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At least 37 records · Page 2Linked to original sources
PubMed2006

Excited-state structural dynamics of cytosine from resonance Raman spectroscopy.

Cytosine, a nucleobase found in both DNA and RNA, is known to form photoproducts upon UV irradiation, damaging the nucleic acids and leading to cancer and other diseases. To determine the molecular mechanism by which these photoproducts occur, we have measured the resonance Raman spectra of cytosine at wavelengths throughout its 267 nm absorption band. Self-consistent analysis of the resulting resonance Raman excitation profiles and absorption spectrum using a time-dependent wave packet formalism yields both the excited-state structural changes and electronic parameters. From this analysis, we have been able to determine that, at most, 31% of the reorganization energy upon excitation is directed along photochemically relevant modes.

Algorithms↗
PubMed2006

Conformational differences in protein disulfide linkages between normal hair and hair from subjects with trichothiodystrophy: a quantitative analysis by Raman microspectroscopy.

Raman spectra of normal hair shafts and hair shafts from patients exhibiting trichothiodystrophy (TTD) were obtained using line focus laser illumination. Because hair from TTD patients has a significant decrease in the content of the sulfur-containing amino acids in comparison to normal hair, the 550-500 cm(-1) disulfide stretching mode region of the Raman spectrum was examined in detail. A quantitative spectral analysis demonstrates significant increases in the two energetically less favored gauche-gauche-trans (g-g-t) and trans-gauche-trans (t-g-t) forms. These observations suggest that the increased amounts of these less stable disulfide conformers are contributing factors to or associated with the hair brittleness observed for this congenital disorder. Structure-spectra correlations for the three dominant disulfide conformers are confirmed by quantum chemical calculations using modern density functional theory (DFT).

Biopolymers↗
PubMed2006

Excited-state structural dynamics of 5-fluorouracil.

5-Fluorouracil is an analogue of thymine and uracil, nucleobases found in DNA and RNA, respectively. The photochemistry of thymine is significant; UV-induced photoproducts of thymine in DNA lead to skin cancer and other diseases. In previous work, we have suggested that the differences in the excited-state structural dynamics of thymine and uracil arise from the methyl group in thymine acting as a mass barrier, localizing the vibrations at the photochemical active site. To further test this hypothesis, we have measured the resonance Raman spectra of 5-fluorouracil at wavelengths throughout its 267 nm absorption band. The spectra of 5-fluorouracil and thymine are very similar. Self-consistent analysis of the resulting resonance Raman excitation profiles and absorption spectrum using a time-dependent wave packet formalism suggests that, at most, 81% of the reorganization energy upon excitation is directed along photochemically relevant modes. This compares well with what was found for thymine, supporting the mass barrier hypothesis.

Absorption↗
PubMed1998

Utilization of Fourier transform-Raman spectroscopy for the study of pharmaceutical crystal forms.

It is well understood that the solid state physical characterization of a drug substance is necessary for successful development and approval of a pharmaceutical product AAPS [1]. Physical analytical techniques used include: XRD, IR, DSC, TG, and NMR. Recently, Fourier transform (FT) Raman spectroscopy has become a more common technique. Complimentary to IR, FT-Raman can be used to differentiate between different crystal forms of a drug substance. FT-Raman exhibits several advantages over IR and the other physical analytical techniques. Very little sample is required with no preparation (dilution), analysis time is quick, and since water is a weak scatter (Raman spectrum of water contains three low intensity peaks), crystallization studies of drug substances from aqueous solutions can be performed. Additionally, through the use of a variable-temperature accessory, phase diagrams can be determined for crystal systems, leading to further characterization of those systems. This paper introduces the use of FT-Raman spectroscopy for pharmaceutical development activities. Specific examples will be shown for investigations of crystal forms (qualitative and quantitative) and crystallization studies.

Crystallography↗
PubMed1999

A noninvasive glucose monitor: preliminary results in rabbits.

BACKGROUND: Glucose in the aqueous humor appears to correlate with plasma glucose in humans. It is therefore a potential substrate for noninvasive optical glucose monitoring techniques. We wished to determine the potential for using rabbit aqueous humor as a model to develop a noninvasive method of measuring glucose with Raman spectroscopy. METHODS: Aqueous humor from 32 rabbit eyes was removed immediately after sacrifice by rapid exsanguination under anesthesia. Raman spectroscopy was performed on the aqueous humor using near infrared (NIR) excitation wavelengths. The Raman spectra from 785 nm and 787.2 nm were subtracted one from the other to eliminate broadband fluorescence. The spectra were then analyzed with linear and nonlinear multivariate analysis and assessed for ability to predict actual aqueous humor glucose concentration. Nine other rabbits were anesthetized with xylazine in order to cause elevation of blood glucose by blocking release of insulin. Blood and aqueous humor glucose were measured at various times after injection of xylazine. Correlation of aqueous humor glucose with simultaneous plasma glucose was assessed. RESULTS: Partial least squares analysis of raw Raman spectra of aqueous humor showed fair correlation with actual glucose concentration (r2 = 0.76). When the fluorescence spectrum was subtracted prior to linear multivariate analysis correlation was good (r2 = 0.90). When back-propagation with an artificial neural network was added to the analysis, correlation was further improved (r2 = 0.98). Aqueous humor glucose concentration exceeded blood glucose concentration at normoglycemic levels. When blood glucose rose above 200 mg/dL, aqueous humor glucose correlated linearly with plasma glucose. CONCLUSIONS: Raman spectroscopy can accurately predict glucose concentration in rabbit aqueous humor in vitro. Although rabbit aqueous humor is probably not a good model of human aqueous humor glucose physiology, its reliable correlation with plasma glucose makes it a good model on which to test noninvasive optical sensing techniques.

