr. Finally, we report evidence of a faint mid-IR polycyclic aromatic hydrocarbon ring surrounding the well-known binary candidate MSP 18, which appears to lie at the center of a secondary stellar grouping within Westerlund 2. Based on observations obtained at the Southern Astrophysical Research (SOAR) telescope, which is a joint project of the Ministério da Ciência, Tecnologia, e Inovação (MCTI) da República Federativa do Brasil, the U.S. National Optical Astronomy Observatory (NOAO), the University of North Carolina at Chapel Hill (UNC), and Michigan State University (MSU).

Vargas Álvarez, Carlos A.; Kobulnicky, Henry A.; Bradley, David R.; Kannappan, Sheila J.; Norris, Mark A.; Cool, Richard J.; Miller, Brendan P.

2013-05-01

371

Theoretical studies of spectroscopic problems of importance for atmospheric radiation measurements  

NASA Technical Reports Server (NTRS)

Many of the instruments used to deduce the physical parameters of the Earth's atmosphere necessary for climate studies or for pollution monitoring (for instance, temperature versus pressure or number densities of trace molecules) rely on the existence of accurate spectroscopic data and an understanding of the physical processes responsible for the absorption or emission of radiation. During the summer, research was either continued or begun on three distinct problems: (1) an improved theoretical framework for the calculation of the far-wing absorption of allowed spectral lines; (2) a refinement of the calculation of the collision-induced fundamental spectrum of N2; and (3) an investigation of possible line-mixing effects in the fundamental spectrum of CH4. Progress in these three areas is summarized below. During the past few years, we have developed a theoretical framework for the calculation of the absorption of radiation by the far wings of spectral lines. Such absorption due to water vapor plays a crucial role in the greenhouse effect as well as limiting the retrieval of temperature profiles from satellite data. Several improvements in the theory have been made and the results are being prepared for publication. Last year we published results for the theoretical calculation of the absorption of radiation due to the dipoles induced during binary collisions of N2 molecules using independently measured molecular parameters; the results were in reasonable agreement with experimental data. However, recent measurements have revealed new fine structure that has been attributed to line-mixing effects. We do not think that this is correct, rather that the structure results from short-range anisotropic dipoles. We are in the process of including this refinement in our theoretical calculation in order to compare with the new experimental data. Subtle changes in the spectra of CH4 measured by researchers at Langley have also been attributed to line-mixing effects. By analyzing the same spectral lines we have attempted to verify or rule out possible line-mixing mechanisms. Due to the complexity and richness of the spectrum of this highly symmetric molecule, as well as the small magnitude of the effects, a detailed first-principle calculation of the mixing is a difficult problem. Before such a program is undertaken it is important to glean as much information as possible concerning the possible mechanisms by a systematic analysis of the existing data.

Tipping, Richard H.

1994-01-01

372

Spectroscopic study of emission coal mineral plasma produced by laser ablation  

NASA Astrophysics Data System (ADS)

Spectroscopic analysis of plasma produced by laser ablation of coal samples using 1064 nm radiation pulses from a Q-switched Nd:YAG on different target under air ambient, was performed. The emission of molecular band systems such as C2 Swan System (d3?g?a3?u), the First Negative System N2 (Band head at 501,53 nm) and emission lines of the C I, C II, were investigated using the optical emission spectroscopy technique. The C2 molecular spectra (Swan band) were analyzed to determine vibrational temperature (0,62 eV); the density and electron temperature of the plasma have been evaluated using Stark broadening and the intensity of the nitrogen emission lines N II, the found values of 1,2 eV and 2,2 x1018 cm-3 respectively.

Vera, L. P.; Pérez, J. A.; Riascos, H.

2014-05-01

373

Spectroscopic study and structure of ( E)-2-[(2-chlorobenzylimino)methyl]methoxyphenol  

NASA Astrophysics Data System (ADS)

( E)-2-[(2-Chlorobenzylimino)methyl]methoxyphenol has been synthesized from the reaction of 2-hydroxy-3-methoxy-1-benzaldehyde( o-vanillin) with 2-chlorobenzylamine. The title compound has been characterized by using elemental analysis, FT-IR, 1H NMR, 13C NMR and UV-vis spectroscopic techniques. The crystal structure of the title compound has also been examined cyrstallographically. It crystallizes in the orthorhombic space group Pbca with unit cell parameters: a = 7.208(1) Å, b = 13.726(2) Å, c = 27.858(4) Å, V = 2756.0(1) Å 3, Dc = 1.18 g cm -3 and Z = 8. The crystal structure was solved by direct methods and refined by full-matrix least squares to a find R = 0.046 for 2773 observed reflections.

Ünver, Hüseyin; Y?ld?z, Mustafa; Özay, Hava; Durlu, Tahsin Nuri

2009-12-01

374

Spectroscopic studies and crystal structure of (E)-N Prime -(2-hydroxy-3-methoxybenzylidene)isonicotinohydrazide  

SciTech Connect

The structure of compound has also been examined cyrstallographically. It crystallizes in the monoclinic space group P2{sub 1}/c with a = 7.673(1), b = 16.251(2), c = 10.874(1) A, {beta} = 110.42(1) Degree-Sign , V = 1270.7(3) A{sup 3}, D{sub x} = 1.418 g cm{sup -3}, R{sub 1} = 0.0349 and wR{sub 2} = 0.0935 [I > 2{sigma}(I)], respectively. The title compound has been synthesized from the reaction of isonicotinohydrazide with 2-hydroxy-3-methoxybenzaldehyde. It has been characterized by using elemental analysis, MS, IR, {sup 1}H NMR, {sup 13}C NMR and UV-Visible spectroscopic techniques.

Ozay, H., E-mail: havaozay@hotmail.com; Yildiz, M. [Canakkaale Onsekiz Mart University, Department of Chemistry, Faculty of Science and Arts (Turkey)] [Canakkaale Onsekiz Mart University, Department of Chemistry, Faculty of Science and Arts (Turkey); Unver, H. [Ankara University, Department of Physics, Faculty of Science (Turkey)] [Ankara University, Department of Physics, Faculty of Science (Turkey); Kiraz, A. [Near East University, Ataturk Faculty of Education (Turkey)] [Near East University, Ataturk Faculty of Education (Turkey)

2013-01-15

375

3.4 Spectroscopic Sensors Spectroscopy is the scientific study of the absorption, emission, or scattering of  

E-print Network

be influenced and modified by other phenomena, spectroscopy provides the potential for enhanced chemical analysis and sensing. The list of spectroscopic techniques and sub- techniques is large and continually spectroscopy · Auger electron spectroscopy · Cavity-ringdown laser absorption spectroscopy · Electron

376

X-ray spectroscopic study of the largest X-ray selected spectroscopic AGN sample in the XMM-XXL north  

NASA Astrophysics Data System (ADS)

The XMM-XXL survey is a large public XMM survey which covers two ˜25 deg^2 sky regions with rich multi-wavelength coverage. In the northern field, we have extracted about ˜8000 unique point-like sources, identified their optical counterparts in SDSS imaging, and obtained spectroscopic redshift for ˜2400 AGN (with high completeness down to r-band optical magnitude of r˜22) thanks to a dedicated ancillary program of the SDSS-III/BOSS survey. This is to date the largest contiguous X-ray selected AGN sample with spectroscopic redshift information. Here we present the overall X-ray spectral properties of these ˜2400 reliable AGN. We fitted each X-ray spectrum with a simple power law model, modified by Galactic and intrinsic absorption. By dividing the sample into different redshift and luminosity bins, it possible to study the average X-ray spectrum properties of AGN in different cosmic epoch. We can also study the correlations between the X-ray spectrum and the optical spectrum parameters, and how those correlations change with redshift and the other physical parameters of the source (e.g. BH mass, accretion disc luminosity, broad emission line shapes etc.). Using the X-ray spectrum stacking method, we also study the properties of the iron K line in different redshift and luminosity bins.

