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PubMed2006

Quantitative analysis of liquid formulations using FT-Raman spectroscopy and HPLC The case of diphenhydramine hydrochloride in Benadryl.

The capability of FT-Raman spectroscopy for the fast and non-destructive quantitative analysis of liquid formulations was tested and the results were compared to those obtained by HPLC. Diphenhydramine hydrochloride (DPH), the active ingredient of Benadryl, was determined in the presence of the numerous excipients of the elixir. A Raman calibration model was developed by measuring the peak intensities of different standard solutions of DPH vibration at 1003 cm(-1). Application of the calibration model on the peak intensity recorded from the as-received commercially available sample with 2.5 mg ml(-1) DPH nominal value yielded a value of 2.49+/-0.05 mg ml(-1) DPH. The reliability of this method was verified by testing it against the conventionally used HPLC. The results from both methods were in excellent agreement. The main advantage of Raman over HPLC method during routine analysis is that is considerably faster and less solvent consuming. Furthermore, Raman spectroscopy is non-destructive for the sample. On the other hand, the detection limit for Raman spectroscopy is much higher than the corresponding for the HPLC methodology.

Anti-Allergic Agents↗
PubMed1998

Chlorophyll and pheophytin derivatives in geochemical transformation pathways: a surface-enhanced resonance Raman spectroscopic study.

Protected surface-enhanced resonance Raman spectroscopy (PSERRS) has been used to study a number of chlorophyll transformation products that have been suggested as intermediates in the so-called Treibs hypothesis which describes the transformation of ancient chlorophyll a (chl a) in the biosphere into desoxophylloerythroetio-porphyrin (DPEP) found in sedimentary environments. Both Soret- and Qy-resonant PSERR spectra have been recorded, providing two-dimensional structural fingerprints containing a number of bands which enable the presence of specific peripheral substituents to be identified. Some of these marker bands can be assigned directly to vibrational modes of the particular substituents. This has allowed further characterization of the vibrational spectrum of chl a; in particular, a vinyl mode has been identified which previously was thought to be Raman silent.

Chlorophyll↗
PubMed2006

Molecular structures and vibrational frequencies of xanthine and its methyl derivatives (caffeine and theobromine) by ab initio Hartree-Fock and density functional theory calculations.

The molecular structures, vibrational frequencies and corresponding vibrational assignments of xanthine and its methyl derivatives (caffeine and theobromine) have been calculated using ab initio Hartree-Fock (HF) and density functional theory (B3LYP) methods with 6-31G(d, p) basis set level. The calculations were utilized to the C(S) symmetries of the molecules. The obtained vibrational frequencies and optimised geometric parameters (bond lengths and bond angles) were seen to be well agreement with the experimental data. The used scale factors which have been obtained the ratio of the frequency values of the strongest peaks in the calculated and experimental spectra seem to cause the gained vibrations well corresponding to the experimental ones. Theoretical infrared intensities and Raman activities are also reported.

Caffeine↗
PubMed2006

Surface enhanced Raman optical activity of molecules on orientationally averaged substrates: theory of electromagnetic effects.

We present a model for electromagnetic enhancements in surface enhanced Raman optical activity (SEROA) spectroscopy. The model extends previous treatments of SEROA to substrates, such as metal nanoparticles in solution, that are orientationally averaged with respect to the laboratory frame. Our theoretical treatment combines analytical expressions for unenhanced Raman optical activity with molecular polarizability tensors that are dressed by the substrate's electromagnetic enhancements. We evaluate enhancements from model substrates to determine preliminary scaling laws and selection rules for SEROA. We find that dipolar substrates enhance Raman optical activity (ROA) scattering less than Raman scattering. Evanescent gradient contributions to orientationally averaged ROA scale to first or higher orders in the gradient of the incident plane-wave field. These evanescent gradient contributions may be large for substrates with quadrupolar responses to the plane-wave field gradient. Some substrates may also show a ROA contribution that depends only on the molecular electric dipole-electric dipole polarizability. These conclusions are illustrated via numerical calculations of surface enhanced Raman and ROA spectra from (R)-(-)-bromochlorofluoromethane on various model substrates.

Electromagnetic Phenomena↗
PubMed2006

Defining a strategy for chemical imaging of industrial pharmaceutical samples on Raman line-mapping and global illumination instruments.

The performance of line-mapping and global illumination Raman systems for two pharmaceutical tablets and a powder blend are assessed in this study. The chemical images were obtained from the placebo, real tablets, and powder blend by using x20, x50, and x100 objectives, as well as via the (pseudo) confocal set-up. The chemical images were produced via univariate wavenumbers and as re-folded principal component (PC) scores (known as score images). In most cases it was easy to image two or three major components of the tablets directly, while the minor components were only imaged via PC scores. The active pharmaceutical ingredients (APIs) were located relatively easily even if present in quite low concentrations (less than 1%) owing to the high Raman scattering coefficients of these materials. The strength of the Raman signal of the API makes it almost ubiquitous in the chemical images of real tablets. Thorough discussion is given on the strategies used to produce chemical images, the prospects of making composite images of all components present in the tablets, and the effects of packing density with relation to the diffusion of the excitation laser light inside the sample. The strengths and weaknesses of the Raman imaging techniques used are emphasized and suggestions are given regarding which instrument is preferable with respect to the goal of the experiment and material under study. For example, mapping technology is preferred for analyzing minor components, while the global illumination approach is recommended for imaging of spatially isolated strong Raman scatterers.

