Due to the simultaneous presence of two polar functional groups and flexible spatial structure, Aminoethanol (AE) is a model system for investigating the relationship between intramolecular hydrogen bonding and conformational equlibrium. In addition, Aminoethanol and their derivatives exhibit remarkable efficacy in the reversible capture of carbon dioxide. The intramoleculr hydrogen bond of 2-AE is determined by a subtle balance between electrostatic interactions, Van der Waals interactions, and steric effects. Changing the polarity of functional groups can regulate the strength of intramolecular hydrogen bonds. In this work, using spontaneous Raman spectroscopy combined with theoretical calculations, we investigated the effect of N-terminated substitution group on intramolecular hydrogen bond. When the H atom of NH2 functional group is replaced by electron-donating groups such as methyl and ethyl, it was observed experimentally that the red-shift of OH stretching vibration frequency caused by O-H... N intramolecular hydrogen bonding increases significantly and then the corresponding peak intensity increases. This indicates that with the introduction of substitutions on the N atom, the O-H... N intramolecular hydrogen bond in 2-AE is enhanced and the corresponding conformational population increases. The results of AIM and NCI analysis are consistent with experimental observations. These results provide insights for regulating the strength of intramolecular hydrogen bonds and also contribute to the strategy of CO2 capture.
To address the impact of noise in spectral signals on gas detection accuracy and sensitivity, this paper carries out a study of a singular value decomposition denoising algorithm based on a genetic algorithm and fast Fourier transform. Aiming at the optimization problem of two key parameters (structure of Toeplitz matrix and effective singular value order) in the smooth filtering algorithm of singular value decomposition, this paper uses a genetic algorithm to optimize the number of rows of the reconstructed Toeplitz matrix and determines the effective singular value order by performing fast Fourier transform on the constructed differential spectral signal. To test the effectiveness of the self-established singular value decomposition denoising algorithm, a detailed filtering and noise reduction analysis study is carried out on the simulated spectrum and experimentally measured signals with the absorption spectrum of atmospheric oxygen molecules as the analysis object, and compared with the traditional S-G filtering algorithm, wavelet transform denoising and principal component analysis denoising algorithm. The results show that the singular value decomposition denoising algorithm established in this paper has obvious superiority in suppressing noise, which can more effectively improve the signal-to-noise ratio and reduce the root-mean-square error of the spectral signal, thus improving the gas detection accuracy and sensitivity of the spectral experimental system.
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