Liu, Z.; Merloni, A.; Georgakakis, A.; Menzel, M.; Buchner, J.; Nandra, K.

2014-07-01

377

Spectroscopic, crystallographic and theoretical studies of lasalocid complex with ammonia and benzylamine  

NASA Astrophysics Data System (ADS)

A natural antibiotic - Lasalocid is able to form stable complexes with ammonia and organic amines. New complexes of lasalocid with benzylamine and ammonia were obtained in the crystal forms and studied using X-ray, FT-IR, 1H NMR, 13C NMR and DFT methods. These studies have shown that in both complexes the proton is transferred from the carboxylic group to the amine group with the formation of a pseudo-cyclic structure of lasalocid anion complexing the protonated amine or NH4+ cation. The spectroscopic and DFT studies demonstrated that the structure of the complex formed between Lasalocid and benzylamine in the solid is also conserved in the solution and gas phase. In contrast, the structure of the complex formed between lasalocid and ammonium cation found in the solid state undergoes dissociation in chloroform solution accompanied with a change in the coordination form of the NH4+ cation.

Huczy?ski, Adam; Janczak, Jan; Rutkowski, Jacek; Brzezinski, Bogumil

378

Spectroscopic, crystallographic and theoretical studies of lasalocid complex with ammonia and benzylamine.  

PubMed

A natural antibiotic--Lasalocid is able to form stable complexes with ammonia and organic amines. New complexes of lasalocid with benzylamine and ammonia were obtained in the crystal forms and studied using X-ray, FT-IR, (1)H NMR, (13)C NMR and DFT methods. These studies have shown that in both complexes the proton is transferred from the carboxylic group to the amine group with the formation of a pseudo-cyclic structure of lasalocid anion complexing the protonated amine or NH4(+) cation. The spectroscopic and DFT studies demonstrated that the structure of the complex formed between Lasalocid and benzylamine in the solid is also conserved in the solution and gas phase. In contrast, the structure of the complex formed between lasalocid and ammonium cation found in the solid state undergoes dissociation in chloroform solution accompanied with a change in the coordination form of the NH4(+) cation. PMID:24562161

Huczy?ski, Adam; Janczak, Jan; Rutkowski, Jacek; Brzezinski, Bogumil

2014-05-01

379

Studying the dwarf galaxies in nearby groups of galaxies: Spectroscopic and photometric data  

NASA Astrophysics Data System (ADS)

Galaxy evolution by interaction-driven transformation is probably highly efficient in groups of galaxies. Dwarf galaxies with their shallow potential are expected to reflect the interaction most prominently in their observable structure. The major aim of this series of papers is to establish a data base which allows to study the impact of group interaction onto the morphology and star-forming properties of dwarf galaxies. Firstly, we present our selection rules for target groups and the morphological selection method of target dwarf member candidates. Secondly, the spectroscopic follow-up observations with the HET are presented. Thirdly, we applied own reduction methods based on adaptive filtering to derive surface photometry of the candidates. The spectroscopic follow-up indicate a dwarf identification success rate of roughly 55 %, and a group member success rate of about 33 %. A total of 17 new low surface-brightness members is presented. For all candidates, total magnitudes, colours, and light distribution parameters are derived and discussed in the context of scaling relations. We point out short comings of the SDSS standard pipeline for surface photometry for these dim objects. We conclude that our selection strategy is rather efficient to obtain a sample of dim, low surface brightness members of groups of galaxies within the Virgo super-cluster. The photometric scaling relation in these X-ray dim, rather isolated groups does not significantly differ from those of the galaxies within the local volume.

Hopp, U.; Vennik, J.

2014-11-01

380

Lanthanide and transition metal complexes of bioactive coumarins: molecular modeling and spectroscopic studies.  

PubMed

The present paper summarizes theoretical and spectroscopic investigations on a series of active coumarins and their lanthanide and transition metal complexes with application in medicine and pharmacy. Molecular modeling as well as IR, Raman, NMR and electronic spectral simulations at different levels of theory were performed to obtain important molecular descriptors: total energy, formation energy, binding energy, stability, conformations, structural parameters, electron density distribution, molecular electrostatic potential, Fukui functions, atomic charges, and reactive indexes. The computations are performed both in gas phase and in solution with consideration of the solvent effect on the molecular structural and energetic parameters. The investigations have shown that the advanced computational methods are reliable for prediction of the metal-coumarin binding mode, electron density distribution, thermodynamic properties as well as the strength and nature of the metal-coumarin interaction (not experimentally accessible) and correctly interpret the experimental spectroscopic data. Known results from biological tests for cytotoxic, antimicrobial, anti-fungal, spasmolytic and anti-HIV activities on the studied metal complexes are reported and discussed. PMID:24680836

Georgieva, I; Mihaylov, Tz; Trendafilova, N

2014-06-01

381

A NEAR-INFRARED SPECTROSCOPIC STUDY OF YOUNG FIELD ULTRACOOL DWARFS  

SciTech Connect

We present a near-infrared (0.9-2.4 {mu}m) spectroscopic study of 73 field ultracool dwarfs having spectroscopic and/or kinematic evidence of youth ( Almost-Equal-To 10-300 Myr). Our sample is composed of 48 low-resolution (R Almost-Equal-To 100) spectra and 41 moderate-resolution spectra (R {approx}> 750-2000). First, we establish a method for spectral typing M5-L7 dwarfs at near-IR wavelengths that is independent of gravity. We find that both visual and index-based classification in the near-IR provides consistent spectral types with optical spectral types, though with a small systematic offset in the case of visual classification at J and K band. Second, we examine features in the spectra of {approx}10 Myr ultracool dwarfs to define a set of gravity-sensitive indices based on FeH, VO, K I, Na I, and H-band continuum shape. We then create an index-based method for classifying the gravities of M6-L5 dwarfs that provides consistent results with gravity classifications from optical spectroscopy. Our index-based classification can distinguish between young and dusty objects. Guided by the resulting classifications, we propose a set of low-gravity spectral standards for the near-IR. Finally, we estimate the ages corresponding to our gravity classifications.

Allers, K. N. [Department of Physics and Astronomy, Bucknell University, Lewisburg, PA 17837 (United States); Liu, Michael C., E-mail: k.allers@bucknell.edu [Institute for Astronomy, University of Hawaii, 2680 Woodlawn Drive, Honolulu, HI 96822 (United States)

2013-08-01

382

Configuration interaction study of the electronic states and spectroscopic properties of selenium monoxide  

NASA Astrophysics Data System (ADS)

The electronic spectrum of the selenium monoxide (SeO) molecule has been studied theoretically by using ab initio based multireference singles and doubles configuration interaction (MRDCI) methodology, which includes relativistic effective core potentials (RECP) and suitable Gaussian basis sets of the atoms. Potential energy curves of several electronic states correlating with the lowest and second dissociation limit are constructed. Spectroscopic parameters, namely Te, re, and ?e of 10 bound ?-S states of the molecule within 4.71 eV are estimated and compared with the available data. In addition, binding energies of the ground and some excited states are computed. The changes in the potential energy curves and spectroscopic properties after the inclusion of the spin-orbit coupling are discussed and also compared with the available data. Transition probabilities of some dipole-allowed and spin forbidden transitions are estimated and radiative lifetimes of some excited states are reported. Dipole moments of some low-lying ?-S states as a function of bond distance have also been computed.