Algorithms↗
PubMed2002

[Spectroscopic studies on electrostatically self-assembled gold nanoparticulate thin films].

Colloidal gold was prepared by citrate-induced reduction of hydrogen tetrachloroaurate. Gold nanoparticulate thin films were built up using the electrostatic self-assembly technique and characterized by different spectroscopes. The UV-Vis absorbance spectrum indicated that the gold colloid was a monodisperse suspension. The calculation using the Scherrer's equation on base of the X-ray diffraction spectrum indicated that the average size of the gold particles assembled on the substrates was about 21 nm. The X-ray photoelectron spectra showed that the reduction of hydrogen tetrachloroaurate was almost complete and that the gold was present in the thin films largely as Au zero. The X-ray photoelectron spectra also showed that the gold particles were attracted and fixed onto the PDDA-modified substrates by electrostatic forces. The UV-Vis absorbance spectra and the surface enhanced Raman scattering spectra indicated that, arising from the interparticle coupling, the gold nanoparticulate thin films displayed strong collective plasma resonance absorption and sur faced enhanced Raman scattering effect.

Colloids↗
PubMed2001

[Blue shift of Raman peak of DBS/TiO2 nanoparticles].

Nanosized TiO2 coated with dodecylbenzenesulphonic acid (DBS) was prepared using the hydrothermal procedure. The average size of DBS/TiO2 is very small, about 8 nm. Raman spectra from DBS/TiO2 was measured, and scattering signals from both TiO2 and DBS were observed. It was found that in contrast to the red shift of Raman peaks in the nanoparticle with reducing the particle size, a blue shift, namely the Raman peak shift to higher frequency, in the nanosized DBS/TiO2 particles was recorded. Meanwhile, we found that every Raman peak of TiO2 show different amount of Raman shifts. We discussed the possible origin of the blue shift.

Benzenesulfonates↗
PubMed1989

Resonance Raman spectroscopy of horseradish peroxidase derivatives and intermediates with excitation in the near ultraviolet.

Resonance Raman enhancement of derivatives and intermediates of horseradish peroxidase in the near ultraviolet (N-band excitation) results in intensity and enhancement patterns that are different from those normally observed within the porphyrin Soret (B-band) and alpha-beta (Q-band) absorptions. In particular it allows the resolution of resonance Raman spectra of horseradish peroxidase compound I. The bands above 1300 cm-1 can be assigned to porphyrin vibrational modes that are characteristically shifted in frequency due to removal of an electron from the porphyrin ring. The resonance Raman frequency shifts follow normal mode compositions. Relative to resonance Raman spectra of compound II, the v4 frequency (primarily Ca-N) exhibits a 20 cm-1 downshift. The v2, v11, and v37 vibrational frequencies whose mode compositions are primarily porphyrin Cb-Cb, exhibit 10-20 cm-1 upshifts. The v3, v10, and v28 frequencies, whose mode compositions are primarily Ca-Cm, exhibit downshifts. The downshifts for v3 and v10 are small, 3-5 cm-1; however, the downshift for v28 is 14 cm-1. These frequency shifts are consistent with those of previously published resonance Raman studies of model compounds. In contrast to reports from other laboratories, the data presented here for horseradish peroxidase compound I can be attributed unambiguously to resonance Raman scattering from a porphyrin pi-cation radical.

Heme↗
PubMed2005

DFT vibrational calculations of rhodamine 6G adsorbed on silver: analysis of tip-enhanced Raman spectroscopy.

The tip-enhanced near-field Raman (TERS) bands of Rhodamine 6G (R6G), that we reported earlier [Chem. Phys. Lett. 2001, 335, 369.], are assigned on the basis of density-functional theory (DFT) calculations at the 6-311++G(d,p) level. The Raman and infrared intensities as well as frequencies of the vibrational modes are used for band assignments. These vibrational modes, in combination with characterization of resonant electronic transitions using time-dependent DFT calculations, predict spectral changes in resonant Raman and surface-enhanced resonant Raman scatterings of R6G. Moreover, the TERS spectra of R6G are analyzed in detail, where interactions between the tip and R6G molecules and their enhancement mechanisms are discussed. Finally, we propose a novel Raman spectroscopy technique capable of detecting molecular vibrations at sub-nanometer scale.

Adsorption↗
PubMed2004

Raman spectroscopy of diamond and doped diamond.

The optimization of diamond films as valuable engineering materials for a wide variety of applications has required the development of robust methods for their characterization. Of the many methods used, Raman microscopy is perhaps the most valuable because it provides readily distinguishable signatures of each of the different forms of carbon (e.g. diamond, graphite, buckyballs). In addition it is non-destructive, requires little or no specimen preparation, is performed in air and can produce spatially resolved maps of the different forms of carbon within a specimen. This article begins by reviewing the strengths (and some of the pitfalls) of the Raman technique for the analysis of diamond and diamond films and surveys some of the latest developments (for example, surface-enhanced Raman and ultraviolet Raman spectroscopy) which hold the promise of providing a more profound understanding of the outstanding properties of these materials. The remainder of the article is devoted to the uses of Raman spectroscopy in diamond science and technology. Topics covered include using Raman spectroscopy to assess stress, crystalline perfection, phase purity, crystallite size, point defects and doping in diamond and diamond films.

Carbon↗