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PubMed1980

Electron spin relaxation of the electron paramagnetic resonance spectra of cytochrome c.

The progressive power saturation of the electron paramagnetic resonance (EPR) spectrum of ferricytochrome c has been investigated in order to determine the spin-lattice relaxation time of the center. We have generalized the usual saturation treatments to include the effects of extended sample size and anisotropic g values as well as derivative spectra. We find that the results are consistent with a T7 power law in the temperature range 6--25 K. At temperatures above 25 K the relaxation time is too short for successful power saturation. Observation of the linewidth shows that the relaxation behavior continues as a first-order Raman process to 50 K.

Cytochrome c Group↗
PubMed2004

Raman microscopy of autunite minerals at liquid nitrogen temperature.

Uranyl micas are based upon (UO(2)PO(4))(-) units in layered structures with hydrated counter cations between the interlayers. Uranyl micas also known as the autunite minerals are of general formula M(UO2)2(XO4)2 x 8-12H2O where M may be Ba, Ca, Cu, Fe(2+), Mg, Mn(2+) or 1/2(HA1) and X is As or P. The structures of these minerals have been studied using Raman microscopy at 298 and 77K. Six hydroxyl stretching bands are observed of which three are highly polarised. The hydroxyl stretching vibrations are related to the strength of hydrogen bonding of the water OH units. Bands in the Raman spectrum of autunite at 998, 842 and 820 cm(-1) are highly polarised. Low intensity band at 915 cm(-1) is attributed to the nu(3) antisymmetric stretching vibration of (UO(2))(2+) units. The band at 820 cm(-1) is attributed to the nu(1) symmetric stretching mode of the (UO(2))(2+) units. The (UO(2))(2+) bending modes are found at 295 and 222 m(-1). The presence of phosphate and arsenate anions and their isomorphic substitution are readily determined by Raman spectroscopy. The collection of Raman spectra at 77K enables excellent band separation.

Cold Temperature↗
PubMed2004

Vibrational frequencies and structural determination of trimethylarsine oxide.

The normal mode frequencies and corresponding vibrational assignments of trimethylarsine oxide are examined theoretically using the Gaussian 98 set of quantum chemistry codes. All normal modes were successfully assigned to one of eight types of motion (As-C stretch, As=O stretch, C-H stretch, C-As-C bend, As=O bend, H-C-H bend, CH3 wag, and CH3 twist) utilizing the C3v symmetry of the molecule. Calculations were performed at the Hartree-Fock, DFT(B3LYP), and MP2 levels of theory using the standard 6-311G** basis. Calculated infrared intensities and Raman activities are reported.

Arsenicals↗
PubMed2001

Noninvasive and minimally-invasive optical monitoring technologies.

With recent advancements in micro-fabrication and nano-fabrication techniques as well as advancements in the photonics industry, there is now the potential to develop less invasive portable sensors for monitoring micronutrients and other substances used to assess overall health. There have been many technology innovations in the central laboratory for these substances for overall health status but the primary motivation for the research and development of a portable field instrument has come from a diabetic patient and market-driven desire to minimally invasively or noninvasively monitor glucose concentrations in vivo. Such a sensor system has the potential to significantly improve the quality of life for the estimated 16 million diabetics in this country by making routine glucose measurements less painful and more convenient. In addition, there is a critical need for the development of less invasive portable technologies to assess micronutrient status (iron, vitamin A, iodine and folate), environmental hazards (lead) and for other disease-related substances, such as billirubin for infant jaundice. Currently, over 100 small companies and universities are working to develop improved monitoring devices, primarily for glucose, and optical methods are a big part of these efforts. In this article many of these potentially less invasive and portable optical sensing technologies, which are currently under investigation, will be reviewed including optical absorption spectroscopy, polarimetry, Raman spectroscopy and fluorescence.

Child↗
PubMed2004

Raman scattering of non-planar graphite: arched edges, polyhedral crystals, whiskers and cones.

