FT-IR and Raman scattering spectra of cefuroxime axetil were proposed for identification studies of its crystalline and amorphous forms. An analysis of experimental spectra was supported by quantum-chemical calculations performed with the use of B3LYP functional and 6-31G(d,p) as a basis set. The geometric structure of a cefuroxime axetil molecule, HOMO and LUMO orbitals, and molecular electros...

Spatially resolved Fourier transform infrared (FT-IR) spectroscopy of single oral mucosa cells and FT-IR spectroscopy of liver cell fractions produced by sucrose density gradient centrifugation have been applied to acquire structural information of cell organelles. For the spatially resolved measurements, mapping as well as mercury cadmium telluride (MCT) focal plane array (FPA) detector techni...

This study describes a computer-based technique for classifying and identifying bacterial samples using Fourier-transform infrared spectroscopy (FT-IR) patterns. Classification schemes were tested for selected series of bacterial strains and species from a variety of different genera. Dissimilarities between bacterial IR spectra were calculated using modified correlation coefficients. Dissimila...

This work was sparked by the reported identification of man-made cellulosic fibers (rayon/viscose) in the marine environment as a major fraction of plastic litter by Fourier transform infrared (FT-IR) transmission spectroscopy and library search. To assess the plausibility of such findings, both natural and man-made fibers were examined using FT-IR spectroscopy. Spectra acquired by transmission...

This work was sparked by the reported identification of man-made cellulosic fibers (rayon/viscose) in the marine environment as a major fraction of plastic litter by Fourier transform infrared (FT-IR) transmission spectroscopy and library search. To assess the plausibility of such findings, both natural and man-made fibers were examined using FT-IR spectroscopy. Spectra acquired by transmission...

This article presents a novel method for selective acquisition of Fourier transform infrared (FT-IR) spectra of microorganisms in-line during fermentation, using Saccharomyces cerevisiae as an example. The position of the cells relative to the sensitive region of the attenuated total reflection (ATR) FT-IR probe was controlled by combing a commercially available ATR in-line probe with contact-f...

FT-IR and FT-Raman spectra of 2-phenyl-4H-3,1-benzoxazin-4-one were recorded and analyzed. The vibrational wavenumbers of the title compound have been computed using the HartreeFock and B3LYP levels of theory using 6-31G* basis set and compared with the experimental data. The results indicate that B3LYP calculations approximate the observed fundamental wavenumbers much better than the HF result...

The solid phase FT-IR and FT-Raman spectra of 3-Chloro-2-nitrobenzyl alcohol (CNBA) have been recorded in the regions 4000–400 cm and 4000–100 cm, respectively. The spectra were interpreted with the aid of normal coordinate analysis following a full structure optimization and force field calculations based on the density functional theory (DFT) using the standard B3LYP/6-31+G(d,p) method and ba...

The Fourier transform infrared spectra (FT-IR) and Fourier transform Raman spectra (FT Raman) of The 1-Propyl 4-Piperidone have been recorded in the regions 4000-400, 4000-100 cm -1 . The ultraviolet spectra (UV) spectra of the title molecule in the region 800-200 cm -1 . Utilizing the observed FT-IR and FT Raman spectra data, a complete vibrational assignments and analysis of the fundamental m...

Step -scan transient F ourier tran sform infrared (FT-IR ) d ifference sp ectra are often m easured in an ac-coup led con ® guration . The resu lting differential intensity sp ectra con tain both posit ive and negative bands. This condition poses problem s for d irect phase correction by the standard M ertz and Form an methods. Restricting th e calculated phase angle to the range [ 2 p /2, p /2...