Chattopadhyaya, Surya; Nath, Abhijit; Das, Kalyan Kumar

2012-04-01

383

Spectroscopic Observations and Analysis of the Unusual Type Ia SN1999ac  

SciTech Connect

The authors present optical spectra of the peculiar Type Ia supernova (SN Ia) 1999ac. The data extend from -15 to +42 days with respect to B-band maximum and reveal an event that is unusual in several respects. prior to B-band maximum, the spectra resemble those of SN 1999aa, a slowly declining event, but possess stronger Si II and Ca II signatures (more characteristic of a spectroscopically normal SN). Spectra after B-band maximum appear more normal. The expansion velocities inferred from the Iron lines appear to be lower than average; whereas, the expansion velocity inferred from Calcium H and K are higher than average. The expansion velocities inferred from the Iron lines appear to be lower than average; whereas, the expansion velocity inferred from Calcium H and K are higher than average. The expansion velocities inferred from Si II are among the slowest ever observed, though SN 1999ac is not particularly dim. The analysis of the parameters v{sub 10}(Si II), R(Si II), v, and {Delta}m{sub 15} further underlines the unique characteristics of SN 1999ac. They find convincing evidence of C II {lambda}6580 in the day -15 spectrum with ejection velocity v > 16,000 km s{sup -1}, but this signature disappears by day -9. This rapid evolution at early times highlights the importance of extremely early-time spectroscopy.

Garavini, G.; Aldering, G.; Amadon, A.; Amanullah, R.; Astier,P.; Balland, C.; Blanc, G.; Conley, A.; Dahlen, T.; Deustua, S.E.; Ellis,R.; Fabbro, S.; Fadeyev, V.; Fan, X.; Folatelli, G.; Frye, B.; Gates,E.L.; Gibbons, R.; Goldhaber, G.; Goldman, B.; Goobar, A.; Groom, D.E.; Haissinski, J.; Hardin, D.; Hook, I.; Howell, D.A.; Kent, S.; Kim, A.G.; Knop, R.A.; Kowalski, M.; Kuznetsova, N.; Lee, B.C.; Lidman, C.; Mendez,J.; Miller, G.J.; Moniez, M.; Mouchet, M.; Mourao, A.; Newberg, H.; Nobili, S.; Nugent, P.E.; Pain, R.; Perdereau, O.; Perlmutter, S.; Quimby, R.; Regnault, N.; Rich, J.; Richards, G.T.; Ruiz-Lapuente, P.; Schaefer, B.E.; Schahmaneche, K.; Smith, E.; Spadafora, A.L.; Stanishev,V.; Thomas, R.C.; Walton, N.A.; Wang, L.; Wood-Vasey, W.M.

2005-07-12

384

Spectral analysis of tissues from patients with cancer using a portable spectroscopic diagnostic ratiometer unit  

NASA Astrophysics Data System (ADS)

Spectral profiles of tissues from patients with breast carcinoma, malignant carcinoid and non-small cell lung carcinoma were acquired using native fluorescence spectroscopy. A novel spectroscopic ratiometer device (S3-LED) with selective excitation wavelengths at 280 nm and 335 nm was used to produce the emission spectra of the key biomolecules, tryptophan and NADH, in the tissue samples. In each of the samples, analysis of emission intensity peaks from biomolecules showed increased 340 nm/440 nm and 340 nm/460 nm ratios in the malignant samples compared to their paired normal samples. This most likely represented increased tryptophan to NADH ratios in the malignant tissue samples compared to their paired normal samples. Among the non-small cell lung carcinoma and breast carcinomas, it appeared that tumors of very large size or poor differentiation had an even greater increase in the 340 nm/440 nm and 340 nm/460 nm ratios. In the samples of malignant carcinoid, which is known to be a highly metabolically active tumor, a marked increase in these ratios was also seen.

Sordillo, Laura A.; Pu, Yang; Sordillo, Peter P.; Budansky, Yury; Alfano, R. R.

2014-05-01

385

Spectroscopic Observations and Analysis of the Unusual Type Ia SN 1999ac  

NASA Astrophysics Data System (ADS)

We present optical spectra of the peculiar Type Ia supernova (SN Ia) 1999ac. The data extend from -15 to +42 days with respect to B-band maximum and reveal an event that is unusual in several respects. Prior to B-band maximum, the spectra resemble those of SN 1999aa, a slowly declining event, but possess stronger Si II and Ca II signatures (more characteristic of a spectroscopically normal SN). Spectra after the B-band maximum appear more normal. The expansion velocities inferred from the iron lines appear to be lower than average, whereas the expansion velocity inferred from calcium H and K are higher than average. The expansion velocities inferred from Si II are among the slowest ever observed, although SN 1999ac is not particularly dim. The analysis of the parameters v10(Si II), R(Si II), v?, and ?m15 further underlines the unique characteristics of SN 1999ac. We find convincing evidence of C II ?6580 in the day -15 spectrum with ejection velocity v>16,000 km s-1, but this signature disappears by day -9. This rapid evolution at early times highlights the importance of extremely early-time spectroscopy.

Garavini, G.; Aldering, G.; Amadon, A.; Amanullah, R.; Astier, P.; Balland, C.; Blanc, G.; Conley, A.; Dahlén, T.; Deustua, S. E.; Ellis, R.; Fabbro, S.; Fadeyev, V.; Fan, X.; Folatelli, G.; Frye, B.; Gates, E. L.; Gibbons, R.; Goldhaber, G.; Goldman, B.; Goobar, A.; Groom, D. E.; Haissinski, J.; Hardin, D.; Hook, I.; Howell, D. A.; Kent, S.; Kim, A. G.; Knop, R. A.; Kowalski, M.; Kuznetsova, N.; Lee, B. C.; Lidman, C.; Mendez, J.; Miller, G. J.; Moniez, M.; Mouchet, M.; Mourão, A.; Newberg, H.; Nobili, S.; Nugent, P. E.; Pain, R.; Perdereau, O.; Perlmutter, S.; Quimby, R.; Regnault, N.; Rich, J.; Richards, G. T.; Ruiz-Lapuente, P.; Schaefer, B. E.; Schahmaneche, K.; Smith, E.; Spadafora, A. L.; Stanishev, V.; Thomas, R. C.; Walton, N. A.; Wang, L.; Wood-Vasey, W. M.; Supernova Cosmology Project

2005-11-01

386

Spectroscopic and PM5 semiempirical studies of new hydrazone of gossypol with 3,6-dioxaheptylhydrazine  

NASA Astrophysics Data System (ADS)

A new hydrazone of gossypol with 3,6-dioxaheptylhydrazine (GHDO) has been synthesised and its structure has been studied by FT-IR, 1H NMR, 13C NMR as well as PM5 semiempirical methods. All the studies have provided clear evidence of the existence of GHDO in the solution in the N-imine- N-imine tautomeric form. The structure and the spectroscopic behaviour of this tautomer are discussed in details. It is shown the structure of GHDO is strongly stabilised by different types of intramolecular hydrogen bonds. In two of them the oxygen atoms of the oxaalkyl chains are also engaged. The strongest intramolecular hydrogen bond is formed between the O 7H proton and N 16 atom from the hydrazone group.

