Giant Circular Dichroism in Individual Carbon Nanotubes Induced by Extrinsic Chirality

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A. Yokoyama

2014-01-01

Full Text Available Circular dichroism is widely used for characterizing organic and biological materials, but measurements at a single-molecule level are challenging because differences in absorption for opposite helicities are small. Here, we show that extrinsic chirality can induce giant circular dichroism in individual carbon nanotubes, with the degree of polarization reaching 65%. The signal has a large dependence on the incidence angle, consistent with extrinsic-chirality-induced effects in which symmetry is broken by the optical wave vector. We propose that the field-induced charge distribution on the substrate results in an efficient polarization conversion, giving rise to the giant dichroism. Our results highlight the possibility of polarization manipulation at the nanoscale for applications in integrated photonics and novel metamaterial designs.

Electronic and vibrational circular dichroism spectra of (R)-(-)-apomorphine

Energy Technology Data Exchange (ETDEWEB)

Abbate, Sergio, E-mail: abbate@med.unibs.it [Dipartimento di Scienze Biomediche e Biotecnologie, Universita di Brescia, Viale Europa 11, 25123 Brescia (Italy); CNISM, Consorzio Interuniversitario Scienze Fisiche della Materia, Via della Vasca Navale 84, 00146 Roma (Italy); Longhi, Giovanna; Lebon, France [Dipartimento di Scienze Biomediche e Biotecnologie, Universita di Brescia, Viale Europa 11, 25123 Brescia (Italy); CNISM, Consorzio Interuniversitario Scienze Fisiche della Materia, Via della Vasca Navale 84, 00146 Roma (Italy); Tommasini, Matteo [Dipartimento di Chimica, Materiali e Ingegneria Chimica ' G. Natta' , Politecnico di Milano, Piazza Leonardo da Vinci 32, 20133 Milano (Italy); Consorzio Interuniversitario per la Scienza e Tecnologia dei Materiali (INSTM), Unita di Ricerca del Politecnico di Milano (Dip. CMIC), Piazza Leonardo da Vinci 32, 20133 Milano (Italy)

2012-09-11

Highlights: Black-Right-Pointing-Pointer ECD and VCD Spectra of (R)-(-)-apomorphine measured in various solvents. Black-Right-Pointing-Pointer DFT calculations allow to study the protonation state and conformations. Black-Right-Pointing-Pointer Contributions from catechol OH vibrations to the VCD spectra is studied. -- Abstract: Apomorphine is a chiral drug molecule; notwithstanding its extraordinary importance, little attention has been paid to the characterization of its chiroptical properties. Here we report on its electronic circular dichroism (ECD) spectra, recorded in methanol and water, and vibrational circular dichroism (VCD) in methanol and dimethyl sulfoxide (DMSO) solutions. Density functional theory (DFT) calculations have allowed us to interpret the spectra and to evaluate the role of possible conformations, charge-states and interactions with counter ions.

DichroMatch at the protein circular dichroism data bank (DM@PCDDB): A web-based tool for identifying protein nearest neighbors using circular dichroism spectroscopy.

Science.gov (United States)

Whitmore, Lee; Mavridis, Lazaros; Wallace, B A; Janes, Robert W

2018-01-01

Circular dichroism spectroscopy is a well-used, but simple method in structural biology for providing information on the secondary structure and folds of proteins. DichroMatch (DM@PCDDB) is an online tool that is newly available in the Protein Circular Dichroism Data Bank (PCDDB), which takes advantage of the wealth of spectral and metadata deposited therein, to enable identification of spectral nearest neighbors of a query protein based on four different methods of spectral matching. DM@PCDDB can potentially provide novel information about structural relationships between proteins and can be used in comparison studies of protein homologs and orthologs. © 2017 The Authors Protein Science published by Wiley Periodicals, Inc. on behalf of The Protein Society.

Electronic and vibrational circular dichroism spectra of (R)-(−)-apomorphine

International Nuclear Information System (INIS)

Abbate, Sergio; Longhi, Giovanna; Lebon, France; Tommasini, Matteo

2012-01-01

Highlights: ► ECD and VCD Spectra of (R)-(−)-apomorphine measured in various solvents. ► DFT calculations allow to study the protonation state and conformations. ► Contributions from catechol OH vibrations to the VCD spectra is studied. -- Abstract: Apomorphine is a chiral drug molecule; notwithstanding its extraordinary importance, little attention has been paid to the characterization of its chiroptical properties. Here we report on its electronic circular dichroism (ECD) spectra, recorded in methanol and water, and vibrational circular dichroism (VCD) in methanol and dimethyl sulfoxide (DMSO) solutions. Density functional theory (DFT) calculations have allowed us to interpret the spectra and to evaluate the role of possible conformations, charge-states and interactions with counter ions.

A computational protocol for the study of circularly polarized phosphorescence and circular dichroism in spin-forbidden absorption

DEFF Research Database (Denmark)

Kaminski, Maciej; Cukras, Janusz; Pecul, Magdalena

2015-01-01

We present a computational methodology to calculate the intensity of circular dichroism (CD) in spinforbidden absorption and of circularly polarized phosphorescence (CPP) signals, a manifestation of the optical activity of the triplet–singlet transitions in chiral compounds. The protocol is based...

A new X-ray detector for magnetic circular dichroism experiments

CERN Document Server

Bateman, J E; Dudzik, E; Laan, G V D; Lipp, J D; Smith, A D; Stephenson, R

2001-01-01

X-ray magnetic circular dichroism (XMCD) studies of magnetic 3d transition metal samples require the recording of high quality absorption scans in high magnetic fields using circularly polarised soft X-rays of energies in the range 0.5-1 keV. A Gas Microstrip Detector is described which permits the option of using the X-ray fluorescence signal instead of the usual electron yield signal.

Conformational effects in photoelectron circular dichroism

Science.gov (United States)

Turchini, S.

2017-12-01

Photoelectron circular dichroism (PECD) is a novel type of spectroscopy, which presents surprising sensitivity to conformational effects in chiral systems. While classical photoelectron spectroscopy mainly responds to conformational effects in terms of energy level shifts, PECD provides a rich and detailed response to tiny changes in electronic and structural properties by means of the intensity dispersion of the circular dichroism as a function of photoelectron kinetic energy. In this work, the basics of PECD will be outlined, emphasizing the role of interference from the l,l+/- 1 outgoing partial wave of the photoelectron in the PECD transition matrix element, which is responsible for the extreme sensitivity to conformational effects. Examples using molecular systems and interfaces will shed light on the powerful application of PECD to classical conformational effects such as group substitution, isomerism, conformer population and clustering. Moreover, the PECD results will be reported in challenging new fields where conformations play a key role, such as vibrational effects, transient chirality and time- resolved experiments. To date, PECD has mostly been based on synchrotron radiation facilities, but it also has a future as a table-top lab experiment by means of multiphoton ionization. An important application of PECD as an analytical tool will be reported. The aim of this review is to illustrate that in PECD, the presence of conformational effects is essential for understanding a wide range of effects from a new perspective, making it different from classical spectroscopy.

Porphyrin Protonation Studied by Magnetic Circular Dichroism

Czech Academy of Sciences Publication Activity Database

Štěpánek, Petr; Andrushchenko, Valery; Ruud, K.; Bouř, Petr

2012-01-01

Roč. 116, č. 1 (2012), s. 778-783 ISSN 1089-5639 R&D Projects: GA ČR GAP208/11/0105; GA ČR GA203/09/2037; GA ČR GAP208/10/0559; GA MŠk(CZ) LH11033 Institutional research plan: CEZ:AV0Z40550506 Keywords : magnetic circular dichroism ( MCD ) * TPPS * spectra simulations * porphyrin protonation Subject RIV: CF - Physical ; Theoretical Chemistry Impact factor: 2.771, year: 2012

A Simple Spreadsheet Program to Simulate and Analyze the Far-UV Circular Dichroism Spectra of Proteins

Science.gov (United States)

Abriata, Luciano A.

2011-01-01

A simple algorithm was implemented in a spreadsheet program to simulate the circular dichroism spectra of proteins from their secondary structure content and to fit [alpha]-helix, [beta]-sheet, and random coil contents from experimental far-UV circular dichroism spectra. The physical basis of the method is briefly reviewed within the context of…

Conformational analysis and circular dichroism of bilirubin, the yellow pigment of jaundice

Science.gov (United States)

Lightner, David A.; Person, Richard; Peterson, Blake; Puzicha, Gisbert; Pu, Yu-Ming; Bojadziev, Stefan

1991-06-01

Conformational analysis of (4Z, 15Z)-bilirubin-IX(alpha) by molecular mechanics computations reveals a global energy minimum folded conformation. Powerful added stabilization is achieved through intramolecular hydrogen bonding. Theoretical treatment of bilirubin as a molecular exciton predicts an intense bisignate circular dichroism spectrum for the folded conformation: (Delta) (epsilon) is congruent to 270 L (DOT) mole-1 (DOT) cm-1 for the $OM450 nm electronic transition(s). Synthesis of bilirubin analogs with propionic acid groups methylated at the (alpha) or (beta) position introduces an allosteric effect that allows for an optical resolution of the pigments, with enantiomers exhibiting the theoretically predicted circular dichroism.

Magnetic circular dichroism of chlorofullerenes: Experimental and computational study

Czech Academy of Sciences Publication Activity Database

Štěpánek, Petr; Straka, Michal; Šebestík, Jaroslav; Bouř, Petr

2016-01-01

Roč. 647, Mar (2016), s. 117-121 ISSN 0009-2614 R&D Projects: GA ČR GA13-03978S; GA ČR(CZ) GA14-03564S Institutional support: RVO:61388963 Keywords : chlorofullerenes * magnetic circular dichroism * density functional theory Subject RIV: CF - Physical ; Theoretical Chemistry Impact factor: 1.815, year: 2016

Imaging photoelectron circular dichroism of chiral molecules by femtosecond multiphoton coincidence detection

Energy Technology Data Exchange (ETDEWEB)

Lehmann, C. Stefan; Ram, N. Bhargava; Janssen, Maurice H. M., E-mail: m.h.m.janssen@vu.nl [LaserLaB Amsterdam, VU University Amsterdam, De Boelelaan 1081, 1081 HV Amsterdam (Netherlands); Powis, Ivan [School of Chemistry, University of Nottingham, Nottingham NG7 2RD (United Kingdom)

2013-12-21

Here, we provide a detailed account of novel experiments employing electron-ion coincidence imaging to discriminate chiral molecules. The full three-dimensional angular scattering distribution of electrons is measured after photoexcitation with either left or right circular polarized light. The experiment is performed using a simplified photoelectron-photoion coincidence imaging setup employing only a single particle imaging detector. Results are reported applying this technique to enantiomers of the chiral molecule camphor after three-photon ionization by circularly polarized femtosecond laser pulses at 400 nm and 380 nm. The electron-ion coincidence imaging provides the photoelectron spectrum of mass-selected ions that are observed in the time-of-flight mass spectra. The coincident photoelectron spectra of the parent camphor ion and the various fragment ions are the same, so it can be concluded that fragmentation of camphor happens after ionization. We discuss the forward-backward asymmetry in the photoelectron angular distribution which is expressed in Legendre polynomials with moments up to order six. Furthermore, we present a method, similar to one-photon electron circular dichroism, to quantify the strength of the chiral electron asymmetry in a single parameter. The circular dichroism in the photoelectron angular distribution of camphor is measured to be 8% at 400 nm. The electron circular dichroism using femtosecond multiphoton excitation is of opposite sign and about 60% larger than the electron dichroism observed before in near-threshold one-photon ionization with synchrotron excitation. We interpret our multiphoton ionization as being resonant at the two-photon level with the 3s and 3p Rydberg states of camphor. Theoretical calculations are presented that model the photoelectron angular distribution from a prealigned camphor molecule using density functional theory and continuum multiple scattering X alpha photoelectron scattering calculations

Direct access to polyisocyanide screw sense using vibrational circular dichroism

NARCIS (Netherlands)

Schwartz, E.; Domingos, S.R.; Vdovin, A.; Koepf, M.; Buma, W.J.; Cornelissen, J.J.L.M.; Rowan, A.E.; Nolte, R.J.M.; Woutersen, S.

2010-01-01

We show that the screw sense of polyisocyanide helices can be determined in a simple manner from the vibrational circular dichroism (VCD) of their CN-stretching mode. The relation between VCD and molecular structure is obtained using the coupled-oscillator approximation. It is shown that since the

PCDDB: new developments at the Protein Circular Dichroism Data Bank.

Science.gov (United States)

Whitmore, Lee; Miles, Andrew John; Mavridis, Lazaros; Janes, Robert W; Wallace, B A

2017-01-04

The Protein Circular Dichroism Data Bank (PCDDB) has been in operation for more than 5 years as a public repository for archiving circular dichroism spectroscopic data and associated bioinformatics and experimental metadata. Since its inception, many improvements and new developments have been made in data display, searching algorithms, data formats, data content, auxillary information, and validation techniques, as well as, of course, an increase in the number of holdings. It provides a site (http://pcddb.cryst.bbk.ac.uk) for authors to deposit experimental data as well as detailed information on methods and calculations associated with published work. It also includes links for each entry to bioinformatics databases. The data are freely available to accessors either as single files or as complete data bank downloads. The PCDDB has found broad usage by the structural biology, bioinformatics, analytical and pharmaceutical communities, and has formed the basis for new software and methods developments. © The Author(s) 2016. Published by Oxford University Press on behalf of Nucleic Acids Research.

Modeling magnetic circular dichroism within the polarizable embedding approach

DEFF Research Database (Denmark)

Nørby, Morten Steen; Coriani, Sonia; Kongsted, Jacob

2018-01-01

Magnetic circular dichroism (MCD) is defined as the differential absorption of left and right circularly polarized light in a sample subjected to an external magnetic field. In order to interpret the results of MCD measurements, theoretical predictions of key MCD parameters can be of utmost...... importance. From an experimental point of view, MCD spectra of molecules are often measured in an environment and most notably in a solution. Thus, it may be very important that the method used to predict the MCD parameters is able to correctly account for medium effects. In this paper, we investigate...

Magnetic circular dichroism studies on microsomal aryl hydrocarbon hydroxylase: comparison with cytochrome b/sub 5/ and cytochrome P-450/sub cam/

Energy Technology Data Exchange (ETDEWEB)

Vickery, L; Salmon, A; Sauer, K

1975-01-01

Magnetic circular dichroism spectra are reported for the visible and near ultraviolet spectral regions of liver microsomes from dimethylbenzanthracene-treated rats. The sequential addition of NADH, dithionite, and carbon monoxide enables us to determine contributions to the magnetic circular dichroism by cytochromes b/sub 5/ and P-450, which dominate the spectra. The magnetic circular dichroism of the microsomal preparation is compared with that of purified oxidized and reduced cytochrome b/sub 5/ from pig liver and with the camphor-complexed and camphor-free oxidized, reduced, and reduced carbonmonoxy cytochrome P-450/sub cam/ from Pseudomonas putida. The magnetic circular dichroism spectra of the membrane bound cytochrome b/sub 5/ are similar to those of the purified protein, indicating that little or no alteration in the environment of the heme occurs during the isolation procedure. The soluble bacterial cytochrome P-450/sub cam/ also appears to be a suitable model for microsomal P-450, although differences in the magnetic circular dichroism intensity are observed for the two enzymes. No effect of dimethylbenzanthracene on the magnetic circular dichroism spectra of induced compared to control rat microsomes could be observed.

Chiral surface waves for enhanced circular dichroism

Science.gov (United States)

Pellegrini, Giovanni; Finazzi, Marco; Celebrano, Michele; Duò, Lamberto; Biagioni, Paolo

2017-06-01

We present a novel chiral sensing platform that combines a one-dimensional photonic crystal design with a birefringent surface defect. The platform sustains simultaneous transverse electric and transverse magnetic surface modes, which are exploited to generate chiral surface waves. The present design provides homogeneous and superchiral fields of both handednesses over arbitrarily large areas in a wide spectral range, resulting in the enhancement of the circular dichroism signal by more than two orders of magnitude, thus paving the road toward the successful combination of surface-enhanced spectroscopies and electromagnetic superchirality.

Molecular photoionisation using synchrotron radiation. Photoelectron photoion coincidence and circular dichroism

International Nuclear Information System (INIS)

Garcia-Macias, Gustavo Adolfo

2002-01-01

The first ionisation potential of the CF 3 radical has been determined in this work from the appearance potential of the CF 3 + fragment, formed in the photofragmentation of CF 3 Br. In obtaining this value special care has been taken in removing the contributions from second order light and internal energy of the fragmenting parent ion. The resulting ionisation potential was found to be in very good agreement with a number of recent theoretical calculations. The valence photoelectron spectra of three monoterpenes such as limonene, carvone and camphor have been recorded along with their mass spectra taken in coincidence with energy selected photoelectrons, providing information about state selected parent ion fragmentation channels. A new photoelectron spectrometer based on the Alien box design has been studied by ray-tracing simulations. It will include a two dimensional position sensitive detector system consisting in two micro channel plates in a chevron stack and a delay-line anode to encode the impact position. It is currently under construction and it is expected to be commissioned by summer 2002. Continuum molecular scattering calculations have been performed in the optically active carvone. We have looked for circular dichroism in the angular distributions of core and valence photoelectron spectra. The values have been found to be of at least four orders of magnitude bigger than the normal circular dichroism in absorption. Experimental results have been obtained for the circular dichroism in the valence and inner shells of camphor and carvone as a function of photon energy. The experiments were performed in the BESSY II and SACO storage rings in Berlin and Orsay respectively. The core results on camphor show a definite difference between the partial cross-sections of the carbonyl carbon Is orbital when switching the helicity of either the light or the enantiomer. The core results on carvone have yet to be properly analysed and are noisier but the circular

Magnetic circular dichroism of CdTe nanoparticles

Science.gov (United States)

Malakhovskii, A. V.; Sokolov, A. E.; Tsipotan, A. S.; Zharkov, S. M.; Zabluda, V. N.

2018-04-01

Magnetic circular dichroism (MCD) of water-soluble CdTe nanoparticles was observed in the visible spectral range for the first time. Diameter of nanoparticles varied from 2.3 to 4.5 nm. Absorption and photoluminescence spectra were also recorded. Absorption line at 19400 cm-1 and luminescent line at 18200 cm-1 were observed. Splitting of value 960 cm-1 was revealed in the MCD spectrum. Approximately the same splitting was extracted from the absorption spectrum. The MCD was identified as the temperature independent paramagnetic mixing effect. Nature of the absorption line and of its splitting are discussed.

Femtosecond X-ray magnetic circular dichroism absorption spectroscopy at an X-ray free electron laser

Energy Technology Data Exchange (ETDEWEB)

Higley, Daniel J., E-mail: dhigley@stanford.edu; Yuan, Edwin [SLAC National Accelerator Laboratory, 2575 Sand Hill Road, Menlo Park, California 94025 (United States); Department of Applied Physics, Stanford University, Stanford, California 94305 (United States); Hirsch, Konstantin; Dakovski, Georgi L.; Jal, Emmanuelle; Lutman, Alberto A.; Coslovich, Giacomo; Hart, Philip; Hoffmann, Matthias C.; Mitra, Ankush; Moeller, Stefan; Ohldag, Hendrik; Seaberg, Matthew; Stöhr, Joachim; Nuhn, Heinz-Dieter; Reid, Alex H.; Dürr, Hermann A.; Schlotter, William F. [SLAC National Accelerator Laboratory, 2575 Sand Hill Road, Menlo Park, California 94025 (United States); Liu, Tianmin; MacArthur, James P. [SLAC National Accelerator Laboratory, 2575 Sand Hill Road, Menlo Park, California 94025 (United States); Department of Physics, Stanford University, Stanford, California 94305 (United States); and others

2016-03-15

X-ray magnetic circular dichroism spectroscopy using an X-ray free electron laser is demonstrated with spectra over the Fe L{sub 3,2}-edges. The high brightness of the X-ray free electron laser combined with high accuracy detection of incident and transmitted X-rays enables ultrafast X-ray magnetic circular dichroism studies of unprecedented sensitivity. This new capability is applied to a study of all-optical magnetic switching dynamics of Fe and Gd magnetic sublattices in a GdFeCo thin film above its magnetization compensation temperature.

Nuclear spin circular dichroism

International Nuclear Information System (INIS)

Vaara, Juha; Rizzo, Antonio; Kauczor, Joanna; Norman, Patrick; Coriani, Sonia

2014-01-01

Recent years have witnessed a growing interest in magneto-optic spectroscopy techniques that use nuclear magnetization as the source of the magnetic field. Here we present a formulation of magnetic circular dichroism (CD) due to magnetically polarized nuclei, nuclear spin-induced CD (NSCD), in molecules. The NSCD ellipticity and nuclear spin-induced optical rotation (NSOR) angle correspond to the real and imaginary parts, respectively, of (complex) quadratic response functions involving the dynamic second-order interaction of the electron system with the linearly polarized light beam, as well as the static magnetic hyperfine interaction. Using the complex polarization propagator framework, NSCD and NSOR signals are obtained at frequencies in the vicinity of optical excitations. Hartree-Fock and density-functional theory calculations on relatively small model systems, ethene, benzene, and 1,4-benzoquinone, demonstrate the feasibility of the method for obtaining relatively strong nuclear spin-induced ellipticity and optical rotation signals. Comparison of the proton and carbon-13 signals of ethanol reveals that these resonant phenomena facilitate chemical resolution between non-equivalent nuclei in magneto-optic spectra

Magnetic Circular Dichroism of Porphyrin Lanthanide M3+ Complexes

Czech Academy of Sciences Publication Activity Database

Andrushchenko, Valery; Padula, Daniele; Zhivotova, E.; Yamamoto, S.; Bouř, Petr

2014-01-01

Roč. 26, č. 10 (2014), s. 655-662 ISSN 0899-0042 R&D Projects: GA ČR GA13-03978S; GA ČR GAP208/11/0105; GA MŠk(CZ) LH11033 Grant - others:GA AV ČR(CZ) M200550902 Institutional support: RVO:61388963 Keywords : magnetic circular dichroism * lanthanides * porphyrin complexes * density functional theory * sum over state computations Subject RIV: CF - Physical ; Theoretical Chemistry Impact factor: 1.886, year: 2014

Near infrared magnetic circular dichroism of uranium borohydride, U(BH4)4

International Nuclear Information System (INIS)

Keiderling, T.A.; Schulz, W.C.

1980-01-01

The magnetic circular dichroism of U(BH 4 ) 4 in Hf(BH 4 ) 4 at low temperatures has been measured in the near. The A terms resulting can be interpreted to confirm the E symmetry ground state and three excited state assignments. (orig.)

Chirality Transfer in Magnetic Coordination Complexes Monitored by Vibrational and Electronic Circular Dichroism

Czech Academy of Sciences Publication Activity Database

Wu, T.; Zhang, X. P.; You, X. Z.; Li, Y. Z.; Bouř, Petr

2014-01-01

Roč. 79, č. 5 (2014), s. 698-707 ISSN 2192-6506 Institutional support: RVO:61388963 Keywords : chirality * circular dichroism * iron * magnetic properties * Schiff bases Subject RIV: CF - Physical ; Theoretical Chemistry Impact factor: 2.997, year: 2014

On the magnetic circular dichroism of benzene. A density-functional study

Czech Academy of Sciences Publication Activity Database

Kaminský, Jakub; Kříž, Jan; Bouř, Petr

2017-01-01

Roč. 146, č. 14 (2017), č. článku 144301. ISSN 0021-9606 R&D Projects: GA ČR GA13-03978S; GA ČR(CZ) GA16-05935S Institutional support: RVO:61388963 Keywords : magnetic circular dichroism * benzene * DFT Subject RIV: CF - Physical ; Theoretical Chemistry OBOR OECD: Physical chemistry Impact factor: 2.965, year: 2016

Soft X-ray magnetic circular dichroism study of UFe2

International Nuclear Information System (INIS)

Okane, T.; Takeda, Y.; Fujimori, S.-I.; Terai, K.; Saitoh, Y.; Muramatsu, Y.; Fujimori, A.; Haga, Y.; Yamamoto, E.; Onuki, Y.

2006-01-01

Soft X-ray magnetic circular dichroism has been measured at the U N 4,5 and Fe L 2,3 absorption edges of ferromagnetic UFe 2 . The orbital and spin magnetic moments of U 5f and Fe 3d electrons are evaluated by a sum-rule analysis of the XMCD data. It is confirmed that the U 5f orbital moment is parallel to the Fe 3d spin moment

Large circular dichroism and optical rotation in titanium doped chiral silver nanorods

Energy Technology Data Exchange (ETDEWEB)

Titus, Jitto; Perera, A.G. Unil [Department of Physics and Astronomy, Optoelectronics Laboratory, GSU, Atlanta, GA (United States); Larsen, George; Zhao, Yiping [Department of Physics and Astronomy, Nanolab, UGA, Athens, GA (United States)

2016-10-15

The circular dichroism of titanium-doped silver chiral nanorod arrays grown using the glancing angle deposition (GLAD) method is investigated in the visible and near infrared ranges using transmission ellipsometry and spectroscopy. These films are found to have significant circular polarization effects across broad ranges of the visible to NIR spectrum, including large values for optical rotation. The characteristics of these circular polarization effects are strongly influenced by the morphology of the deposited arrays. Thus, the morphological control of the optical activity in these nanostructures demonstrates significant optimization capability of the GLAD technique for fabricating chiral plasmonic materials. (copyright 2016 by WILEY-VCH Verlag GmbH and Co. KGaA, Weinheim)

X-ray magnetic circular dichroism in (Ge,Mn) compounds: Experiments and modeling

International Nuclear Information System (INIS)

Tardif, Samuel; Titov, Andrey; Arras, Emmanuel; Slipukhina, Ivetta; Hlil, El-Kébir; Cherifi, Salia; Joly, Yves; Jamet, Matthieu; Barski, André; Cibert, Joël; Kulatov, Erkin; Uspenskii, Yurii A.; Pochet, Pascal

2014-01-01

X-ray absorption (XAS) and x-ray magnetic circular dichroism (XMCD) spectra at the L 2,3 edges of Mn in (Ge,Mn) compounds have been measured and are compared to the results of first principles calculation. Early ab initio studies show that the Density Functional Theory (DFT) can very well describe the valence band electronic properties but fails to reproduce a characteristic change of sign in the L 3 XMCD spectrum of Mn in Ge 3 Mn 5 , which is observed in experiments. In this work we demonstrate that this disagreement is partially related to an underestimation of the exchange splitting of Mn 2p core states within the local density approximation. It is shown that the change in sign experimentally observed is reproduced if the exchange splitting is accurately calculated within the Hartree–Fock approximation, while the final states can be still described by the DFT. This approach is further used to calculate the XMCD in different (Ge,Mn) compounds. It demonstrates that the agreement between experimental and theoretical spectra can be improved by combining state of the art calculations for the core and valence states respectively. - Highlights: • X-ray absorption and magnetic circular dichroism spectra are measured and compared to first principles calculations in (Ge,Mn) compounds. • Standard density functional theory fails in properly describing peculiar features observed in the experiment. • A new approach to calculate theoretical X-ray absorption and magnetic circular dichroism spectra is proposed. • Improved modeling of the core levels splitting using the Hartree–Fock approximation allows for a better matching with the experiment. • This new method could be generalized to any 3d metallic-like system

Circular Dichroism is Sensitive to Monovalent Cation Binding in Monensin Complexes

Czech Academy of Sciences Publication Activity Database

Nedzhib, A.; Kessler, Jiří; Bouř, Petr; Gyurcsik, B.; Pantcheva, I.

2016-01-01

Roč. 28, č. 5 (2016), s. 420-428 ISSN 0899-0042 R&D Projects: GA ČR GA15-09072S; GA ČR(CZ) GA16-05935S Institutional support: RVO:61388963 Keywords : monovalent polyether ionophore * metal complexes * synchrotron radiation circular dichroism * time-dependent density functional theory Subject RIV: CF - Physical ; Theoretical Chemistry Impact factor: 1.956, year: 2016

Computation of magnetic circular dichroism by sum-over-states summations

Czech Academy of Sciences Publication Activity Database

Štěpánek, Petr; Bouř, Petr

2013-01-01

Roč. 34, č. 18 (2013), s. 1531-1539 ISSN 0192-8651 R&D Projects: GA ČR GAP208/11/0105; GA MŠk(CZ) LH11033; GA ČR GA13-03978S Grant - others:AV ČR(CZ) M200551205 Institutional support: RVO:61388963 Keywords : time-dependent * density functional theory * sum over states * spectroscopy * magnetic circular dichroism * origin dependence Subject RIV: CF - Physical ; Theoretical Chemistry Impact factor: 3.601, year: 2013

Twisting dirac fermions: circular dichroism in bilayer graphene

Science.gov (United States)

Suárez Morell, E.; Chico, Leonor; Brey, Luis

2017-09-01

Twisted bilayer graphene is a chiral system which has been recently shown to present circular dichroism. In this work we show that the origin of this optical activity is the rotation of the Dirac fermions’ helicities in the top and bottom layer. Starting from the Kubo formula, we obtain a compact expression for the Hall conductivity that takes into account the dephasing of the electromagnetic field between the top and bottom layers and gathers all the symmetries of the system. Our results are based in both a continuum and a tight-binding model, and they can be generalized to any two-dimensional Dirac material with a chiral stacking between layers.

Origin-Independent Sum Over States Simulations of Magnetic and Electronic Circular Dichroism Spectra via the Localized Orbital/Local Origin Method

Czech Academy of Sciences Publication Activity Database

Štěpánek, Petr; Bouř, Petr

2015-01-01

Roč. 36, č. 10 (2015), s. 723-730 ISSN 0192-8651 R&D Projects: GA ČR GA13-03978S; GA ČR GAP208/11/0105 Grant - others:GA AV ČR(CZ) M200551205 Institutional support: RVO:61388963 Keywords : density functional theory * electronic circular dichroism * magnetic circular dichroism * origin-dependence Subject RIV: CF - Physical ; Theoretical Chemistry Impact factor: 3.648, year: 2015

Vibrational Structure in Magnetic Circular Dichroism Spectra of Polycyclic Aromatic Hydrocarbons

Czech Academy of Sciences Publication Activity Database

Kaminský, Jakub; Chalupský, Jakub; Štěpánek, P.; Kříž, Jan; Bouř, Petr

2017-01-01

Roč. 121, č. 47 (2017), s. 9064-9073 ISSN 1089-5639 R&D Projects: GA ČR GA15-19143S; GA ČR(CZ) GA16-05935S; GA ČR(CZ) GA16-00270S Institutional support: RVO:61388963 Keywords : magnetic circular dichroism * polycyclic aromatic hydrocarbons * DFT Subject RIV: CF - Physical ; Theoretical Chemistry OBOR OECD: Physical chemistry Impact factor: 2.847, year: 2016

DichroCalc: Improvements in Computing Protein Circular Dichroism Spectroscopy in the Near-Ultraviolet.

Science.gov (United States)

Jasim, Sarah B; Li, Zhuo; Guest, Ellen E; Hirst, Jonathan D

2017-12-16

A fully quantitative theory connecting protein conformation and optical spectroscopy would facilitate deeper insights into biophysical and simulation studies of protein dynamics and folding. The web server DichroCalc (http://comp.chem.nottingham.ac.uk/dichrocalc) allows one to compute from first principles the electronic circular dichroism spectrum of a (modeled or experimental) protein structure or ensemble of structures. The regular, repeating, chiral nature of secondary structure elements leads to intense bands in the far-ultraviolet (UV). The near-UV bands are much weaker and have been challenging to compute theoretically. We report some advances in the accuracy of calculations in the near-UV, realized through the consideration of the vibrational structure of the electronic transitions of aromatic side chains. The improvements have been assessed over a set of diverse proteins. We illustrate them using bovine pancreatic trypsin inhibitor and present a new, detailed analysis of the interactions which are most important in determining the near-UV circular dichroism spectrum. Copyright © 2018. Published by Elsevier Ltd.

Circular dichroism as a means to follow DNA gymnastics: on the shoulders of giants

Directory of Open Access Journals (Sweden)

H.H. Klump

2010-01-01

Full Text Available This is the first report of DNA stem-loops self-assembled by ‘foot-loop’ interactions into either two-dimensional strings or three-dimensional spirals, distinguished by circular dichroism spectroscopy. All subunits are linked by cooperative Watson-Crick hydrogen bonds.

Resolving Electronic Transitions in Synthetic Fluorescent Protein Chromophores by Magnetic Circular Dichroism

Czech Academy of Sciences Publication Activity Database

Štěpánek, P.; Cowie, T. Y.; Šafařík, Martin; Šebestík, Jaroslav; Pohl, Radek; Bouř, Petr

2016-01-01

Roč. 17, č. 15 (2016), s. 2348-2354 ISSN 1439-4235 R&D Projects: GA ČR GA13-03978S; GA ČR(CZ) GA16-05935S Institutional support: RVO:61388963 Keywords : density functional calculations * fluorescence protein chromophores * magnetic circular dichroism * organic synthesis * spectral simulations Subject RIV: CF - Physical ; Theoretical Chemistry Impact factor: 3.075, year: 2016

Plications of extended ultra-violet circular dichroism spectroscopy in biology and medicine.

Science.gov (United States)

Jones, Gareth R; Clarke, David T

2004-01-01

Deep ultra-violet circular dichroism is fast becoming an important technique in structural biology. The exponential increase in the number of protein structures deposited in the Protein Data Bank together with programs that extract protein secondary structure from atomic coordinates and the advancement of the software to analyse circular dichroic spectra, have revolutionised the technique. In addition, the extended short wavelength data afforded by synchrotron radiation is set to have a major impact on the development of the area. We have selected three diverse areas of research and development in the biomedical sciences to illustrate the ubiquity of the technique for future applications in the area of biomedical research. For example, the high flux of synchrotron radiation has provided a gold standard for the assay of the lipoprotein HDL in serum which has been proven to reverse the effects of coronary heart disease. In a second example, the high flux of synchrotron radiation enables the recording of millisecond data during the conformational changes in proteins over their spectrum, mapping out changes to protein secondary structure and thus providing absolute structural measurements in the millisecond time regime. In the third example, subtle conformational changes are interpreted from the extended CD spectra on protein drug binding, distinguishing between induced binding effects and the conformational changes in the target protein. The strengths and weaknesses of extended ultra-violet circular dichroism using synchrotron radiation are discussed using these examples as a template.

A Reference Database for Circular Dichroism Spectroscopy Covering Fold and Secondary Structure Space

International Nuclear Information System (INIS)

Lees, J.; Miles, A.; Wien, F.; Wallace, B.

2006-01-01

Circular Dichroism (CD) spectroscopy is a long-established technique for studying protein secondary structures in solution. Empirical analyses of CD data rely on the availability of reference datasets comprised of far-UV CD spectra of proteins whose crystal structures have been determined. This article reports on the creation of a new reference dataset which effectively covers both secondary structure and fold space, and uses the higher information content available in synchrotron radiation circular dichroism (SRCD) spectra to more accurately predict secondary structure than has been possible with existing reference datasets. It also examines the effects of wavelength range, structural redundancy and different means of categorizing secondary structures on the accuracy of the analyses. In addition, it describes a novel use of hierarchical cluster analyses to identify protein relatedness based on spectral properties alone. The databases are shown to be applicable in both conventional CD and SRCD spectroscopic analyses of proteins. Hence, by combining new bioinformatics and biophysical methods, a database has been produced that should have wide applicability as a tool for structural molecular biology

Circular dichroism of magnetically induced transitions for D2 lines of alkali atoms

Science.gov (United States)

Tonoyan, A.; Sargsyan, A.; Klinger, E.; Hakhumyan, G.; Leroy, C.; Auzinsh, M.; Papoyan, A.; Sarkisyan, D.

2018-03-01

In this letter we study magnetic circular dichroism in alkali atoms exhibiting asymmetric behaviour of magnetically induced transitions. The magnetic field \\textbf{B}\\parallel\\textbf{k} induces transitions between Δ F = +/-2 hyperfine levels of alkali atoms and in the range of ∼0.1{\\text{--}}3 \\text{kG} magnetic field, the intensities of these transitions experience significant enhancement. We have inferred a general rule applicable for the D 2 lines of all alkali atoms, that is the transition intensity enhancement is around four times larger for the case of σ+ than for σ- excitation for Δ F = +2 , whereas it is several hundreds of thousand times larger in the case of σ- than that for σ+ polarization for Δ F = -2 . This asymmetric behaviour results in circular dichroism. For experimental verification we employed half-wavelength-thick atomic vapor nanocells using a derivative of the selective reflection technique, which provides a sub-Doppler spectroscopic linewidth (∼50 \\text{MHz} ). The presented theoretical curves well describe the experimental results. This effect can find applications particularly in parity violation experiments.

A molecular dynamics and circular dichroism study of a novel synthetic antimicrobial peptide

International Nuclear Information System (INIS)

Rodina, N P; Yudenko, A N; Terterov, I N; Eliseev, I E

2013-01-01

Antimicrobial peptides are a class of small, usually positively charged amphiphilic peptides that are used by the innate immune system to combat bacterial infection in multicellular eukaryotes. Antimicrobial peptides are known for their broad-spectrum antimicrobial activity and thus can be used as a basis for a development of new antibiotics against multidrug-resistant bacteria. The most challengeous task on the way to a therapeutic use of antimicrobial peptides is a rational design of new peptides with enhanced activity and reduced toxicity. Here we report a molecular dynamics and circular dichroism study of a novel synthetic antimicrobial peptide D51. This peptide was earlier designed by Loose et al. using a linguistic model of natural antimicrobial peptides. Molecular dynamics simulation of the peptide folding in explicit solvent shows fast formation of two antiparallel beta strands connected by a beta-turn that is confirmed by circular dichroism measurements. Obtained from simulation amphipatic conformation of the peptide is analysed and possible mechanism of it's interaction with bacterial membranes together with ways to enhance it's antibacterial activity are suggested

Frenkel-exciton decomposition analysis of circular dichroism and circularly polarized luminescence for multichromophoric systems.

Science.gov (United States)

Shiraogawa, Takafumi; Ehara, Masahiro; Jurinovich, Sandro; Cupellini, Lorenzo; Mennucci, Benedetta

2018-06-15

Recently, a method to calculate the absorption and circular dichroism (CD) spectra based on the exciton coupling has been developed. In this work, the method was utilized for the decomposition of the CD and circularly polarized luminescence (CPL) spectra of a multichromophoric system into chromophore contributions for recently developed through-space conjugated oligomers. The method which has been implemented using rotatory strength in the velocity form and therefore it is gauge-invariant, enables us to evaluate the contribution from each chromophoric unit and locally excited state to the CD and CPL spectra of the total system. The excitonic calculations suitably reproduce the full calculations of the system, as well as the experimental results. We demonstrate that the interactions between electric transition dipole moments of adjacent chromophoric units are crucial in the CD and CPL spectra of the multichromophoric systems, while the interactions between electric and magnetic transition dipole moments are not negligible. © 2018 Wiley Periodicals, Inc. © 2018 Wiley Periodicals, Inc.

Understanding electron magnetic circular dichroism in a transition potential approach

Science.gov (United States)

Barthel, J.; Mayer, J.; Rusz, J.; Ho, P.-L.; Zhong, X. Y.; Lentzen, M.; Dunin-Borkowski, R. E.; Urban, K. W.; Brown, H. G.; Findlay, S. D.; Allen, L. J.

2018-04-01

This paper introduces an approach based on transition potentials for inelastic scattering to understand the underlying physics of electron magnetic circular dichroism (EMCD). The transition potentials are sufficiently localized to permit atomic-scale EMCD. Two-beam and three-beam systematic row cases are discussed in detail in terms of transition potentials for conventional transmission electron microscopy, and the basic symmetries which arise in the three-beam case are confirmed experimentally. Atomic-scale EMCD in scanning transmission electron microscopy (STEM), using both a standard STEM probe and vortex beams, is discussed.

Enantioselective semi-preparative HPLC separation of PCB metabolites and their absolute structures determined by electronic and vibrational circular dichroism

Energy Technology Data Exchange (ETDEWEB)

Tuan, H.P.; Larsson, C.; Huehnerfuss, H. [Hamburg Univ. (Germany). Inst. fuer Organische Chemie; Hoffmann, F.; Froeba, M. [Giessen Univ. (Germany). Inst. fuer Anorganische und Analytische Chemie; Bergmann, Aa. [Stockholm Univ. (Sweden). Dept. of Environmental Chemistry

2004-09-15

The present paper represents a first result of an ongoing systematic study of atropisomeric methylsulfonyl, methylthionyl, hydroxy, and methoxy metabolites of environmentally most relevant PCBs. This involves semi-preparative enantioselective HPLC separation to obtain pure atropisomers from synthesized PCB metabolite standards, their configuration estimation using the electronic circular dichroism (UV-CD) method and the determination / confirmation of these absolute configurations applying the combined vibrational circular dichroism (VCD) / ab initio approach. The following substances have been investigated: 4-HO-, 4-MeO-, 4-MeS-, 4-MeSO2-, 3-MeS- and 3-MeSO{sub 2}-CB149.

Vibrational and electronic circular dichroism as powerful tools for the conformational analysis of cationic antimicrobial peptides

Czech Academy of Sciences Publication Activity Database

Kocourková, L.; Novotná, P.; Šťovíčková-Habartová, L.; Čujová, Sabína; Čeřovský, Václav; Urbanová, M.; Setnička, V.

2016-01-01

Roč. 147, č. 8 (2016), s. 1439-1445 ISSN 0026-9247 Institutional support: RVO:61388963 Keywords : conformation * circular dichroism * antimicrobial peptides * liposomes * infrared spectroscopy Subject RIV: CB - Analytical Chemistry, Separation Impact factor: 1.282, year: 2016

Interpretation of synchrotron radiation circular dichroism spectra of anionic, cationic, and zwitterionic dialanine forms

Czech Academy of Sciences Publication Activity Database

Šebek, Jiří; Gyurcsik, B.; Šebestík, Jaroslav; Kejík, Z.; Bednárová, Lucie; Bouř, Petr

2007-01-01

Roč. 111, č. 14 (2007), s. 2750-2760 ISSN 1089-5639 R&D Projects: GA ČR GA203/06/0420; GA AV ČR IAA400550702 Institutional research plan: CEZ:AV0Z40550506 Keywords : synchrotron radiation * circular dichroism * TD DFT Subject RIV: CF - Physical ; Theoretical Chemistry Impact factor: 2.918, year: 2007

Optical absorption and magnetic circular dichroism spectra of thiouracils: a quantum mechanical study in solution

DEFF Research Database (Denmark)

Martínez-Fernández, L.; Fahleson, Tobias; Norman, Patrick

2017-01-01

The excited electronic states of 2-thiouracil, 4-thiouracil and 2,4-dithiouracil, the analogues of uracil where the carbonyl oxygens are substituted by sulphur atoms, have been investigated by computing the magnetic circular dichroism (MCD) and one-photon absorption (OPA) spectra at the time-depe...

Time-resolved circular dichroism: Application to the study of conformal changes in biomolecules

Science.gov (United States)

Hache, F.

2010-06-01

Circular dichroism (CD) is known to be a very sensitive probe of the conformation of molecules and biomolecules. It is therefore tempting to implement CD in a pump-probe experiment in order to measure ultrarapid conformational changes which occur in photochemical processes. We present two technical developments of such time-resolved CD experiments. The first one relies on the modulation of the probe polarization from left to right circular whereas the second one measures the pump-induced ellipticity of the probe with a Babinet-Soleil compensator. Some applications are described and extension of these techniques towards the study of elementary protein folding processes is discussed.

Time-resolved circular dichroism: Application to the study of conformal changes in biomolecules

Directory of Open Access Journals (Sweden)

Hache F.

2010-06-01

Full Text Available Circular dichroism (CD is known to be a very sensitive probe of the conformation of molecules and biomolecules. It is therefore tempting to implement CD in a pump-probe experiment in order to measure ultrarapid conformational changes which occur in photochemical processes. We present two technical developments of such time-resolved CD experiments. The first one relies on the modulation of the probe polarization from left to right circular whereas the second one measures the pump-induced ellipticity of the probe with a Babinet-Soleil compensator. Some applications are described and extension of these techniques towards the study of elementary protein folding processes is discussed.

Circular dichroism measurements at an x-ray free-electron laser with polarization control

Energy Technology Data Exchange (ETDEWEB)

Hartmann, G.; Shevchuk, I.; Walter, P.; Viefhaus, J. [Deutsches Elektronen-Synchrotron, Notkestraße 85, 22607 Hamburg (Germany); Lindahl, A. O. [PULSE at Stanford, 2575 Sand Hill Road, Menlo Park, California 94025 (United States); Knie, A. [Institut für Physik, University of Kassel, Heinrich-Plett-Str. 40, 34132 Kassel (Germany); Hartmann, N.; Lutman, A. A.; MacArthur, J. P.; Glownia, J. M.; Helml, W.; Huang, Z.; Marinelli, A.; Nuhn, H.-D.; Moeller, S.; Coffee, R. N.; Ilchen, M., E-mail: markus.ilchen@xfel.eu [SLAC National Accelerator Laboratory, 2575 Sand Hill Road, Menlo Park, California 94025 (United States); Buck, J.; Galler, A.; Liu, J. [European XFEL GmbH, Albert-Einstein-Ring 19, 22761 Hamburg (Germany); and others

2016-08-15

A non-destructive diagnostic method for the characterization of circularly polarized, ultraintense, short wavelength free-electron laser (FEL) light is presented. The recently installed Delta undulator at the LCLS (Linac Coherent Light Source) at SLAC National Accelerator Laboratory (USA) was used as showcase for this diagnostic scheme. By applying a combined two-color, multi-photon experiment with polarization control, the degree of circular polarization of the Delta undulator has been determined. Towards this goal, an oriented electronic state in the continuum was created by non-resonant ionization of the O{sub 2} 1s core shell with circularly polarized FEL pulses at hν ≃ 700 eV. An also circularly polarized, highly intense UV laser pulse with hν ≃ 3.1 eV was temporally and spatially overlapped, causing the photoelectrons to redistribute into so-called sidebands that are energetically separated by the photon energy of the UV laser. By determining the circular dichroism of these redistributed electrons using angle resolving electron spectroscopy and modeling the results with the strong-field approximation, this scheme allows to unambiguously determine the absolute degree of circular polarization of any pulsed, ultraintense XUV or X-ray laser source.

Circular dichroism measurements at an x-ray free-electron laser with polarization control

Science.gov (United States)

Hartmann, G.; Lindahl, A. O.; Knie, A.; Hartmann, N.; Lutman, A. A.; MacArthur, J. P.; Shevchuk, I.; Buck, J.; Galler, A.; Glownia, J. M.; Helml, W.; Huang, Z.; Kabachnik, N. M.; Kazansky, A. K.; Liu, J.; Marinelli, A.; Mazza, T.; Nuhn, H.-D.; Walter, P.; Viefhaus, J.; Meyer, M.; Moeller, S.; Coffee, R. N.; Ilchen, M.

2016-08-01

A non-destructive diagnostic method for the characterization of circularly polarized, ultraintense, short wavelength free-electron laser (FEL) light is presented. The recently installed Delta undulator at the LCLS (Linac Coherent Light Source) at SLAC National Accelerator Laboratory (USA) was used as showcase for this diagnostic scheme. By applying a combined two-color, multi-photon experiment with polarization control, the degree of circular polarization of the Delta undulator has been determined. Towards this goal, an oriented electronic state in the continuum was created by non-resonant ionization of the O2 1s core shell with circularly polarized FEL pulses at hν ≃ 700 eV. An also circularly polarized, highly intense UV laser pulse with hν ≃ 3.1 eV was temporally and spatially overlapped, causing the photoelectrons to redistribute into so-called sidebands that are energetically separated by the photon energy of the UV laser. By determining the circular dichroism of these redistributed electrons using angle resolving electron spectroscopy and modeling the results with the strong-field approximation, this scheme allows to unambiguously determine the absolute degree of circular polarization of any pulsed, ultraintense XUV or X-ray laser source.

Scaling of the L2,3 circular magnetic x-ray dichroism of Fe nitrides

International Nuclear Information System (INIS)

Alouani, M.; Wills, J.M.; Wilkins, J.W.

1998-01-01

We have implemented the calculation of the x-ray-absorption cross section for left- and right-circularly polarized x-ray beams within the local-density approximation by means of our all-electron full-relativistic and spin-polarized full-potential linear muffin-tin orbital method. We show that the L 2,3 circular magnetic x-ray dichroism of Fe, Fe 3 N, and Fe 4 N compounds scales to a single curve when divided by the local magnetic moment. Sum rules determine the spin and orbital magnetic moment of iron atoms in these ordered iron nitrides. copyright 1998 The American Physical Society

Probing electronic coupling between adenine bases in RNA strands from synchrotron radiation circular dichroism experiments

DEFF Research Database (Denmark)

Nielsen, Lisbeth Munksgård; Hoffmann, Søren Vrønning; Nielsen, Steen Brøndsted

2012-01-01

Circular dichroism spectra (176–330 nm) of RNA adenine oligomers, (rA)n (n = 1–10, 12, 15, and 20), reveal electronic coupling between two bases in short strands. The number of interacting bases in long strands is more and larger than that reported previously for the corresponding DNA strands....

Measurement of electron-spin transports in GaAs quantum wells using a transmission-grating-sampled circular dichroism absorption spectroscopy

International Nuclear Information System (INIS)

Yu, Hua-Liang; Fang, Shaoyin; Wen, Jinhui; Lai, Tianshu

2014-01-01

A transmission-grating-sampled circular dichroism absorption spectroscopy (TGS-CDAS) and its theoretical model are developed sensitively to measure decay dynamics of a transient spin grating (TSG). A binary transmission grating with the same period as TSG is set behind TSG. It allows only a same small part of each period in TSG measured by circular dichroism absorption effect of a probe. In this way, the zero average of spin-dependent effects measured over a whole period in TSG is avoided so that TGS-CDAS has a high sensitivity to spin evolution in TSG. Spin transport experiments are performed on GaAs/AlGaAs quantum wells. Experimental results prove the feasibility and reliability of TGS-CDAS

X-ray magnetic circular dichroism and hard X-ray photoelectron spectroscopy of tetragonal Mn72Ge28 epitaxial thin film

Science.gov (United States)

Kim, Jinhyeok; Mizuguchi, Masaki; Inami, Nobuhito; Ueno, Tetsuro; Ueda, Shigenori; Takanashi, Koki

2018-04-01

An epitaxially grown Mn72Ge28 film with a tetragonal crystal structure was fabricated. It was clarified that the film had a perpendicular magnetization and a high perpendicular magnetic anisotropy energy of 14.3 Merg/cm3. The electronic structure was investigated by X-ray magnetic circular dichroism and hard X-ray photoelectron spectroscopy. The obtained X-ray magnetic circular dichroism spectrum revealed that the Mn orbital magnetic moment governed the magnetocrystalline anisotropy of the Mn72Ge28 film. A doublet structure was observed for the Mn 2p3/2 peak of hard X-ray photoelectron spectrum, indicating the spin exchange interaction between the 2p core-hole and 3d valence electrons.

Circular Dichroism of G-Quadruplex: A Laboratory Experiment for the Study of Topology and Ligand Binding

Science.gov (United States)

Carvalho, Josue´; Queiroz, João A.; Cruz, Carla

2017-01-01

Circular dichroism (CD) has emerged as one of the standard biophysical techniques for the study of guaninequadruplex (G4) folding, cation effect, and ligand binding. The utility of this technique is based on its robustness, ease of use, and requirement of only small quantities of nucleic acid. This experiment is also extendable to the classroom…

Sensing site-specific structural characteristics and chirality using vibrational circular dichroism of isotope labeled peptides.

Science.gov (United States)

Keiderling, Timothy A

2017-12-01

Isotope labeling has a long history in chemistry as a tool for probing structure, offering enhanced sensitivity, or enabling site selection with a wide range of spectroscopic tools. Chirality sensitive methods such as electronic circular dichroism are global structural tools and have intrinsically low resolution. Consequently, they are generally insensitive to modifications to enhance site selectivity. The use of isotope labeling to modify vibrational spectra with unique resolvable frequency shifts can provide useful site-specific sensitivity, and these methods have been recently more widely expanded in biopolymer studies. While the spectral shifts resulting from changes in isotopic mass can provide resolution of modes from specific parts of the molecule and can allow detection of local change in structure with perturbation, these shifts alone do not directly indicate structure or chirality. With vibrational circular dichroism (VCD), the shifted bands and their resultant sign patterns can be used to indicate local conformations in labeled biopolymers, particularly if multiple labels are used and if their coupling is theoretically modeled. This mini-review discusses selected examples of the use of labeling specific amides in peptides to develop local structural insight with VCD spectra. © 2017 Wiley Periodicals, Inc.

Circular magnetic dichroism of the Fa center adsorption in KCl doped with Li and Na

International Nuclear Information System (INIS)

Baldacchini, G.; Botti, S.; Grassano, U.M.

1990-01-01

The spin-orbit structure of F A in KCl:Li and KCl:Na have been studied by means of the magnetic circular dichroism. Due to their C 4V , symmetry the F A centers have two different spin-orbit parameters, Δ * and Δ * , which only in the KCl:Li case follow the relation: Δ * F A centers have been determined using the method of moment

Synthesis and vibrational circular dichroism of enantiopure chiral oxorhenium(V) complexes containing the hydrotris(1-pyrazolyl)borate ligand

DEFF Research Database (Denmark)

Lassen, Peter Rygaard

2006-01-01

The infrared and vibrational circular dichroism (VCD) spectra of six chiral oxorhenium(V) complexes, bearing a hydrotris(1-pyrazolyl)borate (Tp) ligand, have been investigated. These complexes are promising candidates for observation of parity violation (symmetry breaking due to the weak nuclear...

Soft x-ray circular dichroism of biomolecules

International Nuclear Information System (INIS)

Nakagawa, Kazumichi; Tanaka, Makoto; Agui, Akane

2005-01-01

We succeeded to observe natural circular dichroism NCD for biomolecules in soft X-ray region for the first time. Evaporated films of amino acids, phenylalanine (phe) and serine (ser) were prepared in vacuum with the thickness of about 300 nm. Measurement was carried out at the soft X-ray undulator beamline BL23SU of the Spring-8, where left- and right-circularly polarized light (LCPL and RCPL) was available from an APPLE-2 undulator. Difference spectra DA(hν) was plotted as a function of photon energy hν of soft X-ray to be the difference between absorption coefficient A L for LCPL and absorption coefficient A R for RCPL, namely, DA(hν) ≡ A L (hν) - A R (hν). Values of A L and A R were determined by means of the photoelectric drain current measurement. In the DA(hν) spectra for L-phe films, negative peak was observed at 407 eV. On the contrary, for D-phe films, positive peak was observed at 407 eV with the same magnitude but opposite sign. Moreover, no signal was observed for racemic phenylalanine (DL-phe). In the wavelength region of visible to ultraviolet, there is well-known general law in which NCD signals for D- and L-enantiomers are the same magnitude but opposite sign and racemic compound does not show NCD spectra. Characteristic features in DA(hν) spectra of the L-phe, D-phe and DL-phe were of good agreement with this well-known general law. Based on this good agreement, we concluded that peaks at 407 eV in the DA(hν) spectra are true NCD peaks. For ser films, we assigned peaks at 540 eV and 548 eV to be NCD peaks in the same manner. We hope that our first observation of NCD for biomolecules at soft X-ray region will open new science and technologies such as basic science including elucidation of fundamental mechanism of NCD and application to manipulate biomolecules using circularly polarized soft X-ray beams. (author)

Origin of DNA-Induced Circular Dichroism in a Minor-Groove Binder.

Science.gov (United States)

Holmgaard List, Nanna; Knoops, Jérémie; Rubio-Magnieto, Jenifer; Idé, Julien; Beljonne, David; Norman, Patrick; Surin, Mathieu; Linares, Mathieu

2017-10-25

Induced circular dichroism (ICD) of DNA-binding ligands is well known to be strongly influenced by the specific mode of binding, but the relative importance of the possible mechanisms has remained undetermined. With a combination of molecular dynamics simulations, CD response calculations, and experiments on an AT-sequence, we show that the ICD of minor-groove-bound 4',6-diamidino-2-phenylindole (DAPI) originates from an intricate interplay between the chiral imprint of DNA, off-resonant excitonic coupling to nucleobases, charge-transfer, and resonant excitonic coupling between DAPIs. The significant contributions from charge-transfer and the chiral imprint to the ICD demonstrate the inadequacy of a standard Frenkel exciton theory of the DAPI-DNA interactions.

Linear and circular dichroism in angle resolved Fe 3p photomission. Revision 1

International Nuclear Information System (INIS)

Tamura, E.; Waddill, G.D.; Tobin, J.G.; Sterne, P.A.

1994-01-01

Using a recently developed spin-polarized, fully relativistic, multiple scattering approach based on the layer KKR Green function method, we have reproduced the Fe 3p angle-resolved soft x-ray photoemission spectra and analyzed the associated large magnetic dichroism effects for excitation with both linearly and circularly polarized light. Comparison between theory and experiment yields a spin-orbit splitting of 1.0--1.2 eV and an exchange splitting of 0.9-- 1.0 eV for Fe 3p. These values are 50--100% larger than those hitherto obtained experimentally

Effect of Coulomb interaction on the X-ray magnetic circular dichroism spin sum rule in rare earths

NARCIS (Netherlands)

Teramura, Y; Tanaka, A; Thole, BT; Jo, T

A deviation from the spin sum rule, which relates the integrated intensity of the X-ray magnetic circular dichroism (MCD) signal to the expectation value of the spin operator S-z ((S-z)), is numerically calculated in the case of the 3d --> 4f absorption for rare earths from the trivalent Ce to Tm.

A solid-state dedicated circularly polarized luminescence spectrophotometer: Development and application.

Science.gov (United States)

Harada, Takunori; Hayakawa, Hiroshi; Watanabe, Masayuki; Takamoto, Makoto

2016-07-01

A new solid-state dedicated circularly polarized luminescence (CPL) instrument (CPL-200CD) was successfully developed for measuring true CPL spectra for optically anisotropic samples on the basis of the Stokes-Mueller matrix approach. Electric components newly installed in the CPL-200CD include a pulse motor-driven sample rotation holder and a 100 kHz lock-in amplifier to achieve the linearly polarized luminescence measurement, which is essential for obtaining the true CPL signal for optically anisotropic samples. An acquisition approach devised for solid-state CPL analysis reduces the measurement times for a data set by ca. 98% compared with the time required in our previous method. As a result, the developed approach is very effective for samples susceptible to light-induced degradation. The theory and implementation of the method are described, and examples of its application to a CPL sample with macroscopic anisotropies are provided. An important advantage of the developed instrument is its ability to obtain molecular information for both excited and ground states because circular dichroism measurements can be performed by switching the monochromatic light to white light without rearrangement of the sample.

MICROFLUIDIC MIXERS FOR THE INVESTIGATION OF PROTEIN FOLDING USING SYNCHROTRON RADIATION CIRCULAR DICHROISM SPECTROSCOPY

International Nuclear Information System (INIS)

Kane, A; Hertzog, D; Baumgartel, P; Lengefeld, J; Horsley, D; Schuler, B; Bakajin, O

2006-01-01

The purpose of this study is to design, fabricate and optimize microfluidic mixers to investigate the kinetics of protein secondary structure formation with Synchrotron Radiation Circular Dichroism (SRCD) spectroscopy. The mixers are designed to rapidly initiate protein folding reaction through the dilution of denaturant. The devices are fabricated out of fused silica, so that they are transparent in the UV. We present characterization of mixing in the fabricated devices, as well as the initial SRCD data on proteins inside the mixers

Crystal field multiplet calculations and the Magnetic circular dichroism of CrO2 in Resonant inelastic Xray scattering

NARCIS (Netherlands)

Zimmermann, P.

2018-01-01

X-ray spectroscopy is an effective tool to investigate the properties of a broad range of systems. With the advent of modern light sources and high resolution detection techniques, the X-ray Magnetic Circular Dichroism has since its early days evolved into a powerful method to study the magnetic

Enhanced Circular Dichroism of Gold Bilayered Slit Arrays Embedded with Rectangular Holes.

Science.gov (United States)

Zhang, Hao; Wang, Yongkai; Luo, Lina; Wang, Haiqing; Zhang, Zhongyue

2017-01-01

Gold bilayered slit arrays with rectangular holes embedded into the metal surface are designed to enhance the circular dichroism (CD) effect of gold bilayered slit arrays. The rectangular holes in these arrays block electric currents and generate localized surface plasmons around these holes, thereby strengthening the CD effect. The CD enhancement factor depends strongly on the rotational angle and the structural parameters of the rectangular holes; this factor can be enhanced further by drilling two additional rectangular holes into the metal surfaces of the arrays. These results help facilitate the design of chiral structures to produce a strong CD effect and large electric fields.

Measuring circular dichroism in a capillary cell using the b23 synchrotron radiation CD beamline at diamond light source.