Planar graphite has been extensively studied by Raman scattering for years. A comparative Raman study of several different and less common non-planar graphitic materials is given here. New kinds of graphite whiskers and tubular graphite cones (synthetic and natural) have been introduced. Raman spectroscopy has been applied to the characterization of natural graphite crystal edge planes, an individual graphite whisker, graphite polyhedral crystals and tubular graphite cones. Almost all of the observed Raman modes were assigned according to the selection rules and the double-resonance Raman mechanism. The polarization properties related to the structural features, the line shape of the first-order dispersive mode and its combination modes, the frequency variation of some modes in different carbon materials and other unique Raman spectral features are discussed here in detail.

Crystallization↗
PubMed2005

Fluorescence rejection in Raman spectra of Syncrude Sweet Blend distillation fractions.

Four techniques for the reduction or elimination of fluorescence from Raman spectra of Syncrude process samples were examined in this study. These methods are based on the retrieval of Raman bands from differential, or derivative spectra. Differential data were generated by subtracting similar spectra of a given sample obtained in three ways: (a) shifted detection utilizing an array detector and two successive spectrometer settings; (b) shifted excitation (dispersive Raman) where the two spectra are recorded using neighbouring laser lines and ordinary photon counting; (c) shifted excitation (FT-Raman) in which the laser frequency is changed in software before acquisition of the second spectrum. In addition to these differential techniques, derivative spectra were acquired directly with a dispersive Raman system by modulating the wavelength during scanning. These fluorescence rejection methods were applied to two groups of Syncrude Sweet Blend distillation fractions. For light gas oils (boiling range, 195-343 degrees C) the ratio of monocyclic and bicyclic aromatic species was determined and bands due to aliphatic CH(n) groups were characterized. Heavy gas oils (343-524 degrees C) yielded bands that allowed quantitation of monocyclic, bicyclic and total aromatic groups. Bands due to aliphatics were also identified for the heavy gas oils. These results constitute a significant advance compared to the information obtainable using conventional dispersive and FT-Raman spectroscopy for the analysis of hydrocarbon distillation fractions.

Hydrocarbons↗
PubMed2005

Density functional theory calculations and vibrational spectra of 3,5-dibromopyridine and 3,5-dichloro-2,4,6-trifluoropyridine.

The solid phase mid FTIR and FT-Raman spectra of 3,5-dibromopyridine (3,5-DBP) and 3,5-dichloro-2,4,6-trifluoropyridine (3,5-DCTFP) have been recorded in the regions 4000-400 cm(-1) and 3500-100 cm(-1), respectively. The spectra were interpreted with the help of normal coordinate analysis (NCA) following full structure optimisation and force field calculations based on the density functional theory (DFT) using the standard B3LYP/6-31G( *) method and basis set combination. The results of the calculations are applied to stimulate infrared and Raman spectra of the title compounds which showed excellent agreement with the observed spectra.

Models, Chemical↗
PubMed2005

Raman and Brillouin scattering spectroscopy studies of atomic layer-deposited ZrO(2) and HfO(2) thin films.

Atomic layer-deposited ZrO(2) (zirconia) and HfO(2) (hafnia) films with various thicknesses, ranging from 112 to 660 nm, have been studied by Raman scattering spectroscopy. Spectral analysis of the excellent quality Raman data obtained by using freestanding edges of the films has unambiguously demonstrated that a metastable tetragonal t-ZrO(2) is coexisting with the stable monoclinic phase in zirconia films. Even though the Raman spectrum signal-to-noise ratio was high, only the monoclinic phase was positively identified from the observed spectral patterns of hafnia films. X-ray diffraction patterns are used to define the structure of metastable phases. Complementary Brillouin light scattering measurements of the freestanding edges are also employed in constraining elastic properties of the 405 nm HfO(2) thin film.

Hafnium↗
PubMed1993

Stability and long-term durability of Raman spectroscopy.