Bejcar, Grzegorz; Przybylski, Piotr; Fusiara, Joanna; Brzezinski, Bogumil; Bartl, Franz

2005-11-01

387

Infrared Spectroscopic Studies with the Stratospheric Observatory for Infrared Astronomy (sofia)  

NASA Astrophysics Data System (ADS)

The joint U.S. and German Stratospheric Observatory for Infrared Astronomy (SOFIA) will be a premier facility for studying the physics and chemistry of the interstellar medium and the stellar evolution process for many decades. SOFIA's first-generation instrument complement includes broadband imagers, moderate resolution spectrographs capable of resolving broad features due to dust and large molecules, and high resolution spectrometers suitable for kinematic studies of molecular and atomic gas lines at km/s resolution. SOFIA spectroscopic science applications will be discussed, with special emphasis on investigations related to infrared spectroscopy of astrophysical gas, grains, and ices. First light images and early science results related to these topics will be presented.

Gehrz, R. D.; Becklin, E. E.

2011-06-01

388

Behind the reactivity of lactones: a computational and spectroscopic study of phenol·?-butyrolactone.  

PubMed

In this work, the intermolecular interaction between phenol and ?-butyrolactone (GBL) has been studied by a combination of spectroscopic and computational techniques. The electronic and vibrational transitions of phenol · GBL were measured in a supersonic jet expansion by resonant two-photon ionization (R2PI) and ion dip IR (IDIR) spectroscopy. The results obtained were compared with calculations carried out with both M06-2X and MP2 molecular orbital methods in order to characterize the intermolecular interactions. The singly detected conformer is stabilized by a relatively strong hydrogen bond in which phenol acts as a proton donor to the carbonyl group of GBL. The phenol · GBL2 cluster has also been studied, finding up to three populated conformers. Nevertheless, in the three species, the main interaction between the phenolic hydroxyl group and the GBL's carbonyl group remains similar to that of phenol · GBL. Furthermore, the C ? O · · · H interaction is reinforced. PMID:24678986

León, Iker; González, Jorge; Millán, Judith; Castaño, Fernando; Fernández, José A

2014-04-10

389

Spectroscopic study of antileishmanial drug incubated in the promastigotes of Leishmania mexicana  

NASA Astrophysics Data System (ADS)

In this work we present spectroscopic study of Boldine (aporphine alkaloid) that possesses important biological activities, in particular, in interaction with the promastigotes of Leishmania mexicana. The results show the applicability of autofluorescence of this drug to determinate the possible mechanism of its biological action. The blue shift and hyperchromic effect in the emission spectrum of the drug in interaction with the parasite cells indicate an energy transference process between them. The morphological change of cell shape of the promastigotes treated with the drug is observed using confocal microscopy. This morphological cell-shape transformation evidences an important interaction between the drug studied and some protein of the parasite cell. Here we describe for the first time the fluorescence properties of the Boldine in the promastigotes of L. mexicana.

Hung, J.; Castillo, J.; Jiménez, G.; Hasegawa, M.; Rodriguez, M.

2003-11-01

390

Structural and thermal stability analysis of Escherichia coli and Alicyclobacillus acidocaldarius thioredoxin revealed a molten globule-like state in thermal denaturation pathway of the proteins: an infrared spectroscopic study.  

PubMed Central

The structure of thioredoxin from Alicyclobacillus acidocaldarius (previously named Bacillus acidocaldarius ) (BacTrx) and from Escherichia coli ( E. coli Trx) was studied by Fourier-transform IR spectroscopy. Two mutants of BacTrx [Lys(18)-->Gly (K18G) and Arg(82)-->Glu (R82E)] were also analysed. The data revealed similar secondary structures in all proteins, but BacTrx and its mutants showed a more compact structure than E. coli Trx. In BacTrx and its mutants, the compactness was p(2)H-dependent. All proteins revealed the existence of a molten globule-like state. At p(2)H 5.8, the temperature at which this state was detected was higher in BacTrx and decreased in the different proteins in the following order: BacTrx>R82E>K18G> E. coli Trx. At neutral or basic p(2)H, the molten globule-like state was detected at the same temperature in both BacTrx and R82E, whereas it was found at the same temperature in all p(2)Hs tested for E. coli Trx. The thermal stability of the proteins was in the following order at all p(2)Hs tested: BacTrx>R82E>K18G> E. coli Trx, and was lower for each protein at p(2)H 8.4 than at neutral or acidic p(2)Hs. The formation of protein aggregates, brought about by thermal denaturation, were observed for BacTrx and K18G at all p(2)Hs tested, whereas they were present in R82E and E. coli Trx samples only at p(2)H 5.8. The results indicated that a single mutation might affect the structural properties of a protein, including its propensity to aggregate at high temperatures. The data also indicated a possible application of Fourier-transform IR spectroscopy for assessing molten globule-like states in small proteins. PMID:12733987

Pedone, Emilia; Bartolucci, Simonetta; Rossi, Mosè; Pierfederici, Francesco Maria; Scirè, Andrea; Cacciamani, Tiziana; Tanfani, Fabio

2003-01-01

391

Utilization of Solar Dynamics Observatory space weather digital image data for comparative analysis with application to Baryon Oscillation Spectroscopic Survey  

NASA Astrophysics Data System (ADS)

Digital solar image data is available to users with access to standard, mass-market software. Many scientific projects utilize the Flexible Image Transport System (FITS) format, which requires specialized software typically used in astrophysical research. Data in the FITS format includes photometric and spatial calibration information, which may not be useful to researchers working with self-calibrated, comparative approaches. This project examines the advantages of using mass-market software with readily downloadable image data from the Solar Dynamics Observatory for comparative analysis over with the use of specialized software capable of reading data in the FITS format. Comparative analyses of brightness statistics that describe the solar disk in the study of magnetic energy using algorithms included in mass-market software have been shown to give results similar to analyses using FITS data. The entanglement of magnetic energy associated with solar eruptions, as well as the development of such eruptions, has been characterized successfully using mass-market software. The proposed algorithm would help to establish a publicly accessible, computing network that could assist in exploratory studies of all FITS data. The advances in computer, cell phone and tablet technology could incorporate such an approach readily for the enhancement of high school and first-year college space weather education on a global scale. Application to ground based data such as that contained in the Baryon Oscillation Spectroscopic Survey is discussed.

Shekoyan, V.; Dehipawala, S.; Liu, Ernest; Tulsee, Vivek; Armendariz, R.; Tremberger, G.; Holden, T.; Marchese, P.; Cheung, T.

2012-10-01

392

Spectroscopic analysis of soil metal contamination around a derelict mine site in the Blue Mountains, Australia  

NASA Astrophysics Data System (ADS)

Abandoned mine sites pose the potential threat of the heavy metal pollution spread through streams and via runoff leading to contamination of soil and water in their surrounding areas. Regular monitoring of these areas is critical to minimise impacts on water resources, flora and fauna. Conventional ground based monitoring is expensive and sometimes impractical; spectroscopic methods have been emerged as a reliable alternative for this purpose. In this study, the capabilities of the spectroscopy method were examined for modelling soil contamination from around the abandoned silver-zinc mine located at Yerranderie, NSW Australia. The diagnostic characteristics of the original reflectance data were compared with models derived from first and second derivatives of the reflectance data. The results indicate that the models derived from the first derivative of the reflectance data estimate heavy metals significantly more accurately than model derived from the original reflectance. It was also found in this study that there is no need to use second derivative for modelling heavy metal soil contamination. Finally, the results indicate that estimates were of greater accuracy for arsenic and lead compared to other heavy metals, while the estimation for silver was found to be the most erroneous.