Animals↗
PubMed2001

[The spectroscopic study of the iodine beta-cyclodextrin complexes].

In this paper, the iodine beta-cyclodextrin complexes prepared in different techniques were investigated by Fourier transformation infrared spectrum(FTIR), FT-Raman, Ultra-violet absorption spectrum in qualitative and quantitative analysis. Results showed that the iodine existed in dissociated, bundle and polymerized forms in the complexes. Contras to the method of alcohol craft, the sample prepared in water craft method included a higher capacity of iodine, but it was not stable enough to keep a constant high iodine concentration. This analysis method was simple and convenient, it is useful for quality control of the iodine beta-cyclodextrin complexes raw material medicine.

Anti-Infective Agents↗
PubMed2003

Radiation dose distribution in polymer gels by Raman spectroscopy.

The Raman spectroscopy of polymer gel dosimeters has been investigated with a view to developing a novel dosimetry technique that is capable of determining radiation dose within a micrometer of spatial resolution. The polymer gel dosimeter, known as the PAG dosimeter, is typically made up of acrylamide, N,N'-methylene-bis--acrylamide, gelatin, and water. A polyacrylamide network within the gelatin matrix forms in response to an absorbed dose. The loss of monomers may be monitored by corresponding changes to the Raman spectrum. Principal component analysis offers a simple method of quantifying the absorbed radiation dose from the Raman spectrum of the polymer gel. The background luminescence in the spectrum increased significantly with dose and is shown to originate in the glass of the sample vial. The competing effects of elastic scatter, which increases with dose due to the formation of polymer, and sample absorption were quantified and found to introduce errors of up to 5% under certain conditions. Raman spectra as a function of distance from the air-surface interface have been measured for samples that were subjected to doses delivered by a clinical linear accelerator. The depth dose profile thus obtained compared favorably with "gold standard" ion-chamber measurements.

Acrylic Resins↗
PubMed2001

Orientations of Tyr 21 and Tyr 24 in the capsid of filamentous virus Ff determined by polarized Raman spectroscopy.

The capsid of filamentous virus Ff is assembled from approximately 2750 copies of a 50-residue alpha-helical subunit, the two tyrosines of which (Tyr 21 and Tyr 24) are located within a hydrophobic sequence that constitutes the subunit interface. We have determined the side chain orientations of Tyr 21 and Tyr 24 by polarized Raman microspectroscopy of oriented Ff fibers, utilizing a novel experimental approach that combines site-specific mutation and residue-specific deuteration of capsid subunits. The polarized Raman signature of Tyr 21 was obtained by incorporating C(delta 1),C(delta 2),C(epsilon 1),C(epsilon 2)-tetradeuteriotyrosine at position 21 in an Ff mutant in which Tyr 24 is replaced with methionine. Similarly, the polarized Raman signature of Tyr 24 was obtained by incorporating C(delta 1),C(delta 2),C(epsilon 1),C(epsilon 2)-tetradeuteriotyrosine at position 24 in the analogous Tyr 21 --> Met mutant. Polarizations of the corresponding C-D stretching bands in the 2200-2400 cm(-1) interval of the Raman spectrum were measured and interpreted using tensors transferred from a polarized Raman analysis of L-tyrosine-2,3,5,6-d(4) single crystals. Polarized Raman analysis was extended to the bands of Ff near 642 and 855 cm(-1), which originate from vibrational modes of the tyrosine phenolic ring. The results indicate the following: (i) For both Tyr 21 and Tyr 24, the phenolic 2-fold axis (C(1)-C(4) line) is inclined at 41 +/- 5 degrees from the virion axis and the normal to the plane of the phenolic ring is inclined at 71 +/- 5 degrees from the virion axis; (ii) the mutation of Tyr 24, but not the mutation of Tyr 21, perturbs Raman markers of the subunit tryptophan (Trp 26), suggesting interdependence of Tyr 24 and Trp 26 orientations in native Ff; and (iii) polarization anisotropies observed for Raman markers of Ff DNA bases are unperturbed by mutation of either Tyr 21 or Tyr 24, indicating that nonrandom base orientations of packaged Ff DNA are independent of the mutation of either Tyr 21 or Tyr 24. A molecular model consistent with these findings is proposed.

Amino Acid Sequence↗
PubMed2001

Subpicosecond solvent dynamics in charge-transfer transitions: challenges and opportunities in resonance Raman spectroscopy.

Resonance Raman spectroscopy is an established tool for the determination of structure and dynamics in electronically excited states. In condensed-phase systems, Raman excitation profiles and electronic absorption spectra depend on changes in molecular geometry and solvation structure induced by electronic excitation. Recent studies of solvent isotope effects on resonance Raman intensities in charge-transfer excitations reveal solvent dynamics taking place on a subpicosecond time scale and vibrational mode-specific solute-solvent interactions. These discoveries present challenges to the current working theories for analysis of resonance Raman and absorption spectra.

Betaine↗
PubMed2002

Spectroscopic studies and normal coordinate analysis of bilirubin.

The infrared spectrum of bilirubin has been recorded in the spectral region 200-4000 cm(-1). The Raman spectrum has also been recorded using the second harmonic (530 nm) radiation of a 200 mW Nd-YAG laser. In order to confirm the vibrational assignment of the bands obtained from experimental observation, a normal coordinate analysis has been carried out using the semi-empirical AM1 method through MOPAC 5.1 computer program. Electronic absorption spectrum of bilirubin dissolved in CHCl3 has been recorded in the spectral region 300-600 nm. A broad spectrum is observed with peak maxima at 454.2 nm. The photoacoustic spectrum of this molecule (in the powder form) has also been recorded for the first time which shows certain discrete features.

Bilirubin↗