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Results for “Spectrum Analysis, Raman”

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At least 289 records · Page 16Linked to original sources

PubMed2006

Direct observation of anharmonic coupling in the time domain with femtosecond stimulated Raman scattering.

Off-resonant impulsive Raman excitation is used to initiate nonstationary nuclear motion in low-frequency vibrational modes of deuterio-chloroform. Femtosecond time-resolved stimulated Raman probing of the high-frequency C-D stretch reveals additional vibrational sidebands that arise as a result of anharmonic coupling between the impulsively excited low-frequency and the probed high-frequency vibrations. These experiments illustrate the detailed molecular information on anharmonic and reactive surfaces available from multidimensional femtosecond stimulated Raman techniques.

Algorithms↗

PubMed2000

Single-cell analysis of bacteria by Raman microscopy: spectral information on the chemical composition of cells and on the heterogeneity in a culture.

In the acetone-butanol (ABE) fermentation process, the utilised organisms from the group of the solventogenic Clostridia go through a complex cell-cycle. The role of different cell types in product formation is not understood in detail yet. We aim to use Raman spectroscopy to characterise the population distribution in Clostridium cultures. Cell suspensions were dried on calcium fluoride carriers. Raman spectra of single cells were obtained using a confocal Raman microscope (Dilor, Lille, France). The laser beam was focused on individual cells through the microscope objective. Spectra with good signal-to-noise ratio were obtained. Cells of different morphology, but also apparently similar cells, showed different spectra. Several cell components could be detected and varied in quantity. Compared to other methods for single-cell analysis, the new method is much more time-consuming to analyse one individual cell. However, a large amount of chemical information is obtained from each single cell in a non-destructive, non-invasive way. Raman microscopy appears to be a suitable method for studying population distributions in bacterial cultures.

Clostridium↗

PubMed2001

Probing inhibitors binding to human urokinase crystals by Raman microscopy: implications for compound screening.

Inhibition of urokinase activity represents a promising target for antimetastatic therapy for several types of tumor. The present study sets out to investigate the potential of Raman spectroscopy for defining the molecular details of inhibitor binding to this enzyme, with emphasis on single crystal studies. It is demonstrated that high quality Raman spectra from a series of five inhibitors bound individually to the active site of human urokinase can be obtained in situ from urokinase single crystals in hanging drops by using a Raman microscope. After recording the spectrum of the free crystal, a solution of inhibitor containing an amidine functional group on a naphthalene ring was added, and the spectrum of the crystal-inhibitor complex was obtained. The resulting difference Raman spectrum contained only vibrational modes due to bound inhibitor, originating from the protonated group, i.e., the amidinium moiety, as well as naphthalene ring modes and features from other functionalities that made up each inhibitor. The identification of the amidinium modes was placed on a quantitative basis by experimental and theoretical work on naphthamidine compounds. For the protonated group, -C-(NH2)(2)(+), the symmetric stretch occurs near 1520 cm(-1), and a less intense antisymmetric mode appears in the Raman spectra near 1680 cm(-1). The presence of vibrational modes near 1520 cm(-1) in each of the Raman difference spectra of the five complexes examined unambiguously identifies the protonated form of the amidinium group in the active site. Several advantages were found for single crystal experiments over solution studies of inhibitor-enzyme complexes, and these are discussed. The use of single crystals permits competitive binding experiments that cannot be undertaken in solution in any kind of homogeneous assay format. The Raman difference spectrum for a single crystal that had been exposed to equimolar amounts of all five inhibitors in the hanging drop showed only the Raman signature of the compound with the lowest K(i). These findings suggest that the Raman approach may offer a route in the screening of compounds in drug design applications as well as an adjunct to crystallographic analysis.

Binding Sites↗

PubMed2005

Side chain dependence of intensity and wavenumber position of amide I' in IR and visible Raman spectra of XA and AX dipeptides.

A series of AX and XA dipeptides in D2O have been investigated by FTIR, isotropic, and anisotropic Raman spectroscopy at acidic, neutral, and alkaline pD, to probe the influence of amino acid side chains on the amide I' band. We obtained a set of spectral parameters for each peptide, including intensities, wavenumbers, half-widths, and dipole moments, and found that these amide I' parameters are indeed dependent on the side chain. Side chains with similar characteristic properties were found to have similar effects on the amide I'. For example, dipeptides with aliphatic side chains were found to exhibit a downshift of the amide I' wavenumber, while those containing polar side chains experienced an increase in wavenumber. The N-terminal charge causes a substantial upshift of amide I', whereas the C-terminal charge causes a moderate decrease of the transition dipole moment. Density functional theory (DFT) calculations on the investigated dipeptides in vacuo yielded different correlations between theoretically and experimentally obtained wavenumbers for aliphatic/aromatic and polar/charged side chains, respectively. This might be indicative of a role of the hydration shell in transferring side chain-backbone interactions. For Raman bands, we found a correlation between amide I' depolarization ratio and wavenumber which reflects that some side chains (valine, histidine) have a significant influence on the Raman tensor. Altogether, the obtained data are of utmost importance for utilizing amide I as a tool for secondary structure analysis of polypeptides and proteins and providing an experimental basis for theoretical modeling of this important backbone mode. This is demonstrated by a rather accurate modeling for the amide I' band profiles of the IR, isotropic Raman, and anisotropic Raman spectra of the beta-amyloid fragment Abeta(1-82).

Amides↗

PubMed2006

Polarised Raman and infrared spectral analysis of L-alanine oxalate (C5H9NO6)--a non-linear optical single crystal.

L-alanine oxalate (C5H9NO6), a promising material for effective frequency conversion, was grown by standard slow evaporation technique. Solubility studies were carried out at different temperatures. Unambiguous assignments of fundamental modes of various molecular groups were made from the recorded infrared and polarised Raman spectra. The non-linear optical property has been confirmed from the optical transmission and fluorescence spectra.

Alanine↗

PubMed2002

Classification of narcotics in solid mixtures using principal component analysis and Raman spectroscopy.

Eighty-five solid samples consisting of illegal narcotics diluted with several different materials were analyzed by near-infrared (785 nm excitation) Raman spectroscopy. Principal Component Analysis (PCA) was employed to classify the samples according to narcotic type. The best sample discrimination was obtained by using the first derivative of the Raman spectra. Furthermore, restricting the spectral variables for PCA to 2 or 3% of the original spectral data according to the most intense peaks in the Raman spectrum of the pure narcotic resulted in a rapid discrimination method for classifying samples according to narcotic type. This method allows for the easy discrimination between cocaine, heroin, and MDMA mixtures even when the Raman spectra are complex or very similar. This approach of restricting the spectral variables also decreases the computational time by a factor of 30 (compared to the complete spectrum), making the methodology attractive for rapid automatic classification and identification of suspect materials.

Cocaine↗

PubMed1977