Science.gov (United States)

Jávorfi, Tamás; Hussain, Rohanah; Myatt, Daniel; Siligardi, Giuliano

2010-01-01

Synchrotron radiation circular dichroism (SRCD) is a well-established method in structural biology. The first UV-VIS beamline dedicated to circular dichroism at Diamond Light Source, a third generation synchrotron facility in South Oxfordshire, has recently become operational and it is now available for the user community. Herein we present an important application of SRCD: the CD measurement of protein solutions in fused silica rectangular capillary cells. This was achieved without the use of any lens between the photoelastic modulator and the photomultiplier tube detectors by exploiting the high photon flux of the collimated beam that can be as little as half a millimeter squared. Measures to minimize or eliminate vacuum-UV protein denaturation effects are discussed. The CD spectra measured in capillaries is a proof of principle to address CD measurements in microdevice systems using the new B23 SRCD beamline. © 2010 Wiley-Liss, Inc.

Interpretation of magnetic circular dichroism of X-ray emission spectra

International Nuclear Information System (INIS)

Takayama, Yasuhiro; Yoshida, Tetsuo; Nakamura, Satoshi; Sasaki, Naoya; Ishii, Hiroyoshi; Miyahara, Tsuneaki

2006-01-01

We have measured the dependence of the magnetic circular dichroism (MCD) of the X-ray emission spectra (XES) on the temperature and incident angle for a Gd thin film. The energy of the incident photon for the XES was 138.25eV, which corresponded to the resonant excitation to the 8 D 9/2 intermediate state. The dependence of the observed MCD on the temperature and incident angle was quite different from that of the magnetic moment estimated with a SQUID magnetometer. By considering the reflection, saturation effect, self-absorption effect and magnetic anisotropy of the thin film, the agreement of the two behaviors was considerably improved. This result shows that the revisions of the MCD of the XES are extremely important for the quantitative estimation of the magnetic moment from the MCD of the XES. (author)

Magnetic properties of Co/Rh (001) multilayers studied by x-ray magnetic-circular dichroism

Science.gov (United States)

Tomaz, M. A.; Mayo, E.; Lederman, D.; Hallin, E.; Sham, T. K.; O'brien, W. L.; Harp, G. R.

1998-11-01

The layer-averaged magnetic moments of Co and Rh have been measured in sputter deposited Co/Rh (001) multilayer thin films using the x-ray magnetic circular dichroism. The Rh moments were measured at both the L and M absorption edges, where we find that the Rh moment decreases as a function of increasing Rh layer thickness (tRh). The decline of the layer-averaged Rh moment is well described in terms of a simple dilution, implying that the Rh moment is confined to the interfacial region. We find that the Co moment remains largely unaffected, maintaining a bulklike value of 1.7μB in the region preceding the first antiferromagnetic coupling peak where tRh ranges from 0 to 4 Å. We also find, via application of the dichroism sum rules, that the ratio / for Co increases ~10% for this same region. Finally, we contrast the magnetic behavior of the Co/Rh (001) and Fe/Rh (001) multilayer systems.

Ab initio calculations of anharmonic vibrational circular dichroism intensities of trans-2,3-dideuteriooxirane

DEFF Research Database (Denmark)

Bak, KL; Bludsky, O.; Jorgensen, P

1995-01-01

A priori theory is derived for anharmonic calculations of vibrational circular dichroism (VCD). The anharmonic VCD expression is gauge origin independent and reduce to the magnetic field perturbation theory expression in the double-harmonic approximation. The theory has been implemented using...... for the atomic axial tensors and using second-order Moller-Plesset theory for the atomic polar tensors and the force fields, The changes of the vibrational rotatory strengths from anharmonicities are small, and do not explain the previously observed large discrepancies between the double-harmonic results...

Assignment of absolute stereostructures through quantum mechanics electronic and vibrational circular dichroism calculations.

Science.gov (United States)

Dai, Peng; Jiang, Nan; Tan, Ren-Xiang

2016-01-01

Elucidation of absolute configuration of chiral molecules including structurally complex natural products remains a challenging problem in organic chemistry. A reliable method for assigning the absolute stereostructure is to combine the experimental circular dichroism (CD) techniques such as electronic and vibrational CD (ECD and VCD), with quantum mechanics (QM) ECD and VCD calculations. The traditional QM methods as well as their continuing developments make them more applicable with accuracy. Taking some chiral natural products with diverse conformations as examples, this review describes the basic concepts and new developments of QM approaches for ECD and VCD calculations in solution and solid states.

TD-DFT Investigation of the Magnetic Circular Dichroism Spectra of Some Purine and Pyrimidine Bases of Nucleic Acids

DEFF Research Database (Denmark)

Fahleson, Tobias; Kauczor, Joanna; Norman, Patrick

2015-01-01

We present a computational study of the magnetic circular dichroism (MCD) spectra in the 200–300 nm wavelength region of purine and its derivative hypoxanthine, as well as of the pyrimidine bases of nucleic acids uracil, thymine, and cytosine, using the B3LYP and CAM–B3LYP functionals. Solvent...

Circular dichroism measured on single chlorosomal light-harvesting complexes of green photosynthetic bacteria

KAUST Repository

Furumaki, Shu

2012-12-06

We report results on circular dichroism (CD) measured on single immobilized chlorosomes of a triple mutant of green sulfur bacterium Chlorobaculum tepidum. The CD signal is measured by monitoring chlorosomal bacteriochlorphyll c fluorescence excited by alternate left and right circularly polarized laser light with a fixed wavelength of 733 nm. The excitation wavelength is close to a maximum of the negative CD signal of a bulk solution of the same chlorosomes. The average CD dissymmetry parameter obtained from an ensemble of individual chlorosomes was gs = -0.025, with an intrinsic standard deviation (due to variations between individual chlorosomes) of 0.006. The dissymmetry value is about 2.5 times larger than that obtained at the same wavelength in the bulk solution. The difference can be satisfactorily explained by taking into account the orientation factor in the single-chlorosome experiments. The observed distribution of the dissymmetry parameter reflects the well-ordered nature of the mutant chlorosomes. © 2012 American Chemical Society.

Circular dichroism measured on single chlorosomal light-harvesting complexes of green photosynthetic bacteria

KAUST Repository

Furumaki, Shu; Yabiku, Yu; Habuchi, Satoshi; Tsukatani, Yusuke; Bryant, Donald A.; Vá cha, Martin

2012-01-01

We report results on circular dichroism (CD) measured on single immobilized chlorosomes of a triple mutant of green sulfur bacterium Chlorobaculum tepidum. The CD signal is measured by monitoring chlorosomal bacteriochlorphyll c fluorescence excited by alternate left and right circularly polarized laser light with a fixed wavelength of 733 nm. The excitation wavelength is close to a maximum of the negative CD signal of a bulk solution of the same chlorosomes. The average CD dissymmetry parameter obtained from an ensemble of individual chlorosomes was gs = -0.025, with an intrinsic standard deviation (due to variations between individual chlorosomes) of 0.006. The dissymmetry value is about 2.5 times larger than that obtained at the same wavelength in the bulk solution. The difference can be satisfactorily explained by taking into account the orientation factor in the single-chlorosome experiments. The observed distribution of the dissymmetry parameter reflects the well-ordered nature of the mutant chlorosomes. © 2012 American Chemical Society.

Holographic Reconstruction of Photoelectron Diffraction and Its Circular Dichroism for Local Structure Probing

Science.gov (United States)

Matsui, Fumihiko; Matsushita, Tomohiro; Daimon, Hiroshi

2018-06-01

The local atomic structure around a specific element atom can be recorded as a photoelectron diffraction pattern. Forward focusing peaks and diffraction rings around them indicate the directions and distances from the photoelectron emitting atom to the surrounding atoms. The state-of-the-art holography reconstruction algorithm enables us to image the local atomic arrangement around the excited atom in a real space. By using circularly polarized light as an excitation source, the angular momentum transfer from the light to the photoelectron induces parallax shifts in these diffraction patterns. As a result, stereographic images of atomic arrangements are obtained. These diffraction patterns can be used as atomic-site-resolved probes for local electronic structure investigation in combination with spectroscopy techniques. Direct three-dimensional atomic structure visualization and site-specific electronic property analysis methods are reviewed. Furthermore, circular dichroism was also found in valence photoelectron and Auger electron diffraction patterns. The investigation of these new phenomena provides hints for the development of new techniques for local structure probing.

Combining sequence-based prediction methods and circular dichroism and infrared spectroscopic data to improve protein secondary structure determinations

Directory of Open Access Journals (Sweden)

Lees Jonathan G

2008-01-01

Full Text Available Abstract Background A number of sequence-based methods exist for protein secondary structure prediction. Protein secondary structures can also be determined experimentally from circular dichroism, and infrared spectroscopic data using empirical analysis methods. It has been proposed that comparable accuracy can be obtained from sequence-based predictions as from these biophysical measurements. Here we have examined the secondary structure determination accuracies of sequence prediction methods with the empirically determined values from the spectroscopic data on datasets of proteins for which both crystal structures and spectroscopic data are available. Results In this study we show that the sequence prediction methods have accuracies nearly comparable to those of spectroscopic methods. However, we also demonstrate that combining the spectroscopic and sequences techniques produces significant overall improvements in secondary structure determinations. In addition, combining the extra information content available from synchrotron radiation circular dichroism data with sequence methods also shows improvements. Conclusion Combining sequence prediction with experimentally determined spectroscopic methods for protein secondary structure content significantly enhances the accuracy of the overall results obtained.

Intrinsic transmission magnetic circular dichroism spectra of GaMnAs

Science.gov (United States)

Terada, Hiroshi; Ohya, Shinobu; Tanaka, Masaaki

2018-03-01

Transmission magnetic circular dichroism (MCD) spectroscopy has been widely used to reveal the spin-dependent band structure of ferromagnetic semiconductors. In these previous studies, some band pictures have been proposed from the spectral shapes observed in transmission MCD; however, extrinsic signals originating from optical interference have not been appropriately considered. In this study, we calculate the MCD spectra taking into account the optical interference of the layered structure of samples and show that the spectral shape of MCD is strongly influenced by optical interference. To correctly understand the transmission MCD, we also calculate the intrinsic MCD spectra of GaMnAs that are not influenced by the optical interference. The spectral shape of the intrinsic MCD can be explained by the characteristic band structure of GaMnAs, that is, the spin-polarized valence band and the impurity band existing above the valence band top.

Interaction of fisetin with human serum albumin by fluorescence, circular dichroism spectroscopy and DFT calculations: binding parameters and conformational changes

Energy Technology Data Exchange (ETDEWEB)

Matei, Iulia; Ionescu, Sorana [Department of Physical Chemistry, Faculty of Chemistry, University of Bucharest, Bd. Regina Elisabeta 4-12, 030018 Bucharest (Romania); Hillebrand, Mihaela, E-mail: mihh@gw-chimie.math.unibuc.ro [Department of Physical Chemistry, Faculty of Chemistry, University of Bucharest, Bd. Regina Elisabeta 4-12, 030018 Bucharest (Romania)

2011-08-15

The interaction between fisetin, an antioxidant and neuroprotective flavonoid, and human serum albumin (HSA) is investigated by means of fluorescence (steady-state, synchronous, time-resolved) and circular dichroism (CD) spectroscopy. The formation of a 1:1 complex with a constant of about 10{sup 5} M{sup -1} was evidenced. Foerster's resonance energy transfer and competitive binding with site markers warfarin and ibuprofen were considered and discussed. Changes in the CD band of HSA indicate a decrease in the {alpha}-helix content upon binding. An induced CD signal for bound fisetin was observed and rationalized in terms of density functional theory calculations. - Highlights: > Fisetin-BSA system was studied by fluorescence spectroscopy. > Binding parameters, association constant and number of sites were estimated. > Binding site of fisetin was identified by competitive experiments. > Conformational changes in HSA and fisetin were evidenced by circular dichroism. > TDDFT calculated CD spectra supported the experimental data.

Determination of the absolute configurations of natural products via density functional theory calculations of optical rotation, electronic circular dichroism, and vibrational circular dichroism: the cytotoxic sesquiterpene natural products quadrone, suberosenone, suberosanone, and suberosenol A acetate.

Science.gov (United States)

Stephens, P J; McCann, D M; Devlin, F J; Smith, A B

2006-07-01

The determination of the absolute configurations (ACs) of chiral molecules using the chiroptical techniques of optical rotation (OR), electronic circular dichroism (ECD), and vibrational circular dichroism (VCD) has been revolutionized by the development of density functional theory (DFT) methods for the prediction of these properties. Here, we demonstrate the significance of these advances for the stereochemical characterization of natural products. Time-dependent DFT (TDDFT) calculations of the specific rotations, [alpha](D), of four cytotoxic natural products, quadrone (1), suberosenone (2), suberosanone (3), and suberosenol A acetate (4), are used to assign their ACs. TDDFT calculations of the ECD of 1 are used to assign its AC. The VCD spectrum of 1 is reported and also used, together with DFT calculations, to assign its AC. The ACs of 1 derived from its [alpha](D), ECD, and VCD are identical and in agreement with the AC previously determined via total synthesis. The previously undetermined ACs of 2-4, derived from their [alpha](D) values, have absolute configurations of their tricyclic cores identical to that of 1. Further studies of the ACs of these molecules using ECD and, especially, VCD are recommended to establish more definitively this finding. Our studies of the OR, ECD, and VCD of quadrone are the first to utilize DFT calculations of all three properties for the determination of the AC of a chiral natural product molecule.

Predicting near-UV electronic circular dichroism in nucleosomal DNA by means of DFT response theory.

Science.gov (United States)

Norman, Patrick; Parello, Joseph; Polavarapu, Prasad L; Linares, Mathieu

2015-09-14

It is demonstrated that time-dependent density functional theory (DFT) calculations can accurately predict changes in near-UV electronic circular dichroism (ECD) spectra of DNA as the structure is altered from the linear (free) B-DNA form to the supercoiled N-DNA form found in nucleosome core particles. At the DFT/B3LYP level of theory, the ECD signal response is reduced by a factor of 6.7 in going from the B-DNA to the N-DNA form, and it is illustrated how more than 90% of the individual base-pair dimers contribute to this strong hypochromic effect. Of the several inter-base pair parameters, an increase in twist angles is identified as to strongly contribute to a reduced ellipticity. The present work provides first evidence that first-principles calculations can elucidate changes in DNA dichroism due to the supramolecular organization of the nucleoprotein particle and associates these changes with the local structural features of nucleosomal DNA.

Structure and Absolute Configuration of Nyasol and Hinokiresinol via Synthesis and Vibrational Circular Dichroism Spectroscopy

DEFF Research Database (Denmark)

Lassen, Peter Rygaard

2005-01-01

The absolute configuration of the norlignan (+)-nyasol was determined to be S by comparison of the experimental vibrational circular dichroism data with first-principle calculations taking into account the eight lowest energy conformations. The established absolute configuration of (+)-nyasol...... enables establishment of the absolute configuration of (-)-hinokiresinol, which is concluded to be S. A total synthesis and resolution of hinokiresinol has been performed to resolve the conflicting reports of the coupling constant of the vinylic protons of the disubstituted double bond in this molecule...

Interaction of fisetin with human serum albumin by fluorescence, circular dichroism spectroscopy and DFT calculations: binding parameters and conformational changes

International Nuclear Information System (INIS)

Matei, Iulia; Ionescu, Sorana; Hillebrand, Mihaela

2011-01-01

The interaction between fisetin, an antioxidant and neuroprotective flavonoid, and human serum albumin (HSA) is investigated by means of fluorescence (steady-state, synchronous, time-resolved) and circular dichroism (CD) spectroscopy. The formation of a 1:1 complex with a constant of about 10 5 M -1 was evidenced. Foerster's resonance energy transfer and competitive binding with site markers warfarin and ibuprofen were considered and discussed. Changes in the CD band of HSA indicate a decrease in the α-helix content upon binding. An induced CD signal for bound fisetin was observed and rationalized in terms of density functional theory calculations. - Highlights: → Fisetin-BSA system was studied by fluorescence spectroscopy. → Binding parameters, association constant and number of sites were estimated. → Binding site of fisetin was identified by competitive experiments. → Conformational changes in HSA and fisetin were evidenced by circular dichroism. → TDDFT calculated CD spectra supported the experimental data.

X-ray magnetic circular dichroism used to image magnetic domains

CERN Document Server

Fischer, P; Kalchgruber, R; Schütz, G M; Schmahl, G; Guttmann, P; Bayreuther, G

1999-01-01

A new technique to image magnetic domain structures has been established by the combination of the high resolution transmission X- ray microscope (TXM) at BESSY I based on the zone plate technique with the X-ray magnetic circular $9 dichroism (X-MCD) providing a huge magnetic contrast. A lateral spatial resolution down to 30 nm could be achieved. Basic features of X-MCD are the inherent element- specificity and the potential to gain information on the local spin $9 and orbital moments of the absorbing species applying magneto-optical sum rules. Key results at the Fe L/sub 3,2/ edges of Fe in a layered GdFe system and at the Co L/sub 3/ edge of a PtCo layered system demonstrate the potential of $9 this microscopy. The images can be recorded in varying magnetic fields which allows to study the evolution of magnetic domains within a complete hysteresis loop. (8 refs).

Fe/Rh (100) multilayer magnetism probed by x-ray magnetic circular dichroism

Science.gov (United States)

Tomaz, M. A.; Ingram, D. C.; Harp, G. R.; Lederman, D.; Mayo, E.; O'brien, W. L.

1997-09-01

We report the layer-averaged magnetic moments of both Fe and Rh in sputtered Fe/Rh (100) multilayer thin films as measured by x-ray magnetic circular dichroism. We observe two distinct regimes in these films. The first is characterized by Rh moments of at least 1μB, Fe moments enhanced as much as 30% above bulk, and a bct crystal structure. The second regime is distinguished by sharp declines of both Fe and Rh moments accompanied by a transition to an fct crystal lattice. The demarcation between the two regions is identified as the layer thickness for which both bct and fct phases first coexist, which we term the critical thickness tcrit. We attribute the change in magnetic behavior to the structural transformation.

Magnetic circular dichroism study of electron-irradiation induced defects in InP

International Nuclear Information System (INIS)

Gislason, H.P.

1989-01-01

A strong magnetic circular dichroism (MCD) absorption band centered at 1.07 eV in electron irradiated InP is reported. Temperature and magnetic field dependence of the signal reveal that the centre giving rise to this band is a spin triplet. By simulating neutral and reverse bias conditions of junction measurements through a careful choice of irradiation dose and starting material, the MCD band is shown to have an annealing behaviour closely resembling that of the majority carrier traps which control the Fermi level position in n- and p-type InP. The 1.07 eV MCD band represents the first magneto-optical signal connected with this family of complex irradiation-induced defects in InP. (author) 19 refs., 5 figs., 1 tab

Relativistic effects on magnetic circular dichroism studied by GUHF/SECI method

Science.gov (United States)

Honda, Y.; Hada, M.; Ehara, M.; Nakatsuji, H.; Downing, J.; Michl, J.

2002-04-01

Quasi-relativistic formulation of the Magnetic circular dichroism (MCD) Faraday terms are presented using the generalized unrestricted Hartree-Fock (GUHF)/single excitation configuration interaction (SECI) method combined with the finite perturbation method and applied to the MCD of the three n-σ ∗ states ( 3Q1, 3Q0, 1Q1) of CH 3I. The Faraday B term for the 1Q1 state was 0.1976( Debye) 2( Bohr magneton )/(10 3 cm-1) in the non-relativistic theory, but was dramatically improved by the relativistic effect and became 0.0184 in agreement with the experimental values, 0.014 and 0.0257. This change was mainly due to the one-electron spin-orbit (SO1) term rather than the spin-free relativistic (SFR) and the two-electron spin-orbit (SO2) terms.

Sizeable magnetic circular dichroism of artificially precipitated Co clusters in amorphous carbon

Directory of Open Access Journals (Sweden)

H. S. Hsu

2012-09-01

Full Text Available This study examines sizeable magnetic circular dichroism (MCD in Co(20%-doped amorphous carbon (a-C films. While as-grown films exhibit a non-detectable MCD signal, films that undergo rapid thermal annealing (RTA at 600°C in a vacuum yield broad MCD spectra with a large amplitude of ∼3.9 × 104 deg/cm in saturation field 0.78 T at the σ-σ* gap transition (∼5.5 eV. In such films after RTA, the metastable Co-C bonding is decomposed and suitable Co nanoparticles/a-C interfaces are thus formed. Our results indicate that the large change in MCD is contributed from Co nanoparticles and associated with the spin-dependent electronic structure at the Co/a-C interfaces.

Quantitatively analyzing the mechanism of giant circular dichroism in extrinsic plasmonic chiral nanostructures by tracking the interplay of electric and magnetic dipoles.

Science.gov (United States)

Hu, Li; Tian, Xiaorui; Huang, Yingzhou; Fang, Liang; Fang, Yurui

2016-02-14

Plasmonic chirality has drawn much attention because of tunable circular dichroism (CD) and the enhancement for chiral molecule signals. Although various mechanisms have been proposed to explain the plasmonic CD, a quantitative explanation like the ab initio mechanism for chiral molecules, is still unavailable. In this study, a mechanism similar to the mechanisms associated with chiral molecules was analyzed. The giant extrinsic circular dichroism of a plasmonic splitting rectangle ring was quantitatively investigated from a theoretical standpoint. The interplay of the electric and magnetic modes of the meta-structure is proposed to explain the giant CD. We analyzed the interplay using both an analytical coupled electric-magnetic dipole model and a finite element method model. The surface charge distributions showed that the circular current yielded by the splitting rectangle ring causes the ring to behave like a magneton at some resonant modes, which then interact with the electric modes, resulting in a mixing of the two types of modes. The strong interplay of the two mode types is primarily responsible for the giant CD. The analysis of the chiral near-field of the structure shows potential applications for chiral molecule sensing.

Fano resonance assisting plasmonic circular dichroism from nanorice heterodimers for extrinsic chirality

Science.gov (United States)

Hu, Li; Huang, Yingzhou; Fang, Liang; Chen, Guo; Wei, Hua; Fang, Yurui

2015-11-01

In this work, the circular dichroisms (CD) of nanorice heterodimers consisting of two parallel arranged nanorices with the same size but different materials are investigated theoretically. Symmetry-breaking is introduced by using different materials and oblique incidence to achieve strong CD at the vicinity of Fano resonance peaks. We demonstrate that all Au-Ag heterodimers exhibit multipolar Fano resonances and strong CD effect. A simple quantitative analysis shows that the structure with larger Fano asymmetry factor has stronger CD. The intensity and peak positions of the CD effect can be flexibly tuned in a large range by changing particle size, shape, the inter-particle distance and surroundings. Furthermore, CD spectra exhibit high sensitivity to ambient medium in visible and near infrared regions. Our results here are beneficial for the design and application of high sensitive CD sensors and other related fields.

Chirality sensing of bioactive compounds with amino alcohol unit via circular dichroism.

Science.gov (United States)

Górecki, Marcin; Groszek, Grażyna; Frelek, Jadwiga

2017-10-01

The aim of the present work was to test various chiroptical techniques, including in particular the in situ dirhodium methodology, to assign the absolute configuration of 1,2- and 1,3-amino alcohols. As models, we selected mainly compounds that have both an additional strongly absorbing and interfering chromophoric system and application in medicinal chemistry. Determination of the absolute configuration (AC) of the tested molecules such as cinchona alkaloids, Tamiflu, and others was carried out using a combination of electronic and vibrational circular dichroism (ECD, VCD) spectroscopy. It has been demonstrated that both 1,2- and 1,3-aminol moieties are subject to the same sector rule correlating stereostructure of formed Rh 2 -complex with chiroptical properties, and that the changes in the position of the stereogenic center do not affect its proper use. © 2017 Wiley Periodicals, Inc.

Direct surface magnetometry with photoemission magnetic x-ray dichroism

Energy Technology Data Exchange (ETDEWEB)

Tobin, J.G.; Goodman, K.W. [Lawrence Berkeley National Lab., CA (United States); Schumann, F.O. [Pennsylvania State Univ., University Park, PA (United States)] [and others

1997-04-01

Element specific surface magnetometry remains a central goal of synchrotron radiation based studies of nanomagnetic structures. One appealing possibility is the combination of x-ray absorption dichroism measurements and the theoretical framework provided by the {open_quotes}sum rules.{close_quotes} Unfortunately, sum rule analysis are hampered by several limitations including delocalization of the final state, multi-electronic phenomena and the presence of surface dipoles. An alternative experiment, Magnetic X-Ray Dichroism in Photoelectron Spectroscopy, holds out promise based upon its elemental specificity, surface sensitivity and high resolution. Computational simulations by Tamura et al. demonstrated the relationship between exchange and spin orbit splittings and experimental data of linear and circular dichroisms. Now the authors have developed an analytical framework which allows for the direct extraction of core level exchange splittings from circular and linear dichroic photoemission data. By extending a model initially proposed by Venus, it is possible to show a linear relation between normalized dichroism peaks in the experimental data and the underlying exchange splitting. Since it is reasonable to expect that exchange splittings and magnetic moments track together, this measurement thus becomes a powerful new tool for direct surface magnetometry, without recourse to time consuming and difficult spectral simulations. The theoretical derivation will be supported by high resolution linear and circular dichroism data collected at the Spectromicroscopy Facility of the Advanced Light Source.

Irreversible denaturation of maltodextrin glucosidase studied by differential scanning calorimetry, circular dichroism, and turbidity measurements.

Science.gov (United States)

Goyal, Megha; Chaudhuri, Tapan K; Kuwajima, Kunihiro

2014-01-01

Thermal denaturation of Escherichia coli maltodextrin glucosidase was studied by differential scanning calorimetry, circular dichroism (230 nm), and UV-absorption measurements (340 nm), which were respectively used to monitor heat absorption, conformational unfolding, and the production of solution turbidity. The denaturation was irreversible, and the thermal transition recorded at scan rates of 0.5-1.5 K/min was significantly scan-rate dependent, indicating that the thermal denaturation was kinetically controlled. The absence of a protein-concentration effect on the thermal transition indicated that the denaturation was rate-limited by a mono-molecular process. From the analysis of the calorimetric thermograms, a one-step irreversible model well represented the thermal denaturation of the protein. The calorimetrically observed thermal transitions showed excellent coincidence with the turbidity transitions monitored by UV-absorption as well as with the unfolding transitions monitored by circular dichroism. The thermal denaturation of the protein was thus rate-limited by conformational unfolding, which was followed by a rapid irreversible formation of aggregates that produced the solution turbidity. It is thus important to note that the absence of the protein-concentration effect on the irreversible thermal denaturation does not necessarily means the absence of protein aggregation itself. The turbidity measurements together with differential scanning calorimetry in the irreversible thermal denaturation of the protein provided a very effective approach for understanding the mechanisms of the irreversible denaturation. The Arrhenius-equation parameters obtained from analysis of the thermal denaturation were compared with those of other proteins that have been reported to show the one-step irreversible thermal denaturation. Maltodextrin glucosidase had sufficiently high kinetic stability with a half-life of 68 days at a physiological temperature (37°C).

Upper limits for the circular dichroism for the C 1s and O 1s core excitation of methyl oxirane

International Nuclear Information System (INIS)

Pruemper, G; Lischke, T; Fukuzawa, H; Reinkoester, A; Ueda, K

2007-01-01

The circular dichroism (CD) in the total and partial ion yields of methyl-oxirane C 3 H 6 O was measured at the C 1s and O 1s edges. The difference of the response of the chiral molecule to circularly polarized light with opposite handedness was found to be less than 0.2% for the total ion yield and less than 0.5% for the partial ion yield. Additionally we tried to find a dipole allowed molecular orientation CD effect by analysing the fragmentation in the forward and backward direction. For this effect we found an upper limit of 1-2% for all abundant ionic fragments

Energy-loss magnetic chiral dichroism (EMCD): magnetic chiral dichroism in the electron microscope

Czech Academy of Sciences Publication Activity Database

Rubino, S.; Schattschneider, P.; Stöger-Pollach, M.; Hébert, S.; Rusz, Ján; Calmels, L.; Warot-Fonrose, B.; Houdellier, F.; Serin, V.; Novák, Pavel

2008-01-01

Roč. 23, č. 10 (2008), s. 2582-2590 ISSN 0884-2914 EU Projects: European Commission(XE) 508971 - CHIRALTEM Institutional research plan: CEZ:AV0Z10100521 Keywords : magnetic circular dichroism * transmission electron microscopy Subject RIV: BM - Solid Matter Physics ; Magnetism Impact factor: 1.743, year: 2008

Stokes-Mueller matrix polarimetry technique for circular dichroism/birefringence sensing with scattering effects.

Science.gov (United States)

Phan, Quoc-Hung; Lo, Yu-Lung

2017-04-01

A surface plasmon resonance (SPR)-enhanced method is proposed for measuring the circular dichroism (CD), circular birefringence (CB), and degree of polarization (DOP) of turbid media using a Stokes–Mueller matrix polarimetry technique. The validity of the analytical model is confirmed by means of numerical simulations. The simulation results show that the proposed detection method enables the CD and CB properties to be measured with a resolution of 10 ? 4 refractive index unit (RIU) and 10 ? 5 ?? RIU , respectively, for refractive indices in the range of 1.3 to 1.4. The practical feasibility of the proposed method is demonstrated by detecting the CB/CD/DOP properties of glucose–chlorophyllin compound samples containing polystyrene microspheres. It is shown that the extracted CB value decreases linearly with the glucose concentration, while the extracted CD value increases linearly with the chlorophyllin concentration. However, the DOP is insensitive to both the glucose concentration and the chlorophyllin concentration. Consequently, the potential of the proposed SPR-enhanced Stokes–Mueller matrix polarimetry method for high-resolution CB/CD/DOP detection is confirmed. Notably, in contrast to conventional SPR techniques designed to detect relative refractive index changes, the SPR technique proposed in the present study allows absolute measurements of the optical properties (CB/CD/DOP) to be obtained.

Tight beta-turns in peptides. DFT-based study of infrared absorption and vibrational circular dichroism for various conformers including solvent effects

Czech Academy of Sciences Publication Activity Database

Kim, J.; Kapitán, Josef; Lakhani, A.; Bouř, Petr; Keiderling, T. A.

2008-01-01

Roč. 119, 1/3 (2008), s. 81-97 ISSN 1432-881X R&D Projects: GA ČR GA203/06/0420 Grant - others:NSF(US) CHE03-16014 Institutional research plan: CEZ:AV0Z40550506 Keywords : peptide beta -turn * density functional theory * infrared absorption * vibrational circular dichroism Subject RIV: CF - Physical ; Theoretical Chemistry Impact factor: 2.370, year: 2008

Optical dichroism: E1-M1 integral relations

International Nuclear Information System (INIS)

Marri, Ivan; Carra, Paolo; Bertoni, C M

2006-01-01

The present paper discusses optical dichroism in noncentrosymmetric systems. The cases of circular and linear polarizations are considered. Integrated spectra are interpreted using effective two-electron operators, which are derived within a localized (atomic) model. As a consequence, our theory is not suitable for quantitative predictions; nevertheless, it identifies microscopic origins of natural, nonreciprocal and Jones' dichroisms

Characterization of Glutaredoxin Fe-S Cluster-Binding Interactions Using Circular Dichroism Spectroscopy.

Science.gov (United States)

Albetel, Angela-Nadia; Outten, Caryn E

2018-01-01

Monothiol glutaredoxins (Grxs) with a conserved Cys-Gly-Phe-Ser (CGFS) active site are iron-sulfur (Fe-S) cluster-binding proteins that interact with a variety of partner proteins and perform crucial roles in iron metabolism including Fe-S cluster transfer, Fe-S cluster repair, and iron signaling. Various analytical and spectroscopic methods are currently being used to monitor and characterize glutaredoxin Fe-S cluster-dependent interactions at the molecular level. The electronic, magnetic, and vibrational properties of the protein-bound Fe-S cluster provide a convenient handle to probe the structure, function, and coordination chemistry of Grx complexes. However, some limitations arise from sample preparation requirements, complexity of individual techniques, or the necessity for combining multiple methods in order to achieve a complete investigation. In this chapter, we focus on the use of UV-visible circular dichroism spectroscopy as a fast and simple initial approach for investigating glutaredoxin Fe-S cluster-dependent interactions. © 2018 Elsevier Inc. All rights reserved.

Laser mass spectrometry with circularly polarized light: circular dichroism of cold molecules in a supersonic gas beam.

Science.gov (United States)

Titze, Katharina; Zollitsch, Tilo; Heiz, Ulrich; Boesl, Ulrich

2014-09-15

An experiment on chiral molecules that combines circular dichroism (CD) spectroscopy, mass-selective detection by laser mass spectrometry (MS), and cooling of molecules by using a supersonic beam is presented. The combination of the former two techniques (CD-laser-MS) is a new method to investigate chiral molecules and is now used by several research groups. Cooling in a supersonic beam supplies a substantial increase in spectroscopic resolution, a feature that has not yet been used in CD spectroscopy. In the experiments reported herein, a large variation in the electronic CD of carbonyl 3-methylcyclopentanone was observed depending on the excited vibrational modes in the n → π* transition. This finding should be of interest for the detection of chiral molecules and for the theoretical understanding of the CD of vibronic bands. It is expected that this effect will show up in other chiral carbonyls because the n → π* transition is typical for the carbonyl group. © 2014 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim.

Vitamin E Circular Dichroism Studies: Insights into Conformational Changes Induced by the Solvent’s Polarity

Directory of Open Access Journals (Sweden)

Drew Marquardt

2016-12-01

Full Text Available We used circular dichroism (CD to study differences in CD spectra between α-, δ-, and methylated-α-tocopherol in solvents with different polarities. CD spectra of the different tocopherol structures differ from each other in intensity and peak locations, which can be attributed to chromanol substitution and the ability to form hydrogen bonds. In addition, each structure was examined in different polarity solvents using the Reichardt index—a measure of the solvent’s ionizing ability, and a direct measurement of solvent–solute interactions. Differences across solvents indicate that hydrogen bonding is a key contributor to CD spectra at 200 nm. These results are a first step in examining the hydrogen bonding abilities of vitamin E in a lipid bilayer.

Gigantic transverse x-ray magnetic circular dichroism in ultrathin Co in Au/Co/Au(001)

Science.gov (United States)

Koide, T.; Mamiya, K.; Asakura, D.; Osatune, Y.; Fujimori, A.; Suzuki, Y.; Katayama, T.; Yuasa, S.

2014-04-01

Transverse-geometry x-ray magnetic circular dichroism (TXMCD) measurements on Au/Co-staircase/Au(001) reveal the orbital origin of intrinsic in-plane magnetic anisotropy A gigantic TXMCD was successfully observed at the Co L3,2 edges for Co thickness (tC0) in the 2-monolayer regime. A TXMCD-sum-rule analysis shows a remarkable enhancement of an orbital-moment anisotropy (Δmorb) and of an in-plane magnetic dipole moment (m||T). Both Δmorb and m||T exhibit close similarity in tCo dependence, reflecting the in-plane magnetic anisotropy These observations evidence that extremely strong, intrinsic, in-plane magnetic anisotropy originates from the anisotropic orbital part of the wave function, dominating the dipole-dipole-interaction-derived, extrinsic, in-plane magnetic anisotropy.

Stability of some Cactaceae proteins based on fluorescence, circular dichroism, and differential scanning calorimetry measurements.

Science.gov (United States)

Gorinstein, S; Zemser, M; Vargas-Albores, F; Ochoa, J L; Paredes-Lopez, O; Scheler, C; Aksu, S; Salnikow, J

1999-02-01

Characterization of three cactus proteins (native and denatured) from Machaerocereus gummosus (Pitahaya agria), Lophocereu schottii (Garambullo), and Cholla opuntia (Cholla), was based on electrophoretic, fluorescence, CD (circular dichroism), DSC (differential scanning calorimetry), and FT-IR (Fourier transform infrared) measurements. The obtained results of intrinsic fluorescence, DSC, and CD were dissimilar for the three species of cactus, providing evidence of differences in secondary and tertiary structures. Cactus proteins may be situated in the following order corresponding to their relative stability: Machaerocereus gummosus (Pitahaya agria) > Cholla opuntia (Cholla) > Lophocereu schottii (Garambullo). Thermodynamic properties of proteins and their changes upon denaturation (temperature of denaturation, enthalphy, and the number of ruptured hydrogen bonds) were correlated with the secondary structure of proteins and disappearance of alpha-helix.

Element selective X-ray magnetic circular and linear dichroisms in ferrimagnetic yttrium iron garnet films

Energy Technology Data Exchange (ETDEWEB)

Rogalev, A. [European Synchrotron Radiation Facility (ESRF), B.P. 220, F-38043 Grenoble Cedex (France); Goulon, J. [European Synchrotron Radiation Facility (ESRF), B.P. 220, F-38043 Grenoble Cedex (France)], E-mail: goulon@esrf.fr; Wilhelm, F. [European Synchrotron Radiation Facility (ESRF), B.P. 220, F-38043 Grenoble Cedex (France); Brouder, Ch. [Institut de Mineralogie et de Physique des Milieux Condenses, UMR-CNRS 7590, Universite Paris VI-VII, 4 place Jussieu, F-75252 Paris Cedex 05 (France); Yaresko, A. [Max Planck Institute for Solid State Research, Heisenbergstrasse 1, 70569 Stuttgart (Germany); Ben Youssef, J.; Indenbom, M.V. [Laboratoire de Magnetisme de Bretagne, CNRS FRE 2697, UFR Sciences et Techniques, F-29328 Brest Cedex (France)

2009-12-15

X-ray magnetic circular dichroism (XMCD) was used to probe the existence of induced magnetic moments in yttrium iron garnet (YIG) films in which yttrium is partly substituted with lanthanum, lutetium or bismuth. Spin polarization of the 4d states of yttrium and of the 5d states of lanthanum or lutetium was clearly demonstrated. Angular momentum resolved d-DOS of yttrium and lanthanun was shown to be split by the crystal field, the two resolved substructures having opposite magnetic polarization. The existence of a weak orbital moment involving the 6p states of bismuth was definitely established with the detection of a small XMCD signal at the Bi M{sub 1}-edge. Difference spectra also enhanced the visibility of subtle changes in the Fe K-edge XMCD spectra of YIG and {l_brace}Y, Bi{r_brace}IG films. Weak natural X-ray linear dichroism signatures were systematically observed with all iron garnet films and with a bulk YIG single crystal cut parallel to the (1 1 1) plane: this proved that, at room temperature, the crystal cannot satisfy all requirements of perfect cubic symmetry (space group: Ia3-bar d), crystal distortions preserving at best trigonal symmetry (R3-bar or R3m). For the first time, a very weak X-ray magnetic linear dichroism (XMLD) was also measured in the iron K-edge pre-peak of YIG and revealed the presence of a tiny electric quadrupole moment in the ground-state charge distribution of iron atoms. Band-structure calculations carried out with fully relativistic LMTO-LSDA methods support our interpretation that ferrimagnetically coupled spins at the iron sites induce a spin polarization of the yttrium d-DOS and reproduce the observed crystal field splitting of the XMCD signal.

Element selective X-ray magnetic circular and linear dichroisms in ferrimagnetic yttrium iron garnet films

International Nuclear Information System (INIS)

Rogalev, A.; Goulon, J.; Wilhelm, F.; Brouder, Ch.; Yaresko, A.; Ben Youssef, J.; Indenbom, M.V.

2009-01-01

X-ray magnetic circular dichroism (XMCD) was used to probe the existence of induced magnetic moments in yttrium iron garnet (YIG) films in which yttrium is partly substituted with lanthanum, lutetium or bismuth. Spin polarization of the 4d states of yttrium and of the 5d states of lanthanum or lutetium was clearly demonstrated. Angular momentum resolved d-DOS of yttrium and lanthanun was shown to be split by the crystal field, the two resolved substructures having opposite magnetic polarization. The existence of a weak orbital moment involving the 6p states of bismuth was definitely established with the detection of a small XMCD signal at the Bi M 1 -edge. Difference spectra also enhanced the visibility of subtle changes in the Fe K-edge XMCD spectra of YIG and {Y, Bi}IG films. Weak natural X-ray linear dichroism signatures were systematically observed with all iron garnet films and with a bulk YIG single crystal cut parallel to the (1 1 1) plane: this proved that, at room temperature, the crystal cannot satisfy all requirements of perfect cubic symmetry (space group: Ia3-bar d), crystal distortions preserving at best trigonal symmetry (R3-bar or R3m). For the first time, a very weak X-ray magnetic linear dichroism (XMLD) was also measured in the iron K-edge pre-peak of YIG and revealed the presence of a tiny electric quadrupole moment in the ground-state charge distribution of iron atoms. Band-structure calculations carried out with fully relativistic LMTO-LSDA methods support our interpretation that ferrimagnetically coupled spins at the iron sites induce a spin polarization of the yttrium d-DOS and reproduce the observed crystal field splitting of the XMCD signal.

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

Science.gov (United States)

Padula, Daniele; Pescitelli, Gennaro

2018-01-09

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

Quantitative magnetic-moment mapping of a permanent-magnet material by X-ray magnetic circular dichroism nano-spectroscopy

Directory of Open Access Journals (Sweden)

Tetsuro Ueno

2017-05-01

Full Text Available We demonstrate the quantitative mapping of magnetic moments in a permanent-magnet material by X-ray magnetic circular dichroism nano-spectroscopy. An SmCo5 specimen was prepared from the bulk material by using a micro-fabrication technique. Scanning transmission X-ray microscopy images were obtained around the Sm M4,5 absorption edges. By applying the magneto-optical sum rules to these images, we obtained quantitative maps of the orbital and spin magnetic moments as well as their ratio. We found that the magnitudes of the orbital and spin magnetic moments and their ratio do not depend on thickness of the specimen.

Dichroism in resonant inelastic soft X-ray scattering

International Nuclear Information System (INIS)

Braicovich, L.

2004-01-01

Full text: The dichroism (and in particular the magnetic dichroism) has emerged in the last decade as a key method in the study of electronic states in solids. This has been largely due to the exploitation of the modern sources of Synchrotron Radiation. This approach has been extensively used in X ray Absorption Spectroscopy i.e. in a first order process giving a straightforward access, trough sum rules, to the ground state properties of the sample. On the other hand the studies of dichroism in second order processes as the photon scattering experiments has been up to now relatively limited probably due to experimental difficulties. This is too bad because, at least in principle, the scattering experiments offer unique opportunities typical of second order processes, beyond the possibilities offered by absorption spectroscopy. This requires specific scattering experiments able to give information that cannot be obtained in the absorption mode. A typical example is the circular magnetic dichroism in resonant inelastic scattering in perpendicular geometry i.e. with the light incident perpendicular to the magnetisation. In this case the circular dichroism in absorption is zero by symmetry while the detection of the scattered photons at an angle breaks the left-right symmetry and allows a dichroism to be observed. The aim of the present talk is to review critically the dichroism in resonant X-ray scattering and to show the potential of this approach. In particular it will be shown how to recover, in magnetic samples, the ground state information up to the moments of order four. In this connection original results will be presented including the demonstration of a new experimental approach. The perspectives of the field will be also discussed

Magnetic x-ray dichroism in ultrathin epitaxial films

Energy Technology Data Exchange (ETDEWEB)

Tobin, J.G.; Goodman, K.W. [Lawrence Berkeley National Lab., CA (United States); Cummins, T.R. [Univ. of Missouri, Rolla, MO (United States)] [and others

1997-04-01

The authors have used Magnetic X-ray Linear Dichroism (MXLD) and Magnetic X-ray Circular Dichroism (MXCD) to study the magnetic properties of epitaxial overlayers in an elementally specific fashion. Both MXLD and MXCD Photoelectron Spectroscopy were performed in a high resolution mode at the Spectromicroscopy Facility of the ALS. Circular Polarization was obtained via the utilization of a novel phase retarder (soft x-ray quarter wave plate) based upon transmission through a multilayer film. The samples were low temperature Fe overlayers, magnetic alloy films of NiFe and CoNi, and Gd grown on Y. The authors results include a direct comparison of high resolution angle resolved Photoelectron Spectroscopy performed in MXLD and MXCD modes as well as structural studies with photoelectron diffraction.

Magnetic x-ray dichroism in ultrathin epitaxial films

International Nuclear Information System (INIS)

Tobin, J.G.; Goodman, K.W.; Cummins, T.R.

1997-01-01

The authors have used Magnetic X-ray Linear Dichroism (MXLD) and Magnetic X-ray Circular Dichroism (MXCD) to study the magnetic properties of epitaxial overlayers in an elementally specific fashion. Both MXLD and MXCD Photoelectron Spectroscopy were performed in a high resolution mode at the Spectromicroscopy Facility of the ALS. Circular Polarization was obtained via the utilization of a novel phase retarder (soft x-ray quarter wave plate) based upon transmission through a multilayer film. The samples were low temperature Fe overlayers, magnetic alloy films of NiFe and CoNi, and Gd grown on Y. The authors results include a direct comparison of high resolution angle resolved Photoelectron Spectroscopy performed in MXLD and MXCD modes as well as structural studies with photoelectron diffraction

Effects of Trehalose on Thermodynamic Properties of Alpha-synuclein Revealed through Synchrotron Radiation Circular Dichroism

Directory of Open Access Journals (Sweden)

Paolo Ruzza

2015-05-01

Full Text Available Many neurodegenerative diseases, including Huntington’s, Alzheimer’s and Parkinson’s diseases, are characterized by protein misfolding and aggregation. The capability of trehalose to interfere with protein misfolding and aggregation has been recently evaluated by several research groups. In the present work, we studied, by means of synchrotron radiation circular dichroism (SRCD spectroscopy, the dose-effect of trehalose on α-synuclein conformation and/or stability to probe the capability of this osmolyte to interfere with α-synuclein’s aggregation. Our study indicated that a low trehalose concentration stabilized α-synuclein folding much better than at high concentration by blocking in vitro α-synuclein’s polymerisation. These results suggested that trehalose could be associated with other drugs leading to a new approach for treating Parkinson’s and other brain-related diseases.

Characterization of dry globular proteins and protein fibrils by synchrotron radiation vacuum UV circular dichroism

DEFF Research Database (Denmark)

Nesgaard, Lise W.; Hoffmann, Søren Vrønning; Andersen, Christian Beyschau

2008-01-01

Circular dichroism using synchrotron radiation (SRCD) can extend the spectral range down to approximately 130 nm for dry proteins, potentially providing new structural information. Using a selection of dried model proteins, including alpha-helical, beta-sheet, and mixed-structure proteins, we...... with previously published theoretical calculations related to pi-orbital transitions. We also show that drying does not lead to large changes in the secondary structure and does not induce orientational artifacts. In combination with principal component analysis, our SRCD data allow us to distinguish between two...... different types of protein fibrils, highlighting that bona fide fibrils formed by lysozyme are structurally more similar to the nonclassical fibrillar aggregates formed by the SerADan peptide than with the amyloid formed by alpha-synuclein. Thus, despite the lack of direct structural conclusions...

Gigantic transverse x-ray magnetic circular dichroism in ultrathin Co in Au/Co/Au(001)

International Nuclear Information System (INIS)

Koide, T; Mamiya, K; Asakura, D; Osatune, Y; Fujimori, A; Suzuki, Y; Katayama, T; Yuasa, S

2014-01-01

Transverse-geometry x-ray magnetic circular dichroism (TXMCD) measurements on Au/Co-staircase/Au(001) reveal the orbital origin of intrinsic in-plane magnetic anisotropy A gigantic TXMCD was successfully observed at the Co L 3,2 edges for Co thickness (t C0 ) in the 2-monolayer regime. A TXMCD-sum-rule analysis shows a remarkable enhancement of an orbital-moment anisotropy (Δm orb ) and of an in-plane magnetic dipole moment (m || T ). Both Δm orb and m || T exhibit close similarity in t Co dependence, reflecting the in-plane magnetic anisotropy These observations evidence that extremely strong, intrinsic, in-plane magnetic anisotropy originates from the anisotropic orbital part of the wave function, dominating the dipole-dipole-interaction-derived, extrinsic, in-plane magnetic anisotropy.

Wavelength dependent photoelectron circular dichroism of limonene studied by femtosecond multiphoton laser ionization and electron-ion coincidence imaging

Science.gov (United States)

Rafiee Fanood, Mohammad M.; Janssen, Maurice H. M.; Powis, Ivan

2016-09-01

Enantiomers of the monoterpene limonene have been investigated by (2 + 1) resonance enhanced multiphoton ionization and photoelectron circular dichroism employing tuneable, circularly polarized femtosecond laser pulses. Electron imaging detection provides 3D momentum measurement while electron-ion coincidence detection can be used to mass-tag individual electrons. Additional filtering, by accepting only parent ion tagged electrons, can be then used to provide discrimination against higher energy dissociative ionization mechanisms where more than three photons are absorbed to better delineate the two photon resonant, one photon ionization pathway. The promotion of different vibrational levels and, tentatively, different electronic ion core configurations in the intermediate Rydberg states can be achieved with different laser excitation wavelengths (420 nm, 412 nm, and 392 nm), in turn producing different state distributions in the resulting cations. Strong chiral asymmetries in the lab frame photoelectron angular distributions are quantified, and a comparison made with a single photon (synchrotron radiation) measurement at an equivalent photon energy.

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

Directory of Open Access Journals (Sweden)

Daniele Padula

2018-01-01

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

Local X-ray magnetic circular dichroism study of Fe/Cu(111) using a tunneling smart tip

Energy Technology Data Exchange (ETDEWEB)

DiLullo, Andrew; Shirato, Nozomi; Cummings, Marvin [Argonne National Laboratory, 9700 South Cass Avenue, Argonne, IL 60439 (United States); Kersell, Heath; Chang, Hao [Argonne National Laboratory, 9700 South Cass Avenue, Argonne, IL 60439 (United States); Ohio University, Athens, OH 45701 (United States); Rosenmann, Daniel; Miller, Dean; Freeland, John W. [Argonne National Laboratory, 9700 South Cass Avenue, Argonne, IL 60439 (United States); Hla, Saw-Wai [Argonne National Laboratory, 9700 South Cass Avenue, Argonne, IL 60439 (United States); Ohio University, Athens, OH 45701 (United States); Rose, Volker, E-mail: vrose@anl.gov [Argonne National Laboratory, 9700 South Cass Avenue, Argonne, IL 60439 (United States); Argonne National Laboratory, 9700 South Cass Avenue, Argonne, IL 60439 (United States)

2016-01-28

A tunneling smart tip of a synchrotron X-ray scanning tunneling microscope provides simultaneously localized topographic, elemental and magnetic information. Localized spectroscopy with simultaneous topographic, elemental and magnetic information is presented. A synchrotron X-ray scanning tunneling microscope has been employed for the local study of the X-ray magnetic circular dichroism at the Fe L{sub 2,3}-edges of a thin iron film grown on Cu(111). Polarization-dependent X-ray absorption spectra have been obtained through a tunneling smart tip that serves as a photoelectron detector. In contrast to conventional spin-polarized scanning tunneling microscopy, X-ray excitations provide magnetic contrast even with a non-magnetic tip. Intensity variations in the photoexcited tip current point to chemical variations within a single magnetic Fe domain.

Circular dichroism and Raman optical activity in antiferromagnetic transition metal fluorides

International Nuclear Information System (INIS)

Hoffman, K.R.; Lockwood, D.J.; Yen, W.M.

2005-01-01

The Raman optical activity (ROA) of magnons in rutile-structure antiferromagnetic FeF 2 (T N = 78 K) has been studied as a function of temperature and applied magnetic field. For exciting light incident along the c axis, ROA is observed for magnons but not for phonons. In zero field, a small splitting (0.09 cm -1 ) of the two acoustic-magnon branches is observed for the first time by inelastic light scattering. The splitting in applied magnetic field is found to reduce with increasing temperature in accordance with theory. No ROA was detected for two-magnon excitations. In optical absorption measurements performed over thirty years ago, a very small circular dichroism (CD) was observed in the magnon sidebands of other simple rutile antiferromagnetic fluorides (MnF 2 and CoF 2 ). The origin of this CD was not understood at the time. The Raman studies of the one-magnon Raman scattering in FeF 2 have demonstrated that in zero field the degeneracy of the antiferromagnetic magnon branches is lifted by a weak magnetic dipole-dipole interaction, as predicted by Pincus and Loudon and by White four decades ago. The source of the observed CD in the magnon sidebands can now be traced to this same magnetic-dipole induced splitting

Circular dichroism study of the interaction between mutagens and bilirubin bound to different binding sites of serum albumins

Science.gov (United States)

Orlov, Sergey; Goncharova, Iryna; Urbanová, Marie

Although recent investigations have shown that bilirubin not only has a negative role in the organism but also exhibits significant antimutagenic properties, the mechanisms of interactions between bilirubin and mutagens are not clear. In this study, interaction between bilirubin bound to different binding sites of mammalian serum albumins with structural analogues of the mutagens 2-aminofluorene, 2,7-diaminofluorene and mutagen 2,4,7-trinitrofluorenone were investigated by circular dichroism and absorption spectroscopy. Homological human and bovine serum albumins were used as chiral matrices, which preferentially bind different conformers of bilirubin in the primary binding sites and make it observable by circular dichroism. These molecular systems approximated a real system for the study of mutagens in blood serum. Differences between the interaction of bilirubin bound to primary and to secondary binding sites of serum albumins with mutagens were shown. For bilirubin bound to secondary binding sites with low affinity, partial displacement and the formation of self-associates were observed in all studied mutagens. The associates of bilirubin bound to primary binding sites of serum albumins are formed with 2-aminofluorene and 2,4,7-trinitrofluorenone. It was proposed that 2,7-diaminofluorene does not interact with bilirubin bound to primary sites of human and bovine serum albumins due to the spatial hindrance of the albumins binding domains. The spatial arrangement of the bilirubin bound to serum albumin along with the studied mutagens was modelled using ligand docking, which revealed a possibility of an arrangement of the both bilirubin and 2-aminofluorene and 2,4,7-trinitrofluorenone in the primary binding site of human serum albumin.

X-ray circular magnetic dichroism as a probe of spin reorientation transitions in Nd2Fe14B and Er2Fe14B systems

International Nuclear Information System (INIS)

Chaboy, J.; Marcelli, A.; Garcia, L.M.; Bartolome, J.; Kuz'min, M.D.; Maruyama, H.; Kobayashi, K.; Kawata, H.; Iwazumi, T.

1995-01-01

We present the first experimental observation of spin reorientation phase transitions (SRT) with the X-Ray circular magnetic dichroism (XCMD) technique. Both the first-order SRT in Er 2 Fe 14 B and the second-order one in Nd 2 Fe 14 B have been clearly detected, demonstrating the feasibility of this technique for studying SRTs. ((orig.))

X-ray magnetic circular dichroism study of epitaxial magnetite ultrathin film on MgO(100)

Energy Technology Data Exchange (ETDEWEB)

Liu, W. Q.; Xu, Y. B., E-mail: yongbing.xu@york.ac.uk, E-mail: rzhang@nju.edu.cn [York-Nanjing International Center for Spintronics (YNICS), School of Electronics Science and Engineering, Nanjing University, Nanjing 210093 (China); Spintronics and Nanodevice Laboratory, Department of Electronics, University of York, York YO10 5DD (United Kingdom); Song, M. Y.; Lin, J. G. [Center for Condensed Matter Sciences, National Taiwan University, Taipei 106, Taiwan (China); Maltby, N. J.; Li, S. P. [Spintronics and Nanodevice Laboratory, Department of Electronics, University of York, York YO10 5DD (United Kingdom); Samant, M. G.; Parkin, S. S. P. [IBM Research Division, Almaden Research Center, San Jose, California 95120 (United States); Bencok, P.; Steadman, Paul; Dobrynin, Alexey [Diamond Light Source, Didcot OX11 0DE (United Kingdom); Zhang, R., E-mail: yongbing.xu@york.ac.uk, E-mail: rzhang@nju.edu.cn [York-Nanjing International Center for Spintronics (YNICS), School of Electronics Science and Engineering, Nanjing University, Nanjing 210093 (China)

2015-05-07

The spin and orbital magnetic moments of the Fe{sub 3}O{sub 4} epitaxial ultrathin film synthesized by plasma assisted simultaneous oxidization on MgO(100) have been studied with X-ray magnetic circular dichroism. The ultrathin film retains a rather large total magnetic moment, i.e., (2.73 ± 0.15) μ{sub B}/f.u., which is ∼70% of that for the bulk-like Fe{sub 3}O{sub 4}. A significant unquenched orbital moment up to 0.54 ± 0.05 μ{sub B}/f.u. was observed, which could come from the symmetry breaking at the Fe{sub 3}O{sub 4}/MgO interface. Such sizable orbital moment will add capacities to the Fe{sub 3}O{sub 4}-based spintronics devices in the magnetization reversal by the electric field.

Heterogeneous bilayer films NiFe (Fe)-Dy: magnetic circular dichroism and Dy spin ordering

Energy Technology Data Exchange (ETDEWEB)

Markov, V.V. E-mail: ise@iph.krasn.ruise@iph.krasnoyarsk.su; Kesler, V.G.; Khudyakov, A.E.; Edelman, I.S.; Bondarenko, G.V

2001-08-01

Results of the magnetic circular dichroism (MCD) and Auger electron spectroscopy (AES) investigations in the 3d transition metal-Dy bi-layer films are presented. It is shown that even at room temperature the Dy layer makes a contribution to MCD of the bi-layer film, which corresponds to the MCD value in the single-layer Dy film measured below T{sub C}=85 K. According to the AES data there is no sharp interface between 3d and Dy layers in these films. Some amount of Ni and Fe atoms is dispersed in the Dy layer and some amount of Dy atoms is dispersed in the 3d layer. The comparison of the MCD and AES data allows one to suppose the Dy layer in the bi-layer films to be magnetically ordered at room temperature under the influence of the 3d-layer spin system. The influence spreads to long distances inside Dy layer through the 3d-ions dispersed in it.

Heterogeneous bilayer films NiFe (Fe)-Dy: magnetic circular dichroism and Dy spin ordering

International Nuclear Information System (INIS)

Markov, V.V.; Kesler, V.G.; Khudyakov, A.E.; Edelman, I.S.; Bondarenko, G.V.

2001-01-01

Results of the magnetic circular dichroism (MCD) and Auger electron spectroscopy (AES) investigations in the 3d transition metal-Dy bi-layer films are presented. It is shown that even at room temperature the Dy layer makes a contribution to MCD of the bi-layer film, which corresponds to the MCD value in the single-layer Dy film measured below T C =85 K. According to the AES data there is no sharp interface between 3d and Dy layers in these films. Some amount of Ni and Fe atoms is dispersed in the Dy layer and some amount of Dy atoms is dispersed in the 3d layer. The comparison of the MCD and AES data allows one to suppose the Dy layer in the bi-layer films to be magnetically ordered at room temperature under the influence of the 3d-layer spin system. The influence spreads to long distances inside Dy layer through the 3d-ions dispersed in it

X-ray magnetic circular dichroism and small angle neutron scattering studies of thiol capped gold nanoparticles

International Nuclear Information System (INIS)

de la Venta, J.; Bouzas, V.; Pucci, A.; Laguna-Marco, M.A.; Haskel, D.; te Velthuis, S.G.E; Hoffmann, A.; Lal, J.; Bleuel, M.; Ruggeri, G.; de Julian Fernandez, C.; Garcia, M.A.

2009-01-01

X-ray magnetic circular dichroism (XMCD) and Small Angle Neutron Scattering (SANS) measurements were performed on thiol capped Au nanoparticles (NPs) embedded into polyethylene. An XMCD signal of 0.8 · 10 -4 was found at the Au L 3 edge of thiol capped Au NPs embedded in a polyethylene matrix for which Superconducting Quantum Interference Device (SQUID) magnetometry yielded a saturation magnetization, M s , of 0.06 emu/g Au . SANS measurements showed that the 3.2 nm average-diameter nanoparticles are 28% polydispersed, but no detectable SANS magnetic signal was found with the resolution and sensitivity accessible with the neutron experiment. A comparison with previous experiments carried out on Au NPs and multilayers, yield to different values between XMCD signals and magnetization measured by SQUID magnetometer. We discuss the origin of those differences

1s2p Resonant Inelastic X-ray Scattering Magnetic Circular Dichroism as a probe for the local and non-local orbitals in CrO 2

NARCIS (Netherlands)

Zimmermann, Patric; Bouldi, Nadejda; Hunault, Myrtille O.j.y.; Sikora, Marcin; Ablett, James M.; Rueff, Jean Pascal; Lebert, Blair; Sainctavit, Philippe; De Groot, Frank M.f.; Juhin, Amélie

2018-01-01

We have determined the magnetic ground state of the half-metal CrO2 based on 1s2p Resonant Inelastic X-ray Scattering Magnetic Circular Dichroism (RIXS-MCD) experiments. The two-dimensional RIXS-MCD map displays the 1s X-ray absorption spectrum combined with the 1s2p X-ray emission decay, where

Intrinsic and Extrinsic Ferromagnetism in Co-Doped Indium Tin Oxide Revealed Using X-Ray Magnetic Circular Dichroism

Directory of Open Access Journals (Sweden)

A. M. H. R. Hakimi

2017-01-01

Full Text Available The effects of high-temperature annealing on ferromagnetic Co-doped Indium Tin Oxide (ITO thin films have been investigated using X-ray diffraction (XRD, magnetometry, and X-Ray Magnetic Circular Dichroism (XMCD. Following annealing, the magnetometry results indicate the formation of Co clusters with a significant increase in the saturation magnetization of the thin films arising from defects introduced during cluster formation. However, sum rule analysis of the element-specific XMCD results shows that the magnetic moment at the Co sites is reduced after annealing. The effects of annealing demonstrate that the ferromagnetism observed in the as-deposited Co-doped ITO films arises from intrinsic defects and cannot be related to the segregation of metallic Co clusters.