OBJECTIVE: The purpose of this study was to assess in the clinical setting the reliability and long-term stability of Raman spectroscopy as implemented in the RASCAL multiple gas analyzer, and to describe/analyze failure modes that manifest in regular use. METHODS: Twenty-one RASCAL analyzers were tested for accuracy and precision. Without any prior external calibration or alignment, all gas analyzers were systematically tested over a consecutive 36-hour period with standard gas mixtures. Data were analyzed by evaluating the difference between the predicted value and observed value (bias residual) as reported by each RASCAL: All service data (29 months) also were analyzed for information on durability and failure modes. RESULTS: The RASCAL exhibited a significant tendency to overread high concentrations of agent (isoflurane/enflurane); 4 of 16 instruments misread an agent by more than +/- 0.30%. Four of 16 instruments could not properly identify volatile agents in low concentrations (0.31 vol%). Inventory records show that water contamination led to the replacement of gas sample sets an average of 1.5 +/- 1.2 times per case over the 29-month period. Although many instruments had not been externally calibrated for over 63 days, linearity proved acceptable for CO2, O2, N2O, and N2. A rationale for instrument behavior and major failure modes, based on the instrument design, was developed. CONCLUSIONS: The manufacturer's suggested calibration intervals (30 days) were found to be more than adequate for reliable gas analysis using Raman spectroscopy. Without the benefit of frequent calibrations and as time passes, volatile agent quantification can be expected to drift significantly upward.

Anesthesiology↗
PubMed2006

Cloning and characterization of Enterobacter sakazakii pigment genes and in situ spectroscopic analysis of the pigment.

Enterobacter sakazakii is considered an opportunistic foodborne pathogen that is characterized by formation of yellow-pigmented colonies. Because of the lack of basic knowledge about Enterobacter sakazakii genetics, the BAC approach and the heterologous expression of the pigment in Escherichia coli were used to elucidate the molecular structure of the genes responsible for pigment production in Enterobacter sakazakii strain ES5. Sequencing and annotation of a 33.025 bp fragment revealed seven ORFs that could be assigned to the carotenoid biosynthesis pathway. The gene cluster had the organization crtE-idi-XYIBZ, with the crtE-idi-XYIB genes putatively transcribed as an operon and the crtZ gene transcribed in the opposite orientation. The carotenogenic nature of the pigment of Enterobacter sakazakii wt was ascertained by in situ analysis using visible microspectroscopy and resonance Raman microspectroscopy.

Carotenoids↗
PubMed2005

Raman spectroscopic analysis of biochemical changes in individual triglyceride-rich lipoproteins in the pre- and postprandial state.

Individual triglyceride-rich lipoprotein (TGRL) particles derived from human volunteers are nondestructively analyzed by laser tweezers Raman microspectroscopy, and information on their composition and distribution is obtained. The Raman signature of single optically trapped very low-density lipoproteins (VLDL), a subclass of TGRL, which play an important role in cardiovascular disease, exhibits distinct peaks associated with molecular vibrations of fatty acids, proteins, lipids, and structural rearrangements of lipids. Our analysis of pre- and postprandial VLDL exhibits the signature of biochemical changes in individual lipoprotein particles following the consumption of meals. Interaction of VLDL with endothelium leads to the breakdown of complex triacylglycerols and the formation of a highly ordered core of free saturated fatty acids in the particle. A particle distribution analysis reveals trends in the degree to which this process has occurred in particles at different times during the postprandial period. Differences in particle distributions based on the different ratios of polyunsaturated to saturated fats in the consumed meals are also easily discerned. Individual lipoprotein particles hydrolyzed in vitro through addition of lipoprotein lipase (LpL) exhibit strikingly similar changes in their Raman spectra. These results demonstrate the feasibility of monitoring the dynamics of lipid metabolism of individual TGRL particles as they interact with LpL in the endothelial cell wall using Raman spectroscopy.

Adult↗
PubMed2006

Effects of hydrogen peroxide bleaching strips on tooth surface color, surface microhardness, surface and subsurface ultrastructure, and microchemical (Raman spectroscopic) composition.

