Multichannel Fourier transform spectrometers utilizing image sensing devices are reviewed along with the instrumental design concepts. Although the idea itself is fairly simple, a photographic plate in holographic spectroscopy is replaced by an image sensor, there are stringent requirements to be satisfied in order to realize the system for field use. Mainly two types of the instrument, which are characterized by the Sagnac common-path interferometer and the polarization interferometer optics, respectively, are described with regard to their system performances. Examples of the system operation introduced show that Fourier transform spectrometers without mechanical moving parts play an important role in a variety of spectroscopic applications under severe surroundings. In a summary, methods for the resolution enhancement and comments on the signal-to-noise ratio are also included. 相似文献
Based on the Fourier transform IR spectroscopy together with the published NMR and X-ray data, it was shown that cyclic co-operative
intramolecular hydrogen bond in calix[n]arene (n = 4, 6, 8) molecules is mainly responsible for their conformational state irrespective of the presence or absence of bulky
substituents at the upper rim of the molecules. In accordance with the size of a macrocycle (n = 4, 6, 8), the stable conformation, secured by such a hydrogen bond, constitutes a cone, a pinched cone, and a pleated loop, respectively. The new, potentially competing system of hydrogen bonds in calix[6]arenes with 3-carboxymethyl-1-adamantyl
substituents does not affect the conformational state of the macrocycle and its H-bonding. Six carboxy groups at the upper
rim form in pairs three cyclic dimers, which does not disturb the hydrogen bonds of the hydroxy groups and the conformation
of the macrocycle. In addition, the cavity of the molecule is considerably enlarged. The removal or rearrangement of the guest
molecules in the solid calixarene by heating up to 180 °C only slightly affects the conformational state of macrocycles bearing
bulky substituents, whereas in calixarenes devoid of such substituents, the similar procedure leads to somewhat of a distortion
of the macrocycles (judging from the IR spectral indications of hydrogen bonding).
Published in Russian in Izvestiya Akademii Nauk. Seriya Khimicheskaya, No. 6, pp. 1062–1068, June, 2007. 相似文献
This study presents the investigation of bioconjugating ability of near-infrared (NIR) CdSeTe/ZnS quantum dots (QDs) (710 nm) and visible CdSe QDs (595 nm) in immunofluorescent staining for cancer biomarkers in gastric cancer tissues probed with the homemade Hadamard transform (HT) spectral imaging microscope and a commercial multispectral imaging system. The results show that imunostaining ability of NIR QDs probes is stronger than that of visible QDs when the two kinds of QDs are simultaneously used to probe the cancer biomarkers such as cytokeratin 20 (CK20) and proliferating cell nuclear antigen (PCNA) in gastric cancer tissues. Moreover, when the two QDs probes are used for immunostaining successively for the same target molecules, staining order has great influences on the final results due to their different conjugating ability to the marker proteins. The results imply that NIR QDs hold more promise for real-time imaging of tumor tissues due to its higher sensitivity and contrast. In addition, the results also demonstrate the potential of Hadamard transform spectral imaging as a useful tool in biomedical analysis and quantitative evaluation for tumor tissues. 相似文献
Laser irradiation on hard tissue has produced a resistant surface that is likely to prevent caries. In this study, human enamel and dentine were exposed to nanosecond pulsed Nd:YAG laser with energy densities of 20-40 J/cm(2) and pulse width of 6 ns inducing chemical changes in these tissues. Infrared analysis of human dental enamel and dentine was performed using the KBr method (2mg sample/300 mg KBr). A correlation between non-lased and lased spectra was performed that gives an indication of the changes in organic and inorganic compounds after laser-tissue interaction. Spectra of teeth simultaneously show the inorganic and organic parts of the tissue. The principal bands: amide bands A, I, II, and III from the collagen-matrix, phosphate from the mineral content, and carbonate bands were identified. The normalized area of peak versus peak position was determined. Changes of the bands attributed to the collagen matrix were verified after Nd:YAG irradiation. The present results suggest a chemical modification of organic and mineral compounds by laser. The spectral results indicated an alteration in the absorption bands relative to, essentially, organic compounds. 相似文献
Below, we briefly report on the progress in the development of the Filter Diagonalization technique when filtering is carried out with the aid of Finite Fourier Transform (FFT) eigenfunctions. During recent years interest in these functions, also known as ‘prolates’, or ‘slepians’, has increased among scientists doing research in the field of signal processing. The main explanation to this follows from the set of very special extremal and orthogonality properties exibited by the FFT eigenfunctions. Recent results of Walter and Shen on sampling with prolate spheroidal functions will necessary produce a new wave of interest. In the presented, Filter diagonalization machinery, we show that the sampling formula of Walter and Shen simplifies essentially the computation of matrix elements as certain 2D–integrals involving FFT eigenfunctions. 相似文献
IR spectroscopy was coupled with the matrix isolation technique to study the molecular complex formed between C3O2 and HCl and its photodissociation. The vibrational frequencies of the complex were compared with those of HCl and C3O2 monomers. For C3O2, a bent structure was characterized in the solid environment.
The vibrational frequencies were calculated in the 4000–400 cm−1 range using an ab initio method at the MP2/6-31G** level for the most stable complex; these frequencies describe the hydrogen interaction with the central carbon atom of C3O2 (T complex). The measured shifts between the vibrational mode frequencies of the complex and monomers were in good agreement with the calculated values.
Broad-band UV irradiation ( > 230 nm) of the T complex leads preferentially to ketene chloride and carbon monoxide. Ketene chloride formation can be explained by the reaction between HCl and the carbene C2O, which results from photo-dissociation at the C=CO bond of C3O2. 相似文献
Pulps obtained from ethanol/water cooking of sugarcane bagasse were treated at different times using xylanase enzyme obtained
from Thermomyces lanuginosus IOC-4145 or commercially (Cartazyme HS, Sandoz Products Ltd.). The enzyme dosage was 18 IU per g of dry pulp and the time
varied from 4 h to 12 h. When xylanase from T. lanuginosus was used, the kappa number and viscosity improved independently of the processing time used (4 h, 8 h, and 12 h). After chemical
evaluation, the obtained pulps were classified using Fourier Transformed Infra-Red Spectroscopy and Principal Component Analysis.
The results showed that the first three principal components explained more than 90 % of the total variance of the pulp spectra. 相似文献
Summary A novel formulation of MP2 theory is presented which starts from the Laplace transform MP2 ansatz, and subsequently moves from a molecular orbital (MO) representation to an atomic orbital (AO) representation. Consequently, the new formulation is denoted AO-MP2. As in traditional MP2 approaches electron repulsion integrals still need to be transformed. Strict bounds on the individual MP2 energy contribution of each intermediate four-index quantity allow to screen off numerically insignificant integrals with a single threshold parameter. Implicit in our formulation is a bound to two-particle density matrix elements. For small molecules the computational cost for AO-MP2 calculations is about a factor of 100 higher than for traditional MO-based approaches, but due to screening the computational effort in larger systems will only grow with the fourth power of the size of the system (or less) as is demonstrated both in theory and in application. MP2 calculations on (non-metallic) crystalline systems seem to be a feasible extension of the Laplace transform approach. In large molecules the AO-MP2 ansatz allows massively parallel MP2 calculations without input/output of four-index quantities provided that each processor has in-core memory for a limited number of two-index quantities. Energy gradient formulas for the AO-MP2 approach are derived.Dedicated to Prof. W. Kutzelnigg whose books on theoretical chemistry aroused my interest in this field 相似文献