X-ray magnetic circular dichroism and small angle neutron scattering studies of thiol capped gold nanoparticles.

Energy Technology Data Exchange (ETDEWEB)

de la Venta, J.; Bouzas, V.; Pucci, A.; Laguna-Marco, M. A.; Haskel, D.; te Velthuis, S. G. E; Hoffmann, A.; Lal, J.; Bleuel, M.; Ruggeri, G.; de Julian Fernandez, C.; Garcia, M. A.; Univ.Complutense de Madrid; Inst. de Magnetismo Aplicado; Univ. of Pisa; Lab. di Magnetismo Molecolare

2009-01-01

X-ray magnetic circular dichroism (XMCD) and Small Angle Neutron Scattering (SANS) measurements were performed on thiol capped Au nanoparticles (NPs) embedded into polyethylene. An XMCD signal of 0.8 {center_dot} 10{sup -4} was found at the Au L{sub 3} edge of thiol capped Au NPs embedded in a polyethylene matrix for which Superconducting Quantum Interference Device (SQUID) magnetometry yielded a saturation magnetization, M{sub s}, of 0.06 emu/g{sub Au}. SANS measurements showed that the 3.2 nm average-diameter nanoparticles are 28% polydispersed, but no detectable SANS magnetic signal was found with the resolution and sensitivity accessible with the neutron experiment. A comparison with previous experiments carried out on Au NPs and multilayers, yield to different values between XMCD signals and magnetization measured by SQUID magnetometer. We discuss the origin of those differences.

X-ray magnetic circular dichroism and small angle neutron scattering study of thiol capped gold nanoparticles.

Energy Technology Data Exchange (ETDEWEB)

de la Venta, J.; Bouzas, V.; Pucci, A.; Laguna-Marco, M. A.; Haskel, D.; Pinel, E. F.; te Velthuis, S. G. E.; Hoffmann, A.; Lal, J.; Bleuel, M.; Ruggeri, G.; de Julian, C.; Garcia, M. A.; Univ. Complutense de Madrid; Inst. de Magnetismo Aplicado UCM; Univ. Pisa; Univ. di Padova

2009-11-01

X-ray magnetic circular dichroism (XMCD) and Small Angle Neutron Scattering (SANS) measurements were performed on thiol capped Au nanoparticles (NPs) embedded into polyethylene. An XMCD signal of 0.8 {center_dot} 10{sup -4} was found at the Au L{sub 3} edge of thiol capped Au NPs embedded in a polyethylene matrix for which Superconducting Quantum Interference Device (SQUID) magnetometry yielded a saturation magnetization, M{sub s}, of 0.06 emu/g{sub Au}. SANS measurements showed that the 3.2 nm average-diameter nanoparticles are 28% polydispersed, but no detectable SANS magnetic signal was found with the resolution and sensitivity accessible with the neutron experiment. A comparison with previous experiments carried out on Au NPs and multilayers, yield to different values between XMCD signals and magnetization measured by SQUID magnetometer. We discuss the origin of those differences.

Applications of Circular Dichroism for Structural Analysis of Gelatin and Antimicrobial Peptides

Directory of Open Access Journals (Sweden)

Yoonkyung Park

2012-03-01

Full Text Available Circular dichroism (CD is a useful technique for monitoring changes in the conformation of antimicrobial peptides or gelatin. In this study, interactions between cationic peptides and gelatin were observed without affecting the triple helical content of the gelatin, which was more strongly affected by anionic surfactant. The peptides did not adopt a secondary structure in the presence of aqueous solution or Tween 80, but a peptide secondary structure formed upon the addition of sodium dodecyl sulfate (SDS. The peptides bound to the phosphate group of lipopolysaccharide (LPS and displayed an alpha-helical conformation while (KW4 adopted a folded conformation. Further, the peptides did not specifically interact with the fungal cell wall components of mannan or laminarin. Tryptophan blue shift assay indicated that these peptides interacted with SDS, LPS, and gelatin but not with Tween 80, mannan, or laminarin. The peptides also displayed antibacterial activity against P. aeruginosa without cytotoxicity against HaCaT cells at MIC, except for HPA3NT3-analog peptide. In this study, we used a CD spectroscopic method to demonstrate the feasibility of peptide characterization in numerous environments. The CD method can thus be used as a screening method of gelatin-peptide interactions for use in wound healing applications.

Direct evidence of Ni magnetic moment in TbNi{sub 2}Mn—X-ray magnetic circular dichroism

Energy Technology Data Exchange (ETDEWEB)

Yu, D.H., E-mail: dyu@ansto.gov.au [Bragg Institute, Australian Nuclear Science and Technology Organisation, Lucas Heights, Sydney, NSW 2234 (Australia); Huang, Meng-Jie [National Synchrotron Radiation Research Center, 101 Hsin-Ann Road, Hsinchu Science Park, Hsinchu 30076, Taiwan (China); Wang, J.L. [Bragg Institute, Australian Nuclear Science and Technology Organisation, Lucas Heights, Sydney, NSW 2234 (Australia); School of Physical, Environmental and Mathematical Sciences, University of New South Wales, Canberra at the Australian Defense Force Academy, Sydney, ACT 2600 (Australia); Institute for Superconductivity and Electronic Materials, University of Wollongong, Wollongong, NSW 2522 (Australia); Su, Hui-Chia; Lin, Hong-Ji; Chen, Chien-Te [National Synchrotron Radiation Research Center, 101 Hsin-Ann Road, Hsinchu Science Park, Hsinchu 30076, Taiwan (China); Campbell, S.J. [School of Physical, Environmental and Mathematical Sciences, University of New South Wales, Canberra at the Australian Defense Force Academy, Sydney, ACT 2600 (Australia)

2014-12-15

We have investigated the individual magnetic moments of Ni, Mn and Tb atoms in the intermetallic compound TbNi{sub 2}Mn in the Laves phase (magnetic phase transition temperature T{sub C} ∼131 K) by X-ray magnetic circular dichroism (XMCD) studies at 300 K, 80 K and 20 K. Analyses of the experimental results reveal that Ni atoms at 20 K in an applied magnetic field of 1 T carry an intrinsic magnetic moment of spin and orbital magnetic moment contributions 0.53±0.01 μ{sub B} and 0.05±0.01 μ{sub B}, respectively. These moment values are similar to those of the maximum saturated moment of Ni element. A very small magnetic moment of order <0.1 μ{sub B} has been measured for Mn. This suggests that Mn is antiferromagnetically ordered across the two nearly equally occupied sites of 16d and 8a. A magnetic moment of up to ∼0.3 μ{sub B} has been observed for the Tb atoms. Identification of a magnetic moment on the Ni atoms has provided further evidence for the mechanism of enhancement of the magnetic phase transition temperature in TbNi{sub 2}Mn compared with TbNi{sub 2} (T{sub C}∼37.5 K) and TbMn{sub 2} (T{sub C}∼54 K) due to rare earth–transition metal (R–T) and transition metal–transition metal (T–T) interactions. The behaviour of the X-ray magnetic circular dichroism spectra of TbNi{sub 2}Mn at 300 K, 80 K and 20 K – above and below the magnetic ordering temperature T{sub C} ∼131 K – is discussed. - Highlights: • We study the magnetic moment of TbNi{sub 2}Mn with XMCD. • We observe directly the Ni intrinsic magnetic moment in TbNi{sub 2}Mn. • We find that Mn ordered antiferromagnetically across the 16d and 8a sites. • We confirm the mechanism for increasing the magnetic phase transition temperature.

Conformational effects on the circular dichroism of Human Carbonic Anhydrase II: a multilevel computational study.

Directory of Open Access Journals (Sweden)

Tatyana G Karabencheva-Christova

Full Text Available Circular Dichroism (CD spectroscopy is a powerful method for investigating conformational changes in proteins and therefore has numerous applications in structural and molecular biology. Here a computational investigation of the CD spectrum of the Human Carbonic Anhydrase II (HCAII, with main focus on the near-UV CD spectra of the wild-type enzyme and it seven tryptophan mutant forms, is presented and compared to experimental studies. Multilevel computational methods (Molecular Dynamics, Semiempirical Quantum Mechanics, Time-Dependent Density Functional Theory were applied in order to gain insight into the mechanisms of interaction between the aromatic chromophores within the protein environment and understand how the conformational flexibility of the protein influences these mechanisms. The analysis suggests that combining CD semi empirical calculations, crystal structures and molecular dynamics (MD could help in achieving a better agreement between the computed and experimental protein spectra and provide some unique insight into the dynamic nature of the mechanisms of chromophore interactions.

Thermolysis of (1R,2R)-1,2-dideuteriocyclobutane. An application of vibrational circular dichroism to kinetic analysis

International Nuclear Information System (INIS)

Chickos, J.S.; Annamalai, A.; Keiderling, T.A.

1986-01-01

The relative rates of geometric isomerization to racemization have been studied for the title compound by using a combination of infrared (IR) and vibrational circular dichroism (VCD) spectroscopies, respectively. The results are interpreted with a kinetic and mechanistic scheme which parallels that used by Berson, Pedersen, and Carpenter on a similar study of chiral cyclopropane-d 2 thermolysis. Relative rates of isomerization to stereomutation of 1.5 +/- 0.4 were obtained which can be interpreted to be consistent with a mechanism best described by random methylene rotation in tetramethylene-d 2 . This is the first application of VCD to kinetic analysis, and the advantages of IR techniques over the more usually employed UV spectroscopies to this type of basic mechanistic problem are illustrated

Non-Steroidal Biphenyl Gelators: Correlation of Xerogel Structure with Solid-State Structure and Circular Dichroism Spectroscopy

Directory of Open Access Journals (Sweden)

H. Cristina Geiger

2018-04-01

Full Text Available Because the factors favoring the formation of well-formed single crystals are dissimilar to those conducive to gel formation, few examples of single-crystal structural characterizations of organogelators are found in the literature. A series of biphenyl methyl and ethyl diester derivatives of varying chain length were synthesized and their gelation abilities explored. X-ray diffraction of single crystals of one of the gelators reveals a columnar extended structure. Based on XRD results for xerogels obtained from the reported organogelators, the members of the series are isostructural and so also adopt a columnar superstructure. Scanning electron microscopy (SEM was used for the investigation of the morphology of the xerogels, which display either platelet-like morphologies or more typical entangled twisted ribbon-like aggregates. The gels exhibit chirality, which depends on the sol-gel transition history, as observed by induced circular dichroism (ICD spectroscopy.

Wideband giant optical activity and negligible circular dichroism of near-infrared chiral metamaterial based on a complementary twisted configuration

International Nuclear Information System (INIS)

Zhu, Weiren; Rukhlenko, Ivan D; Premaratne, Malin; Huang, Yongjun; Wen, Guangjun

2013-01-01

We theoretically analyze the near-infrared properties of a chiral metamaterial constituting an array of twisted crosses and complementary crosses made of silver. Through rigorous full-wave numerical simulations, we demonstrate that this type of metamaterial exhibits wideband giant optical activity, with a polarization azimuth rotation angle reaching values as large as 1900 ∘ per wavelength. Owing to the negligible loss at optical frequencies in the dielectric (magnesium fluoride) making up the metamaterial, we observe negligible circular dichroism and low dispersion of the polarization azimuth rotation angle over a wide frequency band. We envision that this type of chiral metamaterial will find extensive applications in optical communication systems and biological sensing. (paper)

Photoinduced Circular Anisotropy in Side-Chain Azobenzene Polyesters

DEFF Research Database (Denmark)

Nikolova, L.; Todorov, T.; Ivanov, M.

1997-01-01

We report for the first time the inducing of large circular anisotropy in previously unoriented films of side-chain azobenzene polyesters on illumination with circularly polarized light at a wavelength of 488 nm. The circular dichroism and optical activity are measured simultaneously in real time...

Structural and magnetic properties of Co-doped (La,Sr)TiO{sub 3} epitaxial thin films probed using x-ray magnetic circular dichroism

Energy Technology Data Exchange (ETDEWEB)

Copie, O; Mattana, R; Bibes, M; Cros, V; Herranz, G; Anane, A; Ranchal, R; Jacquet, E; Bouzehouane, K; Petroff, F; Barthelemy, A [Unite Mixte de Physique CNRS/Thales, Campus de l' Ecole Polytechnique, 1 Avenue A Fresnel, 91767 Palaiseau, France and Universite Paris-Sud 11, 91405 Orsay (France); Rode, K [Center for Research on Adaptative Nanostructures and Nanodevices, Trinity College Dublin, Dublin 2, Republic of Ireland (Ireland); Arrio, M-A [Institut de Mineralogie et de Physique des Milieux Condenses CNRS, Universite Pierre et Marie Curie, 140 rue de Lourmel 75015 Paris (France); Bencok, P; Brookes, N B, E-mail: agnes.barthelemy@thalesgroup.co [European Synchrotron Radiation Facility, 6 rue Horowitz, 38083 Grenoble (France)

2009-10-07

We report a study of Co-doped La{sub 0.37}Sr{sub 0.63}TiO{sub 3-delta} thin films grown by pulsed laser deposition in various oxygen pressure conditions. X-ray absorption spectroscopy and magnetic circular dichroism measurements at the Co L{sub 2,3} edges reveal that the cobalt mainly substitutes for the titanium and is in an ionic state. Nevertheless, in some films, indications of additional cobalt metallic impurities were found, suggesting that the intrinsic character of this magnetic system remains questionable.

The Role of Heme Chirality in the Circular Dichroism of Heme Proteins

Science.gov (United States)

Woody, Robert W.; Pescitelli, Gennaro

2014-07-01

The rotational strength (R) of the Soret transition in sperm-whale myoglobin (SW Mb), the hemoglobin from Chironomus thummi thummi (CTT Hb), and human hemoglobin (hHb) has been calculated using 20 high-resolution ( Raro > Rpep. For CTT Hb and hHB, the orders were, respectively, Rint > Rpep > Raro and Rint > Raro ≈ Rpep. Human Hb ɑ chains showed the same trend as CTT Hb. Only in the hHb β chains did Raro predominate, with the order Raro > Rint > Rpep. The total predicted Rtot for SW Mb, CTT Hb, and hHb averaged +0.77±0.10 (0.56 - 0.80), -0.37±0.12 (-0.5), and +0.31±0.17 DBM (0.23 - 0.50), respectively. (Values in parentheses are experimental values.) Thus, contrary to the currently accepted view, coupling with aromatic side-chain or peptide transitions is not the dominant factor in the Soret circular dichroism (CD) of these proteins. The Soret CD is dominated by intrinsic CD of the heme chromophore, of which vinyl torsion is the major determinant. This result suggests an explanation for the large effect of heme isomerism on the Soret CD of Mb and Hb. Rotation about the ɑ-γ axis may be associated with large changes in vinyl torsion and thus substantially alter the intrinsic CD, even reversing its sign.

Detection of electron magnetic circular dichroism signals under zone axial diffraction geometry

Energy Technology Data Exchange (ETDEWEB)

Song, Dongsheng [National Center for Electron Microscopy in Beijing, Key Laboratory of Advanced Materials (MOE) and The State Key Laboratory of New Ceramics and Fine Processing, School of Materials Science and Engineering, Tsinghua University, Beijing 100084 (China); Rusz, Jan [Department of Physics and Astronomy, Uppsala University, Box 516, S-751 20 Uppsala (Sweden); Cai, Jianwang [Beijing National Laboratory for Condensed Matter Physics, Institute of Physics, Chinese Academy of Sciences, Beijing 100190 (China); Zhu, Jing, E-mail: jzhu@mail.tsinghua.edu.cn [National Center for Electron Microscopy in Beijing, Key Laboratory of Advanced Materials (MOE) and The State Key Laboratory of New Ceramics and Fine Processing, School of Materials Science and Engineering, Tsinghua University, Beijing 100084 (China)

2016-10-15

EMCD (electron magnetic circular dichroism) technique provides us a new opportunity to explore magnetic properties in the transmission electron microscope. However, specific diffraction geometry is the major limitation. Only the two-beam and three-beam case are demonstrated in the experiments until now. Here, we present the more general case of zone axial (ZA) diffraction geometry through which the EMCD signals can be detected even with the very strong sensitivity to dynamical diffraction conditions. Our detailed calculations and well-controlled diffraction conditions lead to experiments in agreement with theory. The effect of dynamical diffraction conditions on EMCD signals are discussed both in theory and experiments. Moreover, with the detailed analysis of dynamical diffraction effects, we experimentally obtain the separate EMCD signals for each crystallographic site in Y{sub 3}Fe{sub 5}O{sub 12}, which is also applicable for other materials and cannot be achieved by site-specific EMCD and XMCD technique directly. Our work extends application of more general diffraction geometries and will further promote the development of EMCD technique. - Highlights: • The zone axial (ZA) diffraction geometry is presented for EMCD technique. • The detailed calculations for EMCD signals under ZA case are conducted. • The EMCD signals are obtained under the ZA case in the experiments. • The effect of dynamical effect on EMCD signals under ZA case is discussed. • Site-specific EMCD signals of Fe in Y{sub 3}Fe{sub 5}O{sub 12} are obtained by specific ZA conditions.

X-ray magnetic circular dichroism strongly influenced by non-magnetic cover layers

International Nuclear Information System (INIS)

Zafar, K.; Audehm, P.; Schütz, G.; Goering, E.; Pathak, M.; Chetry, K.B.; LeClair, P.R.; Gupta, A.

2013-01-01

Highlights: •Energy filtering gives much larger sampling depth and escape length as expected. •XMCD sum rules could be dramatically altered by this effect. •Strong enhanced effective escape length for buried layers. •A “universal curve” model gives semi quantitative understanding. •Buried layers are more sensitive to self-absorption phenomena. -- Abstract: Total electron yield (TEY) is the dominating measurement mode in soft X-ray absorption spectroscopy (XAS), where the sampling depth is generally assumed to be quite small and constant, and the related self-absorption or saturation phenomena are about to be negligible at normal incidence conditions. From the OK edge to CrL 2,3 edge XAS ratio we determined a strong change in the effective electron escape length between an uncovered and a RuO 2 covered CrO 2 sample. This effect has been explained by a simple electron energy filtering model, providing a semi quantitative description. In addition, this simple model can quantitatively describe the unexpected reduced and positive CrL 2,3 X-ray magnetic circular dichroism (XMCD) signal of a RuO 2 /CrO 2 bilayer, while previous results have identified a clear negative Cr magnetization at the RuO 2 /CrO 2 interface. In our case this escape length enhancement has strong impact on the XMCD sum rule results and in general it provides much deeper sampling depth, but also larger self-absorption or saturation effects

On the interplay between chirality and exciton coupling: a DFT calculation of the circular dichroism in π-stacked ethylene.

Science.gov (United States)

Norman, Patrick; Linares, Mathieu

2014-09-01

The chirality of stacked weakly interacting π-systems was interpreted in terms of Frenkel exciton states and the formation of excitonic circular dichroism (CD) bands was monitored for ethylene stacks of varying sizes. Convergence of CD bands with respect to the system size was observed for stacks involving around 10 molecules. By means of rotation around the C-C double bond in ethylene, chirality was induced in the monomeric system and which was shown to dominate the spectral responses, even for polymer aggregates. In helical assemblies of chiral entities, there will always be a mix of excitonic and monomeric contributions to the CD signal and it is demonstrated that the complex polarization propagator approach in combination with Density Functional Theory is a suitable method to address this situation. © 2014 Wiley Periodicals, Inc.

Perpendicular magnetic anisotropy at the interface between ultrathin Fe film and MgO studied by angular-dependent x-ray magnetic circular dichroism

Energy Technology Data Exchange (ETDEWEB)

Okabayashi, J. [Research Center for Spectrochemistry, The University of Tokyo, Bunkyo-ku, Tokyo 113-0033 (Japan); Koo, J. W.; Mitani, S. [National Institute for Materials Science (NIMS), Tsukuba 305-0047 (Japan); Graduate School of Pure and Applied Sciences, University of Tsukuba, Tsukuba 305-8577 (Japan); Sukegawa, H. [National Institute for Materials Science (NIMS), Tsukuba 305-0047 (Japan); Takagi, Y.; Yokoyama, T. [Institute of Molecular Science, Okazaki, Aichi 444-8585 (Japan)

2014-09-22

Interface perpendicular magnetic anisotropy (PMA) in ultrathin Fe/MgO (001) has been investigated using angular-dependent x-ray magnetic circular dichroism (XMCD). We found that anisotropic orbital magnetic moments deduced from the analysis of XMCD contribute to the large PMA energies, whose values depend on the annealing temperature. The large PMA energies determined from magnetization measurements are related to those estimated from the XMCD and the anisotropic orbital magnetic moments through the spin-orbit interaction. The enhancement of anisotropic orbital magnetic moments can be explained mainly by the hybridization between the Fe 3d{sub z}{sup 2} and O 2p{sub z} states.

Introducing DInaMo: A Package for Calculating Protein Circular Dichroism Using Classical Electromagnetic Theory

Directory of Open Access Journals (Sweden)

Igor V. Uporov

2015-09-01

Full Text Available The dipole interaction model is a classical electromagnetic theory for calculating circular dichroism (CD resulting from the π-π* transitions of amides. The theoretical model, pioneered by J. Applequist, is assembled into a package, DInaMo, written in Fortran allowing for treatment of proteins. DInaMo reads Protein Data Bank formatted files of structures generated by molecular mechanics or reconstructed secondary structures. Crystal structures cannot be used directly with DInaMo; they either need to be rebuilt with idealized bond angles and lengths, or they need to be energy minimized to adjust bond lengths and bond angles because it is common for crystal structure geometries to have slightly short bond lengths, and DInaMo is sensitive to this. DInaMo reduces all the amide chromophores to points with anisotropic polarizability and all nonchromophoric aliphatic atoms including hydrogens to points with isotropic polarizability; all other atoms are ignored. By determining the interactions among the chromophoric and nonchromophoric parts of the molecule using empirically derived polarizabilities, the rotational and dipole strengths are determined leading to the calculation of CD. Furthermore, ignoring hydrogens bound to methyl groups is initially explored and proves to be a good approximation. Theoretical calculations on 24 proteins agree with experiment showing bands with similar morphology and maxima.

Absolute Configuration of 3-METHYLCYCLOHEXANONE by Chiral Tag Rotational Spectroscopy and Vibrational Circular Dichroism

Science.gov (United States)

Evangelisti, Luca; Holdren, Martin S.; Mayer, Kevin J.; Smart, Taylor; West, Channing; Pate, Brooks

2017-06-01

The absolute configuration of 3-methylcyclohexanone was established by chiral tag rotational spectroscopy measurements using 3-butyn-2-ol as the tag partner. This molecule was chosen because it is a benchmark measurement for vibrational circular dichroism (VCD). A comparison of the analysis approaches of chiral tag rotational spectroscopy and VCD will be presented. One important issue in chiral analysis by both methods is the conformational flexibility of the molecule being analyzed. The analysis of conformational composition of samples will be illustrated. In this case, the high spectral resolution of molecular rotational spectroscopy and potential for spectral simplification by conformational cooling in the pulsed jet expansion are advantages for chiral tag spectroscopy. The computational chemistry requirements for the two methods will also be discussed. In this case, the need to perform conformer searches for weakly bound complexes and to perform reasonably high level quantum chemistry geometry optimizations on these complexes makes the computational time requirements less favorable for chiral tag rotational spectroscopy. Finally, the issue of reliability of the determination of the absolute configuration will be considered. In this case, rotational spectroscopy offers a "gold standard" analysis method through the determination of the ^{13}C-subsitution structure of the complex between 3-methylcyclohexanone and an enantiopure sample of the 3-butyn-2-ol tag.

Tchebichef image moment approach to the prediction of protein secondary structures based on circular dichroism.

Science.gov (United States)

Li, Sha Sha; Li, Bao Qiong; Liu, Jin Jin; Lu, Shao Hua; Zhai, Hong Lin

2018-04-20

Circular dichroism (CD) spectroscopy is a widely used technique for the evaluation of protein secondary structures that has a significant impact for the understanding of molecular biology. However, the quantitative analysis of protein secondary structures based on CD spectra is still a hard work due to the serious overlap of the spectra corresponding to different structural motifs. Here, Tchebichef image moment (TM) approach is introduced for the first time, which can effectively extract the chemical features in CD spectra for the quantitative analysis of protein secondary structures. The proposed approach was applied to analyze reference set. and the obtained results were evaluated by the strict statistical parameters such as correlation coefficient, cross-validation correlation coefficient and root mean squared error. Compared with several specialized prediction methods, TM approach provided satisfactory results, especially for turns and unordered structures. Our study indicates that TM approach can be regarded as a feasible tool for the analysis of the secondary structures of proteins based on CD spectra. An available TMs package is provided and can be used directly for secondary structures prediction. This article is protected by copyright. All rights reserved. © 2018 Wiley Periodicals, Inc.

Synchrotron radiation circular dichroism spectroscopy study of recombinant T β4 folding

Science.gov (United States)

Huang, Yung-Chin; Chu, Hsueh-Liang; Chen, Peng-Jen; Chang, Chia-Ching

Thymosin beta 4 (T β4) is a 43-amino acid small peptide, has been demonstrated that it can promote cardiac repair, wound repair, tissue protection, and involve in the proliferation of blood cell precursor stem cells of bone marrow. Moreover, T β4 has been identified as a multifunction intrinsically disordered protein, which is lacking the stable tertiary structure. Owing to the small size and disordered character, the T β4 protein degrades rapidly and the storage condition is critical. Therefore, it is not easy to reveal its folding mechanism of native T β4. However, recombinant T β4 protein (rT β4), which fused with a 5-kDa peptide in its amino-terminal, is stable and possesses identical function of T β4. Therefore, rT β4 can be used to study its folding mechanism. By using over-critical folding process, stable folding intermediates of rT β4 can be obtained. Structure analysis of folding intermediates by synchrotron radiation circular dichroism (SRCD) and fluorescence spectroscopies indicate that rT β4 is a random coli major protein and its hydrophobic region becomes compact gradually. Moreover, the rT β4 folding is a two state transition. Thermal denaturation analysis indicates that rT β4 lacks stable tertiary structure. These results indicated that rT β4, similar to T β4, is an intrinsically disordered protein. Research is supported by MOST, Taiwan. MOST 103-2112-M-009-011-MY3. Corresponding author: Chia-Ching Chang; ccchang01@faculty.nctu.edu.tw.

Spin reorientation transitions of Fe/Ni/Cu(001) studied by using the depth-resolved X-ray magnetic circular dichroism technique

International Nuclear Information System (INIS)

Abe, Hitoshi; Amemiya, Kenta; Matsumura, Daiju; Kitagawa, Soichiro; Watanabe, Hirokazu; Yokoyama, Toshihiko; Ohta, Toshiaki

2006-01-01

The spin reorientation transition (SRT) of Ni/Cu(001) induced by Fe deposition was investigated using the X-ray magnetic circular dichroism (XMCD) method. In-plane magnetized Ni films (= =10ML) also exhibit a transition to in-plane by 1-2ML Fe deposition. A precise magnetic anisotropy phase diagram was obtained using a combination of wedge-shaped Ni samples and stepwise Fe deposition. Magnetic anisotropy energies in the bulk, surface and interface layers of Ni films were separately determined using the depth-resolved XMCD technique, while values in the 1ML and 2ML portions of the Fe films were obtained from the conventional XMCD measurements. The origin of the SRTs is successfully explained with a simple phenomenological layer model using the obtained magnetic anisotropy energies. es

A rapid alternative to X-ray crystallography for chiral determination: case studies of vibrational circular dichroism (VCD) to advance drug discovery projects.

Science.gov (United States)

Wesolowski, Steven S; Pivonka, Don E

2013-07-15

The absolute stereochemistry of chiral drugs is usually established via X-ray crystallography. However, vibrational circular dichroism (VCD) spectroscopy coupled with quantum mechanics simulations offers a rapid alternative to crystallography and is readily applied to both crystalline and non-crystalline samples. VCD is an effective complement to X-ray analysis of drug candidates, and it can be used as a high-throughput means of assessing absolute stereochemistry at all phases of the discovery process (hundreds of assignments per year). The practical implementation (or fee-for-service outsourcing) of VCD and selected case studies are illustrated with an emphasis on providing utility and impact to pharmaceutical discovery programs. Copyright © 2013 Elsevier Ltd. All rights reserved.

An atomic orbital based real-time time-dependent density functional theory for computing electronic circular dichroism band spectra

Energy Technology Data Exchange (ETDEWEB)

Goings, Joshua J.; Li, Xiaosong, E-mail: xsli@uw.edu [Department of Chemistry, University of Washington, Seattle, Washington 98195 (United States)

2016-06-21

One of the challenges of interpreting electronic circular dichroism (ECD) band spectra is that different states may have different rotatory strength signs, determined by their absolute configuration. If the states are closely spaced and opposite in sign, observed transitions may be washed out by nearby states, unlike absorption spectra where transitions are always positive additive. To accurately compute ECD bands, it is necessary to compute a large number of excited states, which may be prohibitively costly if one uses the linear-response time-dependent density functional theory (TDDFT) framework. Here we implement a real-time, atomic-orbital based TDDFT method for computing the entire ECD spectrum simultaneously. The method is advantageous for large systems with a high density of states. In contrast to previous implementations based on real-space grids, the method is variational, independent of nuclear orientation, and does not rely on pseudopotential approximations, making it suitable for computation of chiroptical properties well into the X-ray regime.

Conformational study of bovine lactoferricin in membrane-micking conditions by molecular dynamics simulation and circular dichroism.

Science.gov (United States)

Daidone, Isabella; Magliano, Alessandro; Di Nola, Alfredo; Mignogna, Giuseppina; Clarkson, Matilda Manuela; Lizzi, Anna Rita; Oratore, Arduino; Mazza, Fernando

2011-04-01

Lactoferricins are potent antimicrobial peptides released by pepsin cleavage of Lactoferrins. Bovine Lactoferricin (LfcinB) has higher activity than the intact bovine Lactoferrin, and is the most active among the other Lactoferricins of human, murine and caprine origin. In the intact protein the fragment corresponding to LfcinB is in an helical conformation, while in water LfcinB adopts an amphipathic β-hairpin structure. However, whether any of these structural motifs is the antibacterial active conformation, i.e., the one interacting with bacterial membrane components, remains to be seen. Here we present Circular Dichroism (CD) spectra and Molecular Dynamics (MD) simulations indicating that in membrane-mimicking solvents the LfcinB adopts an amphipathic β-hairpin structure similar to that observed in water, but differing in the dynamic behavior of the side-chains of the two tryptophan residues. In the membrane-mimicking solvent these side-chains show a high propensity to point towards the hydrophobic environment, rather than being in the hydrophobic core as seen in water, while the backbone preserves the hairpin conformation as found in water. These results suggest that the tryptophans might act as anchors pulling the stable, solvent-invariant hairpin structure into the membrane.

Vibrationally induced inversion of photoelectron forward-backward asymmetry in chiral molecule photoionization by circularly polarized light

Science.gov (United States)

Garcia, Gustavo A.; Nahon, Laurent; Daly, Steven; Powis, Ivan

2013-01-01

Electron–nuclei coupling accompanying excitation and relaxation processes is a fascinating phenomenon in molecular dynamics. A striking and unexpected example of such coupling is presented here in the context of photoelectron circular dichroism measurements on randomly oriented, chiral methyloxirane molecules, unaffected by any continuum resonance. Here, we report that the forward-backward asymmetry in the electron angular distribution, with respect to the photon axis, which is associated with photoelectron circular dichroism can surprisingly reverse direction according to the ion vibrational mode excited. This vibrational dependence represents a clear breakdown of the usual Franck–Condon assumption, ascribed to the enhanced sensitivity of photoelectron circular dichroism (compared with other observables like cross-sections or the conventional anisotropy parameter-β) to the scattering phase off the chiral molecular potential, inducing a dependence on the nuclear geometry sampled in the photoionization process. Important consequences for the interpretation of such dichroism measurements within analytical contexts are discussed. PMID:23828557

A circular dichroism sensor for Ni{sup 2+} and Co{sup 2+} based on L-cysteine capped cadmium sulfide quantum dots

Energy Technology Data Exchange (ETDEWEB)

Tedsana, Wimonsiri [Materials Chemistry Research Center, Department of Chemistry and Center of Excellence for Innovation in Chemistry, Faculty of Science, Khon Kaen University, Khon Kaen 40002 (Thailand); Tuntulani, Thawatchai [Department of Chemistry, Faculty of Science, Chulalongkorn University, Bangkok 10330 (Thailand); Ngeontae, Wittaya, E-mail: wittayange@kku.ac.th [Materials Chemistry Research Center, Department of Chemistry and Center of Excellence for Innovation in Chemistry, Faculty of Science, Khon Kaen University, Khon Kaen 40002 (Thailand)

2015-03-31

Highlights: • Demonstrated a new efficient sensor platform based quantum dots. • Used chiral quantum dots as CD sensor for the detection of heavy metal ions for the first time. • The proposed CD sensor showed highest selectivity towards Ni{sup 2+} and Co{sup 2+}. • Low detection limits of 7.33 μM and 1.13 μM for Ni{sup 2+} and Co{sup 2+}, respectively. • Can be used in real water samples comparing with ICP-OES. - Abstract: A new circular dichroism sensor for detecting Ni{sup 2+} and Co{sup 2+} was proposed for the first time using chiral chelating quantum dots. The detection principle was based on changing of circular dichroism signals of the chiral quantum dots when forming a chiral complex with Ni{sup 2+} or Co{sup 2+}. L-Cysteine capped cadmium sulfide quantum dots (L-Cyst-CdS QDs) were proposed as a chiral probe. The CD spectrum of L-Cyst-CdS QDs was significantly changed in the presence of Ni{sup 2+} and Co{sup 2+}. On the other hand, other studied cations did not alter the original CD spectrum. Moreover, when increasing the concentration of Ni{sup 2+} or Co{sup 2+}, the intensity of the CD spectrum linearly increased as a function of concentration and could be useful for the quantitative analysis. The proposed CD sensor showed linear working concentration ranges of 10–60 μM and 4–80 μM with low detection limits of 7.33 μM and 1.13 μM for the detection of Ni{sup 2+} and Co{sup 2+}, respectively. Parameters possibly affected the detection sensitivity such as solution pH and incubation time were studied and optimized. The proposed sensor was applied to detect Ni{sup 2+} and Co{sup 2+} in real water samples, and the results agreed well with the analysis using the standard ICP-OES.

Transfer of chirality from adsorbed chiral molecules to the substrates highlighted by circular dichroism in angle-resolved valence photoelectron spectroscopy

DEFF Research Database (Denmark)

Contini, G.; Turchini, S.; Sanna, Simone

2012-01-01

Studies of self-assembled chiral molecules on achiral metallic surfaces have mostly focused on the determination of the geometry of adsorbates and their electronic structure. The aim of this paper is to provide direct information on the chirality character of the system and on the chirality...... transfer from molecules to substrate by means of circular dichroism in the angular distribution of valence photoelectrons for the extended domain of the chiral self-assembled molecular structure, formed by alaninol adsorbed on Cu(100). We show, by the dichroic behavior of a mixed molecule–copper valence...... state, that the presence of molecular chiral domains induces asymmetry in the interaction with the substrate and locally transfers the chiral character to the underlying metal atoms participating in the adsorption process; combined information related to the asymmetry of the initial electronic state...

Dichroism in the photoionisation of atoms at XUV free-electron lasers

Energy Technology Data Exchange (ETDEWEB)

Mazza, T., E-mail: tommaso.mazza@xfel.eu [European XFEL GmbH, Albert-Einstein-Ring 19, D-22761 Hamburg (Germany); Gryzlova, E.V.; Grum-Grzhimailo, A.N. [Skobeltsyn Institute of Nuclear Physics, Lomonosov Moscow State University, Moscow 119991 (Russian Federation); Kazansky, A.K. [Departamento de Fisica de Materiales, UPV/EHU, E-20018 San Sebastian/Donostia (Spain); IKERBASQUE, Basque Foundation for Science, E-48011 Bilbao (Spain); Donostia International Physics Center (DIPC), E-20018 San Sebastian/Donostia (Spain); Kabachnik, N.M. [European XFEL GmbH, Albert-Einstein-Ring 19, D-22761 Hamburg (Germany); Skobeltsyn Institute of Nuclear Physics, Lomonosov Moscow State University, Moscow 119991 (Russian Federation); Donostia International Physics Center (DIPC), E-20018 San Sebastian/Donostia (Spain); Meyer, M., E-mail: michael.meyer@xfel.eu [European XFEL GmbH, Albert-Einstein-Ring 19, D-22761 Hamburg (Germany)

2015-10-15

Highlights: • We studied 2-color photoionization of He by angle-resolved electron spectroscopy. • Beta-parameters contain information about the symmetry of outgoing electron waves. • Experiments are compared to strong field approximation and perturbation theory. • 2-Photon measurements can be used to characterize FEL radiation properties. • Non-dipole contributions are predicted to produce new features in the dichroism. - Abstract: Two-color photoionization of atomic He has been investigated by angle-integrated and angle-resolved electron spectroscopy. The combined action of intense radiation pulses from the XUV free-electron laser (FEL), FERMI or FLASH, and a synchronized optical laser on the target atom gives rise to a rich sideband structure in the photoemission spectrum. Measurements of the angular distribution parameters and the determination of the circular and linear dichroism for the two-color photoionization enable a detailed analysis of the symmetry of the outgoing electron waves and of the dynamics underlying the multi-photon processes. The experimental results are in excellent agreement with theoretical results obtained using perturbation theory (low intensity regime) and the strong field approximation. For the particular case of two-photon ionization the measurements represent an ideal tool for characterizing certain FEL parameters, here for example the degree and the sign of circular polarization. Finally, new features of the dichroism are theoretically predicted originating from the non-dipole contribution into the photoionization amplitudes.

Vibrational circular dichroism of a 2,5-diketopiperazine (DKP) peptide: Evidence for dimer formation in cyclo LL or LD diphenylalanine in the solid state.

Science.gov (United States)

Pérez-Mellor, Ariel; Zehnacker, Anne

2017-02-01

The diastereomer diketopiperazine (DKP) peptides built on phenylalanine, namely, cyclo diphenylalanine LPhe-LPhe and LPhe-DPhe, were studied in the solid phase by vibrational circular dichroism (VCD) coupled to quantum chemical calculations. The unit structure of cyclo LPhe-LPhe in KBr pellets is a dimer bridged by two strong NH…O hydrogen bonds. The intense bisignate signature in the CO stretch region is interpreted in terms of two contributions arising from the free COs of the dimer and the antisymmetrical combination of the bound COs. In contrast, cyclo LPhe-DPhe shows no VCD signal in relation to its symmetric nature. © 2017 Wiley Periodicals, Inc.

Magnetic Circular X-ray Dichroism Study of Paramagnetic and Anti-Ferromagnetic States in SrFeO3 Using a 10-T Superconducting Magnet

International Nuclear Information System (INIS)

Okamoto, J.; Mamiya, K.; Fujimori, S.-I.; Okane, T.; Saitoh, Y.; Muramatsu, Y.; Fujimori, A.; Ishiwata, S.; Takano, M.

2004-01-01

Magnetic circular x-ray dichroism (MCXD) measurements in Fe 2p absorption have been done on SrFeO3, which shows a spiral anti-ferromagnetism, by using a 10-T superconducting magnet. Finite MCXD structures have been observed under magnetic field of 8 T even in the paramagnetic and anti-ferromagnetic states. The intensity of the MCXD structure at hv ∼ 710 eV increases linearly as magnetic field increases linearly and the total magnetic moments estimated by MCXD sum rules roughly corresponds to the magnetization measured by SQUID measurements. MCXD study of paramagnetic and/or anti-ferromagnetic samples can be done by using a superconducting magnet that generates a strong magnetic field enough to induce finite magnetization

Investigation of binding behaviour of procainamide hydrochloride with human serum albumin using synchronous, 3D fluorescence and circular dichroism

Directory of Open Access Journals (Sweden)

Kirthi Byadagi

2017-04-01

Full Text Available Interaction of procainamide hydrochloride (PAH with human serum albumin (HSA is of great significance in understanding the pharmacokinetic and pharmacodynamic mechanisms of the drug. Multi-spectroscopic techniques were used to investigate the binding mode of PAH to HSA and results revealed the presence of static type of quenching mechanism. The number of binding sites, binding constants and thermodynamic parameters were calculated. The results showed a spontaneous binding of PAH to HSA and hydrophobic interactions played a major role. In addition, the distance between PAH and the Trp–214 was estimated employing the Förster's theory. Site marker competitive experiments indicated that the binding of PAH to HSA primarily took place in subdomain IIA (Sudlow's site I. The influence of interference of some common metal ions on the binding of PAH to HSA was studied. Synchronous fluorescence spectra (SFS, 3D fluorescence spectra and circular dichroism (CD results indicated the conformational changes in the structure of HSA.

Conformational analysis of quinine and its pseudo enantiomer quinidine: a combined jet-cooled spectroscopy and vibrational circular dichroism study.

Science.gov (United States)

Sen, Ananya; Bouchet, Aude; Lepère, Valeria; Le Barbu-Debus, Katia; Scuderi, D; Piuzzi, F; Zehnacker-Rentien, A

2012-08-16

Laser-desorbed quinine and quinidine have been studied in the gas phase by combining supersonic expansion with laser spectroscopy, namely, laser-induced fluorescence (LIF), resonance-enhanced multiphoton ionization (REMPI), and IR-UV double resonance experiments. Density funtional theory (DFT) calculations have been done in conjunction with the experimental work. The first electronic transition of quinine and quinidine is of π-π* nature, and the studied molecules weakly fluoresce in the gas phase, in contrast to what was observed in solution (Qin, W. W.; et al. J. Phys. Chem. C2009, 113, 11790). The two pseudo enantiomers quinine and quinidine show limited differences in the gas phase; their main conformation is of open type as it is in solution. However, vibrational circular dichroism (VCD) experiments in solution show that additional conformers exist in condensed phase for quinidine, which are not observed for quinine. This difference in behavior between the two pseudo enantiomers is discussed.

Kaempferol-human serum albumin interaction: Characterization of the induced chirality upon binding by experimental circular dichroism and TDDFT calculations

Science.gov (United States)

Matei, Iulia; Ionescu, Sorana; Hillebrand, Mihaela

2012-10-01

The experimental induced circular dichroism (ICD) and absorption spectra of the achiral flavonoid kaempferol upon binding to human serum albumin (HSA) were correlated to electronic CD and UV-vis spectra theoretically predicted by time-dependent density functional theory (TDDFT). The neutral and four anionic species of kaempferol in various conformations were considered in the calculations. The appearance of the experimental ICD signal was rationalized in terms of kaempferol binding to HSA in a distorted, chiral, rigid conformation. The comparison between the experimental and simulated spectra allowed for the identification of the kaempferol species that binds to HSA, namely the anion generated by deprotonation of the hydroxyl group in position 7. This approach constitutes a convenient method for evidencing the binding species and for determining its conformation in the binding pocket of the protein. Its main advantage over the UV-vis absorption method lays in the fact that only the bound ligand species gives an ICD signal.

Determination of the Absolute Configurations Using Exciton Chirality Method for Vibrational Circular Dichroism: Right Answers for the Wrong Reasons?

Science.gov (United States)

Covington, Cody L; Nicu, Valentin P; Polavarapu, Prasad L

2015-10-22

Quantum chemical (QC) predictions of vibrational circular dichroism (VCD) spectra for the keto form of 3-benzoylcamphor and conformationally flexible diacetates of spiroindicumide A and B are presented. The exciton chirality (EC) model has been briefly reviewed, and a procedure to evaluate the relevance of the EC model has been presented. The QC results are compared with literature experimental VCD spectra as well as with those obtained using the EC model for VCD. These comparisons reveal that the EC contributions to bisignate VCD couplets associated with the C═O stretching vibrations of benzoylcamphor, spiroindicumide A diacetate, and spiroindicumide B diacetate are only ∼30%, ∼3%, and ∼15%, respectively. With such meager EC contributions, the correct absolute configurations (ACs) suggested in the literature for spiroindicumide A diacetate and spiroindicumide B diacetate molecules using the EC concepts can be considered fortuitous. The possibilities for obtaining wrong AC predictions using the EC concepts for VCD are identified, and guidelines for the future use of this model are presented.

X-RAY CIRCULAR-DICHROISM AND LOCAL MAGNETIC-FIELDS

NARCIS (Netherlands)

CARRA, P; THOLE, BT; ALTARELLI, M; WANG, XD

1993-01-01

Sum rules are derived for the circular dichroic response of a core line (CMXD). They relate the intensity of the CMXD signal to the ground-state expectation value of the magnetic field operators (orbital, spin, and magnetic dipole) of the valence electrons. The results obtained are discussed and

Detection of a weak ring current in a nonaromatic porphyrin nanoring using magnetic circular dichroism.

Science.gov (United States)

Kowalska, Patrycja; Peeks, Martin D; Roliński, Tomasz; Anderson, Harry L; Waluk, Jacek

2017-12-13

We compare the absorption and magnetic circular dichroism (MCD) spectra of a series of porphyrin oligomers - dimer, tetramer, and hexamer - bound in a linear or cyclic fashion. The MCD signal is extremely weak for low energy transitions in the linear oligomers, but it is amplified when the cyclic porphyrin hexamer binds a template, restricting rotational freedom. The appearance of Faraday A terms in the MCD spectra demonstrates the presence of a magnetic moment, and thus, uncompensated electronic current. The value of the excited state magnetic moment estimated from the A term is very low compared with those of monomeric porphyrins, which confirms the nonaromatic character of the cyclic array and the lack of a global ring current in the ground state of the neutral nanoring. DFT calculations predict the absorption and MCD patterns reasonably well, but fail to reproduce the MCD sign inversion observed in substituted monomeric zinc porphyrins ("soft" chromophores). Interestingly, a correct sign pattern is predicted by INDO/S calculations. Analysis of the MCD spectra of the monomeric porphyrin unit allowed us to distinguish between two close-lying lowest energy transitions, which some previous assignments placed further apart. The present results prove the usefulness of MCD not only for deconvolution and assignment of electronic transitions, but also as a sensitive tool for detecting electronic ring currents.

A high-performance liquid chromatography-electronic circular dichroism online method for assessing the absolute enantiomeric excess and conversion ratio of asymmetric reactions

Science.gov (United States)

Zhang, Xiang; Wang, Mingchao; Li, Li; Yin, Dali

2017-03-01

Asymmetric reactions often need to be evaluated during the synthesis of chiral compounds. However, traditional evaluation methods require the isolation of the individual enantiomer, which is tedious and time-consuming. Thus, it is desirable to develop simple, practical online detection methods. We developed a method based on high-performance liquid chromatography-electronic circular dichroism (HPLC-ECD) that simultaneously analyzes the material conversion ratio and absolute optical purity of each enantiomer. In particular, only a reverse-phase C18 column instead of a chiral column is required in our method because the ECD measurement provides a g-factor that describes the ratio of each enantiomer in the mixtures. We used our method to analyze the asymmetric hydrosilylation of β-enamino esters, and we discussed the advantage, feasibility, and effectiveness of this new methodology.

Probing Magnetism in the Vortex Phase of PuCoGa_{5} by X-Ray Magnetic Circular Dichroism.

Science.gov (United States)

Magnani, N; Eloirdi, R; Wilhelm, F; Colineau, E; Griveau, J-C; Shick, A B; Lander, G H; Rogalev, A; Caciuffo, R

2017-10-13

We measure x-ray magnetic circular dichroism (XMCD) spectra at the Pu M_{4,5} absorption edges from a newly prepared high-quality single crystal of the heavy-fermion superconductor ^{242}PuCoGa_{5}, exhibiting a critical temperature T_{c}=18.7  K. The experiment probes the vortex phase below T_{c} and shows that an external magnetic field induces a Pu 5f magnetic moment at 2 K equal to the temperature-independent moment measured in the normal phase up to 300 K by a superconducting quantum interference device. This observation is in agreement with theoretical models claiming that the Pu atoms in PuCoGa_{5} have a nonmagnetic singlet ground state resulting from the hybridization of the conduction electrons with the intermediate-valence 5f electronic shell. Unexpectedly, XMCD spectra show that the orbital component of the 5f magnetic moment increases significantly between 30 and 2 K; the antiparallel spin component increases as well, leaving the total moment practically constant. We suggest that this indicates a low-temperature breakdown of the complete Kondo-like screening of the local 5f moment.

Circular dichroism studies of low molecular weight hydrogelators: The use of SRCD and addressing practical issues.

Science.gov (United States)

Sitsanidis, Efstratios D; Piras, Carmen C; Alexander, Bruce D; Siligardi, Giuliano; Jávorfi, Tamás; Hall, Andrew J; Edwards, Alison A

2018-04-12

Circular dichroism (CD) spectroscopy has been used extensively for the investigation of the conformation and configuration of chiral molecules, but its use for evaluating the mode of self-assembly in soft materials has been limited. Herein, we report a protocol for the study of such materials by electronic CD spectroscopy using commercial/benchtop instruments and synchrotron radiation (SR) using the B23 beamline available at Diamond Light Source. The use of the B23 beamtime for SRCD was advantageous because of the unique enhanced spatial resolution achieved because of its highly collimated and small beamlight cross section (ca. 250 μm) and higher photon flux in the far UV region (175-250 nm) enhancing the signal-to-noise ratio relative to benchtop CD instruments. A set of low molecular weight (LMW) hydrogelators, comprising two Fmoc-protected enantiomeric monosaccharides and one Fmoc dipeptide (Fmoc-FF), were studied. The research focused on the optimization of sample preparation and handling, which then enabled the characterization of sample conformational homogeneity and thermal stability. CD spectroscopy, in combination with other spectroscopic techniques and microscopy, will allow a better insight into the self-assembly of chiral building blocks into higher order structural architectures. © 2018 Wiley Periodicals, Inc.

Protein fiber linear dichroism for structure determination and kinetics in a low-volume, low-wavelength couette flow cell

OpenAIRE

Dafforn, Tim; Rajendra, Jacindra; Halsall, David J.; Serpell, Louise C.; Rodger, Alison

2004-01-01

High-resolution structure determination of soluble globular proteins relies heavily on x-ray crystallography techniques. Such an approach is often ineffective for investigations into the structure of fibrous proteins as these proteins generally do not crystallize. Thus investigations into fibrous protein structure have relied on less direct methods such as x-ray fiber diffraction and circular dichroism. Ultraviolet linear dichroism has the potential to provide additional information on the st...

Magnetocrystalline Anisotropy of Magnetic Grains in Co80Pt20:Oxide Thin Films Probed by X-ray Magnetic Circular Dichroism

Energy Technology Data Exchange (ETDEWEB)

Zhang, W.; Morton, S. A.; Wong, P. K. J.; Arenholz, E.; Lu, B.; Cheng, T. Y.; Xu, Y. B.; Laan, G. van der; Hu, X.F

2011-01-12

Using angle-dependent x-ray magnetic circular dichroism, we have measured magnetic hysteresis loops at the Co L2,3 edges of oxide-doped Co80Pt20 thin films. The magnetocrystalline anisotropy energy (MAE) of the Co atoms, which is the main source of the magnetocrystalline anisotropy of the CoPt magnetic grains, has been determined directly from these element-specific hysteresis loops. When the oxide volume fraction (OVF) is increased from 16.6% to 20.7%, the Co MAE has been found to decrease from 0.117 meV/atom to 0.076 meV/atom. While a larger OVF helps one to achieve a smaller grain size, it reduces the magnetocrystalline anisotropy, as demonstrated unambiguously from the direct Co MAE measurements. Our results suggest that those Co80Pt20:oxide films with an OVF between 19.1% and 20.7% are suitable candidates for high-density magnetic recording.

The polarization-angular structure and elliptical dichroism of the cross sections for three-photon bound-bound transitions in atoms

International Nuclear Information System (INIS)

Manakov, N.L.; Merem'yanin, A.V.

1997-01-01

Using the electric dipole approximation, we present, in invariant form, the cross section of an arbitrary three-photon transition between the discrete states of an atom with total angular momenta J i and J f . The cross section contains scalar and mixed products of the photon polarization vectors, and invariant atomic parameters dependent only on the photon frequencies. We determine the number of independent atomic parameters at fixed values of J i and J f and obtain their explicit expressions in terms of the reduced composite dipole matrix elements. The polarization dependence of the cross sections is expressed in terms of the degrees l and ξ of linear and circular photon polarizations. We analyze the phenomenon of dissipation-induced circular dichroism in three-photon processes, i.e., the difference Δ of the cross sections for opposite signs of the degree of circular polarization of all the photons. We study in detail the case of two identical photons and the phenomenon of elliptical dichroism, when Δ∼lξ holds and dichroism occurs only when the photons are elliptically polarized, with 0< vertical bar ξ vertical bar <1. Finally, we discuss the dissipation-induced effects of atom polarization in three-photon processes involving linearly polarized or unpolarized photons

Magnetic circular dichroism of LaMn sub 1 sub - sub x Al sub x O sub 3 sub + subdelta series of samples

CERN Document Server

Banerjee, A; Krishnan, R V; Dasannacharya, B A; Muro, T; Saitoh, Y; Imada, S; Suga, S

2003-01-01

We report magnetic circular dichroism (MCD) studies on the polycrystalline LaMn sub 1 sub - sub x Al sub x O sub 3 sub + subdelta series with x=0-0.2. The Mn-2p MCD was recorded in the temperature range from 45 to 300 K for samples with x=0, 0.075, 0.1 and 0.15. It was seen that unlike ac-susceptibility no second transition in MCD was observed at lower temperatures in the samples with x>=0.075 indicating that it is not intrinsic to the samples but arise out of the dynamics of ferromagnetic clusters in the polycrystalline sample. More significantly, the MCD signal persists even 100 K above the ferromagnetic T sub C confirming that the observation of the magnetic correlation above T sub C in bulk measurement is intrinsic to this type of systems.

Magnetic x-ray circular dichroism in spin-polarized photoelectron diffraction

International Nuclear Information System (INIS)

Waddill, G.D.; Tobin, J.G.

1994-01-01

The first structural determination with spin-polarized, energy-dependent photoelectron diffraction using circularly-polarized x-rays is reported for Fe films on Cu(001). Circularly-polarized x-rays produced spin-polarized photoelectrons from the Fe 2p doublet, and intensity asymmetries in the 2p 3/2 level are observed. Fully spin-specific multiple scattering calculations reproduced the experimentally-determined energy and angular dependences. A new analytical procedure which focuses upon intensity variations due to spin-dependent diffraction is introduced. A sensitivity to local geometric and magnetic structure is demonstrated

Valley Zeeman splitting of monolayer MoS2 probed by low-field magnetic circular dichroism spectroscopy at room temperature

Science.gov (United States)

Wu, Y. J.; Shen, C.; Tan, Q. H.; Shi, J.; Liu, X. F.; Wu, Z. H.; Zhang, J.; Tan, P. H.; Zheng, H. Z.

2018-04-01

The valley Zeeman splitting of monolayer two-dimensional (2D) materials in the magnetic field plays an important role in the valley and spin manipulations. In general, a high magnetic field (6-65 T) and low temperature (2-30 K) were two key measurement conditions to observe the resolvable valley Zeeman splitting of monolayer 2D materials in current reported experiments. In this study, we experimentally demonstrate an effective measurement scheme by employing magnetic circular dichroism (MCD) spectroscopy, which enables us to distinguish the valley Zeeman splitting under a relatively low magnetic field of 1 T at room temperature. MCD peaks related to both A and B excitonic transitions in monolayer MoS2 can be clearly observed. Based on the MCD spectra under different magnetic fields (-3 to 3 T), we obtained the valley Zeeman splitting energy and the g-factors of A and B excitons, respectively. Our results show that MCD spectroscopy is a high-sensitive magneto-optical technique to explore the valley and spin manipulation in 2D materials.

Magnetic circular Dichroism and Faraday rotation of cesium-argon excimers and cesium dimers

International Nuclear Information System (INIS)

Islam, M.A.

1981-01-01

Magnetic Circular Dichroism (MCD) and Faraday Rotation (FR) of excimer absorption bands in gases are measured to obtain the first direct information about the angular momentum quantum numbers and the angular momentum coupling schemes of excimer molecules. So far, there has been no experimental method to obtain information about the axial angular momentum and the angular momentum coupling schemes of excimer molecules. In this experiment, the MCD and the FR of cesium-argon excimer and cesium dimer absorption bands between 5000 A and 10,000 A are measured for the range of temperature from 116 0 to 355 0 C. Of particular interest is the blue wing of D 2 line in cesium which has been the subject of vigorous investigation. The measured MCD data at the blue wing of D 2 line clearly shows that the assignment of 2 μ/sub 1/2/ to this excited state assuming Hund's case (b) is a poor approximation. By a simple inspection of the MCD data, it is found that the coupling scheme is more nearly Hund's case (c) than Hynd's case (b). Several other new and interesting results are obtained. The blue wing associated with 5D transition in atomic cesium is devoid of MCD and exhibits strong MCD in the red wings. Thus, the assignment of 2 μ/sub 1/2/ and 2 π to the blue and red wings, respectively, assuming Hund's case (a) and (b), is a very good approximation. Again the yellow-green band associated with 7s-6s transition in atomic cesium shows no MCD. It is therefore also a good approximation to assign 2 μ/sub 1/2/ to the upper state assuming Hund's case (b). Much more information can be obtained by a detailed analysis of the MCD data

Lanthanide tris(β-diketonates) as useful probes for chirality determination of biological amino alcohols in vibrational circular dichroism: ligand to ligand chirality transfer in lanthanide coordination sphere.

Science.gov (United States)

Miyake, Hiroyuki; Terada, Keiko; Tsukube, Hiroshi

2014-06-01

A series of lanthanide tris(β-diketonates) functioned as useful chirality probes in the vibrational circular dichroism (VCD) characterization of biological amino alcohols. Various chiral amino alcohols induced intense VCD signals upon ternary complexation with racemic lanthanide tris(β-diketonates). The VCD signals observed around 1500 cm(-1) (β-diketonate IR absorption region) correlated well with the stereochemistry and enantiomeric purity of the targeted amino alcohol, while the corresponding monoalcohol, monoamine, and diol substrates induced very weak VCD signals. The high-coordination number and dynamic property of the lanthanide complex offer an effective chirality VCD probing of biological substrates. © 2014 Wiley Periodicals, Inc.

Scanning differential polarization microscope: Its use to image linear and circular differential scattering

International Nuclear Information System (INIS)

Mickols, W.; Maestre, M.F.

1988-01-01

A differential polarization microscope that couples the sensitivity of single-beam measurement of circular dichroism and circular differential scattering with the simultaneous measurement of linear dichroism and linear differential scattering has been developed. The microscope uses a scanning microscope stage and single-point illumination to give the very shallow depth of field found in confocal microscopy. This microscope can operate in the confocal mode as well as in the near confocal condition that can allow one to program the coherence and spatial resolution of the microscope. This microscope has been used to study the change in the structure of chromatin during the development of sperm in Drosophila

The amide III vibrational circular dichroism band as a probe to detect conformational preferences of alanine dipeptide in water.

Science.gov (United States)

Mirtič, Andreja; Merzel, Franci; Grdadolnik, Jože

2014-07-01

The conformational preferences of blocked alanine dipeptide (ADP), Ac-Ala-NHMe, in aqueous solution were studied using vibrational circular dichroism (VCD) together with density functional theory (DFT) calculations. DFT calculations of three most representative conformations of ADP surrounded by six explicit water molecules immersed in a dielectric continuum have proven high sensitivity of amide III VCD band shape that is characteristic for each conformation of the peptide backbone. The polyproline II (PII ) and αR conformation of ADP are associated with a positive VCD band while β conformation has a negative VCD band in amide III region. Knowing this spectral characteristic of each conformation allows us to assign the experimental amide III VCD spectrum of ADP. Moreover, the amide III region of the VCD spectrum was used to determine the relative populations of conformations of ADP in water. Based on the interpretation of the amide III region of VCD spectrum we have shown that dominant conformation of ADP in water is PII which is stabilized by hydrogen bonded water molecules between CO and NH groups on the peptide backbone. Copyright © 2014 Wiley Periodicals, Inc.

Optical fiber spectrophotometer

International Nuclear Information System (INIS)

Zhuang Weixin; Tian Guocheng; Ye Guoan; Zhou Zhihong; Cheng Weiwei; Huang Lifeng; Liu Suying; Tang Yanji; Hu Jingxin; Zhao Yonggang

1998-12-01

A method called 'Two Arm's Photo out and Electricity Send-back' is introduced. UV-365 UV/VIS/NIR spectrophotometer has been reequipped by this way with 5 meters long optical fiber. Another method called 'One Arm's Photo out and Photo Send-back' is also introduced. λ 19 UV/VIS/NIR spectrophotometer has been reequipped by this way with 10 meters long optical fiber. Optical fiber spectrophotometer can work as its main set. So it is particularly applicable to radio activity work

Element-specific observation of the ferromagnetic ordering process in UCoAl via soft x-ray magnetic circular dichroism

Science.gov (United States)

Takeda, Yukiharu; Saitoh, Yuji; Okane, Tetsuo; Yamagami, Hiroshi; Matsuda, Tatsuma D.; Yamamoto, Etsuji; Haga, Yoshinori; Ōnuki, Yoshichika

2018-05-01

We have performed soft x-ray magnetic circular dichroism (XMCD) experiments on the itinerant-electron metamagnet UCoAl at the U 4 d -5 f (N4 ,5) and Co 2 p -3 d (L2 ,3) absorption edges in order to investigate the magnetic properties of the U 5 f and Co 3 d electrons separately. From the line shape of the XMCD spectrum, it is deduced that the orbital magnetic moment of the Co 3 d electrons is unusually large. Through the systematic temperature (T )- and magnetic field (H )-dependent XMCD measurements, we have obtained two types of the magnetization curve as a function of H and T (M-H curve and M-T curve, respectively). The metamagnetic transition from a paramagnetic state to a field-induced ferromagnetic state was clearly observed under 15 K at HM. The value of the HM and its T dependence agree well between the U and Co sites, and the bulk magnetization. Whereas, we have discovered the remarkable differences in the M-H and M-T curves between the U and Co sites. The present findings clearly show that the role of the Co 3 d electrons should be considered more carefully in order to understand the origin of the magnetic ordering in UCoAl.

