Journal of Raman Spectroscopy

Cover image for Vol. 44 Issue 6

June 2013

Volume 44, Issue 6

Pages 795–938

  1. Rapid communication

    1. Top of page
    2. Rapid communication
    3. Research articles
    1. Optofluidic Raman sensor for simultaneous detection of the toxicity and quality of alcoholic beverages (pages 795–797)

      Praveen C. Ashok, Bavishna B. Praveen and Kishan Dholakia

      Version of Record online: 29 APR 2013 | DOI: 10.1002/jrs.4301

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      Use of Waveguide Confined Raman Spectroscopy-based optofluidic chip for simultaneous chemometric prediction of toxicity and quality of liquor.

  2. Research articles

    1. Top of page
    2. Rapid communication
    3. Research articles
    1. Raman spectroscopic studies of pulsed laser-induced defect evolution in graphene (pages 798–802)

      Satyaprakash Sahoo, R. Palai, Sujit K. Barik and Ram S. Katiyar

      Version of Record online: 14 MAR 2013 | DOI: 10.1002/jrs.4281

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      Raman spectra were obtained for graphene after irradiating the samples by pulsed laser. The Raman spectra of the irradiated samples show systematic changes. The evolution of these spectra for the monolayer and bilayer graphene is found to be different from each other.

    2. Influence of the buffer layer properties on the intensity of Raman scattering of graphene (pages 803–809)

      S. A. Dyakov, T. S. Perova, C. Q. Miao, Y.-H. Xie, S. A. Cherevkov and A. V. Baranov

      Version of Record online: 29 APR 2013 | DOI: 10.1002/jrs.4294

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      In this paper, a simultaneous presentation of Raman intensity of the G-band and optical contrast maps for a single layer of graphene, as a function of refractive index and buffer layer thickness is produced. This presentation enables selection of the buffer layer material in order to optimize Raman and optical microscopy imaging. The advantages of this technique, demonstrated at an excitation wavelength of 457 nm, are confirmed experimentally for two dielectric materials viz. SiO2 and Al2O3 with different refractive indices and thicknesses.

    3. Structural properties of core and surface of silica nanoparticles investigated by Raman spectroscopy (pages 810–816)

      A. Alessi, S. Agnello, G. Buscarino and F. M. Gelardi

      Version of Record online: 25 MAR 2013 | DOI: 10.1002/jrs.4292

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      Our Raman investigation on silica nanoparticles with specific surface from 380 to 50 m2g-1 (diameters from 40 to 7 nm) sheds new light on the shell model. The Raman spectrum of the core is essentially the one recorded in nanoparticles with lower specific surface, whereas the spectrum of the surface shell is essentially the one of the nanoparticles with the higher specific surface. These results evidence the differences in the structure and density of these two nanoparticle regions.

    4. Surface-enhanced Raman scattering assessment of DNA from leaf tissues adsorbed on silver colloidal nanoparticles (pages 817–822)

      C. M. Muntean, N. Leopold, A. Halmagyi and S. Valimareanu

      Version of Record online: 9 APR 2013 | DOI: 10.1002/jrs.4265

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      Seven genomic DNAs from leaf tissues of chrysanthemum (Dendranthema grandiflora Ramat.), common sundew (Drosera rotundifolia L.), edelweiss (Leontopodium alpinum Cass), Epilobium hirsutum L., Hypericum richeri ssp. transsilvanicum (Čelak) Ciocârlan, rose (Rosa x hybrida L.) and redwood (Sequoia sempervirens D. Don. Endl.), respectively, have been analyzed using surface-enhanced Raman scattering (SERS). The SERS signatures, spectroscopic band assignments and structural interpretations of these genomic DNAs are reported.

    5. Facile synthesis of gelatin-protected silver nanoparticles for SERS applications (pages 823–826)

      Changwon Lee and Peng Zhang*

      Version of Record online: 24 APR 2013 | DOI: 10.1002/jrs.4304

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      Gelatin-protected silver nanoparticles have been synthesized by a one-pot, green method for surface-enhanced Raman scattering (SERS) applications. The gelatin protection on silver nanoparticle surface helps improve its stability greatly and water dispersibility, while retaining high SERS activity of silver nanoparticles.

    6. Characteristic Raman lines of phenylalanine analyzed by a multiconformational approach (pages 827–833)

      Belén Hernández, Fernando Pflüger, Sergei G. Kruglik and Mahmoud Ghomi

      Version of Record online: 3 APR 2013 | DOI: 10.1002/jrs.4290

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      The strong modulation of electronic polarizability by six phenylalanine (Phe) modes makes them appear as intense or medium bands in the Raman spectra of peptides and proteins. Here, we attempt to get insight into these characteristic modes by the use of a multiconformational analysis of Phe clusters containing five water molecules.