Shamsoddini, A.; Raval, S.; Taplin, R.

2014-09-01

393

Analysis of interaction between tamoxifen and ctDNA in vitro by multi-spectroscopic methods  

NASA Astrophysics Data System (ADS)

Multi-spectroscopic methods including resonance light scattering (RLS), ultraviolet spectra (UV), fluorescence spectra, 1H NMR spectroscopy, coupled with thermo-denaturation experiments were firstly used to study the interaction of antitumor drug tamoxifen (TMX) with calf thymus (ctDNA) in acetate buffer solutions (pH 4.55). The interaction of TMX with ctDNA could cause a significant enhancement of RLS intensity, the hyperchromic effect, red shift of absorption spectra and the fluorescence quenching of TMX, indicating that there is an inserting interaction between TMX and ctDNA. This inference was confirmed by 1H NMR spectroscopy. The chemical shift of the benzene proton changes significantly which indicates that TMX could insert into the base pairs of ctDNA. These studies are valuable for a better understanding the mode of TMX-ctDNA interaction further, which are important and useful for designing of new ctDNA targeted drug. And the antitumor drug TMX inserted directly into ctDNA in vitro, which can provide a lot of useful information to explore the development of new and highly effective anti-cancer drugs.

Cai, Changqun; Chen, Xiaoming; Ge, Fei

2010-07-01

394

Folding of the cocaine aptamer studied by EPR and fluorescence spectroscopies using the bifunctional spectroscopic probe C  

Microsoft Academic Search

The cocaine aptamer is a DNA molecule that binds cocaine at the junction of three helices. The bifunc- tional spectroscopic probe Cwas incorporated independently into three different positions of the aptamer and changes in structure and dynamics upon addition of the cocaine ligand were studied. Nucleoside Ccontains a rigid nitroxide spin label and can be studied directly by electron paramag-

Pavol Cekan; Elvar Orn Jonsson; S. Th. Sigurdsson

2009-01-01

395

ESCA studies of lunar surface chemistry. [Electron Spectroscopic Chemical Analysis  

NASA Technical Reports Server (NTRS)

We have used ESCA to compare the composition of the natural exterior surface in lunar fines samples with that of the interior surface exposed by crushing. Even though the exterior surfaces have been exposed to air a significant amount of Fe in them is reduced. In addition, Ca, Al, and Mg are strongly depleted in exterior surfaces relative to Si, Ti, and Fe. Preferential sputtering by the solar wind is a possible explanation for these changes.

Housley, R. M.; Grant, R. W.

1975-01-01

396

Cyclocreatine, an anticancer and neuroprotective agent. Spectroscopic, structural and theoretical study  

NASA Astrophysics Data System (ADS)

The structural, spectroscopic and theoretical study of cyclocreatine (1-carboxymethyl-2-iminoimidazolidine, CyCre) has been performed prompted by the biological relevance of the molecule and its potential role as a ligand in biometalic compounds. The crystal structure of CyCre has been determined by X-ray diffraction methods. The compound crystallizes as a zwitterion in the monoclinic system, space group P2 1/ c. The crystal is further stabilized by a network of N-H⋯O bonds. Infrared and Raman spectra of the solid, electronic spectra of aqueous solutions at different pH values and 1H and 13C NMR spectra have been recorded and analyzed. Band assignments were accomplished with the help of theoretical calculations. Optimized molecular geometries, harmonic vibrational frequencies and molecular electrostatic potentials were calculated using methods based on the density functional theory.

Pis-Diez, Reinaldo; Parajón-Costa, Beatriz S.; Franca, Carlos A.; Piro, Oscar E.; Castellano, Eduardo E.; González-Baró, Ana C.

2010-06-01

397

Spectroscopic and theoretical study of the o-vanillin hydrazone of the mycobactericidal drug isoniazid  

NASA Astrophysics Data System (ADS)

A complete and detailed study of the hydrazone obtained from condensation of antituberculous isoniazid (hydrazide of the isonicotinic acid, INH) and o-vanillin (2-hydroxy-3-methoxybenzaldehyde, o-HVa) is performed. It includes structural and spectroscopic analyses, comparing experimental and theoretical results. The compound was obtained as a chloride of the pyridinic salt (INHOVA +Cl -) but it will be referred as INHOVA for the sake of simplicity. The conformational space was searched and optimized geometries were determined both in gas phase and including solvent effects. Vibrational (IR and Raman), electronic and NMR spectra were registered and assigned with the help of computational methods based on the Density Functional Theory. Isoniazid hydrazones are good candidates for therapeutic agents against tuberculosis with conserved efficiency and lower toxicity and resistance than parent INH.

González-Baró, Ana C.; Pis-Diez, Reinaldo; Parajón-Costa, Beatriz S.; Rey, Nicolás A.

2012-01-01

398

Spectroscopic-ellipsometric study of native oxide removal by liquid phase HF process  

PubMed Central

Ex situ spectroscopic ellipsometry (SE) measurements have been employed to investigate the effect of liquid-phase hydrofluoric acid (HF) cleaning on Si<100> surfaces for microelectromechanical systems application. The hydrogen terminated (H-terminated) Si surface was realized as an equivalent dielectric layer, and SE measurements are performed. The SE analyses indicate that after a 20-s 100:5 HF dip with rinse, the Si (100) surface was passivated by the hydrogen termination and remained chemically stable. Roughness of the HF-etched bare Si (100) surface was observed and analyzed by the ex-situ SE. Evidence for desorption of the H-terminated Si surface layer is studied using Fourier transform infrared spectroscopy and ellipsometry, and discussed. This piece of work explains the usage of an ex situ, non-destructive technique capable of showing state of passivation, the H-termination of Si<100> surfaces. PMID:24619506

Kurhekar, Anil Sudhakar; Apte, Prakash R

2014-01-01

399

Vibrational spectroscopic studies of triethoxy(4-(trifluoromethyl)-phenyl) silane and its sol-gel coating  

NASA Astrophysics Data System (ADS)

We have prepared a silica sol-gel using triethoxy (4-(trifluoromethyl)-phenyl) silane (TETFMPS) as a precursor in ethanol solution under acidic condition. The prepared sol-gel was applied to the surface treatment of aluminum for corrosion prevention. Infrared and Raman spectra of the silane coupling agent, sol-gel and sol-gel films on metal have been collected. Infrared spectroscopy has been used to study the thermal effect on the chemical composition of xerogel. Results suggested that TETFMPS molecule has a Cs point group symmetry with the plane of reflection orthogonal to the phenyl ring and the organic part of the sol-gel film remains essentially unchanged at or below 450 °C but decomposes at or above 550 °C. After the decomposition of the organic branch, the remaining film is composed of silica. Vibrational assignments were suggested by using the collected spectroscopic data in different states along with the group vibrational frequencies and other related references.