TD-DFT investigation of the magnetic circular dichroism spectra of some purine and pyrimidine bases of nucleic acids.

Science.gov (United States)

Fahleson, Tobias; Kauczor, Joanna; Norman, Patrick; Santoro, Fabrizio; Improta, Roberto; Coriani, Sonia

2015-05-28

We present a computational study of the magnetic circular dichroism (MCD) spectra in the 200-300 nm wavelength region of purine and its derivative hypoxanthine, as well as of the pyrimidine bases of nucleic acids uracil, thymine, and cytosine, using the B3LYP and CAM-B3LYP functionals. Solvent effects are investigated within the polarizable continuum model and by inclusion of explicit water molecules. In general, the computed spectra are found to be in good agreement with the experimental ones, apart from some overall blue shifts. Both the pseudo-A term shape of the MCD spectra of the purines and the B term shape of the spectra of pyrimidine bases are reproduced. Our calculations also correctly reproduce the reversed phase of the MCD bands in purine compared to that of its derivatives present in nucleic acids. Solvent effects are sizable and system specific, but they do not in general alter the qualitative shape of the spectra. The bands are dominated by the bright π → π* transitions, and our calculations in solution nicely reproduce their energy differences, improving the estimates obtained in the gas phase. Shoulders are predicted for purine and uracil due to n → π* excitations, but they are too weak to be observed in the experiment.

Vibrational circular dichroism from ab initio molecular dynamics and nuclear velocity perturbation theory in the liquid phase

Energy Technology Data Exchange (ETDEWEB)

Scherrer, Arne [Martin-Luther-Universität Halle-Wittenberg, Institut für Chemie, von-Danckelmann-Platz 4, 06120 Halle (Germany); Département de Chimie, École Normale supérieure, PSL Research University, UPMC Univ Paris 06, CNRS, PASTEUR, 24 rue Lhomond, 75005 Paris (France); Sorbonne Universités, UPMC Univ Paris 06, ENS, CNRS, PASTEUR, 75005 Paris (France); Vuilleumier, Rodolphe, E-mail: rodolphe.vuilleumier@ens.fr [Département de Chimie, École Normale supérieure, PSL Research University, UPMC Univ Paris 06, CNRS, PASTEUR, 24 rue Lhomond, 75005 Paris (France); Sorbonne Universités, UPMC Univ Paris 06, ENS, CNRS, PASTEUR, 75005 Paris (France); Sebastiani, Daniel, E-mail: daniel.sebastiani@chemie.uni-halle.de [Martin-Luther-Universität Halle-Wittenberg, Institut für Chemie, von-Danckelmann-Platz 4, 06120 Halle (Germany)

2016-08-28

We report the first fully ab initio calculation of dynamical vibrational circular dichroism spectra in the liquid phase using nuclear velocity perturbation theory (NVPT) derived electronic currents. Our approach is rigorous and general and thus capable of treating weak interactions of chiral molecules as, e.g., chirality transfer from a chiral molecule to an achiral solvent. We use an implementation of the NVPT that is projected along the dynamics to obtain the current and magnetic dipole moments required for accurate intensities. The gauge problem in the liquid phase is resolved in a twofold approach. The electronic expectation values are evaluated in a distributed origin gauge, employing maximally localized Wannier orbitals. In a second step, the gauge invariant spectrum is obtained in terms of a scaled molecular moments, which allows to systematically include solvent effects while keeping a significant signal-to-noise ratio. We give a thorough analysis and discussion of this choice of gauge for the liquid phase. At low temperatures, we recover the established double harmonic approximation. The methodology is applied to chiral molecules ((S)-d{sub 2}-oxirane and (R)-propylene-oxide) in the gas phase and in solution. We find an excellent agreement with the theoretical and experimental references, including the emergence of signals due to chirality transfer from the solute to the (achiral) solvent.

Characterization of linear forms of the circular enterocin AS-48 obtained by limited proteolysis

NARCIS (Netherlands)

Montalbán-López, Manuel; Spolaore, Barbara; Pinato, Odra; Martínez-Bueno, Manuel; Valdivia, Eva; Maqueda, Mercedes; Fontana, Angelo

2008-01-01

AS-48 is a 70-residue circular peptide from Enterococcus faecalis with a broad antibacterial activity. Here, we produced by limited proteolysis a protein species carrying a single nicking and fragments of 55 and 38 residues. Nicked AS-48 showed a lower helicity by far-ultraviolet circular dichroism

Direct observation of high-spin states in manganese dimer and trimer cations by x-ray magnetic circular dichroism spectroscopy in an ion trap

Energy Technology Data Exchange (ETDEWEB)

Zamudio-Bayer, V. [Physikalisches Institut, Universität Freiburg, Stefan-Meier-Straße 21, 79104 Freiburg (Germany); Institut für Methoden und Instrumentierung der Forschung mit Synchrotronstrahlung, Helmholtz-Zentrum Berlin für Materialien und Energie GmbH, Albert-Einstein-Straße 15, 12489 Berlin (Germany); Hirsch, K.; Langenberg, A.; Kossick, M. [Institut für Methoden und Instrumentierung der Forschung mit Synchrotronstrahlung, Helmholtz-Zentrum Berlin für Materialien und Energie GmbH, Albert-Einstein-Straße 15, 12489 Berlin (Germany); Institut für Optik und Atomare Physik, Technische Universität Berlin, Hardenbergstraße 36, 10623 Berlin (Germany); Ławicki, A.; Lau, J. T., E-mail: tobias.lau@helmholtz-berlin.de [Institut für Methoden und Instrumentierung der Forschung mit Synchrotronstrahlung, Helmholtz-Zentrum Berlin für Materialien und Energie GmbH, Albert-Einstein-Straße 15, 12489 Berlin (Germany); Terasaki, A. [Cluster Research Laboratory, Toyota Technological Institute, 717-86 Futamata, Ichikawa, Chiba 272-0001 (Japan); Department of Chemistry, Kyushu University, 6-10-1 Hakozaki, Higashi-ku, Fukuoka 812-8581 (Japan); Issendorff, B. von [Physikalisches Institut, Universität Freiburg, Stefan-Meier-Straße 21, 79104 Freiburg (Germany)

2015-06-21

The electronic structure and magnetic moments of free Mn{sub 2}{sup +} and Mn{sub 3}{sup +} are characterized by 2p x-ray absorption and x-ray magnetic circular dichroism spectroscopy in a cryogenic ion trap that is coupled to a synchrotron radiation beamline. Our results directly show that localized magnetic moments of 5 μ{sub B} are created by 3d{sup 5}({sup 6}S) states at each ionic core, which are coupled ferromagnetically to form molecular high-spin states via indirect exchange that is mediated in both cases by a delocalized valence electron in a singly occupied 4s derived antibonding molecular orbital with an unpaired spin. This leads to total magnetic moments of 11 μ{sub B} for Mn{sub 2}{sup +} and 16 μ{sub B} for Mn{sub 3}{sup +}, with no contribution of orbital angular momentum.

Circularly polarized luminescence of syndiotactic polystyrene

Science.gov (United States)

Rizzo, Paola; Abbate, Sergio; Longhi, Giovanna; Guerra, Gaetano

2017-11-01

Syndiotactic polystyrene (s-PS) films, when crystallized from the amorphous state by temporary sorption of non-racemic guest molecules (like carvone) not only exhibit unusually high optical activity, both in the UV-Visible and Infrared ranges, but also present circularly polarized luminescence (CPL) with high dissymmetry ratios (g = ΔI/I values in the range 0.02-0.03). Experimental evidences provide support, rather than to the usual molecular circular dichroism, to a supramolecular chiral optical response being extrinsic to the site of photon absorption and emission, possibly associated with a helical morphology of s-PS crystallites.

Searching for Models Exhibiting High Circularly Polarized Luminescence: the Electroactive Inherently Chiral Oligothiophenes.

Science.gov (United States)

Benincori, Tiziana; Appoloni, Giulio; Mussini, Patrizia Romana; Arnaboldi, Serena; Cirilli, Roberto; Quartapelle Procopio, Elsa; Panigati, Monica; Abbate, Sergio; Mazzeo, Giuseppe; Longhi, Giovanna

2018-05-02

Two new inherently chiral oligothiophenes characterized by the atropisomeric 3,3'-bithianaphtene scaffold functionalized with fused ring bithiophene derivatives, namely 4H-cyclopenta [2,1-b3:4b']dithiophene (CPDT) and dithieno[3,3-b:2',3'-d]pyrrole (DTP), were synthesized. The racemates were fully characterized and resolved into antipodes by enantioselective HPLC. The enantiomers were analyzed through different chiroptical techniques: electronic circular dichroism (ECD) and vibrational circular dichroism (VCD) were employed to attribute the absolute configuration (AC). Comparison of experimental and calculated VCD spectra confirmed the DFT calculated conformational characteristics. The compound functionalized with two CPDT units was oxidized with FeCl3 and ECD and CPL of the resulting material were measured. Circularly Polarized Luminescence (CPL) was measured in order to verify if inherently chiral oligothiophenes could be promising systems for chiral photonics applications. © 2018 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim.

Dzyaloshinskii-Moriya interaction in α -Fe2O3 measured by magnetic circular dichroism in resonant inelastic soft x-ray scattering

Science.gov (United States)

Miyawaki, Jun; Suga, Shigemasa; Fujiwara, Hidenori; Urasaki, Masato; Ikeno, Hidekazu; Niwa, Hideharu; Kiuchi, Hisao; Harada, Yoshihisa

2017-12-01

Fe L2 ,3-edge x-ray absorption spectra (XAS) and magnetic circular dichroism (MCD) in resonant inelastic x-ray scattering (RIXS) of α -Fe2O3 were measured to identify the electronic structure responsible for its weak ferromagnetism caused by the Dzyaloshinskii-Moriya interaction (DMI) at room temperature. In contrast to negligible MCD in XAS, MCD in RIXS (RIXS-MCD) was clearly observed in the d d excitation at 1.8 eV via excitation to charge-transfer states. Furthermore, RIXS-MCD showed a crystal orientation dependence, indicating that the observed RIXS-MCD originated from DMI. The observed RIXS-MCD is well described by ab initio charge-transfer multiplet calculations, revealing that the RIXS-MCD derives from spin flip excitations at delocalized eg orbitals. By the combination of the experiments and calculations, RIXS-MCD has unraveled that the origin of DMI in α -Fe2O3 is the eg orbitals, which are strongly hybridized with the 2 p orbitals of oxygen atoms. The results demonstrate the importance of RIXS-MCD for identifying the electronic structure related to DMI.

Ag(I)-mediated homo and hetero pairs of guanosine and cytidine: monitoring by circular dichroism spectroscopy.

Science.gov (United States)

Goncharova, Iryna

2014-01-24

Ag(I)-containing compounds are attractive as antibacterial and antifungal agents. The renewed interest in the application of silver(I) compounds has led to the need for detailed knowledge of the mechanism of their action. One of the possible ways is the coordination of Ag(I) to G-C pairs of DNA, where Ag(+) ions form Ag(I)-mediated base pairs and inhibit the transcription. Herein, a systematic chiroptical study on silver(I)-mediated homo and mixed pairs of the C-G complementary-base derivatives cytidine(C) and 5'-guanosine monophosphate(G) in water is presented. Ag(I)-mediated homo and hetero pairs of G and C and their self-assembled species were studied under two pH levels (7.0 and 10.0) by vibrational (VCD) and electronic circular dichroism(ECD). VCD was used for the first time in this field and showed itself to be a powerful method for obtaining specific structural information in solution. Based on results of the VCD experiments, the different geometries of the homo pairs were proposed under pH 7.0 and 10.0. ECD was used as a diagnostic tool to characterize the studied systems and as a contact point between the previously defined structures of the metal or proton mediated pairs of nucleobases and the systems studied here. On the basis of the obtained data, the formation of the self-assembled species of cytidine with a structure similar to the i-motif structure in DNA was proposed at pH 10.0. Copyright © 2013 Elsevier B.V. All rights reserved.

X-ray magnetic circular dichroism in d and f ferromagnetic materials: recent theoretical progress. Part II

International Nuclear Information System (INIS)

Antonov, V.N.; Shpak, A.P.; Yares'ko, A.N.

2008-01-01

The present state of theoretical understanding of the x-ray magnetic circular dichroism (XMCD) of 4f and 5f compounds is reviewed. Energy band theory based upon the local spin-density approximation (LSDA) describes the XMCD spectra of transition metal compounds with high accuracy. However, the LSDA does not suffice for lanthanide compounds which have a correlated 4f shell. A satisfactory description of the XMCD spectra could be obtained by using a generalization of the LSDA, in which explicitly f electron Coulomb correlations are taken into account (LSDA+U approach). As examples of this group we consider the compound GdN. We also consider uranium 5f compounds. In those compounds where the 5f electrons are rather delocalized, the LSDA describes the XMCD spectra reasonably well. As an example of this group we consider UFe 2 . Particular differences occur for uranium compounds in which the 5f electrons are neither delocalized nor localized, but more or less semilocalized. Typical examples are UXAl (X=Co, Rh, and Pt), and UX (X=S, Se, Te). However, the semilocalized 5f's are not inert, but their interaction with conduction electrons plays an important role. We also consider the electronic structure and XMCD spectra of the heavy-fermion compounds UPt 3 , URu 2 Si 2 , UPd 2 Al 3 , UNi 2 Al 3 , and UBe 13 , where the degree of the 5f localization is increased in comparison with other uranium compounds. The electronic structure and XMCD spectra of UGe 2 which possesses simultaneously ferromagnetism and superconductivity also presented. Recently achieved improvements for describing 5f compounds are discussed

Circularly polarized light to study linear magneto-optics for ferrofluids: θ-scan technique

Science.gov (United States)

Meng, Xiangshen; Huang, Yan; He, Zhenghong; Lin, Yueqiang; Liu, Xiaodong; Li, Decai; Li, Jian; Qiu, Xiaoyan

2018-06-01

Circularly polarized light can be divided into two vertically linearly polarized light beams with  ±π/2 phase differences. In the presence of an external magnetic field, when circularly polarized light travels through a ferrofluid film, whose thickness is no more than that of λ/4 plate, magneto-optical, magnetic birefringence and dichroism effects cause the transmitted light to behave as elliptically polarized light. Using angular scan by a continuously rotating polarizer as analyzer, the angular (θ) distribution curve of relative intensity (T) corresponding to elliptically polarized light can be measured. From the T  ‑  θ curve having ellipsometry, the parameters such as the ratio of short to long axis, and angular orientation of the long axis to the vertical field direction can be obtained. Thus, magnetic birefringence and dichroism can be probed simultaneously by measuring magneto-optical, positive or negative birefringence and dichroism features from the transmission mode. The proposed method is called θ-scan technique, and can accurately determine sample stability, magnetic field direction, and cancel intrinsic light source ellipticity. This study may be helpful to further research done to ferrofluids and other similar colloidal samples with anisotropic optics.

Photoconductive detector of circularly polarized radiation based on a MIS structure with a CoPt layer

Science.gov (United States)

Kudrin, A. V.; Dorokhin, M. V.; Zdoroveishchev, A. V.; Demina, P. B.; Vikhrova, O. V.; Kalent'eva, I. L.; Ved', M. V.

2017-11-01

A photoconductive detector of circularly polarized radiation based on the metal-insulator-semiconductor structure of CoPt/(Al2O3/SiO2/Al2O3)/InGaAs/GaAs is created. The efficiency of detection of circularly polarized radiation is 0.75% at room temperature. The operation of the detector is based on the manifestation of the effect of magnetic circular dichroism in the CoPt layer, that is, the dependence of the CoPt transmission coefficient on the sign of the circular polarization of light and magnetization.

Multiband Circular Polarizer Based on Fission Transmission of Linearly Polarized Wave for X-Band Applications

Directory of Open Access Journals (Sweden)

Farman Ali Mangi

2016-01-01

Full Text Available A multiband circular polarizer based on fission transmission of linearly polarized wave for x-band application is proposed, which is constructed of 2 × 2 metallic strips array. The linear-to-circular polarization conversion is obtained by decomposing the linearly incident x-polarized wave into two orthogonal vector components of equal amplitude and 90° phase difference between them. The innovative approach of “fission transmission of linear-to-circular polarized wave” is firstly introduced to obtain giant circular dichroism based on decomposition of orthogonal vector components through the structure. It means that the incident linearly polarized wave is converted into two orthogonal components through lower printed metallic strips layer and two transmitted waves impinge on the upper printed strips layer to convert into four orthogonal vector components at the end of structure. This projection and transmission sequence of orthogonal components sustain the chain transmission of electromagnetic wave and can achieve giant circular dichroism. Theoretical analysis and microwave experiments are presented to validate the performance of the structure. The measured results are in good agreement with simulation results. In addition, the proposed circular polarizer exhibits the optimal performance with respect to the normal incidence. The right handed circularly polarized wave is emitted ranging from 10.08 GHz to 10.53 GHz and 10.78 GHz to 11.12 GHz, while the left handed circular polarized wave is excited at 10.54 GHz–10.70 GHz and 11.13 GHz–11.14 GHz, respectively.

Multichannel scanning spectrophotometer

International Nuclear Information System (INIS)

Lagutin, A.F.

1979-01-01

A spectrophotometer designed in the Crimea astrophysical observatory is described. The spectrophotometer is intended for the installation at the telescope to measure energy distribution in the star spectra in the 3100-8550 A range. The device is made according to the scheme with a fixed diffraction lattice. The choice of the optical kinematic scheme is explained. The main design elements are shown. Some singularities of the scanning drive kinematics are considered. The device performance is given

Protein fiber linear dichroism for structure determination and kinetics in a low-volume, low-wavelength couette flow cell.

Science.gov (United States)

Dafforn, Timothy R; Rajendra, Jacindra; Halsall, David J; Serpell, Louise C; Rodger, Alison

2004-01-01

High-resolution structure determination of soluble globular proteins relies heavily on x-ray crystallography techniques. Such an approach is often ineffective for investigations into the structure of fibrous proteins as these proteins generally do not crystallize. Thus investigations into fibrous protein structure have relied on less direct methods such as x-ray fiber diffraction and circular dichroism. Ultraviolet linear dichroism has the potential to provide additional information on the structure of such biomolecular systems. However, existing systems are not optimized for the requirements of fibrous proteins. We have designed and built a low-volume (200 microL), low-wavelength (down to 180 nm), low-pathlength (100 microm), high-alignment flow-alignment system (couette) to perform ultraviolet linear dichroism studies on the fibers formed by a range of biomolecules. The apparatus has been tested using a number of proteins for which longer wavelength linear dichroism spectra had already been measured. The new couette cell has also been used to obtain data on two medically important protein fibers, the all-beta-sheet amyloid fibers of the Alzheimer's derived protein Abeta and the long-chain assemblies of alpha1-antitrypsin polymers.

Ultraviolet magnetic circular dichroism study and x-ray absorption spectroscopy of zinc-blende type CrAs multilayer

International Nuclear Information System (INIS)

Mizuguchi, M.; Manago, T.; Akinaga, H.; Yamada, T.; Yagi-Watanabe, K.; Yuri, M.; Chen, C.T.; Shirai, M.

2004-01-01

Full text: Half-metallic ferromagnets such as CrO 2 and Heusler alloys have attracted a great deal of attention due to its application to spin-dependent device. We have predicted by first principle calculations that zinc-blende (zb) type CrAs, which normally exists in a MnP type, shows a half-metallic band structure, and succeeded in fabrication of this film. However, the epitaxial growth with maintaining a zb structure was limited up to around the nominal thickness of 3 nm. In this contribution, ultraviolet magnetic circular dichroism (MCD) and x-ray absorption spectroscopy (XAS) of CrAs multilayers are reported. These multilayers include zb-CrAs layers and low-temperature GaAs layers stacked alternately, and total thicknesses of zb- CrAs are thicker than 3 nm. Incident beam with the photon energy from 4 to 8 eV were used, and samples were attached on a magnet with the magnetic field of 1.0 T for the MCD measurements. Strong signal with the peak top at 6.5 eV is observed in the MCD spectrum. It can be seen that the experimental spectrum has a good agreement with the theoretical one, which indicates the formation of a superstructure as designed. It was also clarified by the XAS measurement using incident beam from 560 to 600 eV that peak positions of these multilayers shift systematically according to the thickness of each layer. The CrAs/GaAs multilayer is also expected to possess a half-metallic property by the theoretical calculation, therefore, the present result shows the multilayer will be the promising candidate as the spin electronics material

Intra- versus Intermolecular Hydrogen Bonding: Solvent-Dependent Conformational Preferences of a Common Supramolecular Binding Motif from 1 H NMR and Vibrational Circular Dichroism Spectra.

Science.gov (United States)

Demarque, Daniel P; Merten, Christian

2017-12-19

When predicting binding properties of small molecules or larger supramolecular aggregates, intra- and intermolecular hydrogen bonds are often considered the most important factor. Spectroscopic techniques such as 1 H NMR spectroscopy are typically utilized to characterize such binding events, but interpretation is often qualitative and follows chemical intuition. In this study, we compare the effects of intramolecular hydrogen bonding and solvation on two chiral 2,6-pyridinediyl-dialkylamides. In comparison with 1 H NMR spectroscopy, vibrational circular dichroism (VCD) spectroscopy proved to be more sensitive to conformational changes. In fact, the change of the solvent from CDCl 3 to [D 6 ]DMSO generates mirror-image VCD spectra for the same enantiomer. Here, the common sense that the sterically less hindered group is more prone to solvation proved to be wrong according predicted VCD spectra, which clearly show that both asymmetric amide hydrogens are equally likely to be solvated, but never simultaneously. The competition between intra- and intermolecular hydrogen bonding and their importance for a correct prediction of spectral properties are discussed. © 2017 Wiley-VCH Verlag GmbH & Co. KGaA, Weinheim.

Circular dichroism and site-directed spin labeling reveal structural and dynamical features of high-pressure states of myoglobin

Science.gov (United States)

Lerch, Michael T.; Horwitz, Joseph; McCoy, John; Hubbell, Wayne L.

2013-01-01

Excited states of proteins may play important roles in function, yet are difficult to study spectroscopically because of their sparse population. High hydrostatic pressure increases the equilibrium population of excited states, enabling their characterization [Akasaka K (2003) Biochemistry 42:10875–85]. High-pressure site-directed spin-labeling EPR (SDSL-EPR) was developed recently to map the site-specific structure and dynamics of excited states populated by pressure. To monitor global secondary structure content by circular dichroism (CD) at high pressure, a modified optical cell using a custom MgF2 window with a reduced aperture is introduced. Here, a combination of SDSL-EPR and CD is used to map reversible structural transitions in holomyoglobin and apomyoglobin (apoMb) as a function of applied pressure up to 2 kbar. CD shows that the high-pressure excited state of apoMb at pH 6 has helical content identical to that of native apoMb, but reversible changes reflecting the appearance of a conformational ensemble are observed by SDSL-EPR, suggesting a helical topology that fluctuates slowly on the EPR time scale. Although the high-pressure state of apoMb at pH 6 has been referred to as a molten globule, the data presented here reveal significant differences from the well-characterized pH 4.1 molten globule of apoMb. Pressure-populated states of both holomyoglobin and apoMb at pH 4.1 have significantly less helical structure, and for the latter, that may correspond to a transient folding intermediate. PMID:24248390

Normal and reversed supramolecular chirality of insulin fibrils probed by vibrational circular dichroism at the protofilament level of fibril structure.

Science.gov (United States)

Kurouski, Dmitry; Dukor, Rina K; Lu, Xuefang; Nafie, Laurence A; Lednev, Igor K

2012-08-08

Fibrils are β-sheet-rich aggregates that are generally composed of several protofibrils and may adopt variable morphologies, such as twisted ribbons or flat-like sheets. This polymorphism is observed for many different amyloid associated proteins and polypeptides. In a previous study we proposed the existence of another level of amyloid polymorphism, namely, that associated with fibril supramolecular chirality. Two chiral polymorphs of insulin, which can be controllably grown by means of small pH variations, exhibit opposite signs of vibrational circular dichroism (VCD) spectra. Herein, using atomic force microscopy (AFM) and scanning electron microscopy (SEM), we demonstrate that indeed VCD supramolecular chirality is correlated not only by the apparent fibril handedness but also by the sense of supramolecular chirality from a deeper level of chiral organization at the protofilament level of fibril structure. Our microscopic examination indicates that normal VCD fibrils have a left-handed twist, whereas reversed VCD fibrils are flat-like aggregates with no obvious helical twist as imaged by atomic force microscopy or scanning electron microscopy. A scheme is proposed consistent with observed data that features a dynamic equilibrium controlled by pH at the protofilament level between left- and right-twist fibril structures with distinctly different aggregation pathways for left- and right-twisted protofilaments. Copyright © 2012 Biophysical Society. Published by Elsevier Inc. All rights reserved.

Itinerant ferromagnetism in the As 4p conduction band of Ba_{0.6}K_{0.4}Mn_{2}As_{2} identified by X-ray magnetic circular dichroism.

Science.gov (United States)

Ueland, B G; Pandey, Abhishek; Lee, Y; Sapkota, A; Choi, Y; Haskel, D; Rosenberg, R A; Lang, J C; Harmon, B N; Johnston, D C; Kreyssig, A; Goldman, A I

2015-05-29

X-ray magnetic circular dichroism (XMCD) measurements on single-crystal and powder samples of Ba_{0.6}K_{0.4}Mn_{2}As_{2} show that the ferromagnetism below T_{C}≈100  K arises in the As 4p conduction band. No XMCD signal is observed at the Mn x-ray absorption edges. Below T_{C}, however, a clear XMCD signal is found at the As K edge which increases with decreasing temperature. The XMCD signal is absent in data taken with the beam directed parallel to the crystallographic c axis indicating that the orbital magnetic moment lies in the basal plane of the tetragonal lattice. These results show that the previously reported itinerant ferromagnetism is associated with the As 4p conduction band and that distinct local-moment antiferromagnetism and itinerant ferromagnetism with perpendicular easy axes coexist in this compound at low temperature.

Optical and structural properties of plasma-treated Cordyceps bassiana spores as studied by circular dichroism, absorption, and fluorescence spectroscopy

Energy Technology Data Exchange (ETDEWEB)

Lee, Geon Joon, E-mail: gjlee@kw.ac.kr; Sim, Geon Bo; Choi, Eun Ha [Plasma Bioscience Research Center/Department of Electrical and Biological Physics, Kwangwoon University, Seoul 139-701 (Korea, Republic of); Kwon, Young-Wan [KU-KIST Graduate School of Converging Science and Technology, Korea University, Seoul 136-701 (Korea, Republic of); Kim, Jun Young; Jang, Siun; Kim, Seong Hwan, E-mail: piceae@naver.com [Department of Microbiology and Institute of Basic Sciences, Dankook University, Cheonan 330-714 (Korea, Republic of)

2015-01-14

To understand the killing mechanism of fungal spores by plasma treatment, the optical, structural, and biological properties of the insect pathogenic fungus Cordyceps bassiana spores were studied. A nonthermal atmospheric-pressure plasma jet (APPJ) was used to treat the spores in aqueous solution. Optical emission spectra of the APPJ acquired in air indicated emission peaks corresponding to hydroxyl radicals and atomic oxygen. When the APPJ entered the aqueous solution, additional reactive species were derived from the interaction of plasma radicals with the aqueous solution. Fluorescence and absorption spectroscopy confirmed the generation of hydroxyl radicals and hydrogen peroxide in the plasma-activated water (PAW). Spore counting showed that plasma treatment significantly reduced spore viability. Absorption spectroscopy, circular dichroism (CD) spectroscopy, and agarose gel electrophoresis of the DNA extracted from plasma-treated spores showed a reduction in spore DNA content. The magnitude of the dip in the CD spectrum was lower in the plasma-treated spores than in the control, indicating that plasma treatment causes structural modifications and/or damage to cellular components. Tryptophan fluorescence intensity was lower in the plasma-treated spores than in the control, suggesting that plasma treatment modified cell wall proteins. Changes in spore viability and DNA content were attributed to structural modification of the cell wall by reactive species coming from the APPJ and the PAW. Our results provided evidence that the plasma radicals and the derived reactive species play critical roles in fungal spore inactivation.

Dichroism in spinach chloroplasts

NARCIS (Netherlands)

Thomas, J.B.; Lierop, J.H. van; Ham, M. ten

1967-01-01

In spinach chloroplasts oriented at steel-water interfaces parallel to the light beam a distinct dichroism is measured at about 680 nm. This dichroism is minimal upon addition of sucrose up to a final concentration of 0.18 M to the medium, the dichroic ratio amounting to 1.02. It is concluded that

Modification of a commercial spectrophotometer for photoacoustic measurement

International Nuclear Information System (INIS)

Bandyopadhyay, S.; Harris, J.M.; Eyring, E.M.

1983-01-01

This note describes how a commercial UV-VIS-NIR spectrophotometer may be adapted to function as a double beam photoacoustic spectrophotometer operating at visible wavelengths. Modification of a Varian Cary 17 spectrophotometer was carried out first by dismounting the photomultiplier tube detector module and the cell compartment of the spectrophotometer. The sample and the reference beams were focused through two externally mounted quartz lenses onto the sample and reference photoacoustic cells, respectively

Investigation of a Spin Transition in a LaCoO3 Single Crystal by the Method of X-Ray Magnetic Circular Dichroism at the Cobalt K- and L 2,3-Edges

Science.gov (United States)

Sikolenko, V. V.; Troyanchuk, I. O.; Karpinsky, D. V.; Rogalev, A.; Wilhelm, F.; Rosenberg, R.; Prabhakaran, D.; Efimova, E. A.; Efimov, V. V.; Tiutiunnikov, S. I.; Bobrikov, I. A.

2018-02-01

Spin transitions of cobalt ions in LaCoO3 single crystals have been studied by the method of X-ray magnetic circular dichroism (XMCD) at the K- and L 2,3-edges of Co3+ ions. The orbital momentum of cobalt ions obtained for the K-edge at the 3 d level in the region of the spin transition in the temperature range from 25 to 120 K increases by a factor of approximately 1.6, whereas the slope of the magnetization curve value in the same temperature range and magnetic field increases by a factor of more than 10. XMCD experiments at the cobalt L 2,3-edges demonstrate gradual growth of the ratio of the orbital momentum to the spin one L/ S from 0.48 to 0.53 in the temperature range from 60 K to 120 K.

Biomolecular and structural analyses of cauliflower-like DNAs by ultraviolet, circular dichroism, and fluorescence spectroscopies in comparison with natural DNA.

Science.gov (United States)

Gill, Pooria; Ranjbar, Bijan; Saber, Reza; Khajeh, Khosro; Mohammadian, Mehdi

2011-07-01

Cauliflower-like DNAs are stem-loop DNAs that are fabricated periodically in inverted repetitions from deoxyribonucleic acid phosphates (dNTPs) by loop-mediated isothermal amplification (LAMP). Cauliflower-like DNAs have ladder-shape behaviors on gel electrophoresis, and increasing the time of LAMP leads to multiplying the repetitions, stem-loops, and electrophoretic bands. Cauliflower-like DNAs were fabricated via LAMP using two loop primers, two bumper primers, dNTPs, a λ-phage DNA template, and a Bst DNA polymerase in 75- and 90-min periods. These times led to manufacturing two types of cauliflower-like DNAs with different contents of inverted repetitions and stem-loops, which were clearly indicated by two comparable electrophoresis patterns in agarose gel. LAMP-fabricated DNAs and natural dsB-DNA (salmon genomic DNA) were dialyzed in Gomori phosphate buffer (10 mM, pH 7.4) to be isolated from salts, nucleotides, and primers. Dialyzed DNAs were studied using UV spectroscopy, circular dichroism spectropolarimetry, and fluorescence spectrophotometry. Structural analyses indicated reduction of the molecular ellipticity and extinction coefficients in comparison with B-DNA. Also, cauliflower-like DNAs demonstrated less intrinsic and more extrinsic fluorescence in comparison with natural DNA. The overwinding and lengthening of the cauliflower-like configurations of LAMP DNAs led to changes in physical parameters of this type of DNA in comparison with natural DNA. The results obtained introduced new biomolecular characteristics of DNA macromolecules fabricated within a LAMP process and show the effects of more inverted repeats and stem-loops, which are manufactured by lengthening the process.

A Low-Cost Quantitative Absorption Spectrophotometer

Science.gov (United States)

Albert, Daniel R.; Todt, Michael A.; Davis, H. Floyd

2012-01-01

In an effort to make absorption spectrophotometry available to high school chemistry and physics classes, we have designed an inexpensive visible light absorption spectrophotometer. The spectrophotometer was constructed using LEGO blocks, a light emitting diode, optical elements (including a lens), a slide-mounted diffraction grating, and a…

Method and apparatus for calibrating spectrophotometers

NARCIS (Netherlands)

Schreutelkamp, F.H.

2003-01-01

The present invention relates to a method of calibrating spectrophotometers by placing one or more filters in the light path of the spectrophotometer and measuring the amount of radiation by means of a detector. The present invention furthermore relates to an apparatus to be used with such a method.

Optoelectronics instrumentation of a spectrophotometer

International Nuclear Information System (INIS)

Lopez, A.; Camas, J.; Rios, C.; Lopez, F.; Anzueto, G.; Castannon, J.; Dominguez, J.

2016-01-01

Today, it is necessary to characterize materials to generate knowledge and propose new technology in the development of optical sensors. However, the acquisition of spectrophotometers is not easy for the researchers that not have an economic resource. So, in this paper the design of a spectrophotometer is presented using optical technology such as light source, light and electron scattering commercially available in Mexico, and whose construction is cheap and easy to build. (Author)

Oriented circular dichroism analysis of chiral surface-anchored metal-organic frameworks grown by liquid-phase epitaxy and upon loading with chiral guest compounds

KAUST Repository

Gu, Zhigang

2014-06-17

Oriented circular dichroism (OCD) is explored and successfully applied to investigate chiral surface-anchored metal-organic frameworks (SURMOFs) based on camphoric acid (D- and Lcam) with the composition [Cu2(Dcam) 2x(Lcam)2-2x(dabco)]n (dabco=1,4-diazabicyclo- [2.2.2]-octane). The three-dimensional chiral SURMOFs with high-quality orientation were grown on quartz glass plates by using a layer-by-layer liquid-phase epitaxy method. The growth orientation, as determined by X-ray diffraction (XRD), could be switched between the [001] and [110] direction by using either OH- or COOH-terminated substrates. These SURMOFs were characterized by using OCD, which confirmed the ratio as well as the orientation of the enantiomeric linker molecules. Theoretical computations demonstrate that the OCD band intensities of the enantiopure [Cu2(Dcam)2(dabco)] n grown in different orientations are a direct result of the anisotropic nature of the chiral SURMOFs. Finally, the enantiopure [Cu 2(Dcam)2(dabco)]n and [Cu2(Lcam) 2(dabco)]n SURMOFs were loaded with the two chiral forms of ethyl lactate [(+)-ethyl-D-lactate and (-)-ethyl-L-lactate)]. An enantioselective enrichment of >60 % was observed by OCD when the chiral host scaffold was loaded from the racemic mixture. © 2014 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim.

Oriented circular dichroism analysis of chiral surface-anchored metal-organic frameworks grown by liquid-phase epitaxy and upon loading with chiral guest compounds

KAUST Repository

Gu, Zhigang; Bü rck, Jochen; Bihlmeier, Angela; Liu, Jinxuan; Shekhah, Osama; Weidler, Peter G.; Azucena, Carlos; Wang, Zhengbang; Heiß ler, Stefan; Gliemann, Hartmut; Klopper, Wim; Ulrich, Anne S.; Wö ll, Christof H.

2014-01-01

Oriented circular dichroism (OCD) is explored and successfully applied to investigate chiral surface-anchored metal-organic frameworks (SURMOFs) based on camphoric acid (D- and Lcam) with the composition [Cu2(Dcam) 2x(Lcam)2-2x(dabco)]n (dabco=1,4-diazabicyclo- [2.2.2]-octane). The three-dimensional chiral SURMOFs with high-quality orientation were grown on quartz glass plates by using a layer-by-layer liquid-phase epitaxy method. The growth orientation, as determined by X-ray diffraction (XRD), could be switched between the [001] and [110] direction by using either OH- or COOH-terminated substrates. These SURMOFs were characterized by using OCD, which confirmed the ratio as well as the orientation of the enantiomeric linker molecules. Theoretical computations demonstrate that the OCD band intensities of the enantiopure [Cu2(Dcam)2(dabco)] n grown in different orientations are a direct result of the anisotropic nature of the chiral SURMOFs. Finally, the enantiopure [Cu 2(Dcam)2(dabco)]n and [Cu2(Lcam) 2(dabco)]n SURMOFs were loaded with the two chiral forms of ethyl lactate [(+)-ethyl-D-lactate and (-)-ethyl-L-lactate)]. An enantioselective enrichment of >60 % was observed by OCD when the chiral host scaffold was loaded from the racemic mixture. © 2014 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim.

Towards an exact theory of linear absorbance and circular dichroism of pigment-protein complexes: Importance of non-secular contributions

International Nuclear Information System (INIS)

Dinh, Thanh-Chung; Renger, Thomas

2015-01-01

A challenge for the theory of optical spectra of pigment-protein complexes is the equal strength of the pigment-pigment and the pigment-protein couplings. Treating both on an equal footing so far can only be managed by numerically costly approaches. Here, we exploit recent results on a normal mode analysis derived spectral density that revealed the dominance of the diagonal matrix elements of the exciton-vibrational coupling in the exciton state representation. We use a cumulant expansion technique that treats the diagonal parts exactly, includes an infinite summation of the off-diagonal parts in secular and Markov approximations, and provides a systematic perturbative way to include non-secular and non-Markov corrections. The theory is applied to a model dimer and to chlorophyll (Chl) a and Chl b homodimers of the reconstituted water-soluble chlorophyll-binding protein (WSCP) from cauliflower. The model calculations reveal that the non-secular/non-Markov effects redistribute oscillator strength from the strong to the weak exciton transition in absorbance and they diminish the rotational strength of the exciton transitions in circular dichroism. The magnitude of these corrections is in a few percent range of the overall signal, providing a quantitative explanation of the success of time-local convolution-less density matrix theory applied earlier. A close examination of the optical spectra of Chl a and Chl b homodimers in WSCP suggests that the opening angle between Q y transition dipole moments in Chl b homodimers is larger by about 9 ∘ than for Chl a homodimers for which a crystal structure of a related WSCP complex exists. It remains to be investigated whether this change is due to a different mutual geometry of the pigments or due to the different electronic structures of Chl a and Chl b

Towards an exact theory of linear absorbance and circular dichroism of pigment-protein complexes: Importance of non-secular contributions

Energy Technology Data Exchange (ETDEWEB)

Dinh, Thanh-Chung; Renger, Thomas, E-mail: thomas.renger@jku.at [Institut für Theoretische Physik, Johannes Kepler University Linz, Altenberger Str. 69, 4040 Linz (Austria)

2015-01-21

A challenge for the theory of optical spectra of pigment-protein complexes is the equal strength of the pigment-pigment and the pigment-protein couplings. Treating both on an equal footing so far can only be managed by numerically costly approaches. Here, we exploit recent results on a normal mode analysis derived spectral density that revealed the dominance of the diagonal matrix elements of the exciton-vibrational coupling in the exciton state representation. We use a cumulant expansion technique that treats the diagonal parts exactly, includes an infinite summation of the off-diagonal parts in secular and Markov approximations, and provides a systematic perturbative way to include non-secular and non-Markov corrections. The theory is applied to a model dimer and to chlorophyll (Chl) a and Chl b homodimers of the reconstituted water-soluble chlorophyll-binding protein (WSCP) from cauliflower. The model calculations reveal that the non-secular/non-Markov effects redistribute oscillator strength from the strong to the weak exciton transition in absorbance and they diminish the rotational strength of the exciton transitions in circular dichroism. The magnitude of these corrections is in a few percent range of the overall signal, providing a quantitative explanation of the success of time-local convolution-less density matrix theory applied earlier. A close examination of the optical spectra of Chl a and Chl b homodimers in WSCP suggests that the opening angle between Q{sub y} transition dipole moments in Chl b homodimers is larger by about 9{sup ∘} than for Chl a homodimers for which a crystal structure of a related WSCP complex exists. It remains to be investigated whether this change is due to a different mutual geometry of the pigments or due to the different electronic structures of Chl a and Chl b.

The shape of the electronic circular dichroism spectrum of (2,6-dimethylphenyl)(phenyl)methanol: interplay between conformational equilibria and vibronic effects.

Science.gov (United States)

Padula, Daniele; Cerezo, Javier; Pescitelli, Gennaro; Santoro, Fabrizio

2017-12-13

Comparison between chiroptical spectra and theoretical predictions is the method of choice for the assignment of the absolute configuration of chiral compounds in solution. Here we report the case of an apparently simple biarylcarbinol, whose electronic circular dichroism (ECD) in the 1 L b region exhibits a peculiar alternation of negative and positive bands. Adopting Density Functional Theory, and describing solvent effects with implicit methods, we found three stable conformers in ethanol, each of them with two close lying states corresponding to similar local 1 L b excitations on the two phenyls. We computed the corresponding vibronic ECD spectra in harmonic approximation, including Duschinsky mixings as well as both Franck Condon (FC) and Herzberg Teller (HT) effects. Exploiting a recently developed mixed quantum/classical method, we further investigated the contribution of the vibronic spectra of out-of-equilibrium structures along the interconversion path connecting the different conformers. In this way, we achieved a reasonable agreement with experiment and attributed the alternating signs of the bands to the existence of different conformers. The remaining discrepancies with experiment indicate that specific solute-solvent interactions modulate the relative conformers' stabilities, calling for new methods able to combine Molecular Dynamics explorations and vibronic calculations. Moreover, the poor performance of HT approaches and the existence of two closely-lying states suggest the necessity of an improved fully-nonadiabatic vibronic approach. These findings demonstrate that even for such a simple system as the biarylcarbinol investigated here, a full reproduction of the fine details of the ECD spectrum requires the development of new improved methods.

Mimicking the membrane-mediated conformation of dynorphin A-(1-13)-peptide: Circular dichroism and nuclear magnetic resonance studies in methanolic solution

International Nuclear Information System (INIS)

Lancaster, C.R.D.; Hughes, D.W.; Epand, R.M.; Mishra, P.K.; Bothner-By, A.A.; St Pierre, S.A.

1991-01-01

The structural requirements for the binding of dynorphin to the κ-opioid receptor are of profound clinical interest in the search for a powerful nonaddictive analgesic. These requirements are thought to be met by the membrane-mediated conformation of the opioid peptide dynorphin A-(1-13)-peptide, Tyr 1 -Gly 2 -Gly 3 -Phe 4 -Leu 5 -Arg 6 -Arg 7 -Ile 8 -Arg 9 -Pro 10 -Lys 11 -Leu 12 -Lys 13 . Schwyzer has proposed an essentially α-helical membrane-mediated conformation of the 13 amino acid peptide. In the present study, circular dichroism (CD) studies on dynorphin A-(1-13)-peptide bound to an anionic phospholipid signified negligible helical content of the peptide. CD studies also demonstrated that the aqueous-membraneous interphase may be mimicked by methanol. The 500- and 620-MHz 1 H nuclear magnetic resonance (NMR) spectra of dynorphin A-(1-13)-peptide in methanolic solution were sequence-specifically assigned with the aid of correlated spectroscopy (COSY), double-quantum filtered phase-sensitive COSY (DQF-COSY), relayed COSY (RELAY), and nuclear Overhauser enhancement spectroscopy (NOESY). 2-D CAMELSPIN/ROESY experiments indicated that at least the part of the molecule from Arg 7 to Arg 9 was in an extended or β-strand conformation, which agreed with deuterium-exchange and temperature-dependence studies of the amide protons and analysis of the vicinal spin-spin coupling constants 3 J HNα . The results clearly demonstrated the absence of extensive α-helix formation. χ 1 rotamer analysis of the 3 J αβ demonstrated no preferred side-chain conformations

[Design of Dual-Beam Spectrometer in Spectrophotometer for Colorimetry].

Science.gov (United States)

Liu, Yi-xuan; Yan, Chang-xiang

2015-07-01

Spectrophotometers for colorimetry are usually composed of two independent and identical spectrometers. In order to reduce the volume of spectrophotometer for colorimetry, a design method of double-beam spectrometer is put forward. A traditional spectrometer is modified so that a new spectrometer can realize the function of double spectrometers, which is especially suitable for portable instruments. One slit is replaced by the double-slit, than two beams of spectrum can be detected. The working principle and design requirement of double-beam spectrometer are described. A spectrometer of portable spectrophotometer is designed by this method. A toroidal imaging mirror is used for the Czerny-Turner double-beam spectrometer in this paper, which can better correct astigmatism, and prevent the dual-beam spectral crosstalk. The results demonstrate that the double-beam spectrometer designed by this method meets the design specifications, with the spectral resolution less than 10 nm, the spectral length of 9.12 mm, and the volume of 57 mm x 54 mm x 23 mm, and without the dual-beam spectral overlap in the detector either. Comparing with a traditional spectrophotometer, the modified spectrophotometer uses a set of double-beam spectrometer instead of two sets of spectrometers, which can greatly reduce the volume. This design method can be specially applied in portable spectrophotometers, also can be widely applied in other double-beam spectrophotometers, which offers a new idea for the design of dual-beam spectrophotometers.

Cluster model calculation for X-ray magnetic circular dichroism at rare-earth (R) L sub 2 sub , sub 3 absorption edges in R sub 2 Fe sub 1 sub 4 B

CERN Document Server

Asakura, K; Harada, I; Ogasawara, H; Fukui, K; Kotani, A

2002-01-01

X-ray magnetic circular dichroism (MCD) at the L sub 2 sub , sub 3 absorption edges for the entire series of rare-earth (RE) elements in R sub 2 Fe sub 1 sub 4 B (R=RE) is studied based on a cluster model including 10 RE and 16 Fe atoms. The cluster model takes into account band effects of RE 5d states, to which the electric dipole transition occurs from the core 2p states, as well as spin polarization of the 5d states due to the interatomic hybridization with the spin polarized Fe 3d states. We also take into account spin and orbital polarization of the 5d states due to the 5d-4f intra-atomic exchange interaction, and the 2p to 4f quadrupole transition. The calculated results are in satisfactory agreement with experimental ones, suggesting that the cluster model calculation provides a new method to calculate quantitatively MCD spectra of RE systems with complicated atomic arrangements. (author)

Conversion of Beckman DK-2A spectrophotometer into an automatic single-photon counting fluorescence spectrophotometer

International Nuclear Information System (INIS)

Chikkur, G.C.; Lagare, M.T.; Umakantha, N.

1981-01-01

Details of how a DK-2A spectrophotometer can be modified into an automatic single-photon counting fluorescence spectrophotometer for recording a low intensity spectrum, are reported. The single-photon count-rate converted into a DC voltage is applied at the appropriate stage in the sample channel amplifier circuit of a DK-2A to get the pen deflection proportional to the count-rate. A high intensity spectrum may be recorded in the usual way by merely turning the shaft of the mirror motor by 180 degrees. (author)

[A micro-silicon multi-slit spectrophotometer based on MEMS technology].

Science.gov (United States)

Hao, Peng; Wu, Yi-Hui; Zhang, Ping; Liu, Yong-Shun; Zhang, Ke; Li, Hai-Wen

2009-06-01

A new mini-spectrophotometer was developed by adopting micro-silicon slit and pixel segmentation technology, and this spectrophotometer used photoelectron diode array as the detector by the back-dividing-light way. At first, the effect of the spectral bandwidth on the tested absorbance linear correlation was analyzed. A theory for the design of spectrophotometer's slit was brought forward after discussing the relationships between spectrophotometer spectrum band width and pre-and post-slits width. Then, the integrative micro-silicon-slit, which features small volume, high precision, and thin thickness, was manufactured based on the MEMS technology. Finally, a test was carried on linear absorbance solution by this spectrophotometer. The final result showed that the correlation coefficients were larger than 0.999, which means that the new mini-spectrophotometer with micro-silicon slit pixel segmentation has an obvious linear correlation.

21 CFR 862.2850 - Atomic absorption spectrophotometer for clinical use.

Science.gov (United States)

2010-04-01

... 21 Food and Drugs 8 2010-04-01 2010-04-01 false Atomic absorption spectrophotometer for clinical... Laboratory Instruments § 862.2850 Atomic absorption spectrophotometer for clinical use. (a) Identification. An atomic absorption spectrophotometer for clinical use is a device intended to identify and measure...

Fiber optic spectrophotometer with photodiode linear array

International Nuclear Information System (INIS)

Blanc, F.; Vernet, P.

1988-01-01

Spectrophotometric measurements are used in a great number of industrial processes, in nuclear environment and with optical precision components. Especially the evolution of a chemical process or of an optical coating could be followed by these measurements. Spectrophotometers, using optical fibers to transport the signal out of the instrument make possible the measurement ''in-situ'' and in real time. The advantage of using a diode array to detect the signal is an instantaneous measurement all over the spectral range without moving parts. It allows an excellent reproductibility. The instrument is controlled by a micro computer. The spectrophotometer is described and technical performance presented. An extension using optical fibers on a ''classical'' spectrophotometer (a H.P. one) is also described and technical performance presented

Rapid analysis of NSAIDs binding to β-cyclodextrin using the simultaneous measurement of absorption and circular dichroism with a novel multi-cell low-volume device.

Science.gov (United States)

Aboel Dahab, Ali; El-Hag, Dhia

2012-10-01

One of the relatively recent and most widely used approaches to reduce side effects associated with the use of nonsteroidal anti-inflammatory drugs (NSAIDs) is the complexation of NSAIDs with Cyclodextrins (CyD). So far, CyD interaction with drugs is not well understood. There have been many reports along these lines; however, rarely do these studies exploit the full potential of optical techniques. The purpose of this work is to produce a versatile, compact, low-volume, routine apparatus for the simultaneous measurements of absorbance and circular dichroism (CD) which allows for the concurrent use of three different pathlengths for binding studies of NSAIDs/CyD as a function of pH. A new rotating multi-cell holder which holds four cells was designed and manufactured. The work was achieved using an effective novel method for binding titration employing four separate flow cells connected in series in a flow system involving a titration flask and a pump. The pK(a), binding constants, stoichiometry and structural co-conformations of NSAIDs/β-CyD complexes were elucidated and determined with accuracy. The system proved to be efficient and the analysis time was reduced to less than or equal to one fourth of total analysis time used in one-cell systems, with possible automation for high-throughput analysis.

A Simple Spectrophotometer Using Common Materials and a Digital Camera

Science.gov (United States)

Widiatmoko, Eko; Widayani; Budiman, Maman; Abdullah, Mikrajuddin; Khairurrijal

2011-01-01

A simple spectrophotometer was designed using cardboard, a DVD, a pocket digital camera, a tripod and a computer. The DVD was used as a diffraction grating and the camera as a light sensor. The spectrophotometer was calibrated using a reference light prior to use. The spectrophotometer was capable of measuring optical wavelengths with a…

Hand-held spectrophotometer design for textile fabrics

Science.gov (United States)

Böcekçi, Veysel Gökhan; Yıldız, Kazım

2017-09-01

In this study, a hand-held spectrophotometer was designed by taking advantage of the developments in modern optoelectronic technology. Spectrophotometer devices are used to determine the color information from the optic properties of the materials. As an alternative to a desktop spectrophotometer device we have implemented, it is the first prototype, low cost and portable. The prototype model designed for the textile industry can detect the color tone of any fabric. The prototype model consists of optic sensor, processor, display floors. According to the color applied on the optic sensor, it produces special frequency information on its output at that color value. In Arduino type processor, the frequency information is evaluated by the program we have written and the color tone information between 0-255 ton is decided and displayed on the screen.

Construction and performance of BL28 of the Photon Factory for circularly polarized synchrotron radiation

International Nuclear Information System (INIS)

Kagoshima, Y.; Muto, S.; Miyahara, T.; Koide, T.; Yamamoto, S.; Kitamura, H.

1992-01-01

A branch beamline, BL28A, has been constructed for the application of circularly polarized vacuum ultraviolet radiation. The radiation can be obtained in the helical undulator operation mode of an insertion device, EMPW number-sign 28, which is also cut for elliptically polarized hard x-ray radiation. T first harmonic of the helical undulator radiation can be tuned from 40 to 350 eV with its corresponding K value from 3 to 0.2. A monochromator working basically with constant deviation optics was installed, and has started its operation. A circularly polarized flux of ∼10 10 photons/s has been achieved with energy resolution of around 500--1000 at the first harmonic peak. The circular polarization after the monochromator was estimated to be higher than 70% by comparing theory and experiment on the magnetic circular dichroism of nickel films in the 3p-3d excitation region. The design philosophy of the beamline and recent results on the performance tests are presented

Construction and performance of BL28 of the Photon Factory for circularly polarized synchrotron radiation

Science.gov (United States)

Kagoshima, Yasushi; Muto, Sadatsugu; Miyahara, Tsuneaki; Koide, Tsuneharu; Yamamoto, Shigeru; Kitamura, Hideo

1992-01-01

A branch beamline, BL28A, has been constructed for the application of circularly polarized vacuum ultraviolet radiation. The radiation can be obtained in the helical undulator operation mode of an insertion device, EMPW♯28, which is also cut for elliptically polarized hard x-ray radiation. T first harmonic of the helical undulator radiation can be tuned from 40 to 350 eV with its corresponding K value from 3 to 0.2. A monochromator working basically with constant deviation optics was installed, and has started its operation. A circularly polarized flux of ˜1010 photons/s has been achieved with energy resolution of around 500-1000 at the first harmonic peak. The circular polarization after the monochromator was estimated to be higher than 70% by comparing theory and experiment on the magnetic circular dichroism of nickel films in the 3p-3d excitation region. The design philosophy of the beamline and recent results on the performance tests are presented.

Preliminary Understanding of Surface Plasmon-Enhanced Circular Dichroism Spectroscopy by Single Particle Imaging

Science.gov (United States)

Zhan, Kangshu

evaluated. Full spectrum reconstruction using a set of selected optical filters was carried out and data visualization using a Matlab based 3D mapping method was demonstrated. The third chapter describes the introduction of biomolecules in chiral particle studies. By measuring the circular dichroism spectrum and image of nanorods during lysozyme adsorption and denaturation, I was able to monitor the conformation change of proteins on large gapped nanorods. Experiment results suggested that the conformational change of absorbed protein could lead to the change of chiral signal of nanoparticles, suggesting the potentials of detecting biomolecular structural changes at the single nanoparticle level, though much uncertainty still present. The inherent high background of large, gapped nanoparticles when they interact with biomolecules led to the research described in the 4th chapter where I studied small palladium-silver coreshell nanoparticle properties and its interaction with proteins. SEM was used to characterize particles structures; UV-Vis and darkfield microscopy was used to capture particles' optical responses; and the finite-difference time-domain (FDTD) method was used to simulate resulting spectra and to compare with experimental outcomes. Lysozyme and bovine serum albumin (BSA) were used as the model molecules to study their conformational changes after being adsorbed onto particles. Last but the least, the 5th chapter is dedicated to FDTD simulation of a pair of perfectly shaped triangle nanoprisms to illustrate possible CD responses to be expected from extreme particles with sharp corners and much concentrated local EM field. Different coupling modes of triangle nanoprism were analyzed. It is found that many factors, such as particle orientation, spacing, and their relative position, could lead to significantly different coupling efficient, for both homodimers and heterodimers. The modeling data suggested interesting potentials of nanoparticles of extreme geometric

Protocol for the Solid-phase Synthesis of Oligomers of RNA Containing a 2'-O-thiophenylmethyl Modification and Characterization via Circular Dichroism.

Science.gov (United States)

Francis, Andrew J; Resendiz, Marino J E

2017-07-28

Solid-phase synthesis has been used to obtain canonical and modified polymers of nucleic acids, specifically of DNA or RNA, which has made it a popular methodology for applications in various fields and for different research purposes. The procedure described herein focuses on the synthesis, purification, and characterization of dodecamers of RNA 5'-[CUA CGG AAU CAU]-3' containing zero, one, or two modifications located at the C2'-O-position. The probes are based on 2-thiophenylmethyl groups, incorporated into RNA nucleotides via standard organic synthesis and introduced into the corresponding oligonucleotides via their respective phosphoramidites. This report makes use of phosphoramidite chemistry via the four canonical nucleobases (Uridine (U), Cytosine (C), Guanosine (G), Adenosine (A)), as well as 2-thiophenylmethyl functionalized nucleotides modified at the 2'-O-position; however, the methodology is amenable for a large variety of modifications that have been developed over the years. The oligonucleotides were synthesized on a controlled-pore glass (CPG) support followed by cleavage from the resin and deprotection under standard conditions, i.e., a mixture of ammonia and methylamine (AMA) followed by hydrogen fluoride/triethylamine/N-methylpyrrolidinone. The corresponding oligonucleotides were purified via polyacrylamide electrophoresis (20% denaturing) followed by elution, desalting, and isolation via reversed-phase chromatography (Sep-pak, C18-column). Quantification and structural parameters were assessed via ultraviolet-visible (UV-vis) and circular dichroism (CD) photometric analysis, respectively. This report aims to serve as a resource and guide for beginner and expert researchers interested in embarking in this field. It is expected to serve as a work-in-progress as new technologies and methodologies are developed. The description of the methodologies and techniques within this document correspond to a DNA/RNA synthesizer (refurbished and purchased in

Combination of acoustic levitation with small angle scattering techniques and synchrotron radiation circular dichroism. Application to the study of protein solutions.

Science.gov (United States)

Cristiglio, Viviana; Grillo, Isabelle; Fomina, Margarita; Wien, Frank; Shalaev, Evgenyi; Novikov, Alexey; Brassamin, Séverine; Réfrégiers, Matthieu; Pérez, Javier; Hennet, Louis

2017-01-01

The acoustic levitation technique is a useful sample handling method for small solid and liquids samples, suspended in air by means of an ultrasonic field. This method was previously used at synchrotron sources for studying pharmaceutical liquids and protein solutions using x-ray diffraction and small angle x-ray scattering (SAXS). In this work we combined for the first time this containerless method with small angle neutron scattering (SANS) and synchrotron radiation circular dichroism (SRCD) to study the structural behavior of proteins in solutions during the water evaporation. SANS results are also compared with SAXS experiments. The aggregation behavior of 45μl droplets of lysozyme protein diluted in water was followed during the continuous increase of the sample concentration by evaporating the solvent. The evaporation kinetics was followed at different drying stage by SANS and SAXS with a good data quality. In a prospective work using SRCD, we also studied the evolution of the secondary structure of the myoglobin protein in water solution in the same evaporation conditions. Acoustic levitation was applied for the first time with SANS and the high performances of the used neutron instruments made it possible to monitor fast container-less reactions in situ. A preliminary work using SRCD shows the potentiality of its combination with acoustic levitation for studying the evolution of the protein structure with time. This multi-techniques approach could give novel insights into crystallization and self-assembly phenomena of biological compound with promising potential applications in pharmaceutical, food and cosmetics industry. This article is part of a Special Issue entitled "Science for Life" Guest Editor: Dr. Austen Angell, Dr. Salvatore Magazù and Dr. Federica Migliardo. Copyright © 2016 Elsevier B.V. All rights reserved.

21 CFR 862.2300 - Colorimeter, photometer, or spectrophotometer for clinical use.

Science.gov (United States)

2010-04-01

... 21 Food and Drugs 8 2010-04-01 2010-04-01 false Colorimeter, photometer, or spectrophotometer for... Clinical Laboratory Instruments § 862.2300 Colorimeter, photometer, or spectrophotometer for clinical use. (a) Identification. A colorimeter, a photometer, or a spectrophotometer for clinical use is an...

Circular magnetoplasmonic modes in gold nanoparticles.

Science.gov (United States)

Pineider, Francesco; Campo, Giulio; Bonanni, Valentina; Fernández, César de Julián; Mattei, Giovanni; Caneschi, Andrea; Gatteschi, Dante; Sangregorio, Claudio

2013-10-09

The quest for efficient ways of modulating localized surface plasmon resonance is one of the frontiers in current research in plasmonics; the use of a magnetic field as a source of modulation is among the most promising candidates for active plasmonics. Here we report the observation of magnetoplasmonic modes on colloidal gold nanoparticles detected by means of magnetic circular dichroism (MCD) spectroscopy and provide a model that is able to rationalize and reproduce the experiment with unprecedented qualitative and quantitative accuracy. We believe that the steep slope observed at the plasmon resonance in the MCD spectrum can be very efficient in detecting changes in the refractive index of the surrounding medium, and we give a simple proof of principle of its possible implementation for magnetoplasmonic refractometric sensing.