    7. Structural dynamics of 4-pyrimidone in lower-lying excited States (pages 834–840)

      Ben-Feng He, Yan-Ying Zhao, Ke-Mei Pei, Hui-Gang Wang and Xu-Ming Zheng

      Version of Record online: 18 APR 2013 | DOI: 10.1002/jrs.4295

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      The structural dynamics of 4-pyrimidone in lower lying excited states were studied. The ultraviolet absorption and resonance Raman spectra are assigned. A Raman band pair at ~1667 cm−1 and ~1698 cm−1 are, respectively, assigned. A variety of NH/CH bend + C = O stretch modes marks the ESIPT reaction initiated in Franck–Condon region.

    8. A comparison of noise models in a hybrid reference spectrum and principal components analysis algorithm for Raman spectroscopy (pages 841–856)

      Dominique Van de Sompel, Ellis Garai, Cristina Zavaleta and Sanjiv Sam Gambhir

      Version of Record online: 3 MAY 2013 | DOI: 10.1002/jrs.4258

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      We compare three different noise models for use in a hybrid reference spectrum and principal components algorithm, namely an unweighted Gaussian, a Poisson, and a weighted Gaussian noise model. We demonstrate that the Poisson noise model is more accurate than the unweighted and weighted Gaussian noise models when the only signal variability is zero-mean random noise. In the presence of variations in the mean component spectra, however, modeling such variations is found to be more important to maximizing the accuracy of concentration estimates than optimizing the particular noise model used.

    9. Accurate depolarization ratio measurements for all diatomic hydrogen isotopologues (pages 857–865)

      T. M. James, M. Schlösser, S. Fischer, M. Sturm, B. Bornschein, R. J. Lewis and H. H. Telle

      Version of Record online: 22 APR 2013 | DOI: 10.1002/jrs.4283

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      The Raman depolarization ratios for a wide range of individual Q1(J”) branch lines of all diatomic hydrogen isotopologues – H2, HD, D2, HT, DT, and T2 – were measured. The experimental (‘raw’) Raman depolarization values were corrected for polarization impurities in the laser excitation beam; for the extended excitation volume; and for Raman light collection over finite solid angles. These corrected Raman depolarization ratios agree to better than 5% with theoretical values based on ab initio polarizability tensor quantities.

    10. Multivariate analysis of combined Raman and fibre-optic reflectance spectra for the identification of binder materials in simulated medieval paints (pages 866–874)

      Anuradha Pallipurath, Jonathan Skelton, Paola Ricciardi, Spike Bucklow and Stephen Elliott

      Version of Record online: 2 APR 2013 | DOI: 10.1002/jrs.4291

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      Fourier transform-Raman analysis of medieval pigment–binder compositions helps minimise problems with fluorescence from organic binding media. Principal-component analysis of these Raman spectra enables assisted classification of unknown spectra of only oil-based paints effectively. Augmenting the Raman data with fibre-optic reflectance spectra (FORS spectra) additionally allowed extension of the classification to proteinaceious and polysaccharide-based binding media, which have been previously proven difficult to classify in this manner.

    11. Fast reconstruction of Raman spectra from narrow-band measurements based on Wiener estimation (pages 875–881)

      Shuo Chen, Yi Hong Ong and Quan Liu

      Version of Record online: 29 APR 2013 | DOI: 10.1002/jrs.4293

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      We report a novel method in which the full Raman spectrum can be rapidly reconstructed from a few narrow-band measurements based on Wiener estimation. Our results indicate that the agreement between reconstructed and measured Raman spectra was excellent according to either the mean root mean square error or the classfication accuracy. Therefore, our method represents a new direction in fast Raman imaging for the investigation of fast changing phenomena.

    12. Determination and imaging of binder remnants and aggregates in historic cement stone by Raman microscopy (pages 882–891)

      Thomas Schmid and Petra Dariz

      Version of Record online: 28 APR 2013 | DOI: 10.1002/jrs.4296

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      The first application of Raman microscopic imaging for studying cementitious materials revealed the distribution of crystalline, polymorphic, and amorphous phases in Roman cement binder remnants (resolution ≈ 500 nm), the complex composition of added blast furnace slag, and the identity of pigment particles in historic artificial stone. On the basis of these results, we discuss advantages of Raman imaging over ‘point-spectroscopic’ measurements and the potential of this method to extend the arsenal of analytical tools applied to study historic building materials so far.

    13. Technical investigation of 15th and 19th century Chinese paper currencies: Fiber use and pigment identification (pages 892–898)

      Ji-long Shi and Tao Li

      Version of Record online: 18 APR 2013 | DOI: 10.1002/jrs.4297

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      Hertzberg staining suggests fiber sources from mulberry trees, ramie, paper mulberry trees in three Chinese paper currencies. Raman analysis shows red lead in da ming bao chao (1410–1435 AD) or vermilion in da qing bao chao (1859 AD) and hu bu guan piao (1854–1858 AD) as red pigment, Prussian blue in da qing bao chao and hu bu guan piao, amorphous carbon from soot as black pigment, and calcium carbonate as coating pigment or fillers in da qing bao chao.

