Three rapid spectroscopic approaches for whole-organism fingerprinting-pyrolysis mass spectrometry (PyMS), Fourier transform infra-red spectroscopy (FT-IR) and dispersive Raman microscopy--were used to analyse a group of 59 clinical bacterial isolates associated with urinary tract infection. Direct visual analysis of these spectra was not possible, highlighting the need to use methods to reduce...

In the present work, we reported a combined experimental and theoretical study on molecular structure and vibrational analysis of N-phenylethanolamine (NPEA). FT-IR and FT-Raman spectra of the title compound in the solid phase are recorded in the region 4000–400 cm and 3500–100 cm, respectively. The structural and spectroscopic data of the molecule in the ground state is calculated using densit...

The FT-IR and FT-Raman spectra of 2-phenoxymethylbenzothiazole were recorded and analyzed. The surface enhanced Raman scattering (SERS) spectrum was recorded in a silver colloid. The vibrational wavenumbers of the compound have been computed using the Hartree-Fock/6-31G* basis and compared with the experimental values. The appearance of the Ag-O stretching mode at 237cm(-1) in the SERS spectrum...

The FT-IR and FT-Raman spectra of p-hydroxy-N-(p-methoxy benzylidene) aniline have been recorded in the region 4000-400 cm and 3500-100 cm, respectively. The optimized molecular geometry, vibrational frequencies in ground state have been calculated using density functional B3LYP methods (DFT) with 6-31+G(d,p) and 6-311++G(d,p) basis sets. The observed FT-IR and FT-Raman vibrational frequencies ...

In the present study 3-(2-Furyl) Propionicacid (C7H8O3) abbreviated as 32FPA which has biological applications had been investigated with Density functional theory calculations with Gaussian 03 software package. The FT-IR, FT-Raman, NMR spectra of the title compound was recorded and analyzed. The equilibrium geometry, bonding features and harmonic vibrational wave numbers were investigated with...

Quantum mechanical calculations of energies, geometries and vibrational wavenumbers of 2-fluoro-5-methylbenzonitrile (2F5MBN) have been carried out by using density functional theory (DFT/B3LYP) method with 6-311++G(d,p), cc-pvdz, Aug-cc-pvdz as basis sets. The optimized geometrical parameters obtained by DFT calculations are found to be in good agreement with experimental X-ray data. The best ...

A novel Raman spectrometer is presented in a handheld format. The spectrometer utilizes a temperature-controlled, distributed Bragg reflector diode laser, which allows the instrument to operate in a sequentially shifted excitation mode to eliminate fluorescence backgrounds, fixed pattern noise, and room lights, while keeping the Raman data in true spectral space. The cost-efficient design of th...

Borosilicate BK7 glasses doped with different amounts of CeO2 (0.5,1,1.5%) were prepared by the convenient melting process in this work. DTA analysis proved that 0.5-1% CeO2 has a network modifier role and then up to 1.5% it shows network former role.For structural studies, FT-IR and Raman spectroscopy were carried out. Fermi energy level, direct/ indirect optical band gap and Urbach energy wer...

UNLABELLED Cutaneous melanoma is the most aggressive type of skin cancer and Ft-Raman spectroscopy has been studied as a potential method that could be a real alternative for early diagnosis of neoplasms. PURPOSE To qualify the spectral FT-Raman data, in order to differentiate cutaneous melanoma and pigmented nevus. METHODS For this study, 10 samples of cutaneous melanoma, 9 samples of pigm...

Skin cancers are the most common form of malignant neoplasms in man. In this work, near-infrared Fourier transform (NIR-FT) Raman spectroscopy was used to study the molecular alterations in the most common skin cancer, basal cell carcinoma (BCC). Biopsies from 16 histopathologically veriÐed BCC and 16 biopsies from normal skin were harvested and analysed by NIR-FT-Raman spectroscopy using a 106...