Li, Ying-Sing

2012-10-01

400

Spectroscopic studies on the interaction of fluorescein and safranine T in PC liposomes  

NASA Astrophysics Data System (ADS)

In this study, the fluorescence quenching of fluorescein by safranine T in liposome media had been investigated systematically by fluorescence spectroscopy, UV-vis absorption spectroscopy and fluorescence decay lifetime measurements. The spectroscopic data were analyzed using a Stern-Volmer equation to determine the quenching process. The experimental results showed that the intrinsic fluorescence of fluorescein was strongly quenched by safranine T, and that the quenching mechanism was considered as static quenching by forming a ground-complex. The Stern-Volmer quenching constant Ksv, and the bimolecular quenching constant Kq were estimated. The distances between the donor (fluorescein) and the acceptor (safranine T) were calculated according to the Förster non-radiation energy transfer theory. In addition, the partition coefficient of the safranine T (Kp) in the L-egg lecithin phosphatidylcholine liposomes was also calculated by utilizing the fluorescence quenching.

Bozkurt, Ebru; Bayraktutan, Tu?ba; Acar, Murat; Toprak, Mahmut

2013-01-01

401

Spectroscopic studies of CdSe/ZnSe core/shell nanoparticles  

NASA Astrophysics Data System (ADS)

Electronic and chemical passivation of CdSe nanocrystals has been achieved by growth of a thin ZnSe layer in aqueous solution. Small aliquots (0.1 ml) of shell precursors have been alternatively added to the CdSe cores, and the growth of ZnSe shell is characterized by absorption, photo luminescence and photo luminescence excitation spectroscopic measurements. X-ray scattering has been applied to know the crystallinity of the nanostructures. The CdSe shows wurtzite crystal structure with traces of zinc blende, but zinc blende structure dominates after ZnSe growth. Photoluminescence excitation spectrum of the samples at room temperature has been exploited to study the electronic transitions of nanocrystalline CdSe prior to growth of ZnSe shell and after.

Kaur, Gurvir; Tripathi, S. K.

2013-06-01

402

Spectroscopic and structural studies of L-arginine doped Potassium Dihydrogen Phosphate crystals  

NASA Astrophysics Data System (ADS)

We report in this study the spectroscopic and structural characterization of standard and L-arginine doped potassium dihydrogen phosphate crystals synthesized by a solution growth technique. The infrared absorption and Raman results demonstrate chemical functionalization between the amino (NH3^+) groups of the organic material and the phosphate units of the inorganic crystals. This affirmation, which also implies the achievement of successful doping, is supported by the existence of extra vibrational lines in the IR and Raman spectra of L-arginine doped potassium dihydrogen phosphate crystals; these vibrational lines exhibit shifting towards lower frequencies as compared with the characteristic bands of L-arginine. Incorporation of the amino acid into the structure of the inorganic material is revealed by X-ray diffraction results also, where the shifting of diffraction lines and the appearance of a new one are observed.

Govani, Jayesh; Botez, Cristian; Durrer, William; Manciu, Felicia

2009-03-01

403

Raman spectroscopic study of Ni/Al 2O 3 catalyst  

NASA Astrophysics Data System (ADS)

In this article a preliminary Raman spectroscopic study of Ni/Al 2O 3 catalyst of the type used for the steam reformation of methane is reported. With several prepared samples of this catalyst and using FT-Raman and conventional dispersive Raman technique, it is shown how Raman spectroscopy can be used to monitor the exact conditions during the preparation of the catalyst. Raman data shows that despite a strong fluorescence background, some useful information can be obtained. According to these data, when the calcination temperature is raised above 1000°C, the gamma alumina ( ?-Al 2O 3) is converted to alpha alumina ( ?-Al 2O 3) as it is expected. It further shows that Ni is not present as NiO: it is probably embedded in the crystal structure of ?-Al 2O 3 as NiAl 2O 4 (the spinel structure) or constituted as a solid solution with Al 2O 3.

Aminzadeh, A.; Sarikhani-fard, H.

1999-07-01

404

Investigation of the Interaction of Naringin Palmitate with Bovine Serum Albumin: Spectroscopic Analysis and Molecular Docking  

PubMed Central

Background Bovine serum albumin (BSA) contains high affinity binding sites for several endogenous and exogenous compounds and has been used to replace human serum albumin (HSA), as these two compounds share a similar structure. Naringin palmitate is a modified product of naringin that is produced by an acylation reaction with palmitic acid, which is considered to be an effective substance for enhancing naringin lipophilicity. In this study, the interaction of naringin palmitate with BSA was characterised by spectroscopic and molecular docking techniques. Methodology/Principal Findings The goal of this study was to investigate the interactions between naringin palmitate and BSA under physiological conditions, and differences in naringin and naringin palmitate affinities for BSA were further compared and analysed. The formation of naringin palmitate-BSA was revealed by fluorescence quenching, and the Stern-Volmer quenching constant (KSV) was found to decrease with increasing temperature, suggesting that a static quenching mechanism was involved. The changes in enthalpy (?H) and entropy (?S) for the interaction were detected at ?4.11±0.18 kJ·mol?1 and ?76.59±0.32 J·mol?1·K?1, respectively, which indicated that the naringin palmitate-BSA interaction occurred mainly through van der Waals forces and hydrogen bond formation. The negative free energy change (?G) values of naringin palmitate at different temperatures suggested a spontaneous interaction. Circular dichroism studies revealed that the ?-helical content of BSA decreased after interacting with naringin palmitate. Displacement studies suggested that naringin palmitate was partially bound to site I (subdomain IIA) of the BSA, which was also substantiated by the molecular docking studies. Conclusions/Significance In conclusion, naringin palmitate was transported by BSA and was easily removed afterwards. As a consequence, an extension of naringin applications for use in food, cosmetic and medicinal preparations may be clinically and practically significant, especially in the design of new naringin palmitate-inspired drugs. PMID:23527100

Zhang, Xia; Li, Lin; Xu, Zhenbo; Liang, Zhili; Su, Jianyu; Huang, Jianrong; Li, Bing

2013-01-01

405

VUV Spectroscopic Study of the D^1?State of Molecular Deuterium  

E-print Network

The D^1\\Pi_u - X^1\\Sigma_g^+ absorption system of molecular deuterium has been re-investigated using the VUV Fourier -Transform (FT) spectrometer at the DESIRS beamline of the synchrotron SOLEIL and photon-induced fluorescence spectrometry (PIFS) using the 10 m normal incidence monochromator at the synchrotron BESSY II. Using the FT spectrometer absorption spectra in the range 72 - 82 nm were recorded in quasi static gas at 100 K and in a free flowing jet at a spectroscopic resolution of 0.50 and 0.20 cm^{-1} respectively . The narrow Q-branch transitions, probing states of \\Pi^- symmetry, were observed up to vibrational level v = 22. The states of \\Pi^+ symmetry, known to be broadened due to predissociation and giving rise to asymmetric Beutler-Fano resonances, were studied up to v = 18. The 10 m normal incidence beamline setup at BESSY II was used to simultaneously record absorption, dissociation, ionization and fluorescence decay channels from which information on the line intensities, predissociated widths, and Fano q-parameters were extracted. R-branch transitions were observed up to v = 23 for J = 1-3 as well as several transitions for J = 4 and 5 up to v = 22 and 18 respectively. The Q-branch transitions are found to weakly predissociate and were observed from v = 8 to the final vibrational level of the state v = 23. The spectroscopic study is supported by two theoretical frameworks. Results on the \\Pi^- symmetry states are compared to ab initio multi-channel-quantum defect theory (MQDT) calculations, demonstrating that these calculations are accurate to within 0.5 cm^-1.

