The structures and IR spectra of CF3OCH3, CF3OCF2H, and CF3OCF2CF2H and corresponding alkanes CF3CH3, CF3CF2H, and CF3CF2CF2H have been calculated using the B3LYP method with a 6-311G(2d,2p) basis set. The calculated IR spectra are consistent with, and provide additional confidence in, the available experimental data.

A high-throughput screening system for Citrus lines were established with higher sugar and acid contents using Fourier transform infrared (FT-IR) spectroscopy in combination with multivariate analysis. FT-IR spectra confirmed typical spectral differences between the frequency regions of 950-1100 cm(-1), 1300-1500 cm(-1), and 1500-1700 cm(-1). Principal component analysis (PCA) and subsequent pa...

A no-moving-part planar array infrared spectrograph (PA-IR) equipped with a 256 x 256 mercury cadmium telluride (MCT) focal plane array has been designed and constructed. The performance of the instrument, whose frequency range extends from 2000-975 cm(-1), has been assessed in terms of resolution, bandwidth, and signal-to-noise ratio. The PA-IR spectrograph is able to record spectra with an 8....

Filip Z., Hermann S., Demnerová K. (2008): FT-IR spectroscopic characteristics of differently cultivated Escherichia coli. Czech J. Food Sci., 26: 458–463. FT-IR spectra were recorded of Escherichia coli cell mass with the aim of obtaining spectral traits possibly useful in a rapid detection and characterisation of this indicator bacterium. A well differentiated spectrum was obtained from the c...

The 37-residue human islet amyloid polypeptide (hIAPP or amylin) self-assembles into fibers, the assembly of which has been associated with the disease mechanism of type II diabetes. Infrared spectroscopy in conjunction with isotope labeling is proving to be a powerful tool for studying the aggregation process of hIAPP and other amyloid forming proteins with residue specific structure and kinet...

The synthesis and characterization of four iridium(iii) complexes [Ir(thpy)2(N^N)][PF6] where Hthpy = 2-(2'-thienyl)pyridine and N^N are 6-phenyl-2,2'-bipyridine (1), 4,4'-di-(t)butyl-2,2'-bipyridine (2), 4,4'-di-(t)butyl-6-phenyl-2,2'-bipyridine (3) or 4,4'-dimethylthio-2,2'-bipyridine (4) are described. The single crystal structures of ligand 4 and the complexes containing the [Ir(thpy)2(1)](...

Fourier-transform IR (FT-IR) spectra of pelleted exfoliated cervical cells from patients with cervical cancer or dysplasia differ from those from normal women. To study the origin of these spectral changes, we obtained the FT-IR spectra of individual cervical cells from normal, dysplastic, and malignant cervical samples. Ninety five percent of normal superficial and intermediate cells displayed...

The aim of this research was to investigate the possibility of differentiation between black powder toners of similar polymer composition applying analytical methods: Fourier transform infrared spectrometry (FTIR) and X–ray fluorescence spectrometry (XRF). The studied materials were black powder toners of similar polymer composition sampled from the cartridges of 34 machines (31 models purchase...

Vibrational spectra of Xe-tagged cationic silicon oxide clusters Si(n)O(m)(+) with n = 3-5 and m = n, n ± 1 in the gas phase are obtained by resonant infrared multiple photon dissociation (IRMPD) spectroscopy and density functional theory calculations. The Si(n)O(m)(+) clusters are produced in a laser vaporization ion source and Xe complexes are formed after thermalization to 100 K. The cluster...

The infrared (IR) and Raman spectra of triphenylene with intensities were calculated using both density functional theory (DFT, B3LYP method) and Moller-Plesset perturbation method of second order (MP2) with ccpVDZ basis set. Spectra were compared with experimentally measured; the agreement between the observed and calculated spectra is good in case of IR spectroscopy, MP2 simulated spectra wer...