Valence states and occupation sites in (Fe,Mn){sub 3}O{sub 4} spinel oxides investigated by soft x-ray absorption spectroscopy and magnetic circular dichroism

Energy Technology Data Exchange (ETDEWEB)

Lee, H J; Kim, G; Kim, D H; Kang, J-S [Department of Physics, Catholic University of Korea (CUK), Bucheon 420-743 (Korea, Republic of); Zhang, C L; Cheong, S-W [Rutgers Center for Emergent Materials and Department of Physics, Rutgers University, Piscataway, NJ 08854 (United States); Shim, J H; Lee, Soonchil [Department of Physics, KAIST, Daejeon 305-701 (Korea, Republic of); Lee, Hangil; Kim, J-Y [Pohang Accelerator Laboratory (PAL), POSTECH, Pohang 790-784 (Korea, Republic of); Kim, B H; Min, B I [Department of Physics, POSTECH, Pohang 790-784 (Korea, Republic of)], E-mail: kangjs@catholic.ac.kr

2008-07-23

The electronic structures of (Fe,Mn){sub 3}O{sub 4} spinel oxides have been investigated by employing soft-x-ray absorption spectroscopy (XAS) and soft x-ray magnetic circular dichroism (XMCD). We have determined the valence states as well as the occupation sites of Mn and Fe ions in Fe{sub 0.9}Mn{sub 2.1}O{sub 4} and MnFe{sub 2}O{sub 4}. Fe{sub 0.9}Mn{sub 2.1}O{sub 4} is found to be close to the inverse spinel (the inversion parameter y{approx}0.85), while MnFe{sub 2}O{sub 4} is close to the normal spinel (y{approx}0.2). In Fe{sub 0.9}Mn{sub 2.1}O{sub 4}, Fe ions are mainly trivalent and the majority of Fe{sup 3+} ions occupy the octahedral B sites, while Mn ions are mixed-valent with approximately 45% Mn{sub A}{sup 2+} at the tetrahedral A sites and 55% Mn{sub B}{sup 3+} ions at the octahedral B sites. In MnFe{sub 2}O{sub 4}, Mn ions are mainly divalent and the majority of Mn{sup 2+} ions occupy the tetrahedral A sites, while Fe ions are mainly trivalent and the majority of Fe{sup 3+} ions occupy the octahedral B sites.

Dobson ozone spectrophotometer modification.

Science.gov (United States)

Komhyr, W. D.; Grass, R. D.

1972-01-01

Description of a modified version of the Dobson ozone spectrophotometer in which several outdated electronic design features have been replaced by circuitry embodying more modern design concepts. The resulting improvement in performance characteristics has been obtained without changing the principle of operation of the original instrument.

Determination of the ground state of an Au-supported FePc film based on the interpretation of Fe K - and L -edge x-ray magnetic circular dichroism measurements

Science.gov (United States)

Natoli, Calogero R.; Krüger, Peter; Bartolomé, Juan; Bartolomé, Fernando

2018-04-01

We determine the magnetic ground state of the FePc molecule on Au-supported thin films based on the observed values of orbital anisotropy and spectroscopic x-ray magnetic circular dichroism (XMCD) measurements at the Fe K and L edges. Starting from ab initio molecular orbital multiplet calculations for the isolated molecule, we diagonalize the spin-orbit interaction in the subspace spanned by the three lowest spin triplet states of 3A2 g and 3Eg symmetry in the presence of a saturating magnetic field at a polar angle θ with respect to the normal to the plane of the film, plus an external perturbation representing the effect of the molecules in the stack on the FePc molecule under consideration. We find that the orbital moment of the ground state strongly depends on the magnetic field direction in agreement with the sum rule analysis of the L23-edge XMCD data. We calculate integrals over the XMCD spectra at the Fe K and L23 edges as used in the sum rules and explicitly show that they agree with the expectation values of the orbital moment and effective spin moment of the ground state. On the basis of this analysis, we can rule out alternative candidates proposed in the literature.

Effect of urea on bovine serum albumin in aqueous and reverse micelle environments investigated by small angle X-ray scattering, fluorescence and circular dichroism

International Nuclear Information System (INIS)

Itri, Rosangela; Caetano, Wilker; Barbosa, Leandro R.S.; Baptista, Mauricio S.

2004-01-01

The influence that urea has on the conformation of water-soluble globular protein, bovine serum albumin (BSA), exposed directly to the aqueous solution as compared to the condition where the macromolecule is confined in the Aerosol-OT (AOT - sodium bis-2-ethylhexyl sulfosuccinate)/n-hexane/water reverse micelle (RM) is addressed. Small angle X-ray scattering (SAXS), tryptophan (Trp) fluorescence emission and circular dichroism (CD) spectra of aqueous BSA solution in the absence and in the presence of urea (3M and 5M) confirm the known denaturing effect of urea in proteins. The loss of the globular native structure is observed by the increase in the protein maximum dimension and gyration radius, through the Trp emission increase and maximum red-shift as well as the decrease in helix content. In RMs, the Trp fluorescence and CD spectra show that BSA is mainly located in its interfacial region independently of the micellar size. Addition of urea in this BSA/RM system also causes changes in the Trp fluorescence (emission decrease and maximum red-shift) and in the BSA CD spectra (decrease in helix content), which are compatible with the denaturation of the protein and Trp exposition to a more apolar environment in the RM. The fact that urea causes changes in the protein structure when it is located in the interfacial region (evidenced by CD) is interpreted as an indication that the direct interaction of urea with the protein is the major factor to explain its denaturing effect. (author)

Applications of circularly polarized photons at the ALS with a bend magnet source

International Nuclear Information System (INIS)

1992-02-01

The purpose of this workshop is to focus attention on, and to stimulate the scientific exploitation of, the natural polarization properties of bend-magnet synchrotron radiation at the ALS -- for research in biology, materials science, physics, and chemistry. The topics include: The Advanced Light Source; Magnetic Circular Dichroism and Differential Scattering on Biomolecules; Tests of Fundamental Symmetries; High T c Superconductivity; Photoemission from Magnetic and Non-magnetic Solids; Studies of Highly Correlated Systems; and Instrumentation for Photon Transport and Polarization Measurements

Employing Theories Far beyond Their Limits - Linear Dichroism Theory.

Science.gov (United States)

Mayerhöfer, Thomas G

2018-05-15

Using linear polarized light, it is possible in case of ordered structures, such as stretched polymers or single crystals, to determine the orientation of the transition moments of electronic and vibrational transitions. This not only helps to resolve overlapping bands, but also assigning the symmetry species of the transitions and to elucidate the structure. To perform spectral evaluation quantitatively, a sometimes "Linear Dichroism Theory" called approach is very often used. This approach links the relative orientation of the transition moment and polarization direction to the quantity absorbance. This linkage is highly questionable for several reasons. First of all, absorbance is a quantity that is by its definition not compatible with Maxwell's equations. Furthermore, absorbance seems not to be the quantity which is generally compatible with linear dichroism theory. In addition, linear dichroism theory disregards that it is not only the angle between transition moment and polarization direction, but also the angle between sample surface and transition moment, that influences band shape and intensity. Accordingly, the often invoked "magic angle" has never existed and the orientation distribution influences spectra to a much higher degree than if linear dichroism theory would hold strictly. A last point that is completely ignored by linear dichroism theory is the fact that partially oriented or randomly-oriented samples usually consist of ordered domains. It is their size relative to the wavelength of light that can also greatly influence a spectrum. All these findings can help to elucidate orientation to a much higher degree by optical methods than currently thought possible by the users of linear dichroism theory. Hence, it is the goal of this contribution to point out these shortcomings of linear dichroism theory to its users to stimulate efforts to overcome the long-lasting stagnation of this important field. © 2018 Wiley-VCH Verlag GmbH & Co. KGa

Real time observation of proteolysis with Fourier transform infrared (FT-IR) and UV-circular dichroism spectroscopy: Watching a protease eat a protein

Science.gov (United States)

Güler, Günnur; Džafić, Enela; Vorob'ev, Mikhail M.; Vogel, Vitali; Mäntele, Werner

2011-06-01

Fourier transform infrared (FT-IR)- and UV-circular dichroism (UV-CD) spectroscopy have been used to study real-time proteolytic digestion of β-lactoglobulin (β-LG) and β-casein (β-CN) by trypsin at various substrate/enzyme ratios in D 2O-buffer at 37 °C. Both techniques confirm that protein substrate looses its secondary structure upon conversion to the peptide fragments. This perturbation alters the backbone of the protein chain resulting in conformational changes and degrading of the intact protein. Precisely, the most significant spectral changes which arise from digestion take place in the amide I and amide II regions. The FT-IR spectra for the degraded β-LG show a decrease around 1634 cm -1, suggesting a decrease of β-sheet structure in the course of hydrolysis. Similarly, the intensity around the 1654 cm -1 band decreases for β-CN digested by trypsin, indicating a reduction in the α-helical part. On the other hand, the intensity around ˜1594 cm -1 and ˜1406 cm -1 increases upon enzymatic breakdown of both substrates, suggesting an increase in the antisymmetric and symmetric stretching modes of free carboxylates, respectively, as released digestion products. Observation of further H/D exchange in the course of digestion manifests the structural opening of the buried groups and accessibility to the core of the substrate. On the basis of the UV-CD spectra recorded for β-LG and β-CN digested by trypsin, the unordered structure increases concomitant with a decrease in the remaining structure, thus, revealing breakdown of the intact protein into smaller fragments. This model study in a closed reaction system may serve as a basis for the much more complex digestion processes in an open reaction system such as the stomach.

Simulation of circularly polarized luminescence spectra using coupled cluster theory

Energy Technology Data Exchange (ETDEWEB)

McAlexander, Harley R.; Crawford, T. Daniel, E-mail: crawdad@vt.edu [Department of Chemistry, Virginia Tech, Blacksburg, Virginia 24061 (United States)

2015-04-21

We report the first computations of circularly polarized luminescence (CPL) rotatory strengths at the equation-of-motion coupled cluster singles and doubles (EOM-CCSD) level of theory. Using a test set of eight chiral ketones, we compare both dipole and rotatory strengths for absorption (electronic circular dichroism) and emission to the results from time-dependent density-functional theory (TD-DFT) and available experimental data for both valence and Rydberg transitions. For two of the compounds, we obtained optimized geometries of the lowest several excited states using both EOM-CCSD and TD-DFT and determined that structures and EOM-CCSD transition properties obtained with each structure were sufficiently similar that TD-DFT optimizations were acceptable for the remaining test cases. Agreement between EOM-CCSD and the Becke three-parameter exchange function and Lee-Yang-Parr correlation functional (B3LYP) corrected using the Coulomb attenuating method (CAM-B3LYP) is typically good for most of the transitions, though agreement with the uncorrected B3LYP functional is significantly worse for all reported properties. The choice of length vs. velocity representation of the electric dipole operator has little impact on the EOM-CCSD transition strengths for nearly all of the states we examined. For a pair of closely related β, γ-enones, (1R)-7-methylenebicyclo[2.2.1]heptan-2-one and (1S)-2-methylenebicyclo[2.2.1]heptan-7-one, we find that EOM-CCSD and CAM-B3LYP agree with the energetic ordering of the two possible excited-state conformations, resulting in good agreement with experimental rotatory strengths in both absorption and emission, whereas B3LYP yields a qualitatively incorrect result for the CPL signal of (1S)-2-methylenebicyclo[2.2.1]heptan-7-one. Finally, we predict that one of the compounds considered here, trans-bicyclo[3.3.0]octane-3,7-dione, is unique in that it exhibits an achiral ground state and a chiral first excited state, leading to a strong CPL

Vulcan - A low-resolution spectrophotometer for measuring the integrated colors of galaxies

International Nuclear Information System (INIS)

Rakos, K.D.; Weiss, W.W.; Mueller, S.; Pressberger, R.; Wachtler, P.

1990-01-01

Recent advances in fiber optics, holographic gratings, and blue CCD sensitivity have been combined to develop a low-resolution spectrophotometer. Combining the principles of aperture photometry and spectroscopy, this device is designed specifically to measure the light from galaxies with low contrast to the sky brightness (i.e., low surface brightness galaxies). The instrument consists of two large apertures (up to several arcmin) with fast-field lens for imaging the entrance pupil onto a fiber-optics cable. The circular configuration for the input end of the fiber cable is modified to a rectangular slit at the output end. The output is then imaged onto a concave holographic grating producing a spectrum from 3200 A to 7600 A with a resolution of 140 A. The main purpose of this instrument is to obtain narrow-band optical colors for low surface brightness galaxies, which can then be applied to the study of stellar populations in these galaxies. 11 refs

Ratio of ellipticities between 192 and 208 nm (R1 ): An effective electronic circular dichroism parameter for characterization of the helical components of proteins and peptides.

Science.gov (United States)

Banerjee, Raja; Sheet, Tridip

2017-11-01

Circular dichroism (CD) spectroscopy represents an important tool for characterization of the peptide and protein secondary structures that mainly arise from the conformational disposition of the peptide backbone in solution. In 1991 Manning and Woody proposed that, in addition to the signal intensity, the ratio between [θ]nπ* and [θ]ππ*ǁ ((R 2 ) ≅ [θ] 222 /[θ] 208 ), along with [θ]ππ*⊥ and [θ]ππ*ǁ ((R 1 ) ≅ [θ] 192 /[θ] 208 ), may be utilized towards identifying the peptide/protein conformation (especially 3 10 - and α-helices). However, till date the use of the ratiometric ellipticity component for helical structure analysis of peptides and proteins has not been reported. We studied a series of temperature dependent CD spectra of a thermally stable, model helical peptide and its related analogs in water as a function of added 2,2,2-trifluoroethanol (TFE) in order to explore their landscape of helicity. For the first time, we have experimentally shown here that the R 1 parameter can characterize better the individual helices, while the other parameter R 2 and the signal intensity do not always converge. We emphasize the use of the R 1 ratio of ellipticities for helical characterization because of the common origin of these two bands (exciton splitting of the amide π→ π* transition in a helical polypeptide). This approach may become worthwhile and timely with the increasing accessibility of CD synchrotron sources. © 2017 Wiley Periodicals, Inc.

[In vivo model to evaluate the accuracy of complete-tooth spectrophotometer for dental clinics].

Science.gov (United States)

Liu, Feng; Yang, Jian; Xu, Tong-Kai; Xu, Ming-Ming; Ma, Yu

2011-02-01

To test ΔE between measured value and right value from the Crystaleye complete-tooth spectrophotometer, and to evaluate the accuracy rate of the spectrophotometer. Twenty prosthodontists participated in the study. Each of them used Vita 3D-Master shadeguide to do the shade matching, and used Crystaleye complete-tooth spectrophotometer (before and after the test training) tested the middle of eight fixed tabs from shadeguide in the dark box. The results of shade matching and spectrophotometer were recorded. The accuracy rate of shade matching and the spectrophotometer before and after training were calculated. The average accuracy rate of shade matching was 49%. The average accuracy rate of the spectrophotometer before and after training was 83% and 99%. The accuracy of the spectrophotometer was significant higher than that in shade matching, and training can improve the accuracy rate.

Unusual Circularly Polarized and Aggregation-Induced Near-Infrared Phosphorescence of Helical Platinum(II) Complexes with Tetradentate Salen Ligands.

Science.gov (United States)

Song, Jintong; Wang, Man; Zhou, Xiangge; Xiang, Haifeng

2018-05-17

A series of chiral and helical Pt II -Salen complexes with 1,1'-binaphthyl linkers were synthesized and characterized. Owing to the restriction of intramolecular motions of central 1,1'-binaphthyls, the complexes exhibit unusual near-infrared aggregation-induced phosphorescence (AIP). The (R)/(S) enantiopure complexes were characterized by X-ray diffraction, circular dichroism spectra, time-dependent density functional theory calculations, and circularly polarized luminescence (CPL). The present work explores the use of tetradentate ligands that can be easily prepared from commercially available enantiopure compounds, and the subsequent preparation of stable CPL-active square planar Pt II complexes with AIP effect that may have interest in many applications. © 2018 Wiley-VCH Verlag GmbH & Co. KGaA, Weinheim.

Performance assessment of Vita Easy Shade spectrophotometer on colour measurement of aesthetic dental materials.

Science.gov (United States)

AlGhazali, N; Burnside, G; Smith, R W; Preston, A J; Jarad, F D

2011-12-01

Four different shades were used to produce 20 samples of resin-based composite and 20 samples of porcelain to evaluate the performance ability of an intra oral test spectrophotometer compared to a reference spectrophotometer. The absolute colour coordinates CIELAB values measured with both spectrophotometers were significantly different (p spectrophotometers (p < 0.05). Therefore, the Easy Shade can be used in dental practice and dental research with some limitations.

Linear and circular polarized tunable slow light in Bragg-spaced graphene layers

Energy Technology Data Exchange (ETDEWEB)

Liu, Jiang-Tao, E-mail: jtliu@semi.ac.cn [Nanoscale Science and Technology Laboratory, Institute for Advanced Study, Nanchang University, Nanchang 330031 (China); Department of Physics, Nanchang University, Nanchang 330031 (China); Liu, Nian-Hua [Nanoscale Science and Technology Laboratory, Institute for Advanced Study, Nanchang University, Nanchang 330031 (China); Department of Physics, Nanchang University, Nanchang 330031 (China); Wang, Hai [Department of Physics, Capital Normal University, Beijing 100037 (China); Wang, Tong-Biao [Department of Physics, Nanchang University, Nanchang 330031 (China); Li, Xiao-Jing [College of Physics and Energy, Fujian Normal University, Fuzhou 350007 (China)

2014-11-01

The light pulse delay in Bragg-spaced graphene layers (BSGs) combined with a magnetic field is investigated theoretically. BSGs can slow down the group velocity of light more effectively than traditional Bragg-spaced quantum wells due to the large binding energy and strong dipole oscillator strength of the magnetic-exciton of graphene. The group velocity can be tuned by varying the pulse frequency, the Bragg frequency, and the magnetic field. Especially, by tuning the occupation number of the Landau level the group velocity in BSGs shows strong tunable circular dichroism. Our findings could have applications in photonic integrated circuits and quantum computation.

Magnetic dichroism in photoemission: a new element-specific magnetometer with atomic-layer resolution

International Nuclear Information System (INIS)

Starke, K.; Arenholz, E.; Kaindl, G.

1998-01-01

Full text: Magnetic coupling in layered metallic structures has become a key issue in thin-film magnetism since the observation of oscillatory exchange coupling across non-ferromagnetic spacer layers. Although this phenomenon was discovered in rare earths (RE) superlattices, mostly transition-metal systems have been studied and are now applied in data-storage industry. An understanding of the coupling mechanisms has been reached after a fabrication of high-quality interfaces became possible. It allowed, in particular, the experimental finding of induced ferromagnetic order in 'nonmagnetic' atomic layers near an interface, using element-specific probes such as magnetic circular dichroism in x-ray absorption. - In layered RE systems, by contrast, the well known intermiscibility has prevented a preparation of atomically sharp interfaces, and all RE superlattices studied so far showed interdiffusion zones of several atomic layers. In the present overview, we report the first fabrication of atomically flat heteromagnetic RE interfaces, their structural characterization and their magnetic analysis using magnetic dichroism in photoemission (MDPE). This new tool gives access to the magnetization of individual atomic layers near interfaces in favourite cases. Merits of MDPE as a magnetometer are demonstrated at the example of Eu/Gd(0001), where chemical shifts of core-level photoemission lines allow to spectroscopically separate up to four different atomic layers. The high surface sensitivity of MDPE, together with the well known dependence of the core-level binding energies on the coordination number of the photo emitting atom, opens the door to future site-specific studies of magnetism in sub-monolayer systems such as 'nanowires'

Reliability of shade selection using an intraoral spectrophotometer.

Science.gov (United States)

Witkowski, Siegbert; Yajima, Nao-Daniel; Wolkewitz, Martin; Strub, Jorge R

2012-06-01

In this study, we evaluate the accuracy and reproducibility of human tooth shade selection using a digital spectrophotometer. Variability among examiners and illumination conditions were tested for possible influence on measurement reproducibility. Fifteen intact anterior teeth of 15 subjects were evaluated for their shade using a digital spectrophotometer (Crystaleye, Olympus, Tokyo, Japan) by two examiners under the same light conditions representing a dental laboratory situation. Each examiner performed the measurement ten times on the labial surface of each tooth containing three evaluation sides (cervical, body, incisal). Commission International on Illumination color space values for L* (lightness), a* (red/green), and b* (yellow/blue) were obtained from each evaluated side. Examiner 2 repeated the measurements of the same subjects under different light conditions (i.e., a dental unit with a chairside lamp). To describe measurement precision, the mean color difference from the mean metric was used. The computed confidence interval (CI) value 5.228 (4.6598-5.8615) reflected (represented) the validity of the measurements. Least square mean analysis of the values obtained by examiners 1 and 2 or under different illumination conditions revealed no statistically significant differences (CI = 95%). Within the limits of the present study, the accuracy and reproducibility of dental shade selection using the tested spectrophotometer with respect to examiner and illumination conditions reflected the reliability of this device. This study suggests that the tested spectrophotometer can be recommended for the clinical application of shade selection.

The influence of carbon nanotubes on enzyme activity and structure: investigation of different immobilization procedures through enzyme kinetics and circular dichroism studies

International Nuclear Information System (INIS)

Cang-Rong, Jason Teng; Pastorin, Giorgia

2009-01-01

In the last decade, many environmental organizations have devoted their efforts to identifying renewable biosystems, which could provide sustainable fuels and thus enhance energy security. Amidst the myriad of possibilities, some biofuels make use of different types of waste biomasses, and enzymes are often employed to hydrolyze these biomasses and produce sugars that will be subsequently converted into ethanol. In this project, we aimed to bridge nanotechnology and biofuel production: here we report on the activity and structure of the enzyme amyloglucosidase (AMG), physically adsorbed or covalently immobilized onto single-walled carbon nanotubes (SWNTs) and multi-walled carbon nanotubes (MWNTs). In fact, carbon nanotubes (CNTs) present several properties that render them ideal support systems, without the diffusion limitations displayed by porous material and with the advantage of being further functionalizable at their surface. Chemical ligation was achieved both on oxidized nanotubes (via carbodiimide chemistry), as well as on amino-functionalized nanotubes (via periodate-oxidized AMG). Results showed that AMG retained a certain percentage of its specific activity for all enzyme-carbon nanotubes complexes prepared, with the physically adsorbed samples displaying better catalytic efficiency than the covalently immobilized samples. Analysis of the enzyme's structure through circular dichroism (CD) spectroscopy revealed significant structural changes in all samples, the degree of change being consistent with the activity profiles. This study proves that AMG interacts differently with carbon nanotubes depending on the method employed. Due to the higher activity reported by the enzyme physically adsorbed onto CNTs, these samples demonstrated a vast potential for further development. At the same time, the possibility of inducing magnetic properties into CNTs offers the opportunity to easily separate them from the original solution. Hence, substances to which they

The EUV spectrophotometer on Atmosphere Explorer.

Science.gov (United States)

Hinteregger, H. E.; Bedo, D. E.; Manson, J. E.

1973-01-01

An extreme ultraviolet (EUV) spectrophotometer for measurements of solar radiation at wavelengths ranging from 140 to 1850 A will be included in the payload of each of the three Atmosphere-Explorer (AE) missions, AE-C, -D, and -E. The instrument consists of 24 grating monochromators, 12 of which can be telecommanded either to execute 128-step scans each covering a relatively small section of the total spectrophotometer wavelength range or to maintain fixed (command-selected) wavelength positions. The remaining 12 nonscan monochromators operate at permanently fixed wavelengths and view only a small fraction of the solar disk except for one viewing the whole sun in H Lyman alpha. Ten of the 12 scan-capable monochromators also view the entire solar disk since their primary function is to measure the total fluxes independent of the distribution of sources across the solar disk.

Explicit Consideration of Water Molecules to Study Vibrational Circular DICHROÎSM of Monosaccharide's

Science.gov (United States)

Moussi, Sofiane; Ouamerali, Ourida

2014-06-01

Carbohydrates have multiples roles in biological systems. It has been found that the glycoside bond is fundamentally important in many aspects of chemistry and biology and forms the basis of carbohydrate chemistry. That means the stereochemical information, namely, glycosidic linkages α or β, gives an significant features of the carbohydrate glycosidation position of the glycosylic acceptor. For these reasons, much effort was made for the synthesis and analysis of the glycoside bond. Vibrational circular dichroism VCD has some advantages over conventional electronic circular dichroism (ECD) due to the applicability to all organic molecules and the reliability of ab initio quantum calculation. However, for a molecule with many chiral centers such as carbohydrates, determination of the absolute configuration tends to be difficult because the information from each stereochemical center is mixed and averaged over the spectrum. In the CH stretching region, only two VCD studies on carbohydrates have been reported and spectra--structure correlation, as determined for the glycoside band, remains to be investigated. T. Taniguchi and collaborators report that methyl glycosides exhibit a characteristic VCD peak, the sign of which solely reflects the C-1 absolute configuration. This work is a theoretical contribution to study the behaviour of VCD spectrum's of the monosaccharides when the water molecules are taken explicitly. This study is focused on six different monosaccharides in theirs absolute configuration R and S. We used the method of density functional theory DFT by means of the B3LYP hybrid functional and 6-31G * basis set.

Magnetic and structural properties of Fe/Pd multilayers studied by magnetic x-ray dichroism and x-ray absorption spectroscopy

International Nuclear Information System (INIS)

Mini, S.M.; Fullerton, E.E.; Sowers, C.H.; Fontaine, A.; Pizzini, S.; Bommannavar, A.S.; Traverse, A.; Baudelet, F.

1994-12-01

The results of magnetic circular x-ray dichroism (MCXD) measurements and extended x-ray absorption fine structure measurements (EXAFS) of the Fe K-edges of textured Fe(110)/Pd(111) multilayers are reported. The EXAFS results indicates that the iron in the system goes from bcc to a more densely packed system as the thickness of the iron layer is decreased. The magnetic properties were measured by SQUID magnetometry from 5-350 K. For all the samples, the saturation magnetization was significantly enhanced over the bulk values indicating the interface Pd atoms are polarized by the Fe layer. The enhancement corresponds to a moment of ∼2.5μ B per interface Pd atom

Imaging linear and circular polarization features in leaves with complete Mueller matrix polarimetry.

Science.gov (United States)

Patty, C H Lucas; Luo, David A; Snik, Frans; Ariese, Freek; Buma, Wybren Jan; Ten Kate, Inge Loes; van Spanning, Rob J M; Sparks, William B; Germer, Thomas A; Garab, Győző; Kudenov, Michael W

2018-06-01

Spectropolarimetry of intact plant leaves allows to probe the molecular architecture of vegetation photosynthesis in a non-invasive and non-destructive way and, as such, can offer a wealth of physiological information. In addition to the molecular signals due to the photosynthetic machinery, the cell structure and its arrangement within a leaf can create and modify polarization signals. Using Mueller matrix polarimetry with rotating retarder modulation, we have visualized spatial variations in polarization in transmission around the chlorophyll a absorbance band from 650 nm to 710 nm. We show linear and circular polarization measurements of maple leaves and cultivated maize leaves and discuss the corresponding Mueller matrices and the Mueller matrix decompositions, which show distinct features in diattenuation, polarizance, retardance and depolarization. Importantly, while normal leaf tissue shows a typical split signal with both a negative and a positive peak in the induced fractional circular polarization and circular dichroism, the signals close to the veins only display a negative band. The results are similar to the negative band as reported earlier for single macrodomains. We discuss the possible role of the chloroplast orientation around the veins as a cause of this phenomenon. Systematic artefacts are ruled out as three independent measurements by different instruments gave similar results. These results provide better insight into circular polarization measurements on whole leaves and options for vegetation remote sensing using circular polarization. Copyright © 2018 The Author(s). Published by Elsevier B.V. All rights reserved.

Clinical evaluation of a dental color analysis system: the Crystaleye Spectrophotometer®.

Science.gov (United States)

Odaira, Chikayuki; Itoh, Sozo; Ishibashi, Kanji

2011-10-01

To evaluate the clinical performance of the Crystaleye Spectrophotometer(®), a dental color analysis system. Three color-measuring devices (Crystaleye Spectrophotometer(®), CAS-ID1, MSC-2000) were tested and the differences in color measurements among them were evaluated using Scheffe's F-test. Color measurements with the Crystaleye Spectrophotometer(®) were repeated 10 times by the same operator. The color difference (ΔE) between the first and tenth measurements was calculated. The Crystaleye Spectrophotometer(®) was used to measure the color of the maxillary left central incisor under two conditions (light and dark) and the effect of exterior lighting was analyzed to assess the accuracy of measurements. Furthermore, five different operators performed color measurements, and ΔE among the three devices was calculated. The ΔE between the target tooth and the crown of a single maxillary central incisor crown fabricated using data from the Crystaleye Spectrophotmeter(®) was calculated. Color differences between prebleaching and postbleaching were also analyzed with the Crystaleye Spectrophotometer(®) using the parameters ΔE, ΔL*, Δa*, and Δb*. The data from the three spectrophotometers were not significantly different. The ΔE during repeated color measurements by the same operator was 0.6. The ΔE between light and dark conditions was 0.9. The data from the five operators were not significantly different. The mean ΔE value between the target tooth and the fabricated crown was 1.2 ± 0.4, and the mean ΔE value between prebleaching and postbleaching was 3.7 ± 1.0. The Crystaleye Spectrophotometer(®) is an easy-to-use color analysis system producing accurate color measurements under clinical conditions. Copyright © 2011 Japan Prosthodontic Society. Published by Elsevier Ltd. All rights reserved.

Utilization of circular dichroism and electrospray ionization mass spectrometry to understand the formation and conversion of G-quadruplex DNA at the human c-myb proto-oncogene.

Science.gov (United States)

Fu, Hengqing; Yang, Pengfei; Hai, Jinhui; Li, Huihui

2018-10-05

G-quadruplex DNAs are involved in a number of key biological processes, including gene expression, transcription, and apoptosis. The c-myb oncogene contains a number of GGA repeats in its promoter which forms G-quadruplex, thus it could be used as a target in cancer therapeutics. Several in-vitro studies have used Circular Dichroism (CD) spectroscopy or electrospray ionization mass spectrometry (ESI-MS) to demonstrate formation and stability of G-quadruplex DNA structure in the promoter region of human c-myb oncogene. The factors affecting the c-myb G-quadruplex structures were investigated, such as cations (i.e. K + , NH 4 + and Na + ) and co-solutes (methanol and polyethylene glycol). The results indicated that the presence of cations and co-solutes could change the G-quadruplex structural population and promote its thermodynamic stabilization as indicated by CD melting curves. It indicated that the co-solutes preferentially stabilize the c-myb G-quadruplex structure containing both homo- and hetero-stacking. In addition, protopine was demonstrated as a binder of c-myb G-quadruplex as screened from a library of natural alkaloids using ESI-MS method. CD spectra showed that it could selectively stabilize the c-myb G-quadruplex structure compared to other six G-quadruplexes from tumor-related G-rich sequences and the duplex DNAs (both long and short-chain ones). The binding of protopine could induce the change in the G-quadruplex structural populations. Therefore, protopine with its high binding specificity could be considered as a precursor for the design of drugs to target and regulate c-myb oncogene transcription. Copyright © 2018 Elsevier B.V. All rights reserved.

Pulsed laser induced heat transfer from a phthalocyanine-based thin film to a Bi, Al-substituted DyIG substrate: photothermal demagnetization observed by magnetic circular dichroism and numerical analysis.

Science.gov (United States)

Karasawa, Masanobu; Ishii, Kazuyuki

2018-05-03

We have investigated the demagnetization of a ferrimagnetic substrate, Bi, Al-substituted dysprosium iron garnet (Bi0.8Dy2.2Fe4.3Al0.7O12), based on selective pulsed laser irradiation of a molecular thin film consisting of μ-oxo-bis[hydroxyl{2,9(or 10),16(or 17),23(or 24)-tetra-tert-butylphthalocyanato}silicon] ((SiPc)2) and poly(vinylidene fluoride), and succeeded in reproducing photothermal energy transfer from a molecular thin film to an inorganic magnetic substrate in a submicrometer-order and a submicrosecond time scale using numerical analysis. After the instant temperature rise due to nanosecond pulsed laser irradiation of the (SiPc)2-based film, followed by heat transfer from the film to the neighboring magnetic substrate, demagnetization of the magnetic substrate was spectroscopically monitored by the decrease in its magnetic circular dichroism (MCD) intensity. The MCD intensity decreased with increasing pulsed laser energy, which reflects the fact that the submicrometer-order region of the substrate was demagnetized as a result of temperature rise reaching high Curie temperature. This heat transfer phenomenon resulting in the demagnetization of the magnetic substrate was numerically analyzed in a submicrometer-order and a submicrosecond time scale using the finite difference method: the demagnetized regions were calculated to be the same order of magnitude as those experimentally evaluated. These results would provide a more detailed understanding of photothermal energy transfer in organic-inorganic hybrid materials, which would be useful for developing photofunctional materials.

The Fuge Tube Diode Array Spectrophotometer

Science.gov (United States)

Arneson, B. T.; Long, S. R.; Stewart, K. K.; Lagowski, J. J.

2008-01-01

We present the details for adapting a diode array UV-vis spectrophotometer to incorporate the use of polypropylene microcentrifuge tubes--fuge tubes--as cuvettes. Optical data are presented validating that the polyethylene fuge tubes are equivalent to the standard square cross section polystyrene or glass cuvettes generally used in…

Modernization of Atomic Absorption Spectrophotometer

International Nuclear Information System (INIS)

Tasic, Visa; Milivojevic, Dragan; Karabasevic, Dejan

2003-01-01

In Copper Institute in Bor, connection has been made between absorption spectrophotometer and standard PC with the aim to make its operation more reliable and comfortable. Applied solution includes both software and hardware components. An I/O interface module has been installed in PC [1]. Software component consists of programs for measuring and interpretation of results. Paper presents details of this job realization.(Author)

Magnetic x-ray linear dichroism of ultrathin Fe-Ni alloy films

Energy Technology Data Exchange (ETDEWEB)

Schumann, F.O.; Willis, R.F. [Pennsylvania State Univ., University Park, PA (United States); Goodman, K.W. [Lawrence Berkeley National Lab., CA (United States)] [and others

1997-04-01

The authors have studied the magnetic structure of ultrathin Fe-Ni alloy films as a function of Fe concentration by measuring the linear dichroism of the 3p-core levels in angle-resolved photoemission spectroscopy. The alloy films, grown by molecular-beam epitaxy on Cu(001) surfaces, were fcc and approximately four monolayers thick. The intensity of the Fe dichroism varied with Fe concentration, with larger dichroisms at lower Fe concentrations. The implication of these results to an ultrathin film analogue of the bulk Invar effect in Fe-Ni alloys will be discussed. These measurements were performed at the Spectromicroscopy Facility (Beamline 7.0.1) of the Advanced Light Source.

Reflection of circularly polarized light and the effect of particle distribution on circular dichroism in evaporation induced self-assembled cellulose nanocrystal thin films

Directory of Open Access Journals (Sweden)

D. Hewson

2017-06-01

Full Text Available Evaporation induced self-assembled (EISA thin films of cellulose nanocrystals (CNCs have shown great potential for displaying structural colour across the visible spectrum. They are believed primarily to reflect left handed circularly polarised (LCP light due to their natural tendency to form structures comprising left handed chirality. Accordingly the fabrication of homogenously coloured CNC thin films is challenging. Deposition of solid material towards the edge of a dried droplet, via the coffee-stain effect, is one such difficulty in achieving homogenous colour across CNC films. These effects are most easily observed in films prepared from droplets where observable reflection of visible light is localised around the edge of the dry film. We report here, the observation of both left and right hand circularly polarised (LCP/RCP light in reflection from distinct separate regions of CNC EISA thin films and we elucidate how these reflections are dependent on the distribution of CNC material within the EISA thin film. Optical models of reflection are presented which are based on structures revealed using high resolution transmission electron microscopy (TEM images of film cross sections. We have also employed spectroscopic characterisation techniques to evaluate the distribution of solid CNC material within a selection of CNC EISA thin films and we have correlated this distribution with polarised light spectra collected from each film. We conclude that film regions from which RCP light was reflected were associated with lower CNC concentrations and thicker film regions.

Automated dual-wavelength spectrophotometer optimized for phytochrome assay

International Nuclear Information System (INIS)

Pratt, L.H.; Wampler, J.E.; Rich, E.S. Jr.

1985-01-01

A microcomputer-controlled dual-wavelength spectrophotometer suitable for automated phytochrome assay is described. The optomechanical unit provides for sequential irradiation of the sample by the two measuring wavelengths with intervening dark intervals and for actinic irradiation to interconvert phytochrome between its two forms. Photomultiplier current is amplified, converted to a digital value and transferred into the computer using a custom-designed IEEE-488 bus interface. The microcomputer calculates mathematically both absorbance and absorbance difference values with dynamic correction for photomultiplier dark current. In addition, the computer controls the operating parameters of the spectrophotometer via a separate interface. These parameters include control of the durations of measuring and actinic irradiation intervals and their sequence. 14 references, 4 figures

Satellite spectrophotometer for research of the atmospheric ozone

International Nuclear Information System (INIS)

Getzov, P.; Mardirossian, G.; Stoyanov, S.

2014-01-01

The measurement of atmospheric ozone and its influence upon climate and life on Earth is undoubtedly one of the most pressing issues of present time. A mathematical model of an optical tract of a spectrophotometer has been designed. The paper presents the functional scheme of a satellite optoelectronic spectrophotometer for measuring the total content of atmospheric ozone and other gas components of the atmosphere, which has increased precision, smaller weight and energy consumption, increased space and time resolution, quickness of reaction and increased volume of useful information. The object of the paper is the design of an appliance which ensures research of ozone content in atmosphere from the board of a satellite

[Assessment of tooth bleaching efficacy with spectrophotometer].

Science.gov (United States)

Zhu, Wenhao; Liu, Chang; Pan, Jie

2014-06-01

To analyze the changes in CIE L*, a*, and b* at cervical, body, and incisal sites after tooth bleaching by using a spectrophotometer. Sixty-seven intact and healthy maxillary central incisors were in-vestigated. These incisors were darker than A3 according to the Vita Classical shade guide. The CIE tooth shade parameters L*, a*, and b* were simultaneously recorded at three tooth areas (cervical, body, and incisal) with a spectrophotometer before and after tooth bleaching (35%H2O2 coordinating with Beyond whitening accelerator irradiating). The shade dif-ferential (DeltaE) was calculated. ANOVA, paired t-test, and Pearson correlation analysis were used for data analysis. The efficacy rates of tooth bleaching were satisfactory, with 86.6%, 86.6%, and 85.1% in the cervical, body, and incisal sites, respectively. The average values of DeltaE were 5.09, 4.44, and 4.40 in the cervical, body, and incisal sites. Tooth bleaching significantly increased L* and significantly decreased a* and b* in all tooth areas (P spectrophotometer could objectively evaluate the whitening effect of tooth bleaching at the different tooth sites. The tooth bleaching system (35%H202 coordinating with Beyond whitening accelerator irradiating) exerts powerful bleaching actions in most of the tooth areas investigated. The order of tooth bleaching effectiveness is cervicalbody>incisal. Yellow coloration is decreased mainly at the cervical site, and brightness was increased mostly at theincisal site. The effectiveness of tooth bleaching increases as the baseline b* value increases.

Magnetoelectric Jones dichroism

International Nuclear Information System (INIS)

Andrews, D L; Daniels, G J; Stedman, G E

2003-01-01

Recent work on liquids has verified a novel magnetoelectrical birefringence predicted by Jones. Co-present static electric and magnetic fields generate a differential response to optical polarizations positively or negatively tilted against a plane orthogonal to the one containing the static field vectors. Reports indicated a dichroic counterpart; establishing its theory is the present aim. Results are trilinearly dependent on the irradiance, and the static electric and magnetic fields. For isotropic fluids a scalar quantifies propensity for Jones dichroism. In field-polarized fluids a second scalar also contributes; temperature dependence enables determination of both parameters. (letter to the editor)

An ultraviolet-visible spectrophotometer automation system. Part 3: Program documentation

Science.gov (United States)

Roth, G. S.; Teuschler, J. M.; Budde, W. L.

1982-07-01

The Ultraviolet-Visible Spectrophotometer (UVVIS) automation system accomplishes 'on-line' spectrophotometric quality assurance determinations, report generations, plot generations and data reduction for chlorophyll or color analysis. This system also has the capability to process manually entered data for the analysis of chlorophyll or color. For each program of the UVVIS system, this document contains a program description, flowchart, variable dictionary, code listing, and symbol cross-reference table. Also included are descriptions of file structures and of routines common to all automated analyses. The programs are written in Data General extended BASIC, Revision 4.3, under the RDOS operating systems, Revision 6.2. The BASIC code has been enhanced for real-time data acquisition, which is accomplished by CALLS to assembly language subroutines. Two other related publications are 'An Ultraviolet-Visible Spectrophotometer Automation System - Part I Functional Specifications,' and 'An Ultraviolet-Visible Spectrophotometer Automation System - Part II User's Guide.'

Development of Raman spectrophotometer

International Nuclear Information System (INIS)

Adam, A.I.

2008-05-01

In this work, the Raman spectrophotometer HG.2S Jobin Yvon rebuilt and developed, the Raman setup provided as a gift for Neelian University from Amsterdam University. The main parts, which were replaced, include monochromator, an air-cooled photomultiplier tube RCA IP 28, log amplifier, hand scanning lab VIEW card for computer interfacing. The components assembled and the whole device was tested successfully. The developed setup was checked using some standard solutions, which showed perfect consistency with literature in the references and published papers. Solutions included hexane, cyclohexane, carbon tetrachloride, benzene and sodium sulfate.(Author)

Cuvette and method for measuring refractive index in a spectrophotometer

DEFF Research Database (Denmark)

2017-01-01

Embodiments of the present invention include a cuvette (100) for use in determining a refractive index of a sample matter in a spectrophotometer (600), the cuvette comprising a container (102) for holding the sample matter, the container (102) having an entry window (121) that allows input...... or integrally formed in the container and arranged in the radiation path, the photonic crystal having a grating part (111) causing a reflectance spectrum of the photonic crystal to exhibit a resonance. A spectrophotometer is also provided....

Smart Sensing Methodology for Object Identification Using Circularly Polarized Luminescence from Coordination-Driven Self-Assembly.

Science.gov (United States)

Imai, Yuki; Nakano, Yuka; Kawai, Tsuyoshi; Yuasa, Junpei

2018-05-21

This work demonstrates a potential use of circularly polarized luminescence for object identification methodology in a sensor application. Towards this aim, we have developed new luminescence probes using pyrene derivatives as sensor luminophores. The probes [(R,R)- and (S,S)-Im2Py] contain two chiral imidazole moieties at 1,6-positions through ethynyl spacers (the angle between the spacers is close to 180°). The probe molecules spontaneously self-assemble into chiral stacks (P or M helicity) upon coordination to metal ions with tetrahedral coordination preference (e.g., Zn2+). The chiral probes display neither circular dichroism (CD) nor circularly polarized luminescence (CPL) in the absence of metal ions. However, [(R,R)- and (S,S)-Im2Py] begins to exhibit intense chiroptical activity (CD and CPL) upon self-assembly with Zn2+ ions. The unique chiroptical properties of [(R,R)- and (S,S)-Im2Py] with chemical stimuli-responsibility are capable of demonstrating the new sensing methodology using the CPL signal as detection output, enabling us to discriminate between a signal from the target analyte and that from non-target species. © 2018 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim.

Magnetism of unconventional nanoscaled materials. An X-ray circular dichroism and muon spin rotation study

International Nuclear Information System (INIS)

Tietze, Thomas Hermann

2014-01-01

The physical properties of nanoparticles deviate strongly from its bulk counterparts. In particular, the magnetic properties change strongly due to an elevated number of surface compared to bulk atoms. As a consequence the orbital magnetic moment in nanoparticles as well as the magnetic anisotropy is enhanced. Therefore, such nanoparticles have great potential in e.g. next generation high density data storage devices. A promising way to realize such devices is to deposit nanoparticles on graphene. Depending on the preparation conditions the templated growth of nanocluster arrays with different particle size and shape is possible. Since graphene possesses outstanding properties as well it is congruous to combine the advantages of both systems and to investigate its principle properties in more detail. Thus, one part of this work is dedicated to the size and shape dependence of electronic and magnetic properties of Ni nanoclusters on graphene. The magnetic properties were investigated using X-ray Magnetic Circular Dichroism (XMCD). From the corresponding absorption spectra, the electronic structure and the nanoparticle substrate interaction could be determined. Two sets of nanoparticles were investigated, with triangular and spherical shape. For each set the size was varied. Nonmagnetic absorption spectra indicate a strong interaction between the Ni nanoclusters and the graphene substrate. The integrated absorption signal which is a measure of the number of unoccupied states in the Ni d shell decreases strongly with decreasing cluster size. This means an enhanced occupancy of the Ni d states, most likely caused by charge transfer at the Ni nanocluster/graphene interface. As a consequence the magnetic moment was much smaller than expected for nanoclusters for all samples investigated. The smallest value obtained was only 50% of the respective bulk magnetic moment. The magnetic moment increases disproportionally and converges towards bulk properties above 2 ML. No

Compensation for the temperature drift of the wavelength adjustment in an acoustooptic spectrophotometer

International Nuclear Information System (INIS)

Vilenskii, A V; Lysoi, B G; Cherednichenko, O B

2002-01-01

It is shown that the temperature drift of the wavelength adjustment in acoustooptic spectrophotometers can be compensated by using the reference channel of the spectrophotometer in which the absorption lines of neodymium-doped yttrium - aluminium garnet are employed as reference lines.

Fundamental studies to develop certified reference material to calibrate spectrophotometer in the ultraviolet region

International Nuclear Information System (INIS)

Da Conceição, F C; Borges, P P; Gomes, J F S

2016-01-01

Spectrophotometry is the technique used in a great number of laboratories around the world. Quantitative determination of a high number of inorganic, organic and biological species can be made by spectrophotometry using calibrated spectrophotometers. International standards require the use of optical filters to perform the calibration of spectrophotometers. One of the recommended materials is the crystalline potassium dichromate (K_2Cr_2O_7), which is used to prepare solutions in specific concentrations for calibration or verification of spectrophotometers in the ultraviolet (UV) spectral regions. This paper presents the results concerning the fundamental studies for developing a certified reference material (CRM) of crystalline potassium dichromate to be used as standard of spectrophotometers in order to contribute to reliable quantitative analyses. (paper)

Filter indexing for spectrophotometer system

International Nuclear Information System (INIS)

Chamran, M.M.; Scott, L.B.; Williams, P.B.

1982-01-01

A spectrophotometer system has an optical system for transmitting a beam from a source at select wavelengths onto a detector. A plurality of filters are positioned in a tray. A stepper mechanism indexes the tray along a path. A microcomputer controls the stepper mechanism and the optical system. The wavelength is successively changed over a range, the tray is indexed to move a select filter into the beam at a predetermined wavelength and the changing is discontinued during indexing

Non-focusing optics spectrophotometer, and methods of use

Science.gov (United States)

Kramer, David M.; Sacksteder, Colette A.

2004-11-02

In one aspect, the present invention provides kinetic spectrophotometers that each comprise: (a) a light source; and (b) a compound parabolic concentrator disposed to receive light from the light source and configured to (1) intensify and diffuse the light received from the light source, and (2) direct the intensified and diffused light onto a sample. In other aspects, the present invention provides methods for measuring a photosynthetic parameter, the methods comprising the steps of: (a) illuminating a plant leaf until steady-state photosynthesis is achieved; (b) subjecting the illuminated plant leaf to a period of darkness; (c) using a kinetic spectrophotometer of the invention to collect spectral data from the plant leaf treated in accordance with steps (a) and (b); and (d) determining a value for a photosynthetic parameter from the spectral data.

Brewer spectrophotometer measurements in the Canadian Arctic

Science.gov (United States)

Kerr, J. B.; Evans, W. F. J.

1988-01-01

In the winters of 1987 and 1988 measurements were conducted with the Brewer Spectrophotometer at Alert (82.5 N) and Resolute (74.5 N). The measurements were conducted as part of our Canadian Program to search for an Arctic Ozone Hole (CANOZE). Ozone measurements were conducted in the months of December, January and February using the moon as a light source. The total ozone measurements will be compared with ozonesonde profiles, from ECC sondes, flown once per week from Alert and Resolute. A modified Brewer Spectrophotometer was used in a special study to search for chlorine dioxide at Alert in March 1987. Ground based observations at Saskatoon in February and at Alert in March 1987 failed to detect any measureable chlorine dioxide. Interference from another absorbing gas, which we speculate may be nitrous acid, prevented the measurements at the low levels of chlorine dioxide detected in the Southern Hemisphere by Solomon et al.

Measurement of protein-like fluorescence in river and waste water using a handheld spectrophotometer.

Science.gov (United States)

Baker, Andy; Ward, David; Lieten, Shakti H; Periera, Ryan; Simpson, Ellie C; Slater, Malcolm

2004-07-01

Protein-like fluorescence intensity in rivers increases with increasing anthropogenic DOM inputs from sewerage and farm wastes. Here, a portable luminescence spectrophotometer was used to investigate if this technology could be used to provide both field scientists with a rapid pollution monitoring tool and process control engineers with a portable waste water monitoring device, through the measurement of river and waste water tryptophan-like fluorescence from a range of rivers in NE England and from effluents from within two waste water treatment plants. The portable spectrophotometer determined that waste waters and sewerage effluents had the highest tryptophan-like fluorescence intensity, urban streams had an intermediate tryptophan-like fluorescence intensity, and the upstream river samples of good water quality the lowest tryptophan-like fluorescence intensity. Replicate samples demonstrated that fluorescence intensity is reproducible to +/- 20% for low fluorescence, 'clean' river water samples and +/- 5% for urban water and waste waters. Correlations between fluorescence measured by the portable spectrophotometer with a conventional bench machine were 0.91; (Spearman's rho, n = 143), demonstrating that the portable spectrophotometer does correlate with tryptophan-like fluorescence intensity measured using the bench spectrophotometer.

Enzyme Activity Experiments Using a Simple Spectrophotometer

Science.gov (United States)

Hurlbut, Jeffrey A.; And Others

1977-01-01

Experimental procedures for studying enzyme activity using a Spectronic 20 spectrophotometer are described. The experiments demonstrate the effect of pH, temperature, and inhibitors on enzyme activity and allow the determination of Km, Vmax, and Kcat. These procedures are designed for teaching large lower-level biochemistry classes. (MR)

[An optical-fiber-sensor-based spectrophotometer for soil non-metallic nutrient determination].

Science.gov (United States)

He, Dong-xian; Hu, Juan-xiu; Lu, Shao-kun; He, Hou-yong

2012-01-01

In order to achieve rapid, convenient and efficient soil nutrient determination in soil testing and fertilizer recommendation, a portable optical-fiber-sensor-based spectrophotometer including immersed fiber sensor, flat field holographic concave grating, and diode array detector was developed for soil non-metallic nutrient determination. According to national standard of ultraviolet and visible spectrophotometer with JJG 178-2007, the wavelength accuracy and repeatability, baseline stability, transmittance accuracy and repeatability measured by the prototype instrument were satisfied with the national standard of III level; minimum spectral bandwidth, noise and excursion, and stray light were satisfied with the national standard of IV level. Significant linear relationships with slope of closing to 1 were found between the soil available nutrient contents including soil nitrate nitrogen, ammonia nitrogen, available phosphorus, available sulfur, available boron, and organic matter measured by the prototype instrument compared with that measured by two commercial single-beam-based and dual-beam-based spectrophotometers. No significant differences were revealed from the above comparison data. Therefore, the optical-fiber-sensor-based spectrophotometer can be used for rapid soil non-metallic nutrient determination with a high accuracy.

Construction of a photochemical reactor combining a CCD spectrophotometer and a LED radiation source.

Science.gov (United States)

Gombár, Melinda; Józsa, Éva; Braun, Mihály; Ősz, Katalin

2012-10-01

An inexpensive photoreactor using LED light sources and a fibre-optic CCD spectrophotometer as a detector was built by designing a special cell holder for standard 1.000 cm cuvettes. The use of this device was demonstrated by studying the aqueous photochemical reaction of 2,5-dichloro-1,4-benzoquinone. The developed method combines the highly quantitative data collection of CCD spectrophotometers with the possibility of illuminating the sample independently of the detecting light beam, which is a substantial improvement of the method using diode array spectrophotometers as photoreactors.

Intense Vibronic Modulation of the Chiral Photoelectron Angular Distribution Generated by Photoionization of Limonene Enantiomers with Circularly Polarized Synchrotron Radiation.

Science.gov (United States)

Rafiee Fanood, Mohammad M; Ganjitabar, Hassan; Garcia, Gustavo A; Nahon, Laurent; Turchini, Stefano; Powis, Ivan

2018-04-17

Photoionization of the chiral monoterpene limonene has been investigated using polarized synchrotron radiation between the adiabatic ionization threshold, 8.505 and 23.5 eV. A rich vibrational structure is seen in the threshold photoelectron spectrum and is interpreted using a variety of computational methods. The corresponding photoelectron circular dichroism-measured in the photoelectron angular distribution as a forward-backward asymmetry with respect to the photon direction-was found to be strongly dependent on the vibronic structure appearing in the photoelectron spectra, with the observed asymmetry even switching direction in between the major vibrational peaks. This effect can be ultimately attributed to the sensitivity of this dichroism to small phase shifts between adjacent partial waves of the outgoing photoelectron. These observations have implications for potential applications of this chiroptical technique, where the enantioselective analysis of monoterpene components is of particular interest. © 2018 Wiley-VCH Verlag GmbH & Co. KGaA, Weinheim.

Evaluation of accuracy of shade selection using two spectrophotometer systems: Vita Easyshade and Degudent Shadepilot.

Science.gov (United States)

Kalantari, Mohammad Hassan; Ghoraishian, Seyed Ahmad; Mohaghegh, Mina

2017-01-01

The aim of this in vitro study was to evaluate the accuracy of shade matching using two spectrophotometric devices. Thirteen patients who require a full coverage restoration for one of their maxillary central incisors were selected while the adjacent central incisor was intact. 3 same frameworks were constructed for each tooth using computer-aided design and computer-aided manufacturing technology. Shade matching was performed using Vita Easyshade spectrophotometer, Shadepilot spectrophotometer, and Vitapan classical shade guide for the first, second, and third crown subsequently. After application, firing, and glazing of the porcelain, the color was evaluated and scored by five inspectors. Both spectrophotometric systems showed significantly better results than visual method ( P spectrophotometers ( P Spectrophotometers are a good substitute for visual color selection methods.

Atomic absorption spectrophotometer

International Nuclear Information System (INIS)

Stockdale, T. J.

1985-01-01

In atomic absorption spectrophotometer, a reference path may be provided for radiation which excludes the flame. This radiation provides a signal from a detector which varies only with the instrumental drift produced by variations in the radiation source brightness and by variations in detector gain. The signal can be used to compensate for drift in other signals received through a sample path including the flame. In the present invention, radiation passes through the sample path continuously during measurement, and only through the reference path between sample measurements. Movable mirrors shift the radiation between the paths upon externally applied commands. Conveniently, the reference path measurement is made while the flame is stabilized during the change between samples. The reference path measurements are stored and used to correct for drift

Development of a Novel Spectrophotometer for Biochemical Analyzer Based on Volume Holography Transmissive Grating and Linear CCD

International Nuclear Information System (INIS)

Ren Zhong; Liu Guodong; Huang Zhen; Zeng Lvming; Dai Longmin

2011-01-01

The classical surface-embossed plane and concave grating are usually used as the diffraction grating in some spectrophotometers. But the minute cracks are produced on the surface of the gratings' grooves, which leads to generate the stray-light and decrease the efficiency of instrument. Therefore, a novel custom-built spectrophotometer for BCA is developed in this paper. Meanwhile, the volume holography transmissive (VHT) grating is used as the diffraction grating in this spectrophotometer. Additionally, a high resolution CCD and data acquisition (DAQ) card with combined the virtual software platform based on LabVIEW are used to design the spectral acquisition and analysis system. Experimental results show that the spectral range and the diffraction efficiency of the spectrophotometer for BCA are greatly increased. The spectral range of the spectrophotometer for BCA can reach 300-1000 nm, its wavelength resolution can reach 1nm. And, it uses the back-splitting-light technology and multi-channel parallel analysis. Compared with other same types, this spectrophotometer has many advantages, such as, higher efficiency, simpler algorithm, higher accuracy, cheaper cost and fewer stray-light and higher imaging quality, etc. Therefore, this spectrophotometer for BCA based on VHT grating will has the greatly potential values in the fields of the biochemical or medical research.

Shutter mechanism for spacecraft spectrophotometer

Science.gov (United States)

Weilbach, A.

1972-01-01

A shutter mechanism is described for the backscatter ultraviolet spectrophotometer experiment on the Nimbus D satellite. The purpose of the experiment is to determine spatial distribution of atmospheric ozone from measurements of ultraviolet radiation backscattered by the earth's atmosphere. The system consists of two independent, rotary cylinder shutters, controlled by a dual star Geneva mechanism, and driven by a single stepper motor. A single driver controls a combination of two independently driven Geneva stars. Design considerations involved the use of low friction, nonmetallic materials.

Study on the interaction of phthalate esters to human serum albumin by steady-state and time-resolved fluorescence and circular dichroism spectroscopy

Energy Technology Data Exchange (ETDEWEB)

Xie, Xiaoyun [National Key Laboratory of Organic Chemistry, Lanzhou University, Lanzhou 730000 (China); College of Earth and Environmental Sciences, Lanzhou University, Lanzhou 730000 (China); Wang, Zhaowei [College of Earth and Environmental Sciences, Lanzhou University, Lanzhou 730000 (China); Zhou, Ximin; Wang, Xiaoru [National Key Laboratory of Organic Chemistry, Lanzhou University, Lanzhou 730000 (China); Chen, Xingguo, E-mail: chenxg@lzu.edu.cn [National Key Laboratory of Organic Chemistry, Lanzhou University, Lanzhou 730000 (China); Department of Chemistry, Lanzhou University, Lanzhou 730000 (China)

2011-09-15

Highlights: {center_dot} Molecular docking revealed PAEs to be located in the hydrophobic pocket of HSA. {center_dot} HSA-DMP had one class of binding sites while HSA-BBP and HSA-DEHP had two types. {center_dot} Hydrophobic and hydrogen interactions dominated in the association of HSA-PAEs. {center_dot} The lifetime of Trp residue of HSA decreased after the addition of PAEs. {center_dot} The presences of PAEs could alter the second structure of HSA. - Abstract: Phthalate esters (PAEs) are globally pervasive contaminants that are considered to be endocrine disruptor chemicals and toxic environmental priority pollutants. In this paper, the interactions between PAEs and human serum albumin (HSA) were examined by molecular modelling, steady state and time-resolved fluorescence, ultraviolet-visible spectroscopy (UV-vis) and circular dichroism spectroscopy (CD). The association constants between PAEs and HSA were determined using the Stern-Volmer and Scatchard equations. The binding of dimethyl phthalate (DMP) to HSA has a single class of binding site and its binding constants (K) are 4.08 x 10{sup 3}, 3.97 x 10{sup 3}, 3.45 x 10{sup 3}, and 3.20 x 10{sup 3} L mol{sup -1} at 289, 296, 303, and 310 K, respectively. The Stern-Volmer and Scatchard plots both had two regression curves for HSA-butylbenzyl phthalate (BBP) and HSA-di-2-ethylhexyl phthalate (DEHP), which indicated that these bindings were via two types of binding sites: the numbers of binding site for the first type were lower than for the second type. The binding constants of the first type binding site were higher than those of the second type binding site at corresponding temperatures, the results suggesting that the first type of binding site had high affinity and the second binding site involved other sites with lower binding affinity and selectivity. The thermodynamic parameters of the binding reactions ({Delta}G{sup o}, {Delta}H{sup o} and {Delta}S{sup o}) were measured, and they indicated the presences

The magnitude of linear dichroism of biological tissues as a result of cancer changes

Science.gov (United States)

Bojchuk, T. M.; Yermolenko, S. B.; Fedonyuk, L. Y.; Petryshen, O. I.; Guminetsky, S. G.; Prydij, O. G.

2011-09-01

The results of studies of linear dichroism values of different types of biological tissues (human prostate, esophageal epithelial human muscle tissue in rats) both healthy and infected tumor at different stages of development are shown here. The significant differences in magnitude of linear dichroism and its spectral dependence in the spectral range λ = 330 - 750 nm both among the objects of study, and between biotissues: healthy (or affected by benign tumors) and cancer patients are established. It is researched that in all cases in biological tissues (prostate gland, esophagus, human muscle tissue in rats) with cancer the linear dichroism arises, the value of which depends on the type of tissue and time of the tumor process. As for healthy tissues linear dichroism is absent, the results may have diagnostic value for detecting and assessing the degree of development of cancer.