OBJECTIVE: This study examined the effects of hydrogen peroxide tooth bleaching strips on the surface hardness and morphology of enamel and the ultrastructure and chemical composition of enamel and dentin in vitro. METHODOLOGY: Sound human molars were ground and polished to prepare a uniform substrate for bleaching treatments. A cycling treatment methodology was employed which alternated ex vivo human salivary exposures with bleaching treatments under conditions of controlled temperature and durations of treatment. Bleaching treatments included commercial Crest Whitestrips bleaching strips, which utilize hydrogen peroxide in a gel as the in situ bleaching source at 6.0 and 6.5% concentrations of H2O2. Control treatments included an untreated group. Crest Whitestrips bleaching included treatment exposures simulating 2x the recommended clinical exposures (28 hours bleaching). Surface color measurements were taken prior to and following bleaching to ensure tooth bleaching activity. The effects of bleach on physical properties of enamel were assessed with microhardness measures. Ultrastructural effects were classified by surface and subsurface confocal laser scanning microscopy (CLSM) and scanning electron microscopy (SEM) techniques. In addition, the effects of bleaching on tooth microchemical composition was studied in different tooth regions by coincident assessment of Raman spectroscopic signature. RESULTS: Color assessments confirmed significant ex vivo tooth bleaching by Whitestrips. Surface microhardness and SEM measures revealed no deleterious effects on the enamel surfaces. CLSM micromorphological assessments supported the safety of hydrogen peroxide bleaching strips both on surface and subsurface enamel, DEJ, and dentin ultrastructure. Raman spectroscopy analysis demonstrated no obvious effects of bleaching treatments on the microchemical composition of enamel and dentin. CONCLUSION: These results confirm that tooth bleaching with hydrogen peroxide whitening strips does not produce changes in surface/subsurface histomorphology or in surface microhardness and ultrastructure of treated teeth. In addition, for the first time, these results confirm the safety of hydrogen peroxide bleaching strips to tooth microchemical composition as measured by Raman spectroscopy.

Dental Enamel↗
PubMed2005

Application of Raman spectroscopy for on-line monitoring of low dose blend uniformity.

On-line Raman spectroscopy was used to evaluate the effect of blending time on low dose, 1%, blend uniformity of azimilide dihydrochloride. An 8 qt blender was used for the experiments and instrumented with a Raman probe through the I-bar port. The blender was slowed to 6.75 rpm to better illustrate the blending process (normal speed is 25 rpm). Uniformity was reached after 20 min of blending at 6.75 rpm (135 revolutions or 5.4 min at 25 rpm). On-line Raman analysis of blend uniformity provided more benefits than traditional thief sampling and off-line analysis. On-line Raman spectroscopy enabled generating data rich blend profiles, due to the ability to collect a large number of samples during the blending process (sampling every 20s). In addition, the Raman blend profile was rapidly generated, compared to the lengthy time to complete a blend profile with thief sampling and off-line analysis. The on-line Raman blend uniformity results were also significantly correlated (p-value < 0.05) to the HPLC uniformity results of thief samples.

Chemistry, Pharmaceutical↗
PubMed1999

Raman markers of nonaromatic side chains in an alpha-helix assembly: Ala, Asp, Glu, Gly, Ile, Leu, Lys, Ser, and Val residues of phage fd subunits.

The study of filamentous virus structure by Raman spectroscopy requires accurate band assignments. In previous work, site- and residue-specific isotope substitutions were implemented to elucidate definitive assignments for Raman bands arising from vibrational modes of the alpha-helical coat protein main chain and aromatic side chains in the class I filamentous phage, fd [Overman, S. A., and Thomas, G. J., Jr. (1995) Biochemistry 34, 5440-5451; Overman, S. A., and Thomas, G. J., Jr. (1998) Biochemistry 37, 5654-5665]. Here, we extend the previous methods and expand the assignment scheme to identify Raman markers of nonaromatic side chains of the coat protein in the native fd assembly. This has been accomplished by Raman analysis of 11 different fd isotopomers selectively incorporating deuterium at specific sites in either alanine, aspartic acid, glutamic acid, glycine, isoleucine, leucine, lysine, serine, or valine residues of the coat protein. Raman markers are also identified for the corresponding deuterated side chains. In combination with previous assignments, the results provide a comprehensive understanding of coat protein contributions to the Raman signature of the fd virion and validate Raman markers assigned to the packaged single-stranded DNA genome. The findings described here show that nonaromatic side chains contribute prolifically to the fd Raman signature, that marker bands for specific nonaromatics differ in general from those observed in corresponding polypeptides and amino acids, and that the frequencies and intensities of many nonaromatic markers are sensitive to secondary and higher-order structures. Nonaromatic markers within the 1200-1400 cm-1 interval also interfere seriously with the diagnostic Raman amide III band that is normally exploited in secondary structure analysis. Implications of these findings for the assessment of protein conformation by Raman spectroscopy are considered.

Alanine↗