G. D. Dickenson; T. I. Ivanov; W. Ubachs; M. Roudjane; N. de Oliveira; D. Joyeux; L. Nahon; W. -Ü L. Tchang-Brillet; M. Glass-Maujean; H. Schmoranzer; A. Knie; S. Kübler; A. Ehresmann

2013-01-03

406

Insights into the structural stability of nuclear matrix ribonucleoprotein, LMG160: thermodynamic and spectroscopic analysis.  

PubMed

Low-mobility group nonhistone chromatin protein, LMG160, is a nuclear matrix ribonucleoprotein particle (RNP) which has a RNA molecule with approximately 300 bases. In this study, structural stability of the intact LMG160 (I-LMG160) was investigated at different ionic strength and in the absence of its RNA moiety (T-LMG160) employing spectroscopic and thermodynamic techniques. The UV absorption spectra showed hypochromicity and red shift under increasing ionic strength for both forms of LMG160 but in different extents. The fluorescence emission intensity was decreased as ionic strength was increased and the Stern-Volmer quenching constant (Ksv) for T-LMG160 was 3.7 times less than for I-LMG160. In the absence of sodium chloride, I-LMG160 exhibited a very stable structure against the temperature change compared to T-LMG160. The thermodynamic parameters showed that the positive values of ?Hm and ?Sm increased by increasing ionic strength in both forms of LMG160. Removal of the RNA moiety altered secondary structure: as T-LMG160 showed more helical content than I-LMG160. From the results, it is concluded that I-LMG160 is more sensitive to alteration of environment and the RNA has an important role in this RNP conformation. Also, interaction of both I- and T-LMG160 with sodium chloride is entropy driven and is usually accompanied by surface hydrophobicity. PMID:24404771

Abdossamadi, Sayeh; Rabbani-Chadegani, Azra; Shahhoseini, Maryam

2014-01-01

407

Rationally selected basis proteins: A new approach to selecting proteins for spectroscopic secondary structure analysis  

PubMed Central

Protein basis sets have been extensively used as reference data for the determination of protein structure with optical methods such as circular dichroism and infrared spectroscopies. We have taken a new approach to basis protein selection by utilizing three crystal structure classification databases: CATH, SCOP, and PDB_SELECT. Through the use of the information available in these and other online resources, we identified 115 commercially available proteins as potential basis set candidates. By carefully screening the quality of the crystal structures and commercial protein preparations, we obtained a final set of 50 rationally selected proteins (RaSP50) that has been optimized for use in spectroscopic protein structure determination studies. These proteins span the full range of known protein folds as well as ?-helix and ?-sheet contents, and they represent a more comprehensive variety of fold types than any previous reference set. This report includes a detailed presentation of the reasoning behind the rational protein selection process, a description of the properties of the RaSP50 set, and a discussion of the types of structural and spectral variations that are represented in the set. PMID:12931000

Oberg, Keith A.; Ruysschaert, Jean-Marie; Goormaghtigh, Erik

2003-01-01

408

Ab initio/DFT electronic structure calculations, spectroscopic studies of 5-bromo-2-pyridinecarbonitrile - A comparative study  

NASA Astrophysics Data System (ADS)

Fourier transform infrared (FTIR) and FT-Raman spectra have been recorded and extensive spectroscopic investigations have been carried out on 5-bromo-2-pyridinecarbonitrile (5B2PC). The optimized geometries, wavenumber and intensity of the vibrational bands of (5B2PC) have been calculated using density functional level of theory (DFT/B3LYP) employing 6-311G(d,p) basis set. On the basis of the comparison between calculated and experimental results, assignments of the fundamental vibrational modes are examined. The molecular stability and bond strength were investigated by applying the natural bond orbital (NBO) analysis. The electronic properties like HOMO-LUMO analysis of (5B2PC) have been reported.

Kandasamy, M.; Velraj, G.

2012-08-01

409

Comparative two- and three-dimensional analysis of nanoparticle localization in different cell types by Raman spectroscopic imaging  

NASA Astrophysics Data System (ADS)

The increasing production and application of engineered nanomaterials requires a detailed understanding of the potential toxicity of nanoparticles and their uptake in living cells and tissue. For that purpose, a highly sensitive and selective method for detecting single nonlabeled nanoparticles and nanoparticle agglomerations in cells and animal tissue is required. Here, we show that Raman microspectroscopy allows for the specific detection of TiO2 nanoparticles inside cultured NIH/3T3 fibroblasts and RAW 264.7 macrophages. The spatial position of TiO2 nanoparticles and in parallel the relative intracellular concentration and distribution of cellular constituents such as proteins or DNA residues were identified and displayed by construction of two- and three-dimensional Raman maps. The resulting Raman images reflected the significant differences in nanoparticle uptake and intracellular storage of fibroblasts and macrophages. Furthermore, TiO2 nanomaterials could be characterized and the presence of rutile- and anatase-phase TiO2 were determined inside cells. Together, the data shown here prove that Raman spectroscopic imaging is a promising technique for studying the interaction of nanomaterials with living cells and for differentiating intracellular nanoparticles from those localized on the cell membrane. The technology provides a label-free, non-destructive, material-specific analysis of whole cells with high spatial resolution, along with additional information on the current status of the material properties.

Bräutigam, Katharina; Bocklitz, Thomas; Silge, Anja; Dierker, Christian; Ossig, Rainer; Schnekenburger, Jürgen; Cialla, Dana; Rösch, Petra; Popp, Jürgen

2014-09-01

410

Spectroscopic analysis of tyrosine derivatives: on the role of the tyrosine-histidine covalent linkage in cytochrome c oxidase.  

PubMed

2'-(1-Imidazolyl)-4-methylphenol (C-N bonding in the ortho' position at the phenyl group), a model compound for a tyrosine-histidine covalent linkage, was studied with a combined electrochemical and UV-vis/IR spectroscopic approach. Electrochemical analysis of the 2'-(1-imidazolyl)-4-methylphenol model compound by the means of cyclic voltammetry yielded a potential of 0.48 vs ferrocene (1.15 V vs NHE) for the oxidation of the deprotonated form, the reaction being kinetically irreversible. A tentative assignment of the electrochemically induced Fourier transform infrared (FTIR) difference infrared spectra is presented that indicates the deprotonation of the tyrosine before oxidation and importantly the strong influence of the solvent on the spectral properties and on the mechanism of radical formation. Fluorescence lifetimes and pre-exponential factors of the tyrosine-histidine model compounds are presented and discussed in comparison to tyrosine. The tyrosine-histidine fluorescence lifetime is found to be solvent dependent. The influence of the solvent on the reaction mechanism is proposed with regard to the mechanism of electron coupled proton transfer in proteins that include covalently linked amino acid side chains, like the cytochrome c oxidase. PMID:19754054

Voicescu, Mariana; El Khoury, Youssef; Martel, David; Heinrich, Martine; Hellwig, Petra

2009-10-01

411

Application of merged spectroscopic data combined with chemometric analysis for resolution of hemoglobin intermediates during chemical unfolding.  