Electron magnetic chiral dichroism in CrO2 thin films using monochromatic probe illumination in a transmission electron microscope

International Nuclear Information System (INIS)

Loukya, B.; Zhang, X.; Gupta, A.; Datta, R.

2012-01-01

Electron magnetic chiral dichroism (EMCD) has been studied in CrO 2 thin films (with (100) and (110) growth orientations on TiO 2 substrates) using a gun monochromator in an aberration corrected transmission electron microscope operating at 300 kV. Excellent signal-to-noise ratio is obtained at spatial resolution ∼10 nm using a monochromatic probe as compared to conventional parallel illumination, large area convergent beam electron diffraction and scanning transmission electron microscopy techniques of EMCD. Relatively rapid exposure using mono probe illumination enables collection of EMCD spectra in total of 8–9 min in energy filtered imaging mode for a given Cr L 2,3 energy scan (energy range ∼35 eV). We compared the EMCD signal obtained by extracting the Cr L 2,3 spectra under three beam diffraction geometry of two different reciprocal vectors (namely g=110 and 200) and found that the g=200 vector enables acquisition of excellent EMCD signal from relatively thicker specimen area due to the associated larger extinction distance. Orbital to spin moment ratio has been calculated using EMCD sum rules for 3d elements and dichroic spectral features associated with CrO 2 are compared and discussed with XMCD theoretical spectra. - Highlights: ► Electron magnetic circular dichroism (EMCD) of CrO 2 thin film with two different orientations. ► Improved EMCD signal with Gun monochromator illumination. ► Improved EMCD signal with higher g vector.

Magnetoelectric Jones birefringence and dichroism in a medium of free atoms

International Nuclear Information System (INIS)

Mironova, P V; Ovsiannikov, V D; Chernushkin, V V

2006-01-01

Theoretical treatment of the magnetoelectric Jones birefringence and dichroism is developed through the bilinearity in static electric and magnetic field dipole-forbidden corrections to the amplitude of Rayleigh scattering. In particular cases of orientation of the static fields relative to the polarization and wave vectors of monochromatic radiation, the amplitude determines corrections to the refractive index of atomic gas responsible for (i) the Jones birefringence and dichroism (ii) linear birefringence and dichroism and (iii) directional anisotropy for the monochromatic wave. The analytical equations and numerical data for the indicated corrections, calculated for alkaline-earth-like atoms, determine optimal conditions for observing the effects in vapours. For resonance on 1 D 2 state essential enhancement is discovered in the frequency dependence for the ratio of refractive index anisotropy of the Jones effect to the square-root product of corresponding anisotropies determining the Kerr and Cotton-Mouton effects

Spectrophotometer and ultrasound evaluation of late toxicity following breast-cancer radiotherapy.

Science.gov (United States)

Yoshida, E J; Chen, H; Torres, M A; Curran, W J; Liu, T

2011-10-01

Radiation-induced normal-tissue toxicities are common, complex, and distressing side effects that affect 90% of patients receiving breast-cancer radiotherapy and 40% of patients post radiotherapy. In this study, the authors investigated the use of spectrophotometry and ultrasound to quantitatively measure radiation-induced skin discoloration and subcutaneous-tissue fibrosis. The study's purpose is to determine whether skin discoloration correlates with the development of fibrosis in breast-cancer radiotherapy. Eighteen breast-cancer patients were enrolled in our initial study. All patients were previously treated with a standard course of radiation, and the median follow-up time was 22 months. The treated and untreated breasts were scanned with a spectrophotometer and an ultrasound. Two spectrophotometer parameters-melanin and erythema indices-were used to quantitatively assess skin discoloration. Two ultrasound parameters-skin thickness and Pearson coefficient of the hypodermis-were used to quantitatively assess severity of fibrosis. These measurements were correlated with clinical assessments (RTOG late morbidity scores). Significant measurement differences between the treated and contralateral breasts were observed among all patients: 27.3% mean increase in skin thickness (p spectrophotometer parameters do not correlate with ultrasound parameters. Spectrophotometry and quantitative ultrasound are objective tools that assess radiation-induced tissue injury. Spectrophotometer parameters did not correlate with those of quantitative ultrasound suggesting that skin discoloration cannot be used as a marker for subcutaneous fibrosis. These tools may prove useful for the reduction of radiation morbidities and improvement of patient quality of life.

Administrative Circulars

CERN Document Server

Département des Ressources humaines

2004-01-01

Administrative Circular N° 2 (Rev. 2) - May 2004 Guidelines and procedures concerning recruitment and probation period of staff members This circular has been revised. It cancels and replaces Administrative Circular N° 2 (Rev. 1) - March 2000. Administrative Circular N° 9 (Rev. 3) - May 2004 Staff members contracts This circular has been revised. It cancels and replaces Administrative Circular N° 9 (Rev. 2) - March 2000. Administrative Circular N° 26 (Rev. 4) - May 2004 Procedure governing the career evolution of staff members This circular has also been revised. It Administrative Circulars Administrative Circular N° 26 (Rev. 3) - December 2001 and brings up to date the French version (Rev. 4) published on the HR Department Web site in January 2004. Operational Circular N° 7 - May 2004 Work from home This circular has been drawn up. Operational Circular N° 8 - May 2004 Dealing with alcohol-related problems...

Fiber optic modification of a diode array spectrophotometer

International Nuclear Information System (INIS)

Van Hare, D.R.; Prather, W.S.

1986-01-01

Fiber optics were adapted to a Hewlett-Packard diode array spectrophotometer to permit the analysis of radioactive samples without risking contamination of the instrument. Instrument performance was not compromised by the fiber optics. The instrument is in routine use at the Savannah River Plant control laboratories

The Spectrophotometer II: A Module on the Spectral Properties of Light. Tech Physics Series.

Science.gov (United States)

Frank, Nathaniel; And Others

This module is designed to give the learner an understanding of the nature of light and how its properties are used in the design of spectrophotometers. Problems promote the use of spectrophotometers in qualitative analysis, the optical elements used in a monochromator, and the physical properties of the prism and the diffraction grating. Other…

Resolution and Determination of the Absolute Configuration of a Twisted Bis-Lactam Analogue of Troger's Base: A Comparative Spectroscopic and Computational Study

DEFF Research Database (Denmark)

Rúnarsson, Ögmundur Vidar; Benkhäuser, Christian; Christensen, Niels Johan

2015-01-01

) and electronic circular dichroism (ECD) spectra. The absolute configuration of (-)-2 was determined by comparing experimental and calculated electronic circular dichroism (ECD) spectra. The corresponding theoretical spectra were calculated using the lowest energy conformation of (R,R)-2 and (S,S)-2 at the B3LYP...

Shade determination using camouflaged visual shade guides and an electronic spectrophotometer.

Science.gov (United States)

Kvalheim, S F; Øilo, M

2014-03-01

The aim of the present study was to compare a camouflaged visual shade guide to a spectrophotometer designed for restorative dentistry. Two operators performed analyses of 66 subjects. One central upper incisor was measured four times by each operator; twice with a camouflaged visual shade guide and twice with a spectrophotometer Both methods had acceptable repeatability rates, but the electronic shade determination showed higher repeatability. In general, the electronically determined shades were darker than the visually determined shades. The use of a camouflaged visual shade guide seems to be an adequate method to reduce operator bias.

A multi-channel coronal spectrophotometer.

Science.gov (United States)

Landman, D. A.; Orrall, F. Q.; Zane, R.

1973-01-01

We describe a new multi-channel coronal spectrophotometer system, presently being installed at Mees Solar Observatory, Mount Haleakala, Maui. The apparatus is designed to record and interpret intensities from many sections of the visible and near-visible spectral regions simultaneously, with relatively high spatial and temporal resolution. The detector, a thermoelectrically cooled silicon vidicon camera tube, has its central target area divided into a rectangular array of about 100,000 pixels and is read out in a slow-scan (about 2 sec/frame) mode. Instrument functioning is entirely under PDP 11/45 computer control, and interfacing is via the CAMAC system.

Theoretical analysis of the influence of chelate-ring size and vicinal effects on electronic circular dichroism spectra of cobalt(III) EDDA-type complexes.

Science.gov (United States)

Wang, Ai; Wang, Yuekui; Jia, Jie; Feng, Lixia; Zhang, Chunxia; Liu, Linlin

2013-06-20

To assess the contributions of configurational and vicinal effects as well as chelate-ring size to rotational strengths, the geometries of a series of cobalt(III) complexes [Co(EDDA-type)(L)](±) with the tetradentate EDDA-type ligands, EDDA (ethylenediamine-N,N'-diacetate), DMEDDA (N,N'-dimethylethylenediamine-N,N'-diacetate), DEEDDA (N,N'-diethylethylenediamine-N,N'-diacetate), and a bidentate ancillary ligand L (L = ethylenediamine, oxalate, carbonate, (S)-alanine, and malonate) in aqueous solution have been optimized at the DFT/B3LYP/6-311++G(2d,p) level of theory. Based on the optimized geometries, the excitation energies and oscillator and rotational strengths have been calculated using the time-dependent density functional theory (TDDFT) method with the same functional and basis set. The calculated circular dichroism (CD) curves are in excellent agreement with the observed ones except for some small red or blue shifts in peak wavelengths. For the influence of chelate-ring size of the bidentate ligands on the CD intensities, a qualitative analysis together with the quantitative TDDFT calculation reveal that it depends on the symmetry of the cobalt-EDDA backbone. For the s-cis-isomers, the influence is negligible due to the perturbation is symmetric. For the uns-cis-isomers, the perturbation is unsymmetric. Since a small ring size means a large perturbation, this leads to the integral CD intensities decreasing with increasing the chelate ring size. The vicinal effects of asymmetric nitrogens incorporate both the substitutent effects and conformational relaxation effects, with the former being dominant. By analyzing the contributions of chiral arrays to rotational strengths, we found that the part of contributions dominated by the S-type chiral nitrogens could be considered as a good measure for the vicinal effects of chiral nitrogens. In addition, we found that the twist form (δ/λ) of the backbone ethylenediamine ring (E-ring) of the coordinated EDDA

Versatile IEEE-488 data acquisition and control routines for a diode array spectrophotometer

OpenAIRE

Shiundu, Paul M.; Wade, Adrian P.

1991-01-01

The UV-visible diode array spectrophotometer is a work-horse instrument for many laboratories. This article provides simple data acquisition and control routines in Microsoft QuickBasic for a HP-8452A diode array spectrophotometer interfaced to an IBM PC/XT/AT, or compatible, microcomputer. These allow capture of full spectra and measure absorbance at one or several wavelengths at preset time intervals. The variance in absorbance at each wavelength is available as an option.

Development of an ultra-compact mid-infrared attenuated total reflectance spectrophotometer

Science.gov (United States)

Kim, Dong Soo; Lee, Tae-Ro; Yoon, Gilwon

2014-07-01

Mid-infrared spectroscopy has been an important tool widely used for qualitative analysis in various fields. However, portable or personal use is size and cost prohibitive for either Fourier transform infrared or attenuated total reflectance (ATR) spectrophotometers. In this study, we developed an ultra-compact ATR spectrophotometer whose frequency band was 5.5-11.0 μm. We used miniature components, such as a light source fabricated by semiconductor technology, a linear variable filter, and a pyro-electric array detector. There were no moving parts. Optimal design based on two light sources, a zippered configuration of the array detector and ATR optics could produce absorption spectra that might be used for qualitative analysis. A microprocessor synchronized the pulsed light sources and detector, and all the signals were processed digitally. The size was 13.5×8.5×3.5 cm3 and the weight was 300 grams. Due to its low cost, our spectrophotometer can replace many online monitoring devices. Another application could be for a u-healthcare system installed in the bathroom or attached to a smartphone for monitoring substances in body fluids.

Purification and Characterization of Tryptophan Hydroxylase

DEFF Research Database (Denmark)

Haahr, Lærke Tvedebrink

be concluded that Glu363, which is an iron ligand, is essential for activity, while Tyr358 affects the activity, but is not absolutely required. Circular dichroism and magnetic circular dichroism results on chTPH2 clearly demonstrated that the active site iron changes conformation from 6 to 5 coordinated only...

Magnetic dichroism in UV photoemission at off-normal emission: Study of the valence bands

International Nuclear Information System (INIS)

Venus, D.; Kuch, W.; Lin, M.; Schneider, C.M.; Ebert, H.; Kirschner, J.

1997-01-01

Magnetic dichroism of angle-resolved UV photoemission from fcc Co/Cu(001) thin films has been measured using linearly p-polarized light, and a coplanar geometry where the light and photoelectron wave vectors are antiparallel, and both are perpendicular to the in-plane sample magnetization. This geometry emphasizes information about state dispersion due to the crystalline symmetry. An orderly dispersion of the features in the magnetic dichroism over a wide range of off-normal angles of electron emission is related in detail to the bulk band structure of fcc Co. The measurements confirm the practical utility of magnetic dichroism experiments as a relatively simple complement to spin-resolved photoemission. copyright 1997 The American Physical Society

Stereo photograph of atomic arrangement by circularly-polarized-light two-dimensional photoelectron spectroscopy

International Nuclear Information System (INIS)

Daimon, Hiroshi

2003-01-01

A stereo photograph of atomic arrangement was obtained for the first time. The stereo photograph was displayed directly on the screen of display-type spherical-mirror analyzer without any computer-aided conversion process. This stereo photography was realized taking advantage of the phenomenon of circular dichroism in photoelectron angular distribution due to the reversal of orbital angular momentum of photoelectrons. The azimuthal shifts of forward focusing peaks in a photoelectron angular distribution pattern taken with left and right helicity light in a special arrangement are the same as the parallaxes in a stereo view of atoms. Hence a stereoscopic recognition of three-dimensional atomic arrangement is possible, when the left eye and the right eye respectively view the two images obtained by left and right helicity light simultaneously. (author)

Utilization of Android-base Smartphone to Support Handmade Spectrophotometer : A Preliminary Study

Science.gov (United States)

Ujiningtyas, R.; Apriliani, E.; Yohana, I.; Afrillianti, L.; Hikmah, N.; Kurniawan, C.

2018-04-01

Visible spectrophotometer is a powerful instrument in chemistry. We can identify the chemical species base on their specific color and then we can also determine the amount of the species using the spectrophotometer. However, the availability of visible spectrophotometer still limited, particularly for education. This affect the skill of student to have experience on handling the instrumentation. On the other hand, the communication technology creates an opportunity for student to explore their smart feature, mainly the camera. The objective of this research is to make an application that utilize the camera feature as a detector for handmade visible spectrophotometer. The software have been made based on android program, and we name it as Spectrophone®. The spectrophotometer consists of an acrylic body, sample compartment, and light sources (USB-LED lamp powered by 6600 mAh battery). Before reach the sample, the light source was filtered using colored-mica plastic. The spectrophone® apps utilize the camera to detect the color based on its RGB composition. A different colored solution will show a different RGB composition based on the concentration and specific absorbance wavelength. We then can choose one type of color composition, R or G or B only to be converted as an absorbance using -Log (Cs/Co), where Cs and Co are color composition of sample and blank, respectively. The calibration curve of metilen blue measured. In a red (R) composition, the regression is not linear (R2=0.78) compare to the result of UV-Vis spectrophotomer model Spectroquant Pharo 300 (R2=0.8053). This measurement result shows that The Spectrophone® still need to be evaluated and corrected. One problem than can we identify that the diameter of pick point of RGB composition is too wide and this will affect the reading color composition. Next, we will fix the problem and in advance we will apply this Spectrophone® in a wide scale.

Circularly Polarized Luminescence from Inorganic Materials: Encapsulating Guest Lanthanide Oxides in Chiral Silica Hosts.

Science.gov (United States)

Sugimoto, Masumi; Liu, Xin-Ling; Tsunega, Seiji; Nakajima, Erika; Abe, Shunsuke; Nakashima, Takuya; Kawai, Tsuyoshi; Jin, Ren-Hua

2018-05-02

Recently, circularly polarized luminescence (CPL)-active systems have become a very hot and interesting subject in chirality- and optics-related areas. The CPL-active systems are usually available by two approaches: covalently combining a luminescent centre to chiral motif or associating the guest of luminescent probe to a chiral host. However, all the chiral components in CPL materials were organic, although the luminescent components were alternatively organics or inorganics. Herein, the first totally inorganic CPL-active system by "luminescent guest-chiral host" strategy is proposed. Luminescent sub-10 nm lanthanide oxides (Eu 2 O 3 or Tb 2 O 3 ) nanoparticles (guests) were encapsulated into chiral non-helical SiO 2 nanofibres (host) through calcination of chiral SiO 2 hybrid nanofibres, trapping Eu 3+ (or Tb 3+ ). These lanthanide oxides display circular dichroism (CD) optical activity in the ultraviolet wavelength and CPL signals around at 615 nm for Eu 3+ and 545 nm for Tb 3+ . This work has implications for inorganic-based CPL-active systems by incorporation of various luminescent guests within chiral inorganic hosts. © 2018 Wiley-VCH Verlag GmbH & Co. KGaA, Weinheim.

Versatile IEEE-488 data acquisition and control routines for a diode array spectrophotometer

Science.gov (United States)

Shiundu, Paul M.

1991-01-01

The UV-visible diode array spectrophotometer is a work-horse instrument for many laboratories. This article provides simple data acquisition and control routines in Microsoft QuickBasic for a HP-8452A diode array spectrophotometer interfaced to an IBM PC/XT/AT, or compatible, microcomputer. These allow capture of full spectra and measure absorbance at one or several wavelengths at preset time intervals. The variance in absorbance at each wavelength is available as an option. PMID:18924888

Dobson spectrophotometer ozone measurements during international ozone rocketsonde intercomparison

Science.gov (United States)

Parsons, C. L.

1980-01-01

Measurements of the total ozone content of the atmosphere, made with seven ground based instruments at a site near Wallops Island, Virginia, are discussed in terms for serving as control values with which the rocketborne sensor data products can be compared. These products are profiles of O3 concentration with altitude. By integrating over the range of altitudes from the surface to the rocket apogee and by appropriately estimating the residual ozone amount from apogee to the top of the atmosphere, a total ozone amount can be computed from the profiles that can be directly compared with the ground based instrumentation results. Dobson spectrophotometers were used for two of the ground-based instruments. Preliminary data collected during the IORI from Dobson spectrophotometers 72 and 38 are presented. The agreement between the two and the variability of total ozone overburden through the experiment period are discussed.

[Comparison of color reappearance between metal-ceram restoration and foundry-ceram restoration using crystaleye spectrophotometer].

Science.gov (United States)

Shi, Tao; Zhang, Ning; Kong, Fan-wen; Zhan, De-song

2010-10-01

To study the color reappearance effect of metal-ceram restoration and foundry-ceram restoration using Crystaleye spectrophotometer. 58 metal-ceram restorations and 58 foundry-ceram restorations according to the result of the Crystaleye spectrophotometer were made respectively. The deltaE between restorations and natural teeth as referenced were analyzed. And satisfaction of dentists and patients were evaluated. The deltaE between metal-ceram restorations and natural teeth was 7.13 +/- 0.74. The deltaE between foundry-ceram restorations and teeth was 1.47 +/- 0.84. There were statistical differences between the deltaE (P spectrophotometer can provide accurate reference for foundry-ceram restoration, but for metal-ceram restoration it is not accurate.

Circular dichroism and fluorescence spectroscopy of cysteinyl-tRNA synthetase from Halobacterium salinarum ssp. NRC-1 demonstrates that group I cations are particularly effective in providing structure and stability to this halophilic protein.

Directory of Open Access Journals (Sweden)

Christopher J Reed

Full Text Available Proteins from extremophiles have the ability to fold and remain stable in their extreme environment. Here, we investigate the presence of this effect in the cysteinyl-tRNA synthetase from Halobacterium salinarum ssp. NRC-1 (NRC-1, which was used as a model halophilic protein. The effects of salt on the structure and stability of NRC-1 and of E. coli CysRS were investigated through far-UV circular dichroism (CD spectroscopy, fluorescence spectroscopy, and thermal denaturation melts. The CD of NRC-1 CysRS was examined in different group I and group II chloride salts to examine the effects of the metal ions. Potassium was observed to have the strongest effect on NRC-1 CysRS structure, with the other group I salts having reduced strength. The group II salts had little effect on the protein. This suggests that the halophilic adaptations in this protein are mediated by potassium. CD and fluorescence spectra showed structural changes taking place in NRC-1 CysRS over the concentration range of 0-3 M KCl, while the structure of E. coli CysRS was relatively unaffected. Salt was also shown to increase the thermal stability of NRC-1 CysRS since the melt temperature of the CysRS from NRC-1 was increased in the presence of high salt, whereas the E. coli enzyme showed a decrease. By characterizing these interactions, this study not only explains the stability of halophilic proteins in extremes of salt, but also helps us to understand why and how group I salts stabilize proteins in general.

Aberration Correction in the Brewer Spectrophotometer

International Nuclear Information System (INIS)

Johnston, J.E.; Kerr, J.B.; McElroy, C.T.; Wardle, D.I.

2000-01-01

The optical design of the Brewer Spectrophotometer has been optimised for measurements in the 300-320 nm wavelength range. An aberration resolution limit that is much less than the 0.6 nm FWHM (full width at half maximum) is achieved by using an Ebert-Fastie spectrometer design, modified by the inclusion tilted lens that optimises performance at 310 nm. The small contribution of the remaining aberration to the measured instrument function is critical to radiometric measurement quality. Ramifications of this design to the development of instrumentation with enhanced scanning abilities are discussed. (author)

Far-infrared spectrophotometer for astronomical observations

Science.gov (United States)

Moseley, H.; Silverberg, R. F.

1981-01-01

A liquid-helium-cooled far infrared spectrophotometer was built and used to make low resolution observations of the continua of several kinds of astronomical objects using the Kuiper Airborne Observatory. This instrument fills a gap in both sensitivity to continuum sources and spectral resolution between the broadband photometers with lambda/Delta lambda approximately 1 and spectrometers with lambda/Delta lambda greater than 50. While designed primarily to study planetary nebulae, the instrument permits study of the shape of the continua of many weak sources which cannot easily be observed with high resolution systems.

Design of planar chiral metamaterials for near-infrared regime

Science.gov (United States)

Kaya, Sabri; Turkmen, Mustafa; Topaktas, Omer

2017-01-01

Planar chiral metamaterials (PCMs) comprising double-layer dielectric-metal-dielectric resonant structures in the shape of a windmill are presented for near-infrared regime. The circular dichroism is retrieved from transmission spectra. Effects of used materials on circular dichroism characteristics of PCM arrays are investigated for the first time. The dependence of spectral characteristics on the geometrical parameters of the PCMs is analyzed by the finite-difference time-domain method. The observations indicated that the circular dichroism characteristics of the proposed PCM arrays are strongly dependent on the type of metal and dielectric materials. Due to the enhanced chiroptical near-field response and tunable spectral behavior, proposed PCM arrays may have potential for biosensing applications of chiral biomolecules.

Spectrophotometer-Integrating-Sphere System for Computing Solar Absorptance

Science.gov (United States)

Witte, William G., Jr.; Slemp, Wayne S.; Perry, John E., Jr.

1991-01-01

A commercially available ultraviolet, visible, near-infrared spectrophotometer was modified to utilize an 8-inch-diameter modified Edwards-type integrated sphere. Software was written so that the reflectance spectra could be used to obtain solar absorptance values of 1-inch-diameter specimens. A descriptions of the system, spectral reflectance, and software for calculation of solar absorptance from reflectance data are presented.

Circular Coinduction

Science.gov (United States)

Rosu, Grigore; Goguen, Joseph; Norvig, Peter (Technical Monitor)

2001-01-01

Circular coinduction is a technique for behavioral reasoning that extends cobasis coinduction to specifications with circularities. Because behavioral satisfaction is not recursively enumerable, no algorithm can work for every behavioral statement. However. algorithms using circular coinduction can prove every practical behavioral result that we know. This paper proves the correctness of circular coinduction and some consequences.

Objective evaluation of whiteness of cooked rice and rice cakes using a portable spectrophotometer.

Science.gov (United States)

Goto, Hajime; Asanome, Noriyuki; Suzuki, Keitaro; Sano, Tomoyoshi; Saito, Hiroshi; Abe, Yohei; Chuba, Masaru; Nishio, Takeshi

2014-03-01

The whiteness of cooked rice and rice cakes was evaluated using a portable spectrophotometer with a whiteness index (WI). Also, by using boiled rice for measurement of Mido values by Mido Meter, it was possible to infer the whiteness of cooked rice without rice cooking. In the analysis of varietal differences of cooked rice, 'Tsuyahime', 'Koshihikari' and 'Koshinokaori' showed high whiteness, while 'Satonoyuki' had inferior whiteness. The whiteness of rice cakes made from 'Koyukimochi' and 'Dewanomochi' was higher than the whiteness of those made from 'Himenomochi' and 'Koganemochi'. While there was a significant correlation (r = 0.84) between WI values and whiteness scores of cooked rice by the sensory test, no correlation was detected between the whiteness scores and Mido values, indicating that the values obtained by a spectrophotometer differ from those obtained by a Mido Meter. Thus, a spectrophotometer may be a novel device for measurement of rice eating quality.

Coordination modes of tyrosinate-ligated catalase-type heme enzymes: magnetic circular dichroism studies of Plexaura homomalla allene oxide synthase, Mycobacterium avium ssp. paratuberculosis protein-2744c, and bovine liver catalase in their ferric and ferrous states.

Science.gov (United States)

Bandara, D M Indika; Sono, Masanori; Bruce, Grant S; Brash, Alan R; Dawson, John H

2011-12-01

Bovine liver catalase (BLC), catalase-related allene oxide synthase (cAOS) from Plexaura homomalla, and a recently isolated protein from the cattle pathogen Mycobacterium avium ssp. paratuberculosis (MAP-2744c (MAP)) are all tyrosinate-ligated heme enzymes whose crystal structures have been reported. cAOS and MAP have low (enzymes in their ferric and ferrous states using magnetic circular dichroism and UV-visible absorption spectroscopy. The MAP protein shows remarkable spectral similarities to cAOS and BLC in its native Fe(III) state, but clear differences from ferric proximal heme ligand His93Tyr Mb (myoglobin) mutant, which may be attributed to the presence of an Arg(+)-N(ω)-H···¯O-Tyr (proximal heme axial ligand) hydrogen bond in the first three heme proteins. Furthermore, the spectra of Fe(III)-CN¯, Fe(III)-NO, Fe(II)-NO (except for five-coordinate MAP), Fe(II)-CO, and Fe(II)-O(2) states of cAOS and MAP, but not H93Y Mb, are also similar to the corresponding six-coordinate complexes of BLC, suggesting that a tyrosinate (Tyr-O¯) is the heme axial ligand trans to the bound ligands in these complexes. The Arg(+)-N(ω)-H to ¯O-Tyr hydrogen bond would be expected to modulate the donor properties of the proximal tyrosinate oxyanion and, combined with the subtle differences in the catalytic site structures, affect the activities of cAOS, MAP and BLC. Copyright © 2011 Elsevier Inc. All rights reserved.

A comparison between a tristimulus colorimeter (Minolta ChromaMeter CR-200) and two spectrophotometers (Minolta Spectrophotometer CM-508i and CM-2002). Quantification of UV-B induced erythema in a hairless guinea pig model.

Science.gov (United States)

Fullerton, A; Keiding, J

1997-11-01

A comparison was made between a tristimulus colorimeter (Minolta ChromaMeter CR 200) and two spectrophotometers (Minolta CM-508i and CM-2002). The object was to compare skin colour data in the CIE 1976 L*a*d*colour space system obtained with the different instruments after UV-B exposure. Guinea pigs were exposed on their dorsal trunk with UV-B light for different time periods. Skin colour in the L*a*b* system was measured 6 and 24 h after exposure. Reproducible and objective measurements expressed in the CIE system were obtained with all three instruments. A strong correlation was found between the Minolta Chromameter CR200 and each of the two spectrophotometers. However, absolute values found with the Minolta ChromaMeter CR 200, especially for b*, differed from values obtained with the two spectrophotometers. The instruments were, despite minor inter-instrumental variation, suited for objective evaluation of erythema. The spectrophotometers were somewhat cumbersome to use due to their heavy weight and difficulties in positioning within the test sites; the Minolta CromaMeter CR200 (or later versions) is thus preferable for simple routine measurements. Use of the spectophotometers appears only indicated where specific information about skin pigments or photoactive substances relative to wavelength is needed.

Palmtop spectrophotometer for DNA and protein measurement in micro-nanoliter assays

International Nuclear Information System (INIS)

Qiu Tian; Huang Guoliang; Yang Xiaoyong; Ma Li; Yang Xu

2011-01-01

Spectrophotometer, an important tool in life science, medicine, and analytical fields, usually uses an optical path of 10 mm or more for absorbance measurement of UV light. This corresponds to a sample consumption of ≥ 50 μL in volume and a narrow measuring range of 0.5-50 ng/μL for nucleic acid samples and 0.05-2 mg/mL for protein samples. Higher concentrations must be diluted for measurement. In this paper, we developed an advanced palmtop spectrophotometer for the measurement of both DNA and protein concentrations in micro-nanoliter assays. We constructed a fiber transmission and a fiber reflection absorbance detection scheme illuminated by either UV-LED or deuterium lamp. The sensitivity of 0.5 ng/μL and a wide measuring range of 0.5-2000 ng/μL in concentrations were obtained for DNA, and the sensitivity of 0.05 mg/mL and a wide measuring range of 0.05-100 mg/mL were also obtained for protein. However, sample consumption is only 1 μL in volume for fiber transmission detection scheme and 500 nL for fiber reflection detection scheme. The linear correlation coefficient of measured concentrations to theoretical concentrations is greater than 0.99. With the profit of this work, a miniaturized spectrophotometer with better sensitivity and wider measuring range can be produced for analytical applications.

Optically Active CdSe-Dot/CdS-Rod Nanocrystals with Induced Chirality and Circularly Polarized Luminescence.

Science.gov (United States)

Cheng, Jiaji; Hao, Junjie; Liu, Haochen; Li, Jiagen; Li, Junzi; Zhu, Xi; Lin, Xiaodong; Wang, Kai; He, Tingchao

2018-05-30

Ligand-induced chirality in semiconductor nanocrystals (NCs) has attracted attention because of the tunable optical properties of the NCs. Induced circular dichroism (CD) has been observed in CdX (X = S, Se, Te) NCs and their hybrids, but circularly polarized luminescence (CPL) in these fluorescent nanomaterials has been seldom reported. Herein, we describe the successful preparation of l- and d-cysteine-capped CdSe-dot/CdS-rods (DRs) with tunable CD and CPL behaviors and a maximum anisotropic factor ( g lum ) of 4.66 × 10 -4 . The observed CD and CPL activities are sensitive to the relative absorption ratio of the CdS shell to the CdSe core, suggesting that the anisotropic g-factors in both CD and CPL increase to some extent for a smaller shell-to-core absorption ratio. In addition, the molar ratio of chiral cysteine to the DRs is investigated. Instead of enhancing the chiral interactions between the chiral molecules and DRs, an excess of cysteine molecules in aqueous solution inhibits both the CD and CPL activities. Such chiral and emissive NCs provide an ideal platform for the rational design of semiconductor nanomaterials with chiroptical properties.

Isosbestic points in the quality control oF spectrophotometers

International Nuclear Information System (INIS)

Oliveira, E.M. de.

1987-01-01

The methodology and results of quality control of spectrophotometers are reported and the calibrating of the monochromator by isosbestic points is presented. Four colorimetric indicators are used. The absorption curves (in acid and alkaline media) and mathematic determination of the common junction point are used for indicated the isosbetic points. (M.A.C.) [pt

Circular Solutions

NARCIS (Netherlands)

Annevelink, E.; Bos, H.L.; Meesters, K.P.H.; Oever, van den M.J.A.; Haas, de W.; Kuikman, P.J.; Rietra, R.P.J.J.; Sikirica, N.

2016-01-01

The fifth part of this report on Circular Solutions is about the circular principle From Waste to Resource. The purpose of this study is to select promising options for the implementation of this circular principle and to elaborate these options further.

Last improvements of the DTC 1000 spectrophotometer

International Nuclear Information System (INIS)

Blanc, F.

1988-01-01

The DTC 1000 spectrophotometer, based on optical fibers and photodiode array was developed for Pu(IV) measurement in fuel reprocessing. The apparatus takes advantage of experience acquired in optical fibers instrumentation and of the study of gamma radiation effects on fibers. This paper give the complete evolution of these last months (memory, hardware, software, background noise). But the principle of the apparatus and examples of results obtained on americium and plutonium on a previous version of the apparatus are recalled. 17 figs., 6 refs [fr

Using a digital multimeter to capture spectral information generated by a spectrophotometer broadcast / atomic absorption

International Nuclear Information System (INIS)

Villalobos Chaves, Alberto E.

2006-01-01

Spectral analysis capability of the information generated by a spectrophotometer broadcast / shimadzu AA 640-13 atomic absorption has increased, through the capture of data, using a digital multimeter as the interface between the spectrophotometer and a computer. To facilitate the identification of analytes was created Chromulan format files for the 99 chemical elements reported in the literature, and covering the region between 200 nm and 900 nm, the subject of this study. (author) [es

Operational circular No. 1 (Rev. 1) – Operational circulars

CERN Multimedia

HR Department

2011-01-01

Operational Circular No. 1 (Rev. 1) is applicable to members of the personnel and other persons concerned. Operational Circular No. 1 (Rev. 1) entitled "Operational circulars", approved following discussion at the Standing Concertation Committee meeting on 4 May 2011, is available on the intranet site of the Human Resources Department: https://hr-docs.web.cern.ch/hr-docs/opcirc/opcirc.asp It cancels and replaces Operational Circular No. 1 entitled "Operational Circulars” of December 1996. This new version clarifies, in particular, that operational circulars do not necessarily arise from the Staff Rules and Regulations, and the functional titles have been updated to bring them into line with the current CERN organigram. Department Head Office  

A low cost short wave near infrared spectrophotometer: application for determination of quality parameters of diesel fuel.

Science.gov (United States)

Gonzaga, Fabiano Barbieri; Pasquini, Celio

2010-06-18

A low cost absorption spectrophotometer for the short wave near infrared spectral region (850-1050 nm) is described. The spectrophotometer is basically composed of a conventional dichroic lamp, a long-pass filter, a sample cell and a Czerny-Turner type polychromator coupled to a 1024 pixel non-cooled photodiode array. A preliminary evaluation of the spectrophotometer showed good repeatability of the first derivative of the spectra at a constant room temperature and the possibility of assigning some spectral regions to different C-H stretching third overtones. Finally, the spectrophotometer was successfully applied for the analysis of diesel samples and the determination of some of their quality parameters using partial least squares calibration models. The values found for the root mean square error of prediction using external validation were 0.5 for the cetane index and from 2.5 to 5.0 degrees C for the temperatures achieved during distillation when obtaining 10, 50, 85, and 90% (v/v) of the distilled sample, respectively. 2010 Elsevier B.V. All rights reserved.

An extinction scale-expansion unit for the Beckman DK2 spectrophotometer

Science.gov (United States)

Dixon, M.

1967-01-01

The paper describes a simple but accurate unit for the Beckman DK2 recording spectrophotometer, whereby any 0·1 section of the extinction (`absorbance') scale may be expanded tenfold, while preserving complete linearity in extinction. PMID:6048800

Magnetoplasmonic Nanomaterials: A Route to Predictive Photocatalytic, Light-Harvesting and Ferrofluidic Properties

Science.gov (United States)

2013-10-01

circular dichroism ( MCD )] techniques. Because MCD is inherently sensitive to oxidation and spin state, we will be able to use this technique in the future...have developed femtosecond time-resolved magnetic circular dichroism ( MCD ) capabilities. MCD data are highly sensitive to the electronic structure of...molecules and nanoclusters. In light of this, we currently employ time-resolved MCD to investigate the interplay between nanoscale structure and

Investigation of rare earth complexes with pyridoxalydenamino acids by optical methods. Structure of complexes on basis of hydrophobic amino acids

International Nuclear Information System (INIS)

Zolin, V.F.; Koreneva, L.G.; Serbinova, T.A.; Tsaryuk, V.I.

1975-01-01

The structure of pyridoxalidene amino acid complexes was studied by circular dichroism, magnetic circular dichroism and luminescence spectroscopy. It was shown that these are two-ligand complexes, whereby in the case of those based on valine, leucine and isoleucine the chromophores are almost perpendicular to one another. In the case of complexes based on glycine and alanine the co-ordination sphere is strongly deformed. (author)

Determination of the Performance Parameters of a Spectrophotometer: An Advanced Experiment.

Science.gov (United States)

Cope, Virgil W.

1978-01-01

Describes an advanced analytical chemistry laboratory experiment developed for the determination of the performance parameters of a spectrophotometer. Among the parameters are the baseline linearity with wavelength, wavelength accuracy and respectability, stray light, noise level and pen response time. (HM)

Portable visible and near-infrared spectrophotometer for triglyceride measurements.

Science.gov (United States)

Kobayashi, Takanori; Kato, Yukiko Hakariya; Tsukamoto, Megumi; Ikuta, Kazuyoshi; Sakudo, Akikazu

2009-01-01

An affordable and portable machine is required for the practical use of visible and near-infrared (Vis-NIR) spectroscopy. A portable fruit tester comprising a Vis-NIR spectrophotometer was modified for use in the transmittance mode and employed to quantify triglyceride levels in serum in combination with a chemometric analysis. Transmittance spectra collected in the 600- to 1100-nm region were subjected to a partial least-squares regression analysis and leave-out cross-validation to develop a chemometrics model for predicting triglyceride concentrations in serum. The model yielded a coefficient of determination in cross-validation (R2VAL) of 0.7831 with a standard error of cross-validation (SECV) of 43.68 mg/dl. The detection limit of the model was 148.79 mg/dl. Furthermore, masked samples predicted by the model yielded a coefficient of determination in prediction (R2PRED) of 0.6856 with a standard error of prediction (SEP) and detection limit of 61.54 and 159.38 mg/dl, respectively. The portable Vis-NIR spectrophotometer may prove convenient for the measurement of triglyceride concentrations in serum, although before practical use there remain obstacles, which are discussed.

Application of microplate spectrophotometer in determination of apparent amylose content and mutant selection in rice

International Nuclear Information System (INIS)

Zhu Xiaoyang; Shen Shengquan; Chen Wenyue; Shu Qingyao

2004-01-01

The application of automatic microplate spectrophotometer (SpectraMax 190, Sunnyvale, USA) was investigated for measurement of apparent amylose content (AAC) of rice grains. By using five rice varieties (IR24, Iri371, Z413, KMD1 and Xiushui 11), a microplate spectrophotometer-facilitated AAC measurement system was established with similar accuracy to that of standard protocol (NY147-88). In this system, sample was treated as NY147-88, but directly stained in a microplate and the OD values of each sample were determined by a microplate spectrophotometer. A regression equation was established by using the AAC and OD value of standard samples, and the AAC of test samples were estimated by using the equation. The system is simple, accurate and high-throughput. By using this system, about 1500 progenies of M 3 seeds (harvested from individual M 2 plants) were screened for putative AAC mutants, from which one mutant line ZXY16 was developed with a middle AAC of about 16%

Administrative circular

CERN Multimedia

2003-01-01

• N° 21 - August 2003 Special leave This circular has been amended. Copies of this circular are available in the Divisional Secretariats. In addition, administrative and operational circulars, as well as the lists of those in force, are available for consultation on the Web at: http://cern.ch/hr-div/internal/admin_services/admincirc/listadmincirc.asp Human Resources Division Tel. 74128

Two-color above-threshold ionization of atoms and ions in XUV Bessel beams and intense laser light

Science.gov (United States)

Seipt, D.; Müller, R. A.; Surzhykov, A.; Fritzsche, S.

2016-11-01

The two-color above-threshold ionization (ATI) of atoms and ions is investigated for a vortex Bessel beam in the presence of a strong near-infrared (NIR) light field. While the photoionization is caused by the photons from the weak but extreme ultraviolet (XUV) vortex Bessel beam, the energy and angular distribution of the photoelectrons and their sideband structure are affected by the plane-wave NIR field. We here explore the energy spectra and angular emission of the photoelectrons in such two-color fields as a function of the size and location of the target atoms with regard to the beam axis. In addition, analog to the circular dichroism in typical two-color ATI experiments with circularly polarized light, we define and discuss seven different dichroism signals for such vortex Bessel beams that arise from the various combinations of the orbital and spin angular momenta of the two light fields. For localized targets, it is found that these dichroism signals strongly depend on the size and position of the atoms relative to the beam. For macroscopically extended targets, in contrast, three of these dichroism signals tend to zero, while the other four just coincide with the standard circular dichroism, similar as for Bessel beams with a small opening angle. Detailed computations of the dichroism are performed and discussed for the 4 s valence-shell photoionization of Ca+ ions.

Comparison of accuracies of an intraoral spectrophotometer and conventional visual method for shade matching using two shade guide systems.

Science.gov (United States)

Parameswaran, Vidhya; Anilkumar, S; Lylajam, S; Rajesh, C; Narayan, Vivek

2016-01-01

This in vitro study compared the shade matching abilities of an intraoral spectrophotometer and the conventional visual method using two shade guides. The results of previous investigations between color perceived by human observers and color assessed by instruments have been inconclusive. The objectives were to determine accuracies and interrater agreement of both methods and effectiveness of two shade guides with either method. In the visual method, 10 examiners with normal color vision matched target control shade tabs taken from the two shade guides (VITAPAN Classical™ and VITAPAN 3D Master™) with other full sets of the respective shade guides. Each tab was matched 3 times to determine repeatability of visual examiners. The spectrophotometric shade matching was performed by two independent examiners using an intraoral spectrophotometer (VITA Easyshade™) with five repetitions for each tab. Results revealed that visual method had greater accuracy than the spectrophotometer. The spectrophotometer; however, exhibited significantly better interrater agreement as compared to the visual method. While VITAPAN Classical shade guide was more accurate with the spectrophotometer, VITAPAN 3D Master shade guide proved better with visual method. This in vitro study clearly delineates the advantages and limitations of both methods. There were significant differences between the methods with the visual method producing more accurate results than the spectrophotometric method. The spectrophotometer showed far better interrater agreement scores irrespective of the shade guide used. Even though visual shade matching is subjective, it is not inferior and should not be underrated. Judicious combination of both techniques is imperative to attain a successful and esthetic outcome.

Administrative Circulars Rev.

CERN Multimedia

2003-01-01

Administrative Circular N° 19 (Rev. 3) - April 2003 Subsistence indemnity - Other expenses necessarily incurred in the course of duty travelAdministrative Circular N° 25 (Rev. 2) - April 2003 Shift work - Special provisions for the Fire and Rescue Service - These circulars have been revised. Human Resources Division Tel. 74128Copies of these circulars are available in the Divisional Secretariats. In addition, administrative and operational circulars, as well as the lists of those in force, are available for consultation on the Web at: http://humanresources.web.cern.ch/humanresources/internal/admin_services/admincirc/listadmincirc.asp

Effects of dynamic diffraction conditions on magnetic parameter determination in a double perovskite Sr_2FeMoO_6 using electron energy-loss magnetic chiral dichroism

International Nuclear Information System (INIS)

Wang, Z.C.; Zhong, X.Y.; Jin, L.; Chen, X.F.; Moritomo, Y.; Mayer, J.

2017-01-01

Electron energy-loss magnetic chiral dichroism (EMCD) spectroscopy, which is similar to the well-established X-ray magnetic circular dichroism spectroscopy (XMCD), can determine the quantitative magnetic parameters of materials with high spatial resolution. One of the major obstacles in quantitative analysis using the EMCD technique is the relatively poor signal-to-noise ratio (SNR), compared to XMCD. Here, in the example of a double perovskite Sr_2FeMoO_6, we predicted the optimal dynamical diffraction conditions such as sample thickness, crystallographic orientation and detection aperture position by theoretical simulations. By using the optimized conditions, we showed that the SNR of experimental EMCD spectra can be significantly improved and the error of quantitative magnetic parameter determined by EMCD technique can be remarkably lowered. Our results demonstrate that, with enhanced SNR, the EMCD technique can be a unique tool to understand the structure-property relationship of magnetic materials particularly in the high-density magnetic recording and spintronic devices by quantitatively determining magnetic structure and properties at the nanometer scale. - Highlights: • We demonstrate how to choose the optimal experimental conditions by using dynamical diffraction calculations in Sr_2FeMoO_6. • With optimized diffraction conditions, the signal-to-noise ratio of experimental EMCD spectra has been significantly improved. • We have determined orbital to spin magnetic moment ratio of Sr_2FeMoO_6 quantitatively. • We have discussed the effects of dynamical diffraction conditions on the error bar of quantitative magnetic parameters.

Operational Circulars

CERN Multimedia

2003-01-01

Operational Circular N° 4 - April 2003 Conditions for use by members of the CERN personnel of vehicles belonging to or rented by CERN - This circular has been drawn up. Operational Circular N° 5 - October 2000 Use of CERN computing facilities - Further details on the personal use of CERN computing facilities Operational Circular N° 5 and its Subsidiary Rules http://cern.ch/ComputingRules defines the rules for the use of CERN computing facilities. One of the basic principles governing such use is that it must come within the professional duties of the user concerned, as defined by the user's divisional hierarchy. However, personal use of the computing facilities is tolerated or allowed provided : a) It is in compliance with Operational Circular N° 5 and not detrimental to official duties, including those of other users; b) the frequency and duration is limited and there is a negligible use of CERN resources; c) it does not constitute a political, commercial and/or profit-making activity; d) it is not...

Information Circulars

International Nuclear Information System (INIS)

1969-01-01

Information circulars are published from time to time under the symbol INFCIRC/. . . . for the purpose of bringing matters of general interest to the attention of all Members of the Agency. A list of the circulars which were of current interest on 15 January 1969 is given below, followed by an index to their subject matter. Other circulars can be traced by reference to earlier issues of the present document.

Information Circulars

Energy Technology Data Exchange (ETDEWEB)

NONE

1969-01-24

Information circulars are published from time to time under the symbol INFCIRC/. . . . for the purpose of bringing matters of general interest to the attention of all Members of the Agency. A list of the circulars which were of current interest on 15 January 1969 is given below, followed by an index to their subject matter. Other circulars can be traced by reference to earlier issues of the present document.

Azimuthally invariant Mueller-matrix mapping of biological optically anisotropic network

Science.gov (United States)

Ushenko, Yu. O.; Vanchuliak, O.; Bodnar, G. B.; Ushenko, V. O.; Grytsyuk, M.; Pavlyukovich, N.; Pavlyukovich, O. V.; Antonyuk, O.

2017-09-01

A new technique of Mueller-matrix mapping of polycrystalline structure of histological sections of biological tissues is suggested. The algorithms of reconstruction of distribution of parameters of linear and circular dichroism of histological sections liver tissue of mice with different degrees of severity of diabetes are found. The interconnections between such distributions and parameters of linear and circular dichroism of liver of mice tissue histological sections are defined. The comparative investigations of coordinate distributions of parameters of amplitude anisotropy formed by Liver tissue with varying severity of diabetes (10 days and 24 days) are performed. The values and ranges of change of the statistical (moments of the 1st - 4th order) parameters of coordinate distributions of the value of linear and circular dichroism are defined. The objective criteria of cause of the degree of severity of the diabetes differentiation are determined.

Spektroskopický výzkum fullerenů a počítačové simulace

Czech Academy of Sciences Publication Activity Database

Straka, Michal; Bouř, Petr

2016-01-01

Roč. 110, č. 5 (2016), s. 344-353 ISSN 0009-2770 R&D Projects: GA ČR(CZ) GA14-03564S; GA ČR GA13-03978S Institutional support: RVO:61388963 Keywords : fullerenes * nuclear magnetic resonance * magnetic circular dichroism * nuclear spin circular dichroism * density functional theory Subject RIV: CF - Physical ; Theoretical Chemistry Impact factor: 0.387, year: 2016 http://www.chemicke-listy.cz/docs/full/2016_05_344-353.pdf

Chiroptical methods in a wide wavelength range for obtaining Ln3+ complexes with circularly polarized luminescence of practical interest.

Science.gov (United States)

Górecki, Marcin; Carpita, Luca; Arrico, Lorenzo; Zinna, Francesco; Di Bari, Lorenzo

2018-05-29

We studied enantiopure chiral trivalent lanthanide (Ln3+ = La3+, Sm3+, Eu3+, Gd3+, Tm3+, and Yb3+) complexes with two fluorinated achiral tris(β-diketonate) ligands (HFA = hexafluoroacetylacetonate and TTA = 2-thenoyltrifluoroacetonate), incorporating a chiral bis(oxazolinyl)pyridine (PyBox) unit as a neutral ancillary ligand, by the combined use of optical and chiroptical methods, ranging from UV to IR both in absorption and circular dichroism (CD), and including circularly polarized luminescence (CPL). Ultimately, all the spectroscopic information is integrated into a total and a chiroptical super-spectrum, which allows one to characterize a multidimensional chemical space, spanned by the different Ln3+ ions, the acidity and steric demand of the diketone and the chirality of the PyBox ligand. In all cases, the Ln3+ ions endow the systems with peculiar chiroptical properties, either allied to f-f transitions or induced by the metal onto the ligand. In more detail, we found that Sm3+ complexes display interesting CPL features, which partly superimpose and partly integrate the more common Eu3+ properties. Especially, in the context of security tags, the pair Sm/Eu may be a winning choice for chiroptical barcoding.

Design for Circular Behaviour: Considering Users in a Circular Economy

Directory of Open Access Journals (Sweden)

Thomas Wastling

2018-05-01

Full Text Available In a linear economy, a product is manufactured and sold to a customer. Then, little concern is given to what the user actually does with it when they have it. However, in a circular economy where the aim is to circulate products at their highest level of value, the customer’s behaviour can become an important part of the system. Circular design strategies have tended to focus on the physical aspects of a product (e.g., disassembly, material selection, but the design of products and services can also have an influence on user behaviour and, to date, this aspect of circular design has not been fully explored. This project aims to define what key user behaviours are required for circular business models to work and to outline how design can enable these ‘circular behaviours’. This research project consists of a literature review, case study analysis and expert interviews with practitioners. A theoretical framework for designing products and services to encourage circular behaviour is developed. This work provides an initial step towards a better understanding of the user’s role in the transition to a circular economy as well as a preliminary model for how design for behaviour change strategies could be implemented in this context.

Chemical Fouling Reduction of a Submersible Steel Spectrophotometer in Estuarine Environments Using a Sacrificial Zinc Anode.

Science.gov (United States)

Tait, Zachary S; Thompson, Megan; Stubbins, Aron

2015-07-01

The availability of in situ spectrophotometers, such as the S::CAN spectro::lyser, has expanded the possibilities for high-frequency water quality data collection. However, biological and chemical fouling can degrade the performance of in situ spectrophotometers, especially in saline environments with rapid flow rates. A complex freshwater washing system has been previously designed to reduce chemical fouling for the S::CAN spectro::lyser spectrophotometer. In the current study, we present a simpler, cheaper alternative: the attachment of a sacrificial zinc anode. Results are presented detailing the S::CAN spectro::lyser performance with and without the addition of the sacrificial anode. Attachment of the zinc anode provided efficient corrosion protection during 2-wk deployments in a highly dynamic (average tidal range, 2.5 m) saline tidal saltmarsh creek at Groves Creek, Skidaway Institute of Oceanography, Savannah, GA. Copyright © by the American Society of Agronomy, Crop Science Society of America, and Soil Science Society of America, Inc.

Circular defects detection in welded joints using circular hough transform

International Nuclear Information System (INIS)

Hafizal Yazid; Mohd Harun; Shukri Mohd; Abdul Aziz Mohamed; Shaharudin Sayuti; Muhamad Daud

2007-01-01

Conventional radiography is one of the common non-destructive testing which employs manual image interpretation. The interpretation is very subjective and depends much on the inspector experience and working conditions. It is therefore useful to have pattern recognition system in order to assist human interpreter in evaluating the quality of the radiograph sample, especially radiographic image of welded joint. This paper describes a system to detect circular discontinuities that is present in the joints. The system utilizes together 2 different algorithms, which is separability filter to identify the best object candidate and Circular Hough Transform to detect the present of circular shape. The result of the experiment shows a promising output in recognition of circular discontinuities in a radiographic image. This is based on 81.82-100% of radiography film with successful circular detection by using template movement of 10 pixels. (author)

UV-observations with a Brewer spectrophotometer at Hohenpeissenberg

Science.gov (United States)

Vandersee, Winfried; Koehler, U.

1994-01-01

Regular spectral UV-B measurements with a Brewer spectrophotometer have been performed at Hohenpeissenberg since 1990. Intercomparison of the Brewer instrument with other UV-B monitoring devices have shown agreement to within plus or minus 10 percent. Comparisons of UV-B spectra measured on fair weather days reveal the well known increasing influence of ozone on UV-B irradiance with decreasing wavelengths. The integral amplification factor the erythemal irradiance reaches values up to 2.8, which can be diminished by increasing turbidity. The influence of cirrus cloud on the UV-B is also shown.

Results of international Dobson spectrophotometer calibrations at Arosa, Switzerland, 1990

Science.gov (United States)

Grass, R. D.; Komhyr, W. D.; Koenig, G. L.; Evans, R. D.

1994-01-01

An international comparison of Dobson ozone spectrophotometers, organized and partially funded by the World Meteorological Organization (WMO), was held at the Lichtklimatisches Observatorium (LKO) in Arosa, Switzerland, July-August 1990. Countries participating with a total of 18 Dobson instruments were Belgium, Czechoslovakia, Denmark, Germany, Greece, Hungary, Iceland, Norway, Poland, Portugal, Rumania, Spain, Switzerland, the United Kingdom, the United States, and the United Soviet Socialist Republics. The reference standard instrument for the comparison was U.S.A. Secondary Standard Dobson Spectrophotometer 65 maintained by the NOAA Climate and Monitoring and Diagnostics Laboratory, Boulder, Colorado. The mean difference in ozone obtained with the Dobson instruments relative to Dobson instrument 65, calculated from ADDSGQP observations in the air mass range 1.15-3.2, was minus 1.0 plus or minus 1.2 (1 sigma) percent. The WMO Standard Brewer Spectrometer 39 also participated. In the mean, the Brewer instrument measured 0.6 plus or minus 0.2 (1 sigma) percent more ozone than did Dobson instrument 65. Results are presented, also, of ozone vertical profile measurements made with the Dobson instruments, two Brewer spectrometers, a LIDAR, a balloon ozonesonde flown from Hohenpeissenberg, Germany, and balloon ozonesondes flown from Payerne, Switzerland.

Use of the SF-8 detection spectrophotometer for measuring absorption spectra of molten salts

International Nuclear Information System (INIS)

Kotlin, V.P.; Barbanel', Yu.A.

1975-01-01

Three versions of the use of the SF-8 spectrophotometer for high-temperature measurements are described: 1) based on the standard optical scheme at temperatures of up to 400 0 C; 2) based on a modified one-wave scheme; 3) based on a modified twin-wave scheme. The external heater used in the schemes 2 and 3 ensures that measurements can be performed at temperatures of up to 1000 0 C. In order to obtain the spectra of thin-layer samples vessels with an insert are used. For operation of the spectrophotometer according to the schemes 2 and 3 te heater may in principle be replaced by a cryostat or some other external device

Online analysis by a fiber-optic diode array spectrophotometer

International Nuclear Information System (INIS)

Van Hare, D.R.; Prather, W.S.; O'Rourke, P.E.

1987-01-01

An online photometric analyzer has been developed which can make remote measurements over the 350 to 900 nm region at distances of up to 100 feet. The analyzer consists of a commercially available diode array spectrophotometer interfaced to a fiber-optic multiplexer to allow online monitoring of up to ten locations sequentially. The development of the fiber-optic interface is discussed and data from several online applications are presented to demonstrate the capabilities of the measurement system

SUM-RULES FOR MAGNETIC DICHROISM IN RARE-EARTH 4F-PHOTOEMISSION

NARCIS (Netherlands)

THOLE, BT; VANDERLAAN, G

1993-01-01

We present new sum rules for magnetic dichroism in spin polarized photoemission from partly filled shells which give the expectation values of the orbital and spin magnetic moments and their correlations in the ground state. We apply this to the 4f photoemission of rare earths, where the

The quantitative relationship between structure and polarized spectroscopy in the FMO complex of Prosthecochloris aestuarii: refining experiments and simulations

NARCIS (Netherlands)

Wendling, Markus; Przyjalgowski, Milosz A.; Gülen, Demet; Vulto, Simone I. E.; Aartsma, Thijs J.; van Grondelle, Rienk; van Amerongen, Herbert

2002-01-01

New absorption, linear dichroism (LD) and circular dichroism (CD) measurements at low temperatures on the Fenna-Matthews-Olson complex from Prosthecochloris aestuarii are presented. Furthermore, the anisotropy of fluorescence excitation spectra is measured and used to determine absolute LD spectra,

Boundaries for efficient use of electron vortex beams to measure magnetic properties

Czech Academy of Sciences Publication Activity Database

Rusz, Ján; Bhowmick, S.

2013-01-01

Roč. 111, č. 10 (2013), "105504-1"-"105504-5" ISSN 0031-9007 Institutional support: RVO:68378271 Keywords : orbital angular-momentum * circular-dichroism * chiral dichroism * microscope * resolution Subject RIV: BM - Solid Matter Physics ; Magnetism Impact factor: 7.728, year: 2013

Automated spectrophotometer for plutonium and uranium determination

International Nuclear Information System (INIS)

Jackson, D.D.; Hodgkins, D.J.; Hollen, R.M.; Rein, J.E.

1975-09-01

The automated spectrophotometer described is the first in a planned series of automated instruments for determining plutonium and uranium in nuclear fuel cycle materials. It has a throughput rate of 5 min per sample and uses a highly specific method of analysis for these elements. The range of plutonium and uranium measured is 0.5 to 14 mg and 1 to 14 mg, respectively, in 0.5 ml or less of solution with an option to pre-evaporate larger volumes. The precision of the measurements is about 0.02 mg standard deviation over the range corresponding to about 2 rel percent at the 1-mg level and 0.2 rel percent at the 10-mg level. The method of analysis involves the extraction of tetrapropylammonium plutonyl and uranyl trinitrate complexes into 2-nitropropane and the measurement of the optical absorbances in the organic phase at unique peak wavelengths. Various aspects of the chemistry associated with the method are presented. The automated spectrophotometer features a turntable that rotates as many as 24 samples in tubes to a series of stations for the sequential chemical operations of reagent addition and phase mixing to effect extraction, and then to a station for the absorbance measurement. With this system, the complications of sample transfers and flow-through cells are avoided. The absorbance measurement system features highly stable interference filters and a microcomputer that controls the timing sequence and operation of the system components. Output is a paper tape printout of three numbers: a four-digit number proportional to the quantity of plutonium or uranium, a two-digit number that designates the position of the tube in the turntable, and a one-digit number that designates whether plutonium or uranium was determined. Details of the mechanical and electrical components of the instrument and of the hardware and software aspects of the computerized control system are provided

Quantitative analysis of skin reaction by reflectance spectrophotometer. Acute reaction following proton therapy

International Nuclear Information System (INIS)

Kawashima, Mitsuhiko; Okumura, Toshiyuki; Tatsuzaki, Hideo; Tsuji, Hiroshi; Tsujii, Hirohiko.

1994-01-01

Acute reactions induced by proton irradiation were measured using a reflectance spectrophotometer, which is commonly used in the printing and textile industries. In this method, the skin color was expressed by three parameters, lightness (L * ), chroma (C * ) and hue (h). At first, in order to evaluate the accuracy of this spectrophotometer, the skin color of a normal volunteer was measured 100 times. The values of the three parameters for normal skin were as follows (mean values and standard deviation), L * : 68.64±0.29, C * : 19.08±0.13, h: 69.41±0.76. The standard deviations with regard to L * and h, were considered to be sufficiently small when compared with the changes of these parameters (prefix: Δ) in the irradiated sites (ΔL * * and h values significantly decreased with time, and the L * values were highly correlated with elapsed treatment days. The h values had a relatively low linear correlation compared with L * . The C * values had no trends as the treatment period was extended. Among these parameters, the L * values were the most valuable for assessment of proton-induced skin reactions, and it was suggested that the L * values measured with this spectrophotometer were a useful index for showing biological effects induced by proton irradiation. Further experiments are needed to apply this method to quantify the biological effects induced by other forms of ionizing radiation. (author)

Information Circulars

Energy Technology Data Exchange (ETDEWEB)

NONE

1973-09-10

Information circulars are published from time to time under the symbol INFCIRC/.. for the purpose of bringing matters of general interest to the attention of all Members of the Agency. A subject index to the circulars is presented overleaf. It covers all those published in the last five years (that is, since the beginning of 1968 and ending with INFCIRC/192), as well as others which, for one reason or another, are still considered to be of current rather than merely historical interest. Such circulars can be traced by reference to the indexes that were included in earlier revisions of the present document.

Information Circulars

International Nuclear Information System (INIS)

1973-01-01

Information circulars are published from time to time under the symbol INFCIRC/.. for the purpose of bringing matters of general interest to the attention of all Members of the Agency. A subject index to the circulars is presented overleaf. It covers all those published in the last five years (that is, since the beginning of 1968 and ending with INFCIRC/192), as well as others which, for one reason or another, are still considered to be of current rather than merely historical interest. Such circulars can be traced by reference to the indexes that were included in earlier revisions of the present document.