    14. The study of the mural painting in the 12th century monastery of Santa Maria delle Cerrate (Puglia-Italy): characterization of materials and techniques used. (pages 899–904)

      Giuseppe E. De Benedetto, Daniela Fico, Eleonora Margapoti, Antonio Pennetta, Antonio Cassiano and Brizia Minerva

      Version of Record online: 9 APR 2013 | DOI: 10.1002/jrs.4298

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      As part of a multidisciplinary study on the artistic forms developed in Apulia (southern Italy), microscopic, spectroscopy and chromatography techniques were used for the study of Byzantine wall paintings of the church of Santa Maria delle Cerrate (Lecce). Materials and techniques have been identified, and the results obtained, some of which unexpected, are discussed.

    15. Raman investigation of polymorphism in 1,1,4,4-tetraphenyl-butadiene (pages 905–908)

      Alessia Bacchi, Ivano Bilotti, Aldo Brillante, Domenico Crocco, Raffaele G. Della Valle, Alberto Girlando, Matteo Masino, Paolo Pelagatti and Elisabetta Venuti

      Version of Record online: 9 APR 2013 | DOI: 10.1002/jrs.4278

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      Low wavenumber Raman spectroscopy coupled to lattice dynamics calculations allows for the characterization of crystal packing and phonons in molecular materials. The blue emitting molecule 1,1,4,4-tetraphenyl-butadiene exhibits four polymorphs, all promptly identified by the Raman investigation in the lattice phonon spectral region. The study of the high wavenumber Raman spectra shows that distinct molecular packings are linked to distinct molecular conformations. The relative thermodynamical stability of the various polymorphs can be inferred by the minimum energy calculations.

    16. In situ monitoring of styrene polymerization using Raman spectroscopy. Multi-scale approach of homogeneous and heterogeneous polymerization processes (pages 909–915)

      Nadège Brun, Itab Youssef, Marie-Claire Chevrel, David Chapron, Cornélius Schrauwen, Sandrine Hoppe, Patrice Bourson and Alain Durand

      Version of Record online: 31 MAR 2013 | DOI: 10.1002/jrs.4279

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      Free radical polymerization of styrene was monitored in situ by combining Raman spectroscopy to other experimental techniques (gravimetry and rheology). Three different processes were investigated: bulk, emulsion and miniemulsion polymerization. A complete analysis of the evolution of Raman spectrum during the course of reaction showed that a lot of information about molecular dynamics could be extracted and related to chemical phenomena. In addition, we report for the first time the coupling of Raman spectroscopy to a rheometer in order to monitor styrene bulk polymerization both at the scale of chemical bonds and at the scale of macroscopic phenomena (viscosity variation).

    17. Effect of grain size distribution on Raman analyses and the consequences for in situ planetary missions (pages 916–925)

      F. Foucher, G. Lopez-Reyes, N. Bost, F. Rull-Perez, P. Rüßmann and F. Westall

      Version of Record online: 28 APR 2013 | DOI: 10.1002/jrs.4307

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      The crushing of geological samples may lead to changes in their Raman spectrum and to a loss of their texture. The Raman laser spectrometer of the future ExoMars mission will make analyses on powder. We used minerals and rocks to study modifications induced by the crushing process using both Raman mapping on a laboratory instrument and the Raman laser spectrometer simulator.

    18. A first principles lattice dynamics and Raman spectra of the ferroelastic rutile to CaCl2 phase transition in SnO2 at high pressure (pages 926–933)

      Sanjay D. Gupta, Sanjeev K. Gupta, Prafulla K. Jha and N. N. Ovsyuk

      Version of Record online: 1 MAR 2013 | DOI: 10.1002/jrs.4277

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      We have studied the phonon dispersion curves (PDC), zone centre phonons and Raman and infrared intensities of rutile SnO2 up to pressure of 20 GPa. The ferroelastic transition from the rutile to CaCl2-type structure is confirmed. The soft mode behavior of Raman active B1g mode in the rutile structure was observed at transition pressure. We found that the results of the present calculations on PDC and the transition pressure are reproduced and compare very well with the available experimental data in contrast to previous calculations.

    19. Raman spectroscopic studies of LixSiy compounds (pages 934–938)

      Thomas Gruber, Daniel Thomas, Christian Röder, Florian Mertens and Jens Kortus

      Version of Record online: 29 APR 2013 | DOI: 10.1002/jrs.4308

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      In this work, we present experimental Raman scattering results for the crystalline lithium silicide phases Li12Si7, Li7Si3, Li13Si4, and Li21Si5/Li22Si5, which show clearly distinguishable Raman modes. The experimental results are compared with theoretical data obtained by density functional theory calculations.