PubMed

Using tetradecyltrimethylammonium bromide (TTAB) as a surfactant denaturant, and augmentation of different spectroscopic data, helped to detect the intermediates of hemoglobin (Hb) during unfolding process. UV-vis, fluorescence, and circular dichroism spectroscopy were used simultaneously to monitor different aspects of hemoglobin species from the tertiary or secondary structure points of view. Application of the multivariate curve resolution-alternating least square (MCR-ALS), using the initial estimates of spectral profiles and appropriate constraints on different parts of augmented spectroscopic data, showed good efficiency for characterization of intermediates during Hb unfolding. These results indicated the existence of five protein species, including three intermediate-like compounds in this process. The unfolding pathway in the presence of TTAB included conversion of oxyhemoglobin into deoxyhemoglobin, and then ferrylhemoglobin, ferrihemoglobin or aquamethemoglobin, which finally transformed into hemichrome. This is the first application of chemometric analysis on the merged spectroscopic data related to chemical denaturation of a protein. These types of analysis in multisubunit proteins not only increase the domain of information, but also can reduce the ambiguities of the obtained results. PMID:25468440

Fotouhi, L; Yousefinejad, S; Salehi, N; Saboury, A A; Sheibani, N; Moosavi-Movahedi, A A

2014-11-01

412

Application of merged spectroscopic data combined with chemometric analysis for resolution of hemoglobin intermediates during chemical unfolding  

NASA Astrophysics Data System (ADS)

Using tetradecyltrimethylammonium bromide (TTAB) as a surfactant denaturant, and augmentation of different spectroscopic data, helped to detect the intermediates of hemoglobin (Hb) during unfolding process. UV-vis, fluorescence, and circular dichroism spectroscopy were used simultaneously to monitor different aspects of hemoglobin species from the tertiary or secondary structure points of view. Application of the multivariate curve resolution-alternating least square (MCR-ALS), using the initial estimates of spectral profiles and appropriate constraints on different parts of augmented spectroscopic data, showed good efficiency for characterization of intermediates during Hb unfolding. These results indicated the existence of five protein species, including three intermediate-like compounds in this process. The unfolding pathway in the presence of TTAB included conversion of oxyhemoglobin into deoxyhemoglobin, and then ferrylhemoglobin, ferrihemoglobin or aquamethemoglobin, which finally transformed into hemichrome. This is the first application of chemometric analysis on the merged spectroscopic data related to chemical denaturation of a protein. These types of analysis in multisubunit proteins not only increase the domain of information, but also can reduce the ambiguities of the obtained results.

Fotouhi, L.; Yousefinejad, S.; Salehi, N.; Saboury, A. A.; Sheibani, N.; Moosavi-Movahedi, A. A.

2015-02-01

413

Study of the Dielectric Function of Graphene from Spectroscopic Ellipsometry and Electron Energy Loss Spectroscopy  

NASA Astrophysics Data System (ADS)

For more than 60 years, semiconductor research has been advancing up the periodic table. The first transistor was made from germanium. This later gave way to silicon-based devices due to the latter's ability to form an excellent interface with thermally-grown oxide. Now for the last ˜8 years, the focus has moved up one more row to carbon for post-CMOS devices in order to comply with the scaling limitations of Moore's law. However, for each of these, the measurements of film properties and dimensions have always been required for technological applications. These measurement methods often incorporate the use of light or electrons in order to take advantage of a wavelength that is on the order of, or smaller than, the feature sizes of interest. This thesis compares the dielectric function of graphene measured by an optical method to that obtained from an electron energy loss method in order to observe the effect of contamination and substrate on the optical properties of graphene exposed to the environment. Whether viewed in terms of how light affects a material (dielectric function) or how a material affects light (refractive index), the optical response is a quantity that may be used to obtain information about a film's thickness, energy structure, and the types of excitations that are responsible for energy loss. The three main experimental methods used in this thesis work are spectroscopic ellipsometry (SE), scanning transmission electron microscopy (STEM), and electron energy loss spectroscopy (EELS). SE is commonly used in clean-room environments for optical measurement over the energy range of ˜0-5 eV. This method is used to study graphene's dielectric function from the ultraviolet (UV) through infrared (IR) regions through use of an oscillator dispersion model. A nearly constant absorbance over the IR and into the visible region is observed due to vertical transitions between graphene's linearly dispersed pi-bands at the Dirac points. An exciton-dominated absorbance peak is also observed between ˜4.5-4.6 eV due to excitations at the M-point of the Brillouin zone (BZ). The intensity/position of this peak is shown to be sensitive to choice of transfer method, substrate, and growth method. Graphene studied in this work has been grown by chemical vapor deposition (CVD) and as well as the thermal annealing of SiC. SE measurements of both types of films are analyzed to observe relative differences in the optical response for graphene measured in air. Any type of graphene measurement performed in air will incorporate the effects of adsorbates. EELS allows the measurement of the dielectric function over a larger total energy range (˜0-50 eV), as well as one in which the measurement is localized to clean, freely suspended lattice through aberration-corrected STEM imaging. This work has developed a novel 2D analysis for graphene's energy loss function. The extracted dielectric function from STEM-EELS will show that freely suspended graphene does not present traditionally defined plasmons over the UV low-loss region. That is, the real part of the dielectric function stays above zero. Additionally, the EELS result will show that contamination serves to increase the imaginary part and decrease the real part of the dielectric function, with these quantities being related by the Kramers-Kronig integral. This EELS dielectric function is compared to that obtained from SE, and the differences observed are explained in terms of contamination, as well as the inherent difference between SE and EELS in terms of the presence of momentum transfer. This work points to the increasing requirement for consideration of materials' lower dimensionalities as film thicknesses for devices decrease.

Nelson, Florence

414

Model-based spectroscopic analysis of the oral cavity: impact of anatomy  

PubMed Central

In order to evaluate the impact of anatomy on the spectral properties of oral tissue, we used reflectance and fluorescence spectroscopy to characterize nine different anatomic sites. All spectra were collected in vivo from healthy oral mucosa. We analyzed 710 spectra collected from the oral cavity of 79 healthy volunteers. From the spectra, we extracted spectral parameters related to the morphological and biochemical properties of the tissue. The parameter distributions for the nine sites were compared, and we also related the parameters to the physical properties of the tissue site. k-Means cluster analysis was performed to identify sites or groups of sites that showed similar or distinct spectral properties. For the majority of the spectral parameters, certain sites or groups of sites exhibited distinct parameter distributions. Sites that are normally keratinized, most notably the hard palate and gingiva, were distinct from nonkeratinized sites for a number of parameters and frequently clustered together. The considerable degree of spectral contrast (differences in the spectral properties) between anatomic sites was also demonstrated by successfully discriminating between several pairs of sites using only two spectral parameters. We tested whether the 95% confidence interval for the distribution for each parameter, extracted from a subset of the tissue data could correctly characterize a second set of validation data. Excellent classification accuracy was demonstrated. Our results reveal that intrinsic differences in the anatomy of the oral cavity produce significant spectral contrasts between various sites, as reflected in the extracted spectral parameters. This work provides an important foundation for guiding the development of spectroscopic-based diagnostic algorithms for oral cancer. PMID:19123680

McGee, Sasha; Mirkovic, Jelena; Mardirossian, Vartan; Elackattu, Alphi; Yu, Chung-Chieh; Kabani, Sadru; Gallagher, George; Pistey, Robert; Galindo, Luis; Badizadegan, Kamran; Wang, Zimmern; Dasari, Ramachandra; Feld, Michael S.; Grillone, Gregory

2008-01-01