Authentic Performance in the Instrumental Analysis Laboratory: Building a Visible Spectrophotometer Prototype

Science.gov (United States)

Wilson, Mark V.; Wilson, Erin

2017-01-01

In this work we describe an authentic performance project for Instrumental Analysis in which students designed, built, and tested spectrophotometers made from simple components. The project addressed basic course content such as instrument design principles, UV-vis spectroscopy, and spectroscopic instrument components as well as skills such as…

Comparing predictive abilities of three visible-near infrared spectrophotometers for soil organic carbon and clay determination

DEFF Research Database (Denmark)

Knadel, Maria; Stenberg, Bo; Deng, Fan

2013-01-01

carbon (SOC) and clay calibrations for 194 Danish top soils. Scanning procedures for the three spectrophotometers where done according to uniform laboratory protocols. SOC and clay calibrations were performed using PLS regression. One third of the data was used as an independent test set. A range...... of spectral preprocessing methods was applied in search for model improvement. Validation for SOC content using an independent data set derived from all three spectrophotometers provided values of RMSEP between 0.45 and 0.52 %, R2=0.44-0.58 and RPD=1.3-1.5. Clay content was predicted with a higher precision...

Magnetic dichroism and spin structure of antiferromagnetic NiO(001) films

NARCIS (Netherlands)

Altieri, S; Finazzi, M; Hsieh, HH; Lin, HJ; Chen, CT; Hibma, T; Valeri, S; Sawatzky, GA

2003-01-01

We find that Ni L-2 edge x-ray magnetic linear dichroism is fully reversed for NiO(001) films on materials with reversed lattice mismatch. We relate this phenomenon to a preferential stabilization of magnetic S domains with main spin component either in or out of the plane, via dipolar interactions.

X-ray magnetic dichroism: from quantitative determination of magnetic moments to imaging of magnetization dynamics; Dichroisme magnetique des rayons X: de la determination quantitative des moments magnetiques a l'imagerie de la dynamique de l'aimantation

Energy Technology Data Exchange (ETDEWEB)

Vogel, J

2006-03-15

In this document, I use some results of my research activities of the last ten years to show the power of x-ray magnetic dichroism for determining magnetic properties of thin layers, multilayers and nano-structures. The use of sum rules for x-ray dichroism allows a quantitative determination of the spin and orbital contributions to the magnetic moment, for each element of a heterogeneous material separately. Used in a qualitative way, x-ray dichroism allows monitoring the magnetization of the different layers in a multilayer material as a function of applied field. In combination with the temporal structure of synchrotron radiation, it is possible to study fast magnetization reversal with element selectivity, which is important for devices like spin valves and magnetic tunnel junctions. Adding the spatial resolution of a photoelectron emission microscope (PEEM), it becomes possible to study all the details of the fast magnetization reversal in complex magnetic systems. (author)

Tuning the hybridization and magnetic ground state of electron and hole doped CeOs2Al10 : An x-ray spectroscopy study

Science.gov (United States)

Chen, Kai; Sundermann, Martin; Strigari, Fabio; Kawabata, Jo; Takabatake, Toshiro; Tanaka, Arata; Bencok, Peter; Choueikani, Fadi; Severing, Andrea

2018-04-01

Here we present linear and circular polarized soft x-ray absorption spectroscopy (XAS) data at the Ce M4 ,5 edges of the electron (Ir) and hole-doped (Re) Kondo semiconductor CeOs2Al10 . Both substitutions have a strong impact on the unusual high Néel temperature TN=28.5 K, and also the direction of the ordered moment in case of Ir. The substitution dependence of the linear dichroism is weak thus validating the crystal-field description of CeOs2Al10 being representative for the Re and Ir substituted compounds. The impact of electron and hole doping on the hybridization between conduction and 4 f electrons is related to the amount of f0 in the ground state and reduction of x-ray magnetic circular dichroism. A relationship of c f -hybridization strength and enhanced TN is discussed. The direction and doping dependence of the circular dichroism strongly supports the idea of strong Kondo screening along the crystallographic a direction.

Development of Simple and Precise Method of Arginine Determination in Rumen Fluid by Spectrophotometer

International Nuclear Information System (INIS)

Chacher, B.; Marghazani, I. B.; Liu, J. X.; Liu, H. Y.

2015-01-01

The objective of current study was to build up a convenient, economic and accurate procedure to determine arginine (ARG) concentration in rumen fluid. Rumen fluid was collected from 3 rumen fistulated Chinese Holstein dairy cows and added with or without (control) 1mmol/l unprotected ARG and blank (with only medium) in to syringe system in triplicate as a replicate. All syringes were incubated in water bath at 39 Degree C for 0, 2, 4, 6, 12 and 24 h and were terminated to measure the ARG concentration. Sakaguchi reaction method was used to analyze the ARG concentration in rumen fluid by determining the rumen degradation rate of protected and unprotected ARG. Temperature, time and absorbance were optimized in the procedure based on Sakaguchi reaction. Color consistency remained 4-6 min. The optimum temperature (0-5) Degree C was observed for maximum optical density 0.663 at wave length 500 nm. Minimum ARG that could be determined in rumen fluid by spectrophotometer was 4-5 μ g/ml. No significance (P>0.05) difference were observed between two results derived from spectrophotometer and amino acid analyzer methods. In conclusion, the spectrophotometer method of ARG determination in rumen fluid based on Sakaguchi reaction is easy, accurate, and economical and could be useful in learning ARG metabolism in the rumen. (author)

Correlation between skin color evaluation by skin color scale chart and narrowband reflectance spectrophotometer.

Science.gov (United States)

Treesirichod, Arucha; Chansakulporn, Somboon; Wattanapan, Pattra

2014-07-01

Various methods are available for the evaluation of skin color. A skin color scale chart is a convenient and inexpensive tool. However, the correlation between a skin color scale chart and objective measurement has not been evaluated. To assess the correlation between skin color evaluation done by a skin color scale chart (Felix von Luschan skin color chart) and a narrowband reflectance spectrophotometer (Mexameter MX18). The participants were evaluated for skin color by using the Felix von Luschan skin color chart (range 1-36) and a narrowband reflectance spectrophotometer (Mexameter MX18) in which the results of the measurements were expressed as Erythema (E) and Melanin (M) indices. Skin color was measured on four different anatomical skin sites from each participant on the medial aspect of the volar and the dorsal regions of both forearms. A total of 208 records from 52 participants were established. The majority of participants (19.2%) were rated with the skin color scale at the number 16 (range 14-33). The mean M plus E, M, and E indices were 498.9 ± 143.9, 230.4 ± 74.4, and 268.5 ± 73.2, respectively. The correlation coefficient between the number on the skin color scale and each index: M plus E, M, and E indices were 0.90, 0.90, and 0.86, respectively, with a statistical significance of P spectrophotometer.

Information Circulars

International Nuclear Information System (INIS)

1965-01-01

Information circulars are published from time to time under the symbol INFCIRC/. for the purpose of bringing matters of general interest to the attention of all Members of the Agency. A list of the circulars that were current on 31 December 1964 is given, followed by an index to their subject matter.

Information circulars

International Nuclear Information System (INIS)

1992-08-01

The document summarizes the Information Circulars published by the IAEA for the purpose of bringing matters of general interest to the attention of all Members of the Agency. This revision contains INFCIRCs published up to mid-August 1992. A complete numerical lift of Information Circulars with their titles is reproduced in an Annex

Information Circulars

Energy Technology Data Exchange (ETDEWEB)

NONE

1965-01-18

Information circulars are published from time to time under the symbol INFCIRC/. for the purpose of bringing matters of general interest to the attention of all Members of the Agency. A list of the circulars that were current on 31 December 1964 is given, followed by an index to their subject matter.

Low-cost, digital lock-in module with external reference for coating glass transmission/reflection spectrophotometer

Science.gov (United States)

Alonso, R.; Villuendas, F.; Borja, J.; Barragán, L. A.; Salinas, I.

2003-05-01

A versatile, low-cost, digital signal processor (DSP) based lock-in module with external reference is described. This module is used to implement an industrial spectrophotometer for measuring spectral transmission and reflection of automotive and architectonic coating glasses over the ultraviolet, visible and near-infrared wavelength range. The light beams are modulated with an optical chopper. A digital phase-locked loop (DPLL) is used to lock the lock-in to the chop frequency. The lock-in rejects the ambient radiation and permits the spectrophotometer to work in the presence of ambient light. The algorithm that implements the dual lock-in and the DPLL in the DSP56002 evaluation module from Motorola is described. The use of a DSP allows implementation of the lock-in and DPLL by software, which gives flexibility and programmability to the system. Lock-in module cost, under 300 euro, is an important parameter taking into account that two modules are used in the system. Besides, the algorithms implemented in this DSP can be directly implemented in the latest DSP generations. The DPLL performance and the spectrophotometer are characterized. Capture and lock DPLL ranges have been measured and checked to be greater than the chop frequency drifts. The lock-in measured frequency response shows that the lock-in performs as theoretically predicted.

Information circulars

International Nuclear Information System (INIS)

1997-02-01

The document summarizes the Information Circulars published by the IAEA for the purpose of bringing matters of general interest to the attention of all Member States. This revision contains INFCIRCs published up to February 1997, grouped by field of activity. A complete list of information circulars in numerical order is given in an annex

Magnetic x-ray linear dichroism in resonant and non-resonant Gd 4f photoemission

Energy Technology Data Exchange (ETDEWEB)

Mishra, S.; Gammon, W.J.; Pappas, D.P. [Virginia Commonwealth Univ., Richmond, VA (United States)] [and others

1997-04-01

The enhancement of the magnetic linear dichroism in resonant 4f photoemission (MLDRPE) is studied from a 50 monolayer film of Gd/Y(0001). The ALS at beamline 7.0.1 provided the source of linearly polarized x-rays used in this study. The polarized light was incident at an angle of 30 degrees relative to the film plane, and the sample magnetization was perpendicular to the photon polarization. The linear dichroism of the 4f core levels is measured as the photon energy is tuned through the 4d-4f resonance. The authors find that the MLDRPE asymmetry is strongest at the resonance. Near the threshold the asymmetry has several features which are out of phase with the fine structure of the total yield.

Magnetic x-ray linear dichroism in resonant and non-resonant Gd 4f photoemission

International Nuclear Information System (INIS)

Mishra, S.; Gammon, W.J.; Pappas, D.P.

1997-01-01

The enhancement of the magnetic linear dichroism in resonant 4f photoemission (MLDRPE) is studied from a 50 monolayer film of Gd/Y(0001). The ALS at beamline 7.0.1 provided the source of linearly polarized x-rays used in this study. The polarized light was incident at an angle of 30 degrees relative to the film plane, and the sample magnetization was perpendicular to the photon polarization. The linear dichroism of the 4f core levels is measured as the photon energy is tuned through the 4d-4f resonance. The authors find that the MLDRPE asymmetry is strongest at the resonance. Near the threshold the asymmetry has several features which are out of phase with the fine structure of the total yield

X-ray dichroism of rare earth materials

International Nuclear Information System (INIS)

Goedkoop, J.B.

1989-01-01

The theme of this thesis is the investigation of the strong polarization dependende, or dichroism, that occur in the X-ray absorption spectra of rare earth materials. The rare earth elements distinguish themselves from the other elements through the behaviour of the 4f electrons which form the valence shell. This shell lies deep inside the atom, with the result that influences from the surrounding solid are well screened off by the outer electrons, so that even in the solid the 4f shell behaves very much like a in free atom or ion, and is almost completely spherically symmetric. Perturbations from the solid environment however always disturb this symmetry to some extend, with the result that the absorption spectrum becomes dependent on the mutual orientation of the polarization vector of the radiation and the ion. Earlier the existence of a strong magnetic X-ray dichroism (MXD) in the 3d→4f transitions of rare earths. In this thesis this work is extended, to a small degree theoretically but mainly experimentally. MXD is used in experiments on bulk sample, terbium iron garnet, and on rare earth overlayers on a ferromagnetic surface, Ni(110). The results of the latter study show unequivocally the potential of the MXD technique. The second theme of the thesis concerns experimental developments in soft X-ray spectroscopy. A description is given of a double crystal monochromator beamline that was constructed by our group at LURE, France. Results of the use of an organic crystal - multilayer comination in such a monochromator is described. Also a method is described for the characterization of the resolution of soft X-ray monochromators. Finally a contribution to the characterization of the electron yield technique in the soft X-ray range is given. (author). 296 refs.; 64 figs.; 59 schemes; 9 tabs

Three-dimensional plasmonic chiral tetramers assembled by DNA origami.

Science.gov (United States)

Shen, Xibo; Asenjo-Garcia, Ana; Liu, Qing; Jiang, Qiao; García de Abajo, F Javier; Liu, Na; Ding, Baoquan

2013-05-08

Molecular chemistry offers a unique toolkit to draw inspiration for the design of artificial metamolecules. For a long time, optical circular dichroism has been exclusively the terrain of natural chiral molecules, which exhibit optical activity mainly in the UV spectral range, thus greatly hindering their significance for a broad range of applications. Here we demonstrate that circular dichroism can be generated with artificial plasmonic chiral nanostructures composed of the minimum number of spherical gold nanoparticles required for three-dimensional (3D) chirality. We utilize a rigid addressable DNA origami template to precisely organize four nominally identical gold nanoparticles into a three-dimensional asymmetric tetramer. Because of the chiral structural symmetry and the strong plasmonic resonant coupling between the gold nanoparticles, the 3D plasmonic assemblies undergo different interactions with left and right circularly polarized light, leading to pronounced circular dichroism. Our experimental results agree well with theoretical predictions. The simplicity of our structure geometry and, most importantly, the concept of resorting on biology to produce artificial photonic functionalities open a new pathway to designing smart artificial plasmonic nanostructures for large-scale production of optically active metamaterials.

Automated atomic absorption spectrophotometer, utilizing a programmable desk calculator

International Nuclear Information System (INIS)

Futrell, T.L.; Morrow, R.W.

1977-01-01

A commercial, double-beam atomic absorption spectrophotometer has been interfaced with a sample changer and a Hewlett-Packard 9810A calculator to yield a completely automated analysis system. The interface electronics can be easily constructed and should be adaptable to any double-beam atomic absorption instrument. The calculator is easily programmed and can be used for general laboratory purposes when not operating the instrument. The automated system has been shown to perform very satisfactorily when operated unattended to analyze a large number of samples. Performance statistics agree well with a manually operated instrument

Simple LED spectrophotometer for analysis of color information.

Science.gov (United States)

Kim, Ji-Sun; Kim, A-Hee; Oh, Han-Byeol; Goh, Bong-Jun; Lee, Eun-Suk; Kim, Jun-Sik; Jung, Gu-In; Baek, Jin-Young; Jun, Jae-Hoon

2015-01-01

A spectrophotometer is the basic measuring equipment essential to most research activity fields requiring samples to be measured, such as physics, biotechnology and food engineering. This paper proposes a system that is able to detect sample concentration and color information by using LED and color sensor. Purity and wavelength information can be detected by CIE diagram, and the concentration can be estimated with purity information. This method is more economical and efficient than existing spectrophotometry, and can also be used by ordinary persons. This contribution is applicable to a number of fields because it can be used as a colorimeter to detect the wavelength and purity of samples.

Study of the influence of substrate and spectrophotometer characteristics on the in vitro measurement of sunscreens efficiency.

Science.gov (United States)

Couteau, C; Philippe, A; Vibet, M-A; Paparis, E; Coiffard, L

2018-05-16

All the methods used for the in vitro measurement of the SPF, the universal indicator of sunscreens efficiency, rely on a spectrophotometric analysis. What can vary about the experimental protocol used is mainly the substrate and the type of spectrophotometer chosen. We decided to work with polymethylmetacrylate plates that we analyzed using two spectrophotometers equipped with integrating spheres, the UV1000S and the UV2000 apparatus. Two marketed products were such tested, after spreading 2 mg/cm 2 on the plates, using one apparatus after another. We applied a non-parametric Wilcoxon test for paired data to the measures realized on 10 plates (as we systematically used the 2 apparatus), in order to compare the series of measures obtained with the two machines. This way, we were able to show a significant difference between the SPF values respectively obtained with the UV1000S and the UV2000 spectrophotometers. This difference could be explained by the decrease of the stray light in the case of the UV2000 apparatus. Copyright © 2017. Published by Elsevier B.V.

Information circulars

International Nuclear Information System (INIS)

1994-08-01

Information circulars are published from time to time under the symbol INFCIRC/... for the purpose of bringing matters of general interest to the attention of all Members of the Agency. The present revision contains INFCIRCs published up to mid-August 1994. A complete numerical list of information circulars is reproduced with their titles in the Annex

Information circulars

International Nuclear Information System (INIS)

2002-05-01

Information circulars are published from time to time under the symbol INFCIRC/... for the purpose of bringing matters of general interest to the attention of all Members of the Agency. The present revision contains INFCIRCs published up to the end of April 2002. A complete numerical list of information circulars is reproduced with their titles in the Annex

Information circulars

International Nuclear Information System (INIS)

1999-06-01

The document summarizes the Information Circulars published by the IAEA for the purpose of bringing matters of general interest to the attention of all Member States. This revision contains INFCIRCs published up to the end of May 1999, grouped by field of activity. A complete list of information circulars in numerical order is given in an annex

Information Circulars

International Nuclear Information System (INIS)

1966-01-01

Information circulars are published from time to time under the symbol INFCIRC/. . . . for the purpose of bringing matters of general interest to the attention of all Members of the Agency. A list of the circulars that were current or on the press on 15 May 1966 is given, followed by an index to their subject matter.

Information Circulars

Energy Technology Data Exchange (ETDEWEB)

NONE

1966-06-10

Information circulars are published from time to time under the symbol INFCIRC/. . . . for the purpose of bringing matters of general interest to the attention of all Members of the Agency. A list of the circulars that were current or on the press on 15 May 1966 is given, followed by an index to their subject matter.

Transposable elements and circular DNAs

KAUST Repository

Mourier, Tobias

2016-09-26

Circular DNAs are extra-chromosomal fragments that become circularized by genomic recombination events. We have recently shown that yeast LTR elements generate circular DNAs through recombination events between their flanking long terminal repeats (LTRs). Similarly, circular DNAs can be generated by recombination between LTRs residing at different genomic loci, in which case the circular DNA will contain the intervening sequence. In yeast, this can result in gene copy number variations when circles contain genes and origins of replication. Here, I speculate on the potential and implications of circular DNAs generated through recombination between human transposable elements.

Transposable elements and circular DNAs

KAUST Repository

Mourier, Tobias

2016-01-01

Circular DNAs are extra-chromosomal fragments that become circularized by genomic recombination events. We have recently shown that yeast LTR elements generate circular DNAs through recombination events between their flanking long terminal repeats (LTRs). Similarly, circular DNAs can be generated by recombination between LTRs residing at different genomic loci, in which case the circular DNA will contain the intervening sequence. In yeast, this can result in gene copy number variations when circles contain genes and origins of replication. Here, I speculate on the potential and implications of circular DNAs generated through recombination between human transposable elements.

Effects of dynamic diffraction conditions on magnetic parameter determination in a double perovskite Sr{sub 2}FeMoO{sub 6} using electron energy-loss magnetic chiral dichroism

Energy Technology Data Exchange (ETDEWEB)

Wang, Z.C. [National Center for Electron Microscopy in Beijing, Key Laboratory of Advanced Materials (MOE), The State Key Laboratory of New Ceramics and Fine Processing, School of Materials Science and Engineering, Tsinghua University, Beijing 100084 (China); Zhong, X.Y., E-mail: xyzhong@mail.tsinghua.edu.cn [National Center for Electron Microscopy in Beijing, Key Laboratory of Advanced Materials (MOE), The State Key Laboratory of New Ceramics and Fine Processing, School of Materials Science and Engineering, Tsinghua University, Beijing 100084 (China); Jin, L. [Peter Grünberg Institute and Ernst Ruska-Centre for Microscopy and Spectroscopy with Electrons (ER-C), Forschungszentrum Jülich, 52425 Jülich (Germany); Chen, X.F. [National Center for Electron Microscopy in Beijing, Key Laboratory of Advanced Materials (MOE), The State Key Laboratory of New Ceramics and Fine Processing, School of Materials Science and Engineering, Tsinghua University, Beijing 100084 (China); Moritomo, Y. [Graduate School of Pure & Applied Science and Faculty of Pure & Applied Science, University of Tsukuba, Tennodai 1-1-1, Tsukuba, Ibaraki 305-7571 (Japan); Mayer, J. [Peter Grünberg Institute and Ernst Ruska-Centre for Microscopy and Spectroscopy with Electrons (ER-C), Forschungszentrum Jülich, 52425 Jülich (Germany); Central Facility for Electron Microscopy, RWTH Aachen University, 52074 Aachen (Germany)

2017-05-15

Electron energy-loss magnetic chiral dichroism (EMCD) spectroscopy, which is similar to the well-established X-ray magnetic circular dichroism spectroscopy (XMCD), can determine the quantitative magnetic parameters of materials with high spatial resolution. One of the major obstacles in quantitative analysis using the EMCD technique is the relatively poor signal-to-noise ratio (SNR), compared to XMCD. Here, in the example of a double perovskite Sr{sub 2}FeMoO{sub 6}, we predicted the optimal dynamical diffraction conditions such as sample thickness, crystallographic orientation and detection aperture position by theoretical simulations. By using the optimized conditions, we showed that the SNR of experimental EMCD spectra can be significantly improved and the error of quantitative magnetic parameter determined by EMCD technique can be remarkably lowered. Our results demonstrate that, with enhanced SNR, the EMCD technique can be a unique tool to understand the structure-property relationship of magnetic materials particularly in the high-density magnetic recording and spintronic devices by quantitatively determining magnetic structure and properties at the nanometer scale. - Highlights: • We demonstrate how to choose the optimal experimental conditions by using dynamical diffraction calculations in Sr{sub 2}FeMoO{sub 6}. • With optimized diffraction conditions, the signal-to-noise ratio of experimental EMCD spectra has been significantly improved. • We have determined orbital to spin magnetic moment ratio of Sr{sub 2}FeMoO{sub 6} quantitatively. • We have discussed the effects of dynamical diffraction conditions on the error bar of quantitative magnetic parameters.

PMAS: The Potsdam Multi-Aperture Spectrophotometer. II. The Wide Integral Field Unit PPak

NARCIS (Netherlands)

Kelz, Andreas; Verheijen, Marc A. W.; Roth, Martin M.; Bauer, Svend M.; Becker, Thomas; Paschke, Jens; Popow, Emil; Sánchez, Sebastian F.; Laux, Uwe

2006-01-01

PPak is a new fiber-based integral field unit (IFU) developed at the Astrophysical Institute of Potsdam and implemented as a module into the existing Potsdam Multi-Aperture Spectrophotometer (PMAS) spectrograph. The purpose of PPak is to provide an extended field of view with a large

The CHIRALTEM project: XMCD without a synchrotron

International Nuclear Information System (INIS)

Rubino, S.; Schattschneider, P.; Carlino, E.; Rossi, G.; Fabrizioli, M.; Macherozzi, F.

2005-01-01

Full text: The dependence of x-rays absorption spectra (XANES) of magnetized samples on the circular polarization of the photon is called x-rays Magnetic Circular Dichroism (XMCD). Whereas the similarities between XANES and energy loss near edge structures (ELNES) in the Transmission Electron Microscope (TEM) succeeded to export linear dichroism to the TEM, a similar task for circular dichroism was considered impossible. A recent discovery shows that this is not true. 10 nm of Iron were deposited on a GaAs (001) disk previously thinned to electron transparency. Measurements of transverse and longitudinal magneto-optic KEXrr effect showed evidence of residual in-plane magnetization. XMCD measurements have been performed by aligning the residual magnetization of the sample and the photon spin parallel and antiparallel. The dichroic signal is obtained by scanning in energy over the Fe L 2,3 edges and either by reversing the circular polarization handness from the undulator radiation source, or by rotating the sample of π rad. XMCD signals with typically 33 % asymmetry at the L 3 edge were obtained. To measure the Energy-loss Magnetic Chiral Dichroism (EMCD) in the TEM, an interferometric technique is used: the polarization vector → e of light corresponds to the momentum transfer → q of the electron to the target. The crystal itself serves as beam splitter and dephaser, to obtain an excitation corresponding to left-/right-handed circularly polarized light. This can be achieved by choosing two particular EELS detector positions in the diffraction plane. EMCD and XMCD have been detected on the same Fe sample, thus establishing the first direct comparison. (author)

A complex-polarization-propagator protocol for magneto-chiral axial dichroism and birefringence dispersion

DEFF Research Database (Denmark)

Cukras, Janusz; Kauczor, Joanna; Norman, Patrick

2016-01-01

A computational protocol for magneto-chiral dichroism and magneto-chiral birefringence dispersion is presented within the framework of damped response theory, also known as complex polarization propagator theory, at the level of time-dependent Hartree–Fock and time-dependent density functional th...

Communication: Fullerene resolution by the magnetic circular dichroism

Czech Academy of Sciences Publication Activity Database

Štěpánek, Petr; Straka, Michal; Andrushchenko, Valery; Bouř, Petr

2013-01-01

Roč. 138, č. 15 (2013), 151103/1-151103/4 ISSN 0021-9606 R&D Projects: GA ČR GAP208/11/0105; GA MŠk(CZ) LH11033; GA ČR GA13-03978S Grant - others:AV ČR(CZ) M200551205 Institutional support: RVO:61388963 Keywords : density-functional theory * minor isomers * B-term * C-60 * spectra Subject RIV: CF - Physical ; Theoretical Chemistry Impact factor: 3.122, year: 2013

Information circulars

International Nuclear Information System (INIS)

1987-06-01

The document summarizes the information circulars published by the IAEA for the purpose of bringing matters of general interest to the attention of all Members of the Agency. In the main body of the document only those documents which are regarded as likely to be of current interest are listed. A complete numerical list of information circulars with their titles is reproduced in the Annex

Generation and electric control of spin-valley-coupled circular photogalvanic current in WSe2

Science.gov (United States)

Yuan, Hongtao; Hwang, Harold Y.; Cui, Yi

2015-03-01

Compared to the weak spin-orbit-interaction (SOI) in graphene, layered transitionmetal chalcogenides MX2 have heavy 4d/5d elements with strong atomic SOI, providing a unique way to extend functionalities of novel spintronics and valleytronics devices. Such a valley polarization achieved via valley-selective circular dichroism has been predicted theoretically and demonstrated with optical experiments in MX2 systems. Despite the exciting progresses, the generation of a valley/spin current by valley polarization in MX2 remains elusive and a great challenge. A spin/valley current in MX2 compounds caused by such a valley polarization has never been observed, nor its electric-field control. In this talk, we demonstrated, within an electric-double-layer transistor based on WSe2, the manipulation of a spin-coupled valley photocurrent whose direction and magnitude depend on the degree of circular polarization of the incident radiation and can be further greatly modulated with an external electric field. Such room temperature generation and electric control of valley/spin photocurrent provides a new property of electrons in MX2 systems, thereby enabling new degrees of control for quantum-confined spintronics devices. (In collaboration with S.C. Zhang, Y.L. Chen, Z.X. Shen, B Lian, H.J. Zhang, G Xu, Y Xu, B Zhou, X.Q. Wang, B Shen X.F. Fang) Acknowledge the support from DoE, BES, Division of MSE under contract DE-AC02-76SF00515. Acknowledge the support from DoE, BES, Division of MSE under contract DE-AC02-76SF00515.

Ultraviolet spectrophotometer for measuring columnar atmospheric ozone from aircraft

Science.gov (United States)

Hanser, F. A.; Sellers, B.; Briehl, D. C.

1978-01-01

An ultraviolet spectrophotometer (UVS) to measure downward solar fluxes from an aircraft or other high altitude platform is described. The UVS uses an ultraviolet diffuser to obtain large angular response with no aiming requirement, a twelve-position filter wheel with narrow (2-nm) and broad (20-nm) bandpass filters, and an ultraviolet photodiode. The columnar atmospheric ozone above the UVS (aircraft) is calculated from the ratios of the measured ultraviolet fluxes. Comparison with some Dobson station measurements gives agreement to 2%. Some UVS measured ozone profiles over the Pacific Ocean for November 1976 are shown to illustrate the instrument's performance.

Spontaneous Formation of left- and right-handed cholesterically ordered domains in an enantioppure chiral polyfluorene film

NARCIS (Netherlands)

Savoini, M.; Biagioni, P.; Meskers, S.C.J.; Duò, L.; Hecht, B.; Finazzi, M.

2011-01-01

Thermally annealed chiral polyfluorene films are studied by circular differential optical microscopy. We observe the presence of micrometer-sized domains displaying circular dichroism of opposite sign. Our findings suggest the spontaneous occurrence of left- and right-handed cholesterically ordered

Interference of different ionic species on the analysis of phosphate in HLW using spectrophotometer

International Nuclear Information System (INIS)

Mishra, P.K.; Ghongane, D.E.; Valsala, T.P.; Sonavane, M.S.; Kulkarni, Y.; Changrani, R.D.

2010-01-01

During reprocessing of spent nuclear fuel by PUREX process different categories of radioactive liquid wastes like High Level (HL), Intermediate Level (IL) and Low Level (LL) are generated. Different methodologies are adopted for management of these wastes. Since PUREX solvent (30% Tri butyl phosphate-70% Normal Paraffin Hydrocarbon) undergoes chemical degradation in the highly acidic medium of dissolver solution, presence of phosphate in the waste streams is inevitable. Since higher concentrations of phosphate in the HLW streams will affect its management by vitrification, knowledge about the concentration of phosphate in the waste is essential before finalising the glass composition. Since a large number of anionic and cationic species are present in the waste, these species may interfere phosphate analysis using spectrophotometer. In the present work, the interference of different anionic and cationic species on the analysis of phosphate in waste solutions using spectrophotometer was studied

Application of ZnO Nanoparticle as Sulphide Gas Sensor Using UV/VIS/NIR-Spectrophotometer

International Nuclear Information System (INIS)

Juliasih, N; Buchari; Noviandri, I

2017-01-01

The nanoparticle of metal oxides has great unique characteristics that applicable to the wide industrial as sensors and catalysts for reducing environmental pollution. Sulphide gas monitors and detectors are required for assessing safety aspects, due to its toxicity level. A thin film of ZnO as the sulphide gas sensor was synthesised by the simple method of chemical liquid deposition with variation of annealing temperature from 200 ºC to 500 ºC, and characterised by Scanning Electron Microscope (SEM), X-Ray Diffraction (XRD), and UV/VIS/NIR-Spectrophotometer. Characterization studies showed nanoparticle size from the range 62 – 92 nm of diameters. The application this ZnO thin film to sulfide gas, detected by UV/VIS/NIR Spectrophotometer with diffuse reflectance, showed specific chemical reaction by the shifting of maximum % Reflectance peak. The gas sensing using this method is applicable at room. (paper)

Biophysical characterization data of the artificial protein Octarellin V.1 and binding test with its X-ray helpers

Directory of Open Access Journals (Sweden)

Maximiliano Figueroa

2016-09-01

Full Text Available The artificial protein Octarellin V.1 (http://dx.doi.org/10.1016/j.jsb.2016.05.004 [1] was obtained through a direct evolution process over the de novo designed Octarellin V (http://dx.doi.org/10.1016/S0022-2836(0201206-8 [2]. The protein has been characterized by circular dichroism and fluorescence techniques, in order to obtain data related to its thermo and chemical stability. Moreover, the data for the secondary structure content studied by circular dichroism and infra red techniques is reported for the Octarellin V and V.1. Two crystallization helpers, nanobodies (http://dx.doi.org/10.1038/nprot.2014.039 [3] and αRep (http://dx.doi.org/10.1016/j.jmb.2010.09.048 [4], have been used to create stable complexes. Here we present the data obtained of the binding characterization of the Octarellin V.1 with the crystallization helpers by isothermal titration calorimetry. Keywords: Artificial proteins, Circular dichroism, Crystallization helpers, Infra red spectroscopy, Protein design, Isothermal Titration Calorimetry

Flameless atomic absorption determination of ruthenium using a ''Saturn-1'' spectrophotometer

International Nuclear Information System (INIS)

Pichkov, V.N.; Sinitsyn, N.M.; Sadikova, F.G.; Govorova, M.I.; Yakshinskij, A.I.

1980-01-01

A flameless atomic absorption method is suggested for determining ruthenium in samples of complicated composition using a ''Saturn-1'' spectrophotometer with a L'vov graphite cuvette. The method was used for determining ruthenium in a copper-based sample (10 -3 % Ru) and in electrolyte slurries (10 -3 -10 -2 %). The limit of detection Csub(min, 0.95) = 3.0x10 -3 μg Ru/ml. Other platinum metals do not interfere [ru

An Improved Flame Test for Qualitative Analysis Using a Multichannel UV-Visible Spectrophotometer

Science.gov (United States)

Blitz, Jonathan P.; Sheeran, Daniel J.; Becker, Thomas L.

2006-01-01

Qualitative analysis schemes are used in undergraduate laboratory settings as a way to introduce equilibrium concepts and logical thinking. The main component of all qualitative analysis schemes is a flame test, as the color of light emitted from certain elements is distinctive and a flame photometer or spectrophotometer in each laboratory is…

Publication of administrative circular

CERN Multimedia

HR Department

2009-01-01

ADMINISTRATIVE CIRCULAR NO. 23 (REV. 2) – SPECIAL WORKING HOURS Administrative Circular No. 23 (Rev. 2) entitled "Special working hours", approved following discussion in the Standing Concertation Committee on 9 December 2008, will be available on the intranet site of the Human Resources Department as from 19 December 2008: http://cern.ch/hr-docs/admincirc/admincirc.asp It cancels and replaces Administrative Circular No. 23 (Rev. 1) entitled "Stand-by duty" of April 1988. A "Frequently Asked Questions" information document on special working hours will also be available on this site. Paper copies of this circular will shortly be available in Departmental Secretariats. Human Resources Department Tel. 78003

PUBLICATION OF ADMINISTRATIVE CIRCULAR

CERN Multimedia

HR Department

2008-01-01

ADMINISTRATIVE CIRCULAR NO. 23 (REV. 2) – SPECIAL WORKING HOURS Administrative Circular No. 23 (Rev. 2) entitled "Special working hours", approved following discussion in the Standing Concertation Committee meeting of 9 December 2008, will be available on the intranet site of the Human Resources Department as from 19 December 2008: http://cern.ch/hr-docs/admincirc/admincirc.asp It cancels and replaces Administrative Circular No. 23 (Rev. 1) entitled "Stand-by duty" of April 1988. A "Frequently Asked Questions" information document on special working hours will also be available on this site. Paper copies of this circular will shortly be available in departmental secretariats. Human Resources Department Tel. 78003

Laser-plasma sourced, temperature dependent, VUV spectrophotometer using dispersive analysis

International Nuclear Information System (INIS)

French, R.H.

1990-01-01

We have developed a vacuum ultraviolet spectrophotometer with wide energy and temperature range coverage, utilizing a laser-plasma light source (LPLS), CO 2 -laser sample heating and time-resolved dispersive analysis. Reflection and transmission spectra can be taken from 1.7 to 40 eV (31-700 nm) on samples at 15-1800 K with a time resolution of 20-400 ns. These capabilities permit the study of the temperature dependence of the electronic structure, encompassing the effects of thermal lattice expansion and electron-phonon interaction, and changes in the electronic structure associated with equilibrium and metastable phase transitions and stress relaxation. The LPLS utilizes a samarium laser-plasma created by a Q-switched Nd:YAG laser (500 mJ/pulse) to produce high brightness, stable, continuum radiation. The spectrophotometer is of a single beam design using calibrated iridium reference mirrors. White light is imaged off the sample in to the entrance slit of a 1-m polychromator. The resolution is 0.1 to 0.3 nm. The dispersed light is incident on a focal plane phosphor, fiber-optic-coupled to an image-intensified reticon detector. For spectroscopy between 300 and 1800 K, the samples are heated in situ with a 150 Watt CO 2 laser. The signal to noise ratio in the VUV, for samples at 1800 K, is excellent. From 300 K to 15 K samples are cooled using a He cryostat. (orig.)

Instrumentation-related uncertainty of reflectance and transmittance measurements with a two-channel spectrophotometer.

Science.gov (United States)

Peest, Christian; Schinke, Carsten; Brendel, Rolf; Schmidt, Jan; Bothe, Karsten

2017-01-01

Spectrophotometers are operated in numerous fields of science and industry for a variety of applications. In order to provide confidence for the measured data, analyzing the associated uncertainty is valuable. However, the uncertainty of the measurement results is often unknown or reduced to sample-related contributions. In this paper, we describe our approach for the systematic determination of the measurement uncertainty of the commercially available two-channel spectrophotometer Agilent Cary 5000 in accordance with the Guide to the expression of uncertainty in measurements. We focus on the instrumentation-related uncertainty contributions rather than the specific application and thus outline a general procedure which can be adapted for other instruments. Moreover, we discover a systematic signal deviation due to the inertia of the measurement amplifier and develop and apply a correction procedure. Thereby we increase the usable dynamic range of the instrument by more than one order of magnitude. We present methods for the quantification of the uncertainty contributions and combine them into an uncertainty budget for the device.

White light photothermal lens spectrophotometer for the determination of absorption in scattering samples.

Science.gov (United States)

Marcano, Aristides; Alvarado, Salvador; Meng, Junwei; Caballero, Daniel; Moares, Ernesto Marín; Edziah, Raymond

2014-01-01

We developed a pump-probe photothermal lens spectrophotometer that uses a broadband arc-lamp and a set of interference filters to provide tunable, nearly monochromatic radiation between 370 and 730 nm as the pump light source. This light is focused onto an absorbing sample, generating a photothermal lens of millimeter dimensions. A highly collimated monochromatic probe light from a low-power He-Ne laser interrogates the generated lens, yielding a photothermal signal proportional to the absorption of light. We measure the absorption spectra of scattering dye solutions using the device. We show that the spectra are not affected by the presence of scattering, confirming that the method only measures the absorption of light that results in generation of heat. By comparing the photothermal spectra with the usual absorption spectra determined using commercial transmission spectrophotometers, we estimate the quantum yield of scattering of the sample. We discuss applications of the device for spectroscopic characterization of samples such as blood and gold nanoparticles that exhibit a complex behavior upon interaction with light.

Repeatability in Color Measurements of a Spectrophotometer using Different Positioning Devices.

Science.gov (United States)

Hemming, Michael; Kwon, So Ran; Qian, Fang

2015-12-01

This study aimed to evaluate the repeatability of color measurements of an intraoral spectrophotometer with the use of three different methods by two operators. A total of 60 teeth were obtained, comprising 30 human maxillary teeth [central incisors (n = 10); canines (n = 10); molars (n = 10)] and 30 artificial teeth [lateral incisors (n = 10); premolar (n = 20)]. Multiple repeated color measurements were obtained from each tooth using three measuring methods by each of the two operators. Five typodonts with alternating artificial and human teeth were made. Measurements were taken by two operators with the Vita EasyShade spectrophotometer using the custom tray (CT), custom jig (CJ) and free hand (FH) method, twice, at an interval of 2 to 7 days. Friedman test was used to detect difference among the three color measuring methods. Post hoc Wilcoxon signed-rank test with Bonferroni correction applied was used for pair-wise comparison of color measurements among the three methods. Additionally, a paired-sample t-test was used to assess a significant difference between the two duplicated measurements made on the same tooth by the same operator for each color parameter and measuring method. For operator A, mean (SD) overall color change-ΔE* (SD) perceived for FH, CT and CJ were 2.21(2.00), 2.39 (1.58) and 2.86 (1.92), respectively. There was statistically significant difference in perceived ΔE* in FH vs CJ (p = 0.0107). However, there were no significant differences between FH and CT (p = 0.2829) or between CT and CJ (p = 0.1159). For operator B mean ΔE* (SD) for FH, CT and CJ were 3.24 (3.46), 1.95 (1.19) and 2.45 (1.56), respectively. There was a significant difference between FH and CT (p = 0.0031). However, there were no statistically significant differences in ΔE* in FH vs CJ (p = 0.3696) or CT vs CJ (p = 0.0809). The repeatability of color measurements was different among the three measuring methods by operators. Overall, the CT method worked well for both

Spectropolarimetric analysis

International Nuclear Information System (INIS)

Bakalov, V.D.; Dunina, V.V.; Potapov, V.M.

1982-01-01

The possibility has been shown of improving the sensitivity and precision of determination of uranium (6) in the form of its tartrate complex by using spectropolarimetry instead of polarimetry and circular dichroism instead of optical rotatory dispersion. The method makes it possible to reduce reagent consumption, to expand a range of uranium(6) concentration, which could be determined, due to changes of the cell length and reading range. On the basis of the circular dichroism spectrum of the uranyl-tartrate complex, its symmetry has been estimated to be Dsub(4h) with the coordination number of four on the equatorial plane

Spectropolarimetric analysis. Communication 14. Determination of uranyl with d-tartaric acid

Energy Technology Data Exchange (ETDEWEB)

Bakalov, V D; Dunina, V V; Potapov, V M [Moskovskij Gosudarstvennyj Univ. (USSR)

1982-02-01

The possibility has been shown of improving the sensitivity and precision of determination of uranium (6) in the form of its tartrate complex by using spectropolarimetry instead of polarimetry and circular dichroism instead of optical rotatory dispersion. The method makes it possible to reduce reagent consumption, to expand a range of uranium(6) concentration, which could be determined, due to changes of the cell length and reading range. On the basis of the circular dichroism spectrum of the uranyl-tartrate complex, its symmetry has been estimated to be Dsub(4h) with the coordination number of four on the equatorial plane.

Fifth Annual Meeting of the Advanced Light Source User`s Association

Energy Technology Data Exchange (ETDEWEB)

1993-10-01

This report discusses the following topics: ALS Project Status; Accelerator Commissioning; Experimental Systems: Supersmooth Optics and Ultra-Precise Undulators; Planning for Users and User Services; ALS Scientific Program; High Resolution Core-Level Photoemission; Photoelectron Diffraction and Holography; Soft X-Ray Emission Spectroscopy of Solids at the NSLS and the ALS; Gas-Phase Spectrometry; Spectromicroscopy; X-Ray Dichroism Experiments Using Circular Polarization; Magnetic Circular X-Ray Dichroism and MCXD Microscopy; Applications of Soft X-Ray Optics to Sub-Micron Silicon Device Technology; Bend Magnet Microprobe; Protein Crystallography: Recent Developments and Plans for the ALS; and Applications of High-Brightness Synchrotron Radiation to Protein Crystallography.

Fifth Annual Meeting of the Advanced Light Source User's Association

International Nuclear Information System (INIS)

1993-10-01

This report discusses the following topics: ALS Project Status; Accelerator Commissioning; Experimental Systems: Supersmooth Optics and Ultra-Precise Undulators; Planning for Users and User Services; ALS Scientific Program; High Resolution Core-Level Photoemission; Photoelectron Diffraction and Holography; Soft X-Ray Emission Spectroscopy of Solids at the NSLS and the ALS; Gas-Phase Spectrometry; Spectromicroscopy; X-Ray Dichroism Experiments Using Circular Polarization; Magnetic Circular X-Ray Dichroism and MCXD Microscopy; Applications of Soft X-Ray Optics to Sub-Micron Silicon Device Technology; Bend Magnet Microprobe; Protein Crystallography: Recent Developments and Plans for the ALS; and Applications of High-Brightness Synchrotron Radiation to Protein Crystallography

Zen and the art of dichroic photoemission

Energy Technology Data Exchange (ETDEWEB)

Laan, Gerrit van der, E-mail: gerrit.vanderlaan@diamond.ac.uk

2015-04-15

Highlights: • General theory for angle and spin dependence of dichroic core-level photoemission. • Fundamental spectra give correlation between spin and orbital moments. • Interference term between emission channels results in MLDAD and CDAD. • Core-hole polarization is probed by resonant photoemission. - Abstract: The discovery of magnetic dichroism in photoemission is celebrating its 25th anniversary this year. Here a review of the underlying general theory for the angular and spin dependence of dichroic core-level photoemission is presented using both a single-particle model and a many-body approach. The established methods of angular momentum coupling offer an elegant and powerful way to analyse the magnetic dichroism and spin polarization in photoemission from core and localized valence levels. In the presence of core-valence interactions one can distinguish different fundamental spectra, which via sum rules are related to physical properties described by coupled tensor operators for spin and orbital moments. By separating the angular dependence from the physical information, different geometries can be distinguished to measure the magnetic circular dichroism (MCD), linear dichroism (LD), circular dichroism in the angular dependence (CDAD), and magnetic linear dichroism in the angular dependence (MLDAD). Various ways to probe the core-hole polarization are discussed, such as using the angular dependence, moment analysis of the spectral distribution, and resonant photoemission decay.

[Design of flat field holographic concave grating for near-infrared spectrophotometer].

Science.gov (United States)

Xiang, Xian-Yi; Wen, Zhi-Yu

2008-07-01

Near-infrared spectrum analysis can be used to determine the nature or test quantitatively some chemical compositions by detecting molecular double frequency and multiple frequency absorption. It has been used in agriculture, biology, petrifaction, foodstuff, medicament, spinning and other fields. Near-infrared spectrophotometer is the main apparatus for near-infrared spectrum analysis, and the grating is the most important part of the apparatus. Based on holographic concave grating theory and optic design software CODE V, a flat field holographic concave grating for near-infrared spectrophotometer was designed from primary structure, which relied on global optimization of the software. The contradiction between wide spectrum bound and limited spectrum extension was resolved, aberrations were reduced successfully, spectrum information was utilized fully, and the optic structure of spectrometer was highly efficient. Using CODE V software, complex high-order aberration equations need not be solved, the result can be evaluated quickly, flat field and resolving power can be kept in balance, and the work efficiency is also enhanced. A paradigm of flat field holographic concave grating is given, it works between 900 nm to 1 700 nm, the diameter of the concave grating is 25 mm, and F/ # is 1. 5. The design result was analyzed and evaluated. It was showed that if the slit source, whose width is 50 microm, is used to reconstruction, the theoretic resolution capacity is better than 6.3 nm.

Satisfaction of Dental Students, Faculty, and Patients with Tooth Shade-Matching Using a Spectrophotometer.

Science.gov (United States)

Ballard, Erin; Metz, Michael J; Harris, Bryan T; Metz, Cynthia J; Chou, Jang-Ching; Morton, Dean; Lin, Wei-Shao

2017-05-01

The aims of this study were to evaluate dental students' clinical shade-matching outcomes (from subjective use of shade guide) with an objective electronic shade-matching tool (spectrophotometer); to assess patients', students', and supervising faculty members' satisfaction with the clinical shade-matching outcomes; and to assess clinicians' support for use of the spectrophotometer to improve esthetic outcomes. A total of 103 volunteer groups, each consisting of patient, dental student, and supervising faculty member at the University of Louisville, were recruited to participate in the study in 2015. Using the spectrophotometer, clinical shade-matching outcome (ΔE clinical ) and laboratory shade-matching outcome (ΔE laboratory ) were calculated. Two five-point survey items were used to assess the groups' satisfaction with the clinical shade-matching outcome and support for an objective electronic shade-matching tool in the student clinic. The results showed that both ΔE clinical (6.5±2.4) and ΔE laboratory (4.3±2.0) were outside the clinical acceptability threshold ΔE values of 2.7, when visual shade-matching method (subjective usage of shade guide) was used to fabricate definitive restorations. Characteristics of the patients, dental students, supervising faculty members, and restorations had minimal to no effect on the ΔE clinical The patients, dental students, and supervising faculty members generally had positive opinions about the clinical shade-matching outcome, despite the increased ΔE clinical observed. Overall, clinical shade-matching outcomes in this school need further improvement, but the patients' positive opinions may indicate the need to revisit the acceptability threshold ΔE value of 2.7 in the academic setting.

A UV-Vis photoacoustic spectrophotometer.

Science.gov (United States)

Wiegand, Joseph R; Mathews, L Dalila; Smith, Geoffrey D

2014-06-17

A novel photoacoustic spectrophotometer (PAS) for the measurement of gas-phase and aerosol absorption over the UV-visible region of the spectrum is described. Light from a broadband Hg arc lamp is filtered in eight separate bands from 300 to 700 nm using bandpass interference filters (centered at 301 nm, 314 nm, 364 nm, 405 nm, 436 nm, 546 nm, 578 and 687 nm) and modulated with an optical chopper before entering the photoacoustic cell. All wavelength bands feature a 20-s detection limit of better than 3.0 Mm(-1) with the exception of the lower-intensity 687 nm band for which it is 10.2 Mm(-1). Validation measurements of gas-phase acetone and nigrosin aerosol absorption cross sections at several wavelengths demonstrate agreement to within 10% with those measured previously (for acetone) and those predicted by Mie theory (for nigrosin). The PAS instrument is used to measure the UV-visible absorption spectrum of ambient aerosol demonstrating a dramatic increase in the UV region with absorption increasing by 300% from 405 to 301 nm. This type of measurement throughout the UV-visible region and free from artifacts associated with filter-based methods has not been possible previously, and we demonstrate its promise for classifying and quantifying different types of light-absorbing ambient particles.

Near-IR laser-based spectrophotometer for comparative analysis of isotope content of CO2 in exhale air samples

International Nuclear Information System (INIS)

Stepanov, E V; Glushko, A N; Kasoev, S G; Koval', A V; Lapshin, D A

2011-01-01

We present a laser spectrophotometer aimed at high-accuracy comparative analysis of content of 12 CO 2 and 13 CO 2 isotope modifications in the exhale air samples and based on a tunable near-IR diode laser (2.05 μm). The two-channel optical scheme of the spectrophotometer and the special digital system for its control are described. An algorithm of spectral data processing aimed at determining the difference in the isotope composition of gas mixtures is proposed. A few spectral regions (near 4880 cm -1 ) are determined to be optimal for analysis of relative content of 12 CO 2 and 13 CO 2 in the exhale air. The use of the proposed spectrophotometer scheme and the developed algorithm makes the results of the analysis less susceptible to the influence of the interference in optical elements, to the absorption in the open atmosphere, to the slow drift of the laser pulse envelope, and to the offset of optical channels. The sensitivity of the comparative analysis of the isotope content of CO 2 in exhale air samples, achieved using the proposed scheme, is estimated to be nearly 0.1‰.

X-ray spectrophotometer SphinX and particle spectrometer STEP-F of the satellite experiment CORONAS-PHOTON. Preliminary results of the joint data analysis

Science.gov (United States)

Dudnik, O. V.; Podgorski, P.; Sylwester, J.; Gburek, S.; Kowalinski, M.; Siarkowski, M.; Plocieniak, S.; Bakala, J.

2012-04-01

A joint analysis is carried out of data obtained with the help of the solar X-ray SphinX spectrophotometer and the electron and proton satellite telescope STEP-F in May 2009 in the course of the scientific space experiment CORONAS-PHOTON. In order to determine the energies and particle types, in the analysis of spectrophotometer records data are used on the intensities of electrons, protons, and secondary γ-radiation, obtained by the STEP-F telescope, which was located in close proximity to the SphinX spectrophotometer. The identical reaction of both instruments is noted at the intersection of regions of the Brazilian magnetic anomaly and the Earth's radiation belts. It is shown that large area photodiodes, serving as sensors of the X-ray spectrometer, reliably record electron fluxes of low and intermediate energies, as well as fluxes of the secondary gamma radiation from construction materials of detector modules, the TESIS instrument complex, and the spacecraft itself. The dynamics of electron fluxes, recorded by the SphinX spectrophotometer in the vicinity of a weak geomagnetic storm, supplements the information about the processes of radial diffusion of electrons, which was studied using the STEP-F telescope.

PC based data system for infrared spectrophotometer PU-9512

International Nuclear Information System (INIS)

Ali, Mohd Yakub; Venkiteswaran, S.; Nagar, M.S.

2000-08-01

This report summarises the upgrading of an old Infra Red Spectrophotometer using a pc for control, data acquisition, storage and analysis. The hardware link is made through RS232C serial port. The control and data management is achieved through software. A brief account of the facilities provided and versatility of the analysis package which was developed in-house in a user friendly menu driven fashion is given here. This is supported by the analysis and inter comparison of infra red spectra of organic/inorganic reactants and products. It has specific application in synthesis and characterization of new extractants, solvents, actinide and lanthanide complexes and in the study of thermally and radiolytically degraded products. (author)

Estimation of total alkaloid in Chitrakadivati by UV-Spectrophotometer.

Science.gov (United States)

Ajanal, Manjunath; Gundkalle, Mahadev B; Nayak, Shradda U

2012-04-01

Herbal formulation standardization by adopting newer technique is need of the hour in the field of Ayurvedic pharmaceutical industry. As very few reports exist. These kind of studies would certainly widen the herbal research area. Chitrakadivati is one such popular herbal formulation used in Ayurveda. Many of its ingredients are known for presence of alkaloids. Presence of alkaloid was tested qualitatively by Dragondroff's method then subjected to quantitative estimation by UV-Spectrophotometer. This method is based on the reaction between alkaloid and bromocresol green (BCG). Study discloses that out of 16 ingredients, 9 contain alkaloid. Chitrakadivati has shown 0.16% of concentration of alkaloid and which is significantly higher than it's individual ingredients.

Circular states of atomic hydrogen

International Nuclear Information System (INIS)

Lutwak, R.; Holley, J.; Chang, P.P.; Paine, S.; Kleppner, D.; Ducas, T.

1997-01-01

We describe the creation of circular states of hydrogen by adiabatic transfer of a Rydberg state in crossed electric and magnetic fields, and also by adiabatic passage in a rotating microwave field. The latter method permits rapid switching between the two circular states of a given n manifold. The two methods are demonstrated experimentally, and results are presented of an analysis of the field ionization properties of the circular states. An application for the circular states is illustrated by millimeter-wave resonance in hydrogen of the n=29→n=30 transition. copyright 1997 The American Physical Society

Image plane detector spectrophotometer - Application to O2 atmospheric band nightglow

Science.gov (United States)

Luo, Mingzhao; Yee, Jeng-Hwa; Hays, Paul B.

1988-01-01

A new variety of low resolution spectrometer is described. This device, an image plane detector spectrophotometer, has high sensitivity and modest resolution sufficient to determine the rotational temperature and brightness of molecular band emissions. It uses an interference filter as a dispersive element and a multichannel image plane detector as the photon collecting device. The data analysis technqiue used to recover the temperature of the emitter and the emission brightness is presented. The atmospheric band of molecular oxygen is used to illustrate the use of the device.

Photo-Acoustic Spectroscopy Reveals Extrinsic Optical Chirality in GaAs-Based Nanowires Partially Covered with Gold

Science.gov (United States)

Petronijevic, E.; Leahu, G.; Belardini, A.; Centini, M.; Li Voti, R.; Hakkarainen, T.; Koivusalo, E.; Rizzo Piton, M.; Suomalainen, S.; Guina, M.; Sibilia, C.

2018-04-01

We report on the extrinsic chirality behavior of GaAs-based NWs asymmetrically hybridized with Au. The samples are fabricated by a recently developed, lithography-free self-organized GaAs growth, with the addition of AlGaAs shell and GaAs supershell. The angled Au flux is then used to cover three-out-of-six sidewalls with a thin layer of Au. Oblique incidence and proper sample orientation can lead to circular dichroism. We characterize this chiral behavior at 532 {nm} and 980 {nm} by means of photo-acoustic spectroscopy, which directly measures the difference in absorption for the circularly polarized light of the opposite headedness. For the first time to our knowledge, circular dichroism is observed in both the amplitude and the phase of the photo-acoustic signal. We strongly believe that such samples can be used for chiral applications, spanning from circularly polarized light emission, to the enantioselectivity applications.

Construction, calibration, and application of a compact spectrophotometer for EUV(300-2500 A) plasma diagnostics

International Nuclear Information System (INIS)

Moos, H.W.; Chen, K.I.; Terry, J.L.

1979-01-01

A 400-mm normal incidence concave grating spectrophotometer, specifically designed for plasma diagnostics, is described. The wavelength drive, in which the grating is translated as well as rotated, is discussed in detail; the wavelength linearity of the sine drive and methods of improving it are analyzed. The instrument can be used in any orientation, is portable under vacuum, and quite rugged. The construction techniques utilized produce a high quality vacuum making the instrument compatible with both high purity plasma devices and synchrotron radiation sources. The photometric sensitivity calibration was found to be very stable during extended use on high temperature plasma devices. The applications of the instrument to diagnose plasmas in two tokamaks and a mirror device are decribed. A facility used for photometric calibration of extreme ultraviolet (lambda>300-A) spectrophotometers against NBS standard diodes is described. The instrumental calibration obtained using this facility was checked by using synchrotron radiation from SURF II; very good agreement was observed

Differences between the human eye and the spectrophotometer in the shade matching of tooth colour.

Science.gov (United States)

Gómez-Polo, Cristina; Gómez-Polo, Miguel; Celemin-Viñuela, Alicia; Martínez Vázquez De Parga, Juan Antonio

2014-06-01

The aim of this work was to assess the agreement between instrumental and visual colour matching. Shade selection with the 3DMaster Toothguide (Vita-Zahnfabrik) was performed for 1361 maxillary central incisors and compared with the shade obtained with the EasyShade Compact (Vita-Zahnfabrik) spectrophotometer. We observed a greater correlation between the objective method and the subjective one in the colour dimension of lightness (Kappa 0.6587), followed by hue (Kappa 0.4337) and finally chroma (Kappa 0.3578). The colour dimension in which the greatest agreement is seen between the operator and the spectrophotometer is value or lightness. This study reveals differences between the measurement of colour via spectrophotometry and the visual shade selection method. According to our results, there is better agreement in the value or lightness colour dimension, which is the most important one in the choice of tooth colour. Copyright © 2014 Elsevier Ltd. All rights reserved.

Solid Angle Computations for a Circular Radiator and a Circular Detector

Energy Technology Data Exchange (ETDEWEB)

Konijn, J; Tollander, B

1963-02-15

The problem of particle detection, when using an isotropic neutron point source at different distances from a circular target or a radioactive source as seen by a circular detector, e. g. a solid state counter, is dealt with. Tables are given for different distances of the source when the reaction at the target has an isotropic or a cosine angular distribution in the laboratory system.

AESoP: Astronomical Extinction Spectrophotometer

Science.gov (United States)

Linford, Justin; McGraw, J.; Zimmer, P.; Ackermann, M.; Fitch, J.

2009-01-01

The Earth's atmosphere is a major obstruction to the precision and accuracy of ground-based photometry. The atmosphere removes light from astronomical objects both by absorption and scattering by constituent molecules, aerosols and clouds. These effects can change significantly over short time periods and over modest angles on the sky. To further understand these effects, the UNM Measurement Astrophysics Group has designed, built and recently deployed the Astronomical Extinction Spectrophotometer (AESoP), a 100mm objective grating spectrometer. By monitoring bright stars in sensibly the same direction as a larger photometric telescope is observing, AESoP will measure the wavelength-dependent extinction due to the Earth's atmosphere from 450nm to 900nm on time scales of approximately one minute. The collocated Astronomical LIDAR for Extinction (ALE) provides a high-precision monochromatic extinction measurement at 527nm. Knowing the extinction at a single wavelength allows us to pin the relative spectra generated by AESoP. These extinction spectra can then be integrated over the bandpass of the photometric telescope system to create real time corrections of observations. We present the design and construction of AESoP along with the preliminary results of our first combined observing campaign. This effort is our first step toward breaking the 1% photometry barrier. This project is funded by AFRL Grant FA9451-04-2-0355

The chiroptical properties of chiral substituted poly[3-((3S)-3,7-dimethyloctyl)thiophene] as a function of film thickness

NARCIS (Netherlands)

Lakhwani, G.; Koeckelberghs, G.; Meskers, S.C.J.; Janssen, R.A.J.

2007-01-01

Circular dichroism (CD) and circular polarization of the luminescence (CPL) of spin coated films of chiral, regioregular poly[3-((3S)-3,7-dimethyloctyl)thiophene] are investigated as a function of their thickness (50–500 nm). The dissymmetry factors for absorption (gabs) and emission (glum) do not

Development of a new reference spectrophotometer

International Nuclear Information System (INIS)

Zwinkels, J.C.; Gignac, D.S.

1989-01-01

A new reference spectrophotometer is being developed at the National Research Council of Canada (NRCC) for high-accuracy transmittance measurements over the spectral range 200 to 250 nm. This computerized instrument is a single-beam design based upon a servomotor-driven double monochromator with a wavelength resolution of 0.022 nm. The other main components are: two interchangeable sources (deuterium and tungsten-halogen), two computer-selectable TE-cooled detectors (GaAs photomultiplier tube and PbS cell), all-reflective input and exit optics, and a large sample compartment. The significant feature of the optical system is a large, well-collimated measurement beam: the angle of convergence is 0.7 degrees for a slit height of 7 mm, and the maximal beam size is 37 x 20 mm. This beam geometry eliminates the need for polarization corrections (using linearly polarized light) or compensation for spatially non-uniform detector responsivity (using averaging sphere). The paper describes the instrument design and presents data from preliminary performance tests. The systematic and random sources of error that have been investigated include: wavelength accuracy and reproducibility, bandpass, beam uniformity, polarization, stray light, system drift and linearity

Antennas on circular cylinders

DEFF Research Database (Denmark)

Knudsen, H. L.

1959-01-01

On the basis of the results obtained by Silver and Saunders [4] for the field radiated from an arbitrary slot in a perfectly conducting circular cylinder, expressions have been derived for the field radiated by a narrow helical slot, with an arbitrary aperture field distribution, in a circular...... antenna in a circular cylinder. By a procedure similar to the one used by Silver and Saunders, expressions have been derived for the field radiated from an arbitrary surface current distribution on a cylinder surface coaxial with a perfectly conducting cylinder. The cases where the space between the two...

Determining the Absorbance Spectra of Photochromic Materials From Measured Spectrophotometer Data

Science.gov (United States)

Downie, John D.

1998-01-01

If a two-state photochromic material is optically bleached, the absorbance spectrum data measured by a spectrophotometer is in general comprised of components from both the ground state and the upper state. Under general conditions, it may be difficult to extract the actual upper state spectrum from the spectrum of the bleached material. A simple algorithm is presented here for the recovery of the pure absorbance spectra of the upper state of a material such as bacteriorhodopsin, given single wavelength bleaching illumination, steady-state conditions, and accurate knowledge of phototransition rates and thermal decay rates.

Information-measurement and control system of the five-channel stellar spectrophotometer

International Nuclear Information System (INIS)

Granitskij, L.V.; Bukach, A.B.; Kaplin, Yu.V.; Bondarenko, V.P.; Smirnov, A.I.

1979-01-01

The multichannel information-measurement control system of the five-channel stellar spectrophotometer working in photon counting regime is described. The detecting part is synthesized taking into account the principles of multifunctional use of elements of the system. In the part of the photometer scanning mechanism control a discrete drive with the step motor is used. The data are detected on the punched tape, which is convenient for putting them into computer, into a digit printing device with the decimal code or on a diagram tape of the automatic potentiometer

Towards Circular Business Models

DEFF Research Database (Denmark)

Guldmann, Eva; Remmen, Arne

The present report concerns the practical process of developing initiatives based on the circular economy in eight Danish companies. The report outlines how the process of integrating the circular economy was approached in each of the participating companies during 2014 and 2015 and what came out...

A broad band X-ray imaging spectrophotometer for astrophysical studies

Science.gov (United States)

Lum, Kenneth S. K.; Lee, Dong Hwan; Ku, William H.-M.

1988-01-01

A broadband X-ray imaging spectrophotometer (BBXRIS) has been built for astrophysical studies. The BBXRIS is based on a large-imaging gas scintillation proportional counter (LIGSPC), a combination of a gas scintillation proportional counter and a multiwire proportional counter, which achieves 8 percent (FWHM) energy resolution and 1.5-mm (FWHM) spatial resolution at 5.9 keV. The LIGSPC can be integrated with a grazing incidence mirror and a coded aperture mask to provide imaging over a broad range of X-ray energies. The results of tests involving the LIGSPC and a coded aperture mask are presented, and possible applications of the BBXRIS are discussed.

Circularity and Lambda Abstraction

DEFF Research Database (Denmark)

Danvy, Olivier; Thiemann, Peter; Zerny, Ian

2013-01-01

unknowns from what is done to them, which we lambda-abstract with functions. The circular unknowns then become dead variables, which we eliminate. The result is a strict circu- lar program a la Pettorossi. This transformation is reversible: given a strict circular program a la Pettorossi, we introduce...

Structure of human Rad51 protein filament from molecular modeling and site-specific linear dichroism spectroscopy

KAUST Repository

Reymer, A.; Frykholm, K.; Morimatsu, K.; Takahashi, M.; Norden, B.

2009-01-01

for central and N-terminal parts of pure (uncomplexed) Rad51 protein by aid of linear dichroism spectroscopy, providing angular orientations of substituted tyrosine residues of Rad51-dsDNA filaments in solution. The structure, validated by comparison

Interexaminer reliability in clinical measurement of L*C*h* values of anterior teeth using a spectrophotometer.

Science.gov (United States)

Hassel, Alexander J; Grossmann, Anne-christiane; Schmitter, Marc; Balke, Zibandeh; Buzello, Anja M

2007-01-01

The objective of this study was to investigate interexaminer reliability in the clinical measurement of the L*C*h* (lightness/value, chroma, hue) values of anterior teeth using a spectrophotometer (Vita Easyshade). The basic color of the maxillary right central incisors and canines of 23 subjects was spectrophotometrically determined by 4 clinicians and an experienced user (development manager) of the spectrophotometer. Also, to analyze the effect of different training with the instrument on interexaminer reliability, 2 of the clinicians were instructed in the use of the spectrophotometer by the experienced examiner, whereas the others instructed themselves by studying the operating manual. Agreement between all examiners was acceptable to excellent (intraclass coefficient > 0.4). The mean value of the measured differences for the central incisors of all subjects for L* values was 5 (for C* = 3.8, h* = 2.7 degrees) and for canines, the mean L* was 4.5 (C* = 3, h* = 1.6 degrees). Results from comparison of the 2 different training methods were inconsistent. Agreement with the experienced examiner ranged from not acceptable (C* values for incisors of self-instructed examiners) to excellent. The distribution of the measurements of 1 subject could lead to deviations in color, probably with clinical impact. For canines, the measurements were at least equally reproducible (in some cases significantly more reproducible) compared to central incisors. Because of the small number of examiners and the inconsistent results, it was not possible to reach a definite conclusion about the effect of different training methods on interexaminer reliability.

Data acquisition system and performance based on Apple II for using in experimental physics - Applications to spectrophotometer

International Nuclear Information System (INIS)

Costa, L.F.; Castro, J.C.

1987-01-01

A microcomputer based system oriented to experimental physics is described. The system was developed to achieve versatility, low cost, reliability and easy utilization. An application to this system to a dispersive spectrophotometer is also included. (author) [pt

The generalized circular model

NARCIS (Netherlands)

Webers, H.M.

1995-01-01

In this paper we present a generalization of the circular model. In this model there are two concentric circular markets, which enables us to study two types of markets simultaneously. There are switching costs involved for moving from one circle to the other circle, which can also be thought of as

Best Practice Examples of Circular Business Models

DEFF Research Database (Denmark)

Guldmann, Eva

Best practice examples of circular business models are presented in this report. The purpose is to inform and inspire interested readers, in particular companies that aspire to examine the potentials of the circular economy. Circular business models in two different sectors are examined, namely...... the textile and clothing sector as well as the durable goods sector. In order to appreciate the notion of circular business models, the basics of the circular economy are outlined along with three frameworks for categorizing the various types of circular business models. The frameworks take point of departure...... in resource loops, value bases and business model archetypes respectively, and they are applied for analysing and organizing the business models that are presented throughout the report. The investigations in the report show that circular business models are relevant to businesses because they hold...

Non-invasive prediction of hematocrit levels by portable visible and near-infrared spectrophotometer.

Science.gov (United States)

Sakudo, Akikazu; Kato, Yukiko Hakariya; Kuratsune, Hirohiko; Ikuta, Kazuyoshi

2009-10-01

After blood donation, in some individuals having polycythemia, dehydration causes anemia. Although the hematocrit (Ht) level is closely related to anemia, the current method of measuring Ht is performed after blood drawing. Furthermore, the monitoring of Ht levels contributes to a healthy life. Therefore, a non-invasive test for Ht is warranted for the safe donation of blood and good quality of life. A non-invasive procedure for the prediction of hematocrit levels was developed on the basis of a chemometric analysis of visible and near-infrared (Vis-NIR) spectra of the thumbs using portable spectrophotometer. Transmittance spectra in the 600- to 1100-nm region from thumbs of Japanese volunteers were subjected to a partial least squares regression (PLSR) analysis and leave-out cross-validation to develop chemometric models for predicting Ht levels. Ht levels of masked samples predicted by this model from Vis-NIR spectra provided a coefficient of determination in prediction of 0.6349 with a standard error of prediction of 3.704% and a detection limit in prediction of 17.14%, indicating that the model is applicable for normal and abnormal value in Ht level. These results suggest portable Vis-NIR spectrophotometer to have potential for the non-invasive measurement of Ht levels with a combination of PLSR analysis.

Denaturation/Renaturation of Organophosphorus Acid Anhydrolase (OPAA) Using Guanidinium Hydrochloride and Urea

National Research Council Canada - National Science Library

Ong, K. K; Sun, Z; Cheng, T. C; Wei, Y; Yuan, J. M; Yin, R

2004-01-01

...; thereby indicating conformational changes. Similar results were obtained with circular dichroism as the peak representing the alpha-helix conformation decreased as denaturant concentration was increased...

Development of optical spectrum acquisition with spectrophotometer for characterization of optical radiation sources

International Nuclear Information System (INIS)

Solano Vargas, Alvaro

2013-01-01

An improved process of the data acquisition system is developed with Pasco 750 interface and Pasco OS-8539 spectrophotometer. The optical spectrum and color temperature of incandescent sources available are obtained from the Laboratorio de Fotonica y Tecnologia Laser Aplicada. The procedures developed in the project are recommended to collect data and analyze results. The purchase of a new Software and the interface of Pasco is recommended to have a better operation and update [es

Objectification of facial color inspection to differentiate obstructive/nonobstructive jaundice in neonates by spectrophotometer.

Science.gov (United States)

Shen, Zhen; Zheng, Shan; Dong, Rui; Chen, Gong

2017-12-01

The purpose of this study was to study whether color difference in facial color truly exists between neonates with obstructive and nonobstructive jaundice, and whether the color difference could be objectified by spectrophotometer. Twelve biliary atresia patients were enrolled in an obstructive jaundice group and 15 neonates admitted for non-conjugated hyperbilirubinemia in a nonobstructive group. Nine patients with syphilis (n=6) and sacrococcygeal teratoma (n=3) were studied as control. Transcutaneous total bilirubin (TB) and hemoglobin were recorded. Face color was measured by spectrophotometer. Spectral reflection curve and L*a*b* model parameters were studied. Facial color of jaundiced neonates were characteristic in waveform that reflectivity at wavelength of 550nm was significantly decreased compared with control by 16.4±3.4%, while not significantly different between obstructive and nonobstructive jaundice (p=0.124). At 650nm, reflection in nonobstructive jaundice was decreased by 8.4±2.3% (pobstructive jaundice (58.09±1.25%)>nonobstructive jaundice (54.25±7.27%). Value b* was higher in jaundiced patients compared to normal control (11.88±2.16, pspectrophotometer. Study of Diagnostic Test. Level II. Copyright © 2017 Elsevier Inc. All rights reserved.

Electronic states of model hydrocarbon chromophores investigated by Synchrotron Radiation Linear Dichroism (SRLD) spectroscopy on aligned samples

DEFF Research Database (Denmark)

Nguyen, Duy Duc; Hoffmann, Søren Vrønning; Jones, Nykola

2010-01-01

Conventional UV-VIS absorption spectroscopy provides information on transition energies and intensities. Linear dichroism (LD) spectroscopy on aligned molecular samples yields additional information on transition moment directions, thereby frequently leading to resolution of otherwise overlapping...

A method for calibration of Soleil-Babinet compensator using a spectrophotometer

Science.gov (United States)

Wang, Jun; Chen, Lei; Li, Bo; Shi, Lili; Luo, Ting

2010-06-01

A method using a spectrophotometer for calibrating Soleil-Babinet compensator is proposed. It is based on the spectroscopic method which utilizes the relation between transmittance and wavelength to obtain retardation. By placing a multiple order half wave plate behind the Soleil-Babinet compensator, zero-order retardation can be measured, which is difficult to accomplish by spectroscopic method. In the experiment, the retardations of the compensator in the range 0- λ are measured. It is demonstrated that the precision of retardation is 0.45 nm at the position 0 and λ while the maximum error is less than 1 nm between the two positions.

RECALIBRATION OF H CANYON ONLINE SPECTROPHOTOMETER AT EXTENDED URANIUM CONCENTRATION

International Nuclear Information System (INIS)

Lascola, R

2008-01-01

The H Canyon online spectrophotometers are calibrated for measurement of the uranium and nitric acid concentrations of several tanks in the 2nd Uranium Cycle.[1] The spectrometers, flow cells, and prediction models are currently optimized for a process in which uranium concentrations are expected to range from 0-15 g/L and nitric acid concentrations from 0.05-6 M. However, an upcoming processing campaign will involve 'Super Kukla' material, which has a lower than usual enrichment of fissionable uranium. Total uranium concentrations will be higher, spanning approximately 0-30 g/L U, with no change in the nitric acid concentrations. The new processing conditions require the installation of new flow cells with shorter path lengths. As the process solutions have a higher uranium concentration, the shorter path length is required to decrease the absorptivity to values closer to the optimal range for the instrument. Also, new uranium and nitric acid prediction models are required to span the extended uranium concentration range. The models will be developed for the 17.5 and 15.4 tanks, for which nitric acid concentrations will not exceed 1 M. The restricted acid range compared to the original models is anticipated to reduce the measurement uncertainty for both uranium and nitric acid. The online spectrophotometers in H Canyon Second Uranium Cycle were modified to allow measurement of uranium and nitric acid for the Super Kukla processing campaign. The expected uranium concentrations, which are higher than those that have been recently processed, required new flow cells with one-third the optical path length of the existing cells. Also, new uranium and nitric acid calibrations were made. The estimated reading uncertainties (2σ) for Tanks 15.4 and 17.5 are ∼5% for uranium and ∼25% for nitric acid

Circular arc structures

KAUST Repository

Bo, Pengbo

2011-07-01

The most important guiding principle in computational methods for freeform architecture is the balance between cost efficiency on the one hand, and adherence to the design intent on the other. Key issues are the simplicity of supporting and connecting elements as well as repetition of costly parts. This paper proposes so-called circular arc structures as a means to faithfully realize freeform designs without giving up smooth appearance. In contrast to non-smooth meshes with straight edges where geometric complexity is concentrated in the nodes, we stay with smooth surfaces and rather distribute complexity in a uniform way by allowing edges in the shape of circular arcs. We are able to achieve the simplest possible shape of nodes without interfering with known panel optimization algorithms. We study remarkable special cases of circular arc structures which possess simple supporting elements or repetitive edges, we present the first global approximation method for principal patches, and we show an extension to volumetric structures for truly threedimensional designs. © 2011 ACM.

A Conceptual Framework for Circular Design

Directory of Open Access Journals (Sweden)

Mariale Moreno

2016-09-01

Full Text Available Design has been recognised in the literature as a catalyst to move away from the traditional model of take-make-dispose to achieve a more restorative, regenerative and circular economy. As such, for a circular economy to thrive, products need to be designed for closed loops, as well as be adapted to generate revenues. This should not only be at the point of purchase, but also during use, and be supported by low-cost return chains and reprocessing structures, as well as effective policy and regulation. To date, most academic and grey literature on the circular economy has focused primarily on the development of new business models, with some of the latter studies addressing design strategies for a circular economy, specifically in the area of resource cycles and design for product life extension. However, these studies primarily consider a limited spectrum of the technical and biological cycles where materials are recovered and restored and nutrients (e.g., materials, energy, water are regenerated. This provides little guidance or clarity for designers wishing to design for new circular business models in practice. As such, this paper aims to address this gap by systematically analysing previous literature on Design for Sustainability (DfX (e.g., design for resource conservation, design for slowing resource loops and whole systems design and links these approaches to the current literature on circular business models. A conceptual framework is developed for circular economy design strategies. From this conceptual framework, recommendations are made to enable designers to fully consider the holistic implications for design within a circular economy.

Asymptotic theory of circular polarization memory.

Science.gov (United States)

Dark, Julia P; Kim, Arnold D

2017-09-01

We establish a quantitative theory of circular polarization memory, which is the unexpected persistence of the incident circular polarization state in a strongly scattering medium. Using an asymptotic analysis of the three-dimensional vector radiative transfer equation (VRTE) in the limit of strong scattering, we find that circular polarization memory must occur in a boundary layer near the portion of the boundary on which polarized light is incident. The boundary layer solution satisfies a one-dimensional conservative scattering VRTE. Through a spectral analysis of this boundary layer problem, we introduce the dominant mode, which is the slowest-decaying mode in the boundary layer. To observe circular polarization memory for a particular set of optical parameters, we find that this dominant mode must pass three tests: (1) this dominant mode is given by the largest, discrete eigenvalue of a reduced problem that corresponds to Fourier mode k=0 in the azimuthal angle, and depends only on Stokes parameters U and V; (2) the polarization state of this dominant mode is largely circular polarized so that |V|≫|U|; and (3) the circular polarization of this dominant mode is maintained for all directions so that V is sign-definite. By applying these three tests to numerical calculations for monodisperse distributions of Mie scatterers, we determine the values of the size and relative refractive index when circular polarization memory occurs. In addition, we identify a reduced, scalar-like problem that provides an accurate approximation for the dominant mode when circular polarization memory occurs.

Azimuthally invariant Mueller-matrix mapping of optically anisotropic layers of biological networks of blood plasma in the diagnosis of liver disease

Science.gov (United States)

Ushenko, A. G.; Dubolazov, A. V.; Ushenko, V. A.; Ushenko, Yu. A.; Sakhnovskiy, M. Y.; Pavlyukovich, O.; Pavlyukovich, N.; Novakovskaya, O.; Gorsky, M. P.

2016-09-01

The model of Mueller-matrix description of mechanisms of optical anisotropy that typical for polycrystalline layers of the histological sections of biological tissues and fluids - optical activity, birefringence, as well as linear and circular dichroism - is suggested. Within the statistical analysis distributions quantities of linear and circular birefringence and dichroism the objective criteria of differentiation of myocardium histological sections (determining the cause of death); films of blood plasma (liver pathology); peritoneal fluid (endometriosis of tissues of women reproductive sphere); urine (kidney disease) were determined. From the point of view of probative medicine the operational characteristics (sensitivity, specificity and accuracy) of the method of Mueller-matrix reconstruction of optical anisotropy parameters were found.

A Single Chiroptical Spectroscopic Method May Not Be Able To Establish the Absolute Configurations of Diastereomers: Dimethylesters of Hibiscus and Garcinia Acids

Science.gov (United States)

Polavarapu, Prasad L.; Donahue, Emily A.; Shanmugam, Ganesh; Scalmani, Giovanni; Hawkins, Edward K.; Rizzo, Carmelo; Ibnusaud, Ibrahim; Thomas, Grace; Habel, Deenamma; Sebastian, Dellamol

2013-01-01

Electronic circular dichroism (ECD), optical rotatory dispersion (ORD), and vibrational circular dichroism (VCD) spectra of hibiscus acid dimethyl ester have been measured and analyzed in combination with quantum chemical calculations of corresponding spectra. These results, along with those reported previously for garcinia acid dimethyl ester, reveal that none of these three (ECD, ORD, or VCD) spectroscopic methods, in isolation, can unequivocally establish the absolute configurations of diastereomers. This deficiency is eliminated when a combined spectral analysis of either ECD and VCD or ORD and VCD methods is used. It is also found that the ambiguities in the assignment of absolute configurations of diastereomers may also be overcome when unpolarized vibrational absorption is included in the spectral analysis. PMID:21568330

Characterization of Chiral Carbonaceous Nanotubes Prepared from Four Coiled Tubular 4,4'-biphenylene-silica Nanoribbons

Directory of Open Access Journals (Sweden)

Shuwei Lin

2014-04-01

Full Text Available Four dipeptides derived from phenylalanine were synthesized, which can self-assemble into twisted nanoribbon in deionized water. The handedness of the organic self-assemblies was controlled by the chirality of the phenylalanine at the terminals. Coiled 4,4'-biphenylene bridged polybissilsesquioxane tubular nanoribbons were prepared using the organic self-assemblies as the templates. The circular dichroism spectra indicated that the biphenylene rings preferred to twist in one-handedness within the walls of the samples. After carbonization and removal of silica, single-handed coiled carbonaceous tubular nanoribbons were obtained. The Raman spectra indicated that the carbon was amorphous. The diffuse reflectance circular dichroism spectra indicated the tubular carbonaceous nanoribbons exhibited optical activity.

Active control of chirality in nonlinear metamaterials

International Nuclear Information System (INIS)

Zhu, Yu; Chai, Zhen; Yang, Hong; Hu, Xiaoyong; Gong, Qihuang

2015-01-01

An all-optical tunabe chirality is realized in a photonic metamaterial, the metamolecule of which consists of a nonlinear nano-Au:polycrystalline indium-tin oxide layer sandwiched between two L-shaped gold nano-antennas twisted 90° with each other. The maximum circular dichroism reached 30%. Under excitation of a 40 kW/cm 2 weak pump light, the peak in the circular dichroism shifts 45 nm in the short-wavelength direction. An ultrafast response time of 35 ps is maintained. This work not only opens up the possibility for the realization of ultralow-power and ultrafast all-optical tunable chirality but also offers a way to construct ultrahigh-speed on-chip biochemical sensors

How to Assess Product Performance in the Circular Economy? Proposed Requirements for the Design of a Circularity Measurement Framework

OpenAIRE

Saidani , Michael; YANNOU , Bernard; Leroy , Yann; Cluzel , François

2017-01-01

International audience; Assessing product circularity performance is not straightforward. Meanwhile, it gains increasingly importance for businesses and industrial practitioners who are willing to effectively take benefits from circular economy promises. Thus, providing methods and tools to evaluate then enhance product performance—in the light of circular economy—becomes a significant but still barely addressed topic. Following a joint agreement on the need to measure product circularity per...

Enantiomeric Mixtures in Natural Product Chemistry: Separation and Absolute Configuration Assignment.

Science.gov (United States)

N L Batista, Andrea; M Dos Santos, Fernando; Batista, João M; Cass, Quezia B

2018-02-23

Chiral natural product molecules are generally assumed to be biosynthesized in an enantiomerically pure or enriched fashion. Nevertheless, a significant amount of racemates or enantiomerically enriched mixtures has been reported from natural sources. This number is estimated to be even larger since the enantiomeric purity of secondary metabolites is rarely checked in the natural product isolation pipeline. This latter fact may have drastic effects on the evaluation of the biological activity of chiral natural products. A second bottleneck is the determination of their absolute configurations. Despite the widespread use of optical rotation and electronic circular dichroism, most of the stereochemical assignments are based on empirical correlations with similar compounds reported in the literature. As an alternative, the combination of vibrational circular dichroism and quantum chemical calculations has emerged as a powerful and reliable tool for both conformational and configurational analysis of natural products, even for those lacking UV-Vis chromophores. In this review, we aim to provide the reader with a critical overview of the occurrence of enantiomeric mixtures of secondary metabolites in nature as well the best practices for their detection, enantioselective separation using liquid chromatography, and determination of absolute configuration by means of vibrational circular dichroism and density functional theory calculations.

Size dependent magnetic and magneto-optical properties of Ni{sub 0.2}Zn{sub 0.8}Fe{sub 2}O{sub 4} nanoparticles

Energy Technology Data Exchange (ETDEWEB)

Li, Oksana A., E-mail: log85@mail.ru [Department of Applied Physics, National Pingtung University, Pingtung 90003, Taiwan (China); Siberian Federal University, Krasnoyarsk 660041 (Russian Federation); Lin, Chun-Rong, E-mail: crlin@mail.nptu.edu.tw [Department of Applied Physics, National Pingtung University, Pingtung 90003, Taiwan (China); Chen, Hung-Yi; Hsu, Hua-Shu [Department of Applied Physics, National Pingtung University, Pingtung 90003, Taiwan (China); Shih, Kun-Yauh [Department of Applied Chemistry, National Pingtung University, Pingtung 90003, Taiwan (China); Edelman, Irina S. [L.V. Kirensky Institute of Physics, SB RAS, Krasnoyarsk 660036 (Russian Federation); Wu, Kai-Wun; Tseng, Yaw-Teng [Department of Applied Physics, National Pingtung University, Pingtung 90003, Taiwan (China); Ovchinnikov, Sergey G. [Siberian Federal University, Krasnoyarsk 660041 (Russian Federation); L.V. Kirensky Institute of Physics, SB RAS, Krasnoyarsk 660036 (Russian Federation); Lee, Jiann-Shing [Department of Applied Physics, National Pingtung University, Pingtung 90003, Taiwan (China)

2016-06-15

Ni{sub 0.2}Zn{sub 0.8}Fe{sub 2}O{sub 4} spinel nanoparticles have been synthesized by combustion method. Average particles size varies from 15.5 to 50.0 nm depending on annealing temperature. Correlations between particles size and magnetic and magneto-optical properties are investigated. Magnetization dependences on temperature and external magnetic field correspond to the sum of paramagnetic and superparamagnetic response. Critical size of single-domain transition is found to be 15.9 nm. Magnetic circular dichroism (MCD) studies of nickel zinc spinel are presented here for the first time. The features in magnetic circular dichroism spectrum are assigned to the one-ion d–d transitions in Fe{sup 3+} and Ni{sup 2+} ions, as well to the intersublattice and intervalence charge transfer transitions. The MCD spectrum rearrangement was revealed with the change of the nanoparticles size. - Highlights: • Ni{sub 0.2}Zn{sub 0.8}Fe{sub 2}O{sub 4} nanoparticles were synthesized by combustion method. • Structure and magnetic properties are studied. • Magnetic circular dichroism (MCD) of nickel zinc spinel was measured for the first time. • The MCD spectrum rearrangement was revealed with the change of the nanoparticles size.

Observation of magnetooptical effects in several high Tc superconductors

International Nuclear Information System (INIS)

Dillon, J.F. Jr; Lyons, K.B.

1992-01-01

Recent so called 'anyon' theories of high temperature superconductivity in layer structure materials suggested that at some temperature T TP ≥T c there is a symmetry breaking transition below which these materials may be in either of two distinct states related to each other by time reversal. The study of magneto-optical effects in superconductors reviewed here was undertaken to explore time reversal symmetry of these materials. Using novel technique with rotating λ/2 plate at 525 nm, 'circular dichroism' was observed on reflection from epitaxial films and single crystals of cuprate superconductor with layer structures. The onset of dichroism was at temperatures of ∼ 180K to ∼ 300K. These results appear to support the 'anyon' theories. However, circular dichroism was also seen in films and single crystals of bismuthate superconductors with cubic structure, to which the theories seem inapplicable. In sharp contrast, Spielman et al., at Stanford in a very sensitive experiment at 1060 nm have seen no evidence of non-reciprocal circular birefringence in epitaxial cuprate superconducting films. Weber et al. at Dortmund have recently reported the observation at 633 nm of non-reciprocal magneto-optical effects on single crystals of cuprate superconductors, but none on films. (author). 15 refs., 5 figs

Computational simulations of hydrogen circular migration in protonated acetylene induced by circularly polarized light

Energy Technology Data Exchange (ETDEWEB)

Shi, Xuetao; Li, Wen; Schlegel, H. Bernhard, E-mail: hbs@chem.wayne.edu [Department of Chemistry, Wayne State University, Detroit, Michigan 48202 (United States)

2016-08-28

The hydrogens in protonated acetylene are very mobile and can easily migrate around the C{sub 2} core by moving between classical and non-classical structures of the cation. The lowest energy structure is the T-shaped, non-classical cation with a hydrogen bridging the two carbons. Conversion to the classical H{sub 2}CCH{sup +} ion requires only 4 kcal/mol. The effect of circularly polarized light on the migration of hydrogens in oriented C{sub 2}H{sub 3}{sup +} has been simulated by Born-Oppenheimer molecular dynamics. Classical trajectory calculations were carried out with the M062X/6-311+G(3df,2pd) level of theory using linearly and circularly polarized 32 cycle 7 μm cosine squared pulses with peak intensity of 5.6 × 10{sup 13} W/cm{sup 2} and 3.15 × 10{sup 13} W/cm{sup 2}, respectively. These linearly and circularly polarized pulses transfer similar amounts of energy and total angular momentum to C{sub 2}H{sub 3}{sup +}. The average angular momentum vectors of the three hydrogens show opposite directions of rotation for right and left circularly polarized light, but no directional preference for linearly polarized light. This difference results in an appreciable amount of angular displacement of the three hydrogens relative to the C{sub 2} core for circularly polarized light, but only an insignificant amount for linearly polarized light. Over the course of the simulation with circularly polarized light, this corresponds to a propeller-like motion of the three hydrogens around the C{sub 2} core of protonated acetylene.

Circular Updates

Data.gov (United States)

National Oceanic and Atmospheric Administration, Department of Commerce — Circular Updates are periodic sequentially numbered instructions to debriefing staff and observers informing them of changes or additions to scientific and specimen...

Circular RNAs as Promising Biomarkers: A mini-review

Directory of Open Access Journals (Sweden)

Nadiah Abu

2016-08-01

Full Text Available The interest in circular RNAs has resurfaced in the past few years. What was considered as junk for nearly two decades is now one of the most interesting molecules. Circular RNAs are non-coding RNAs that are formed by back-splicing events and have covalently closed loops with no poly-adenylated tails. The regulation of circular RNAs is distinctive and they are selectively abundant in different types of tissues. Based on the current knowledge of circular RNAs, these molecules have the potential to be the next big thing especially as biomarkers for different diseases. This mini-review attempts to concisely look at the biology of circular RNAs, the putative functional activities, the prevalence of circular RNAs, and the possible role of circular RNA as biomarkers for diagnosis or measuring drug response.

Broadband Circularly Polarized Slot Antenna Loaded by a Multiple-Circular-Sector Patch.

Science.gov (United States)

Trinh-Van, Son; Yang, Youngoo; Lee, Kang-Yoon; Hwang, Keum Cheol

2018-05-15

In this paper, a microstrip-fed broadband circularly polarized (CP) slot antenna is presented. CP operation can be attained simply by embedding an S-shaped strip. By loading with a multiple-circular-sector patch, which consists of 12 circular-sector patches with identical central angles of 30° and different radii, the 3 dB axial ratio (AR) bandwidth is significantly broadened. To validate the performance of the proposed antenna, an antenna prototype is fabricated and tested. The fabricated antenna is 54 mm × 54 mm × 0.8 mm in size. The measured -10 dB reflection and 3 dB AR bandwidths are 81.06% (1.68⁻3.97 GHz) and 70.55% (1.89⁻3.95 GHz), respectively. Within the 3 dB AR bandwidth, the measured peak gain is 3.81 dBic. Reasonable agreement is also obtained between the measured and simulated results.

Circular Business: Collaborate and Circulate : a bookreview

NARCIS (Netherlands)

Timmermans, Ratna W.; Witjes, S.|info:eu-repo/dai/nl/381088200

2016-01-01

With their book, “Circular Business: Collaborate and Circulate”, Circular Collaboration, Amersfoort, ISBN: 978-90-824902-0-6, €35, Kraaijenhagen et al. (2016) give companies practical guidance on their contribution to the development of a more circular economy by presenting a practical 10-step

Dichroism, chirality, and polarization eigenstates in Babinet nanoslot-dimer membrane metamaterials

Science.gov (United States)

Zhukovsky, Sergei V.; Chigrin, Dmitry N.; Kremers, Christian; Lavrinenko, Andrei V.

2013-11-01

We present a detailed theoretical description of the optical properties of planar metamaterials comprising a metal membrane patterned with openings (microslots) arranged in closely located couples (dimers). Using the covariant coupled-dipole approach, the effective material tensors of such a metamaterial are recovered, and contributions responsible for elliptical dichroism and optical activity are identified. Polarization conversion properties of II-shaped and V-shaped dimers are determined and explained in terms of elliptically polarized eigenmodes of the metamaterial. Good agreement with direct numerical simulations is demonstrated. The results obtained are promising for the design of thin-film frequency selective polarization shapers for terahertz waves.

Photochemical induced growth and aggregation of metal nanoparticles in diode-array spectrophotometer via excited dimethyl-sulfoxide.

Science.gov (United States)

Zidki, Tomer; Cohen, Haim; Meyerstein, Dan

2010-10-21

Ag(0) and Au(0) nanoparticles suspended in dilute aqueous solutions containing (CH(3))(2)SO are photochemically unstable. The light source of a diode-array spectrophotometer induces, within less than a minute, particle growth and aggregation. The results indicate that this process is triggered by UV light absorption by the (CH(3))(2)SO.

Symplectic methods in circular accelerators

International Nuclear Information System (INIS)

Forest, E.

1994-01-01

By now symplectic integration has been applied to many problems in classical mechanics. It is my conviction that the field of particle simulation in circular rings is ideally suited for the application of symplectic integration. In this paper, I present a short description symplectic tools in circular storage rings

76 FR 60593 - Title VI; Proposed Circular

Science.gov (United States)

2011-09-29

..., several of them related to ambiguous language in the existing Circular. The proposed Circular reorganizes... regional entity, and inclusive of public and private entities. This term is used exclusively in Chapter IV... revisions to the Title VI Circular. The section that addresses the existing requirement for a Language...

Calculations of magnetic x-ray dichroism in the 3d absorption spectra of rare-earth compounds

NARCIS (Netherlands)

GOEDKOOP, JB; THOLE, BT; VANDERLAAN, G; SAWATZKY, GA; DEGROOT, FMF; FUGGLE, JC; de Groot, Frank|info:eu-repo/dai/nl/08747610X

1988-01-01

We present atomic calculations for the recently discovered magnetic x-ray dichroism (MXD) displayed by the 3d x-ray-absorption spectra of rare-earth compounds. The spectral shapes expected at T=0 K for linear polarization parallel and normal to the local magnetic field is given, together with the

Development of a low-cost NIR instrument for minced meat analysis: Part 1 - Spectrophotometer and sample presentations

Science.gov (United States)

The feasibility of using a compact, low-cost NIR spectrophotometer to predict moisture (MC) and total fat content of minced pork was demonstrated. Results were compared with those obtained using two research type instruments with high signal to noise ratio (S/N). The NIR measuring head of the compac...

High-resolution magnetic-domain imaging by Fourier transform holography at 21 nm wavelength

International Nuclear Information System (INIS)

Schaffert, Stefan; Pfau, Bastian; Günther, Christian M; Schneider, Michael; Korff Schmising, Clemens von; Eisebitt, Stefan; Geilhufe, Jan

2013-01-01

Exploiting x-ray magnetic circular dichroism at the L-edges of 3d transition metals, Fourier transform holography has become a standard technique to investigate magnetic samples with sub-100 nm spatial resolution. Here, magnetic imaging in the 21 nm wavelength regime using M-edge circular dichroism is demonstrated. Ultrafast pulses in this wavelength regime are increasingly available from both laser- and accelerator-driven soft x-ray sources. We explain the adaptations concerning sample preparation and data evaluation compared to conventional holography in the 1 nm wavelength range. We find the correction of the Fourier transform hologram to in-plane Fourier components to be critical for high-quality reconstruction and demonstrate 70 nm spatial resolution in magnetization imaging with this approach. (paper)

Solvent polarity effects on supramolecular chirality of a polyfluorene-thiophene copolymer.

Science.gov (United States)

Hirahara, Takashi; Yoshizawa-Fujita, Masahiro; Takeoka, Yuko; Rikukawa, Masahiro

2018-06-01

This study demonstrates the supramolecular chirality control of a conjugated polymer via solvent polarity. We designed and synthesized a chiral polyfluorene-thiophene copolymer having two different chiral side chains at the 9-position of the fluorene unit. Chiral cyclic and alkyl ethers with different polarities were selected as the chiral side chains. The sign of the circular dichroism spectra in the visible wavelength region was affected by the solvent system, resulting from the change of supramolecular structure. The estimation of the solubility parameter revealed that the solubility difference of the side chains contributed to the change of the circular dichroism sign, which was also observed in spin-coated films prepared from good solvents having different polarities. © 2018 Wiley Periodicals, Inc.

Cygnus X-1: Discovery of variable circular polarization

International Nuclear Information System (INIS)

Michalsky, J.J.; Swedlund, J.B.; Stokes, R.A.

1975-01-01

HDE 226868, the optical counterpart of Cyg X-1, has been observed for circular polarization during 1974. Observations in five colors suggest that circular polarization results from an interstellar effect. Measurements of the blue polarization reveal circular polarization variations synchronous with the 5)./sub /6 orbital period. The circular polarization variation appears to be similar to the blue intensity variation

A furnace and temperature controller for optical absorption studies with a spectrophotometer

International Nuclear Information System (INIS)

Mariani Rogat, F.

1975-01-01

The design and main features of a furnace with a temperature controller and programmer are shown. This system allows to measure the optical absorption spectrum of a sample from room temperature to 400 deg C, in a double beam spectrophotometer Perkin Elmer 350. The sample temperature can be linearly increased at different heating rates between 4 and 38 deg C/min. The temperature ramp can be stopped at any desired point and the sample temperature shall be stabilized in less than one minute. This temperature shall be kept constant within 0.5 deg C for hours. The sample is heated in vacuum. (author)

Sensitivity of digital dental photo CIE L*a*b* analysis compared to spectrophotometer clinical assessments over 6 months.

Science.gov (United States)

Sluzker, Ariel; Knösel, Michael; Athanasiou, Athanasios E

2011-10-01

To assess the sensitivity of digital dental photo CIE L*a*b* analysis compared to clinical spectrophotometer assessments over 6 months. CIE L*a*b* values for the upper right central incisors of 14 predoctoral dental students subjected to certain color-relevant exclusion criteria were recorded at baseline (T0), after 6 months (T1), and 1 week later (T2), using (Method 1) a spectrophotometer and (Method 2) a method of digital photo analysis. Statistical analysis of color and lightness data between both methods and time points were assessed using the Shapiro-Wilk test, Pearson's correlation coefficient (r), Dahlberg's formula for method error calculation, and paired samples t-tests, adopting a level of significance alpha = 0.05. Between T0 - T1, the spectrophotometer recorded significant changes in lightness (75.51 > 77.75) and color values (a*: 3.25 > 2.38; b*: 18.47 > 17.31), whereas significant changes with Method 2 were only seen for b* (21.51 > 20.57). No significant changes for overall color and lightness changes deltaE to deltaE2 were found for either of the methods. The error of the method (T1-T2) and corresponding correlation coefficients r for values L*a*b* were found to be 1.44 / 0.43 / 0.62 (r: 0.69; P = 0.007/0.64; P = 0.14/0.9; P < 0.001) for Method 1 and 0.97/0.67/1.25 (r : 0.87; P < 0.001/0.63; P = 0.17/0.57, P = 0.04) for Method 2, respectively.

Early results from the Far Infrared Absolute Spectrophotometer (FIRAS)

Science.gov (United States)

Mather, J. C.; Cheng, E. S.; Shafer, R. A.; Eplee, R. E.; Isaacman, R. B.; Fixsen, D. J.; Read, S. M.; Meyer, S. S.; Weiss, R.; Wright, E. L.

1991-01-01

The Far Infrared Absolute Spectrophotometer (FIRAS) on the Cosmic Background Explorer (COBE) mapped 98 percent of the sky, 60 percent of it twice, before the liquid helium coolant was exhausted. The FIRAS covers the frequency region from 1 to 100/cm with a 7 deg angular resolution. The spectral resolution is 0.2/cm for frequencies less than 20/cm and 0.8/cm for higher frequencies. Preliminary results include: a limit on the deviations from a Planck curve of 1 percent of the peak brightness from 1 to 20/cm, a temperature of 2.735 +/- 0.06 K, a limit on the Comptonization parameter y of 0.001, on the chemical potential parameter mu of 0.01, a strong limit on the existence of a hot smooth intergalactic medium, and a confirmation that the dipole anisotropy spectrum is that of a Doppler shifted blackbody.

Imaging differential polarization microscope with electronic readout

International Nuclear Information System (INIS)

Mickols, W.; Tinoco, I.; Katz, J.E.; Maestre, M.F.; Bustamante, C.

1985-01-01

A differential polarization microscope forms two images: one of the transmitted intensity and the other due to the change in intensity between images formed when different polarizations of light are used. The interpretation of these images for linear dichroism and circular dichroism are described. The design constraints on the data acquisition systems and the polarization modulation are described. The advantage of imaging several biological systems which contain optically anisotropic structures are described

A physico-chemical study of some areas of fundamental significance to biophysics

International Nuclear Information System (INIS)

McGlynn, S.P.; Kumar, D.

1992-01-01

This report discusses the following topics: Radiation signatures; photoelectron spectroscopy of biologically active molecules; laser optogalvanic effect; magnetic circular dichroism; photochemistry of halogenated molecules; and density effects on high-n rydbergs

Development pattern of circular economy in Jiangsu coastland

OpenAIRE

Wang, Liang

2009-01-01

Circular economy is an effective development pattern to balance economic growth, social development and environmental protection. Based on apprehending the connotation of circular economy, this paper fully considers and studies on the future trends in this area according to the theory of circular economy and the empirical circumstances of Jiangsu Coastland. This paper also discusses the circular economy development pattern adopted by Jiangsu coastland during economic and social development fr...

Total and Differential Efficiencies for a Circular Detector Viewing a Circular Radiator of Finite Thickness

Energy Technology Data Exchange (ETDEWEB)

Lauber, A; Tollander, B

1967-08-15

Total and differential detection efficiencies have been computed for a circular detector viewing a circular radiator of finite thickness. Isotropic, cosines and n-p scattering angular emission distributions of the radiated particles are considered. Tables are given for the total efficiencies as well as for the differential efficiencies in the n-p scattering case.

Circular codes revisited: a statistical approach.

Science.gov (United States)

Gonzalez, D L; Giannerini, S; Rosa, R

2011-04-21

In 1996 Arquès and Michel [1996. A complementary circular code in the protein coding genes. J. Theor. Biol. 182, 45-58] discovered the existence of a common circular code in eukaryote and prokaryote genomes. Since then, circular code theory has provoked great interest and underwent a rapid development. In this paper we discuss some theoretical issues related to the synchronization properties of coding sequences and circular codes with particular emphasis on the problem of retrieval and maintenance of the reading frame. Motivated by the theoretical discussion, we adopt a rigorous statistical approach in order to try to answer different questions. First, we investigate the covering capability of the whole class of 216 self-complementary, C(3) maximal codes with respect to a large set of coding sequences. The results indicate that, on average, the code proposed by Arquès and Michel has the best covering capability but, still, there exists a great variability among sequences. Second, we focus on such code and explore the role played by the proportion of the bases by means of a hierarchy of permutation tests. The results show the existence of a sort of optimization mechanism such that coding sequences are tailored as to maximize or minimize the coverage of circular codes on specific reading frames. Such optimization clearly relates the function of circular codes with reading frame synchronization. Copyright © 2011 Elsevier Ltd. All rights reserved.

Building a Circular Future

DEFF Research Database (Denmark)

Merrild, Heidi

2016-01-01

Natural resources are scarce and construction accounts for 40 percent of the material and energy consumption in Europe. This means that a switch to a circular future is necessary. ’Building a Circular Future’ maps out where we are, where we are going, and what is needed for this conversion to take...... on the project’s strategies. The financial result is a profit of DKK 35 million on the structure alone in the demolition of a building built for the cost of DKK 860 million. The total potential for the whole building, calculated in projected material prices, is estimated to be up to 16% of the total construction...... of the circular strategies is not only in the future. Increased flexibility, optimized operation and maintenance, as well as a healthier building, is low-hanging fruit that can be harvested today. The project’s principles can be implemented in industrialized construction in a large scale today. That is proven...

ADMINISTRATIVE CIRCULARS

CERN Multimedia

Division des ressources humaines

2000-01-01

N° 2 (Rev. 1) - March 2000Guidelines and procedures concerning recruitment and probation period of staff membersN° 9 (Rev. 2) - March 2000Staff members contractsN° 16 (Rev. 2) - January 2000TrainingN° 30 (Rev. 1) - January 2000Indemnities and reimbursements upon taking up appointment and termination of contractN° 32 - February 2000Principles and procedures governing complaints of harassmentThese circular have been amended (No 2, N° 9, N° 16 and N° 30) or drawn up (N° 32).Copies are available in the Divisional Secretariats.Note:\tAdministrative and operational circulars, as well as the lists of those in force, are available for consultation in the server SRV4_Home in the Appletalk zone NOVELL (as GUEST or using your Novell username and password), volume PE Division Data Disk.The Word files are available in the folder COM, folder Public, folder ADM.CIRC.docHuman Resources DivisionTel. 74128

Stabilisation of Na,K-ATPase structure by the cardiotonic steroid ouabain

International Nuclear Information System (INIS)

Miles, Andrew J.; Fedosova, Natalya U.; Hoffmann, Søren V.; Wallace, B.A.; Esmann, Mikael

2013-01-01

Highlights: •Ouabain binding to pig and shark Na,K-ATPase enhances thermal stability. •Ouabain stabilises both membrane-bound and solubilised Na,K-ATPase. •Synchrotron radiation circular dichroism is used for structure determination. •Secondary structure in general is not affected by ouabain binding. •Stabilisation is due to re-arrangement of tertiary structure. -- Abstract: Cardiotonic steroids such as ouabain bind with high affinity to the membrane-bound cation-transporting P-type Na,K-ATPase, leading to complete inhibition of the enzyme. Using synchrotron radiation circular dichroism spectroscopy we show that the enzyme-ouabain complex is less susceptible to thermal denaturation (unfolding) than the ouabain-free enzyme, and this protection is observed with Na,K-ATPase purified from pig kidney as well as from shark rectal glands. It is also shown that detergent-solubilised preparations of Na,K-ATPase are stabilised by ouabain, which could account for the successful crystallisation of Na,K-ATPase in the ouabain-bound form. The secondary structure is not significantly affected by the binding of ouabain. Ouabain appears however, to induce a reorganization of the tertiary structure towards a more compact protein structure which is less prone to unfolding; recent crystal structures of the two enzymes are consistent with this interpretation. These circular dichroism spectroscopic studies in solution therefore provide complementary information to that provided by crystallography

Stabilisation of Na,K-ATPase structure by the cardiotonic steroid ouabain

Energy Technology Data Exchange (ETDEWEB)

Miles, Andrew J. [Institute of Structural and Molecular Biology, Birkbeck College, University of London, London WC1E 7HX (United Kingdom); Fedosova, Natalya U. [Department of Biomedicine, Aarhus University, DK-8000 Aarhus (Denmark); Hoffmann, Søren V. [ISA, Department of Physics and Astronomy, Aarhus University, DK-8000 Aarhus (Denmark); Wallace, B.A. [Institute of Structural and Molecular Biology, Birkbeck College, University of London, London WC1E 7HX (United Kingdom); Esmann, Mikael, E-mail: me@biophys.au.dk [Department of Biomedicine, Aarhus University, DK-8000 Aarhus (Denmark)

2013-05-31

Highlights: •Ouabain binding to pig and shark Na,K-ATPase enhances thermal stability. •Ouabain stabilises both membrane-bound and solubilised Na,K-ATPase. •Synchrotron radiation circular dichroism is used for structure determination. •Secondary structure in general is not affected by ouabain binding. •Stabilisation is due to re-arrangement of tertiary structure. -- Abstract: Cardiotonic steroids such as ouabain bind with high affinity to the membrane-bound cation-transporting P-type Na,K-ATPase, leading to complete inhibition of the enzyme. Using synchrotron radiation circular dichroism spectroscopy we show that the enzyme-ouabain complex is less susceptible to thermal denaturation (unfolding) than the ouabain-free enzyme, and this protection is observed with Na,K-ATPase purified from pig kidney as well as from shark rectal glands. It is also shown that detergent-solubilised preparations of Na,K-ATPase are stabilised by ouabain, which could account for the successful crystallisation of Na,K-ATPase in the ouabain-bound form. The secondary structure is not significantly affected by the binding of ouabain. Ouabain appears however, to induce a reorganization of the tertiary structure towards a more compact protein structure which is less prone to unfolding; recent crystal structures of the two enzymes are consistent with this interpretation. These circular dichroism spectroscopic studies in solution therefore provide complementary information to that provided by crystallography.

Chirality induction and protonation-induced molecular motions in helical molecular strands.

Science.gov (United States)

Kolomiets, Elena; Berl, Volker; Lehn, Jean-Marie

2007-01-01

The long oligopyridinedicarboxamide strand 9, containing 15 heterocyclic rings has been synthesized and its helical structure determined by X-ray crystallography. It was shown that the shorter analogue 6 displays induced circular dichroism and amplification of induced chirality upon dissolution in an optically active solvent, diethyl-L-tartrate. A novel class of helical foldamers was prepared, strands 14-16, based on two oligopyridine carboxamide segments linked through a L-tartaric acid derived spacer. These tartro strands display internal chirality induction as well as chirality amplification. NMR spectroscopy (on 8 and 9) and circular dichroism (on 16) studies show that the oligopyridine carboxamide strands undergo reversible unfolding/folding upon protonation. The protonation-induced unfolding has been confirmed by X-ray crystallographic determination of the molecular structure of the extended protonated heptameric form 8(+). The molecular-scale mechano-chemical motions of the protonation-induced structural switching consist of a change of the length of the molecule, from 6 angstroms (6, coiled form) to 29 angstroms (8(+), uncoiled form) for the heptamer and from 12.5 angstroms (9, coiled form, X-ray structure) to 57 angstroms (9(+), uncoiled form, from modeling) for the pentadecamer. Similar unfolding/folding motional processes take place in the L-tartro strands 15 and 16 upon protonation/deprotonation, with loss of helicity-induced circular dichroism on unfolding as shown for the protonated form 16(+).

Perceptions of Circular Business Models in SMEs

Directory of Open Access Journals (Sweden)

Sebastian-Ion Ceptureanu

2018-05-01

Full Text Available Testing circular economy business models is crucial in understanding Circular Economy features across various industries. This paper analyses Circular Economy perceptions in Romanian SMEs by investigating entrepreneurs from PVC joinery industry. Using a multidimensional framework, ReSOLVE, as a conceptual model, and Lewandowski systematization, we measured 6 business actions and their relations with Value creation. The results of our survey can be described as mixed. Of the 6 business actions of ReSOLVE framework, for half of them (Regenerate, Optimize and Exchange we can definitely conclude that these are correlated with Circular Economy in terms of Value Creation, while for a fourth there are variables significantly correlated without being able to conclude its overall contribution in terms of Value creation. Our empirical investigation contributes to literature development on Circular Economy research in SMEs and a step forward to shape future research initiatives.

Agreement between digital image analysis and clinical spectrophotometer in CIEL*C*h° coordinate differences and total color difference (ΔE) measurements of dental ceramic shade tabs.

Science.gov (United States)

Farah, Ra'fat I

2016-01-01

The objectives of this in vitro study were: 1) to test the agreement among color coordinate differences and total color difference (ΔL*, ΔC*, Δh°, and ΔE) measurements obtained by digital image analysis (DIA) and spectrophotometer, and 2) to test the reliability of each method for obtaining color differences. A digital camera was used to record standardized images of each of the 15 shade tabs from the IPS e.max shade guide placed edge-to-edge in a phantom head with a reference shade tab. The images were analyzed using image-editing software (Adobe Photoshop) to obtain the color differences between the middle area of each test shade tab and the corresponding area of the reference tab. The color differences for the same shade tab areas were also measured using a spectrophotometer. To assess the reliability, measurements for the 15 shade tabs were repeated twice using the two methods. The Intraclass Correlation Coefficient (ICC) and the Dahlberg index were used to calculate agreement and reliability. The total agreement of the two methods for measuring ΔL*, ΔC*, Δh°, and ΔE, according to the ICC, exceeded 0.82. The Dahlberg indices for ΔL* and ΔE were 2.18 and 2.98, respectively. For the reliability calculation, the ICCs for the DIA and the spectrophotometer ΔE were 0.91 and 0.94, respectively. High agreement was obtained between the DIA and spectrophotometer results for the ΔL*, ΔC*, Δh°, and ΔE measurements. Further, the reliability of the measurements for the spectrophotometer was slightly higher than the reliability of all measurements in the DIA.

Localization of CO2 Leakage from a Circular Hole on a Flat-Surface Structure Using a Circular Acoustic Emission Sensor Array

Directory of Open Access Journals (Sweden)

Xiwang Cui

2016-11-01

Full Text Available Leak localization is essential for the safety and maintenance of storage vessels. This study proposes a novel circular acoustic emission sensor array to realize the continuous CO2 leak localization from a circular hole on the surface of a large storage vessel in a carbon capture and storage system. Advantages of the proposed array are analyzed and compared with the common sparse arrays. Experiments were carried out on a laboratory-scale stainless steel plate and leak signals were obtained from a circular hole in the center of this flat-surface structure. In order to reduce the influence of the ambient noise and dispersion of the acoustic wave on the localization accuracy, ensemble empirical mode decomposition is deployed to extract the useful leak signal. The time differences between the signals from the adjacent sensors in the array are calculated through correlation signal processing before estimating the corresponding distance differences between the sensors. A hyperbolic positioning algorithm is used to identify the location of the circular leak hole. Results show that the circular sensor array has very good directivity toward the circular leak hole. Furthermore, an optimized method is proposed by changing the position of the circular sensor array on the flat-surface structure or adding another circular sensor array to identify the direction of the circular leak hole. Experiential results obtained on a 100 cm × 100 cm stainless steel plate demonstrate that the full-scale error in the leak localization is within 0.6%.

Self-complementary circular codes in coding theory.

Science.gov (United States)

Fimmel, Elena; Michel, Christian J; Starman, Martin; Strüngmann, Lutz

2018-04-01

Self-complementary circular codes are involved in pairing genetic processes. A maximal [Formula: see text] self-complementary circular code X of trinucleotides was identified in genes of bacteria, archaea, eukaryotes, plasmids and viruses (Michel in Life 7(20):1-16 2017, J Theor Biol 380:156-177, 2015; Arquès and Michel in J Theor Biol 182:45-58 1996). In this paper, self-complementary circular codes are investigated using the graph theory approach recently formulated in Fimmel et al. (Philos Trans R Soc A 374:20150058, 2016). A directed graph [Formula: see text] associated with any code X mirrors the properties of the code. In the present paper, we demonstrate a necessary condition for the self-complementarity of an arbitrary code X in terms of the graph theory. The same condition has been proven to be sufficient for codes which are circular and of large size [Formula: see text] trinucleotides, in particular for maximal circular codes ([Formula: see text] trinucleotides). For codes of small-size [Formula: see text] trinucleotides, some very rare counterexamples have been constructed. Furthermore, the length and the structure of the longest paths in the graphs associated with the self-complementary circular codes are investigated. It has been proven that the longest paths in such graphs determine the reading frame for the self-complementary circular codes. By applying this result, the reading frame in any arbitrary sequence of trinucleotides is retrieved after at most 15 nucleotides, i.e., 5 consecutive trinucleotides, from the circular code X identified in genes. Thus, an X motif of a length of at least 15 nucleotides in an arbitrary sequence of trinucleotides (not necessarily all of them belonging to X) uniquely defines the reading (correct) frame, an important criterion for analyzing the X motifs in genes in the future.

A product design framework for a circular economy

NARCIS (Netherlands)

Van den Berg, M.R.; Bakker, C.A.

2015-01-01

The paper provides a circular economy framework from a product design perspective with tools to aid product designers in applying circular product design in practice. Design research for circular economy has so far mainly been limited to referring to existing fields of research such as design for

Structural characterization of chiral molecules using vibrational circular dichroism spectroscopy

DEFF Research Database (Denmark)

Lassen, Peter Rygaard

2006-01-01

comparison of experimental and calculated spectra. Theoretical structures of the sample molecules were constructed and optimized using molecular mechanical force fields followed by the quantum mechanical method density functional theory (DFT). Calculations of IR absorption and VCD spectra were then carried...... out using the same DFT methods. Here, VCD has the advantage over CD that time-independent DFT calculations are sufficient. During the course of this project, the above methodology has been applied to a range of molecules. Some of them (nyasol, curcuphenol dimers and ginkgolide) are purely organic...... or as flexible as the curcuphenol dimer with 11 variable dihedral angles. This illustrates the capabilities of the method, which are primarily limited by the duration of DFT calculations. In the case of metal complexes, they have only recently become within reach of DFT, which opens new possibilities...

Zernike vs. Bessel circular functions in visual optics.

Science.gov (United States)

Trevino, Juan P; Gómez-Correa, Jesus E; Iskander, D Robert; Chávez-Cerda, Sabino

2013-07-01

We propose the Bessel Circular Functions as alternatives of the Zernike Circle Polynomials to represent relevant circular ophthalmic surfaces. We assess the fitting capabilities of the orthogonal Bessel Circular Functions by comparing them to Zernike Circle Polynomials for approximating a variety of computationally generated surfaces which can represent ophthalmic surfaces. The Bessel Circular Functions showed better modelling capabilities for surfaces with abrupt variations such as the anterior eye surface at the limbus region, and influence functions. From our studies we find that the Bessel Circular Functions can be more suitable for studying particular features of post surgical corneal surfaces. We show that given their boundary conditions and free oscillating properties, the Bessel Circular Functions are an alternative for representing specific wavefronts and can be better than the Zernike Circle Polynomials for some important cases of corneal surfaces, influence functions and the complete anterior corneal surface. © 2013 The Authors Ophthalmic & Physiological Optics © 2013 The College of Optometrists.

SphinX soft X-ray spectrophotometer: Science objectives, design and performance

Science.gov (United States)

Gburek, S.; Sylwester, J.; Kowalinski, M.; Bakala, J.; Kordylewski, Z.; Podgorski, P.; Plocieniak, S.; Siarkowski, M.; Sylwester, B.; Trzebinski, W.; Kuzin, S. V.; Pertsov, A. A.; Kotov, Yu. D.; Farnik, F.; Reale, F.; Phillips, K. J. H.

2011-06-01

The goals and construction details of a new design Polish-led X-ray spectrophotometer are described. The instrument is aimed to observe emission from entire solar corona and is placed as a separate block within the Russian TESIS X- and EUV complex aboard the CORONAS-PHOTON solar orbiting observatory. SphinX uses silicon PIN diode detectors for high time resolution measurements of the solar spectra in the range 0.8-15 keV. Its spectral resolution allows for discerning more than hundred separate energy bands in this range. The instrument dynamic range extends two orders of magnitude below and above these representative for GOES. The relative and absolute accuracy of spectral measurements is expected to be better than few percent, as follows from extensive ground laboratory calibrations.

Neolignan and phenylpropanoid compounds from the fruits of Illicium simonsii Maxim.

Science.gov (United States)

Zhuang, Peng-Yu; Chen, Ming-Hua; Wang, Ya-Nan; Wang, Xiao-Xia; Feng, Ya-Jing; Zhang, Dan-Yang

2018-01-04

One new sesqui-neolignan compound, namely, sesqui-illisimonan A (1), one new neolignan, illisimonan A (2), and one new phenylpropanoid compound, illisimoid A (3) were isolated from the fruits of Illicium simonsii Maxim. The structures and absolute configurations of these compounds were determined by extensive spectroscopic, including NMR, circular dichroism and calculated electronic circular dichroism methods. The antioxidant activities of compounds 1-3 were also evaluated. Vitamin E was selected as the positive control (IC 50  = 49.73 ± 0.88 μM). Compounds 1 and 2 exhibited in vitro antioxidant activity with an IC 50 value of 55.76 ± 1.30 and 59.36 ± 0.50 μM, respectively. However, the compound 3 didn't show obvious antioxidant activity.

Tracking of protein folding by chiral spectroscopic methods

Czech Academy of Sciences Publication Activity Database

Krupová, Monika; Andrushchenko, Valery; Bouř, Petr

2016-01-01

Roč. 23, č. 1 (2016), s. 36 ISSN 1211-5894. [Discussions in Structural Molecular Biology /14./. 17.03.2016-19.03.2016, Nové Hrady] R&D Projects: GA ČR(CZ) GA16-04902S; GA ČR GA15-09072S Institutional support: RVO:61388963 Keywords : proteins * fibrils * lanthanides * vibrational circular dichroism * circularly polarised luminescence Subject RIV: CF - Physical ; Theoretical Chemistry

Information circulars

International Nuclear Information System (INIS)

1989-04-01

The document summarizes the Information Circulars published by the IAEA under the symbol INFCIRC/ for the purpose of bringing matters of general interest to the attention of all Members of the Agency. A complete list of INFCIRCs in numerical order with their titles is given in the Annex

Birefringence and dichroism of poly(vinyl-alcohol) foils containing phthalazinium ylids

Science.gov (United States)

Rogojanu, Alina; Dascalu, Carmen Felicia; Zelinschi, Beatrice Carmen; Caprosu, Maria; Dorohoi, Dana Ortansa

2011-10-01

Pure and colored with phthalazinium ylids poly(vinyl-alcohol) (PVA) foils were stretched under gentile heating. The birefringence of the thin foils was determined with a Babinet compensator standardized for yellow radiation of a Sodium lamp. The determined birefringence of the colored PVA foils is higher than that of the pure PVA foils. This fact indicates that the phthalazinium ylids facilitate the increase in the anisotropy of the stretched foils. The visible absorption electronic band of phthalazinium ylids was used to estimate the dichroic ratio and the degree of order of the ylid molecules in the stretched PVA foils. An increase in dichroism and birefringence with the degree of stretching has been evidenced for uncolored and colored PVA foils.

On the interaction between [Ru(NH3)(6)](3+) and the G-quadruplex forming thrombin binding aptamer sequence

Czech Academy of Sciences Publication Activity Database

De Rache, A.; Doneux, T.; Kejnovská, Iva; Buess-Herman, C.

2013-01-01

Roč. 126, SEP 2013 (2013), s. 84-90 ISSN 0162-0134 Institutional support: RVO:68081707 Keywords : SELF-ASSEMBLED MONOLAYERS * DNA-MODIFIED SURFACES * CIRCULAR-DICHROISM Subject RIV: BO - Biophysics Impact factor: 3.274, year: 2013