[Spectral analysis of nitrofurantoin in the terahertz frequency range].

The present article measured the absorption coefficient spectra and refractive index spectra of nitrofurantoin original drug, which is one kind of nitrofuran drugs, in the terahertz frequency range from 0.2 to 1.8 THz using terahertz time-domain spectroscopy. The results showed that there exist a number of characteristic absorption peaks of nitrofurantoin with different intensity in the range and the absorption coefficient spectra can be used to identify nitrofurantoin. The article also simulated absorption coefficient spectra of nitrofurantoin molecule within 0.2 - 1.8 THz using density functional theory by Gaussian software, and vibrational modes of some peaks in the experimental absorption coefficient spectra were analyzed and identified. The results show that the experimental absorption peaks at 1.25 and 1.60 THz correspond with the theoretical peaks at 1.30 and 1.67 THz, and these experimental peaks were caused by intramolecular vibrational modes of nitrofurantoin.

[Terahertz time-domain spectroscopy of ractopamine hydrochloride].

The terahertz spectra of Ractopamine hydrochloride in the range of 0.2 to 2.2 THz was obtained by THz time-domain spectroscopy, and the absorption and refraction spectra of Ractopamine hydrochloride was got meanwhile. The structure and vibrational frequencies of Ractopamine molecule in the THz range were simulated by density functional theory. The difference between experimental and theoretical results was analyzed. And assisted by Gaussian View 3.09, the origin of the vibrational frequencies was recognized. The results show that besides the intramolecular vibrations, THz absorption of Ractopamine hydrochloride originated from the intermolecular hydrogen bond network and Van der Waals force between molecules. This study demonstrated the feasibility of time-domain terahertz spectroscopy for the identification of Ractopamine hydrochloride and provided a new way for the detection of Ractopamine hydrochloride.

[Terahertz time-domain spectroscopy of Clenbuterol hydrochloride].

The terahertz spectra of Clenbuterol hydrochloride in the range of 0.2 to 2.6 THz were obtained by THz time-domain spectroscopy, the absorption and refraction spectra of Clenbuterol hydrochloride was got meanwhile. The structure and vibrational frequencies of Clenbuterol molecule, Clenbuterol hydrochloride molecule and Clenbuterol hydrochloride crystal in the THz range were simulated. Based on the difference between experimental and theoretical results, the origin of the vibrational frequencies was analyzed. This study demonstrated the feasibility of time-domain terahertz spectroscopy for the identification of Clenbuterol hydrochloride and provides a new way for the detection of Clenbuterol hydrochloride.

[Terahertz spectroscopic investigation of elaidic acid].

The optical properties of elaidic acid in the THz band were investigated by using THz time-domain spectroscopy (THZ-TDS). The absorption and refractive index spectra in the frequency range from 0.5 to 2.5 THz were obtained at room temperature under nitrogen atmosphere, and the results show that elaidic acid had some characteristic absorption peaks, and the average refractive index of the sample was 1.43. The structure and vibrational frequencies of elaidic acid molecule in the THz range were simulated by the B3LYP algorithm of density functional theory, and the THz characteristic absorption peaks of elaidic acid molecule were identified by using Gaussian View software. The results show that the experimental and theoretical results agree in general, and the observed absorption peaks in the THz range were mainly caused by the intramolecular and intermolecular vibrations jointly. At the same time, the fingerprint spectra of elaidic acid in the THz band verify that the time-domain terahertz spectroscopy can be used to detect oleic acid, and this study provides a new experimental method for the detection of trans fatty acids in food.

[Terahertz spectroscopic investigation of organophosphorus pesticide parathion-methyl].

The present paper reports the theoretical and experimental vibrational spectra of organophosphorus pesticide parathion-methyl in the frequency range from 0.2 to 2.0 THz respectively. Under the room temperature and nitrogen conditions, the absorption peaks were found at 0.65, 1.33, 1.81 and 1.91 THz, and the average refractive index was 1.39 based on the terahertz time-domain spectroscopy (THz-TDS). In parallel with the experimental study, density functional theory (DFT) was applied to obtain the structure and vibrational frequencies of parathion-methyl in the terahertz region. The calculated results are in reasonable agreement with the experimental data. The absorption features are caused by the collective vibrational and torsional modes, and the different absorption peaks correspond to different vibrational modes.

[Terahertz time-domain spectroscopy of L-ascorbic acid].

The present paper reports the theoretical and experimental vibrational frequencies of L-ascorbic acid in the frequency range from 0.2 to 2.4 THz respectively. The vibrational frequencies of L-ascorbic acid in the THz range were simulated by Becke-3-Lee-Yang-Parr (B3LYP) algorithm of density functional theory. Simultaneously, the absorption and refractive index spectra of L-ascorbic acid were obtained using terahertz time-domain spectroscopy (THz-TDS). Based on the results from density functional calculations, the observed vibrational peaks were assigned with the aid of Gaussian View 3.07. Finally, the tera-hertz absorption spectra of tablets of vitamin C were compared with those of L-ascorbic acid. It was found that L-ascorbic acid had some distinct fingerprint spectra in the THz region and the theoretical results were in good agreement with the experimental results. The observed vibrational peaks were induced jointly by the intramolecular and intermolecular vibrations. The absorption peaks of L-ascorbic acid could be observed in the absorption spectra of the tablets of vitamin C. Our research is helpful to understanding the role of L-ascorbic acid in biological reactions. Still, the research results show the potential of the application of THz-TDS in the quantification of L-ascorbic acid.

[Terahertz spectroscopic investigation of imidacloprid].

Terahertz radiation generated by ultra short laser pulses has a broad band width in the far-infrared range. Terahertz wave interacting with materials is a new research field. In this paper, we performed measurement of absorption coefficient and refractive index of imidacloprid in the frequency range 0.2-2.0 THz at room temperature by THz-TDS. The results indicate that imidacloprid has absorption fingerprints in this frequency range, and the absorption coefficient increases with the frequency. The average refractive index of imidacloprid is 1.65, and the refractive index of imidacloprid increases slightly with frequency. A semi-empirical theory was applied to obtain the structure and vibrational frequencies of the imidacloprid molecules in THz region. The calculated results agree well with the experimental data. The absorption features are caused by the collective vibrational and torsional modes, and different absorption peaks correspond to different vibrational modes. The comparison between experimental and theoretical study shows that far-infrared absorption features are highly sensitive to the structure and spatial arrangement of the molecules. THz-TDS is a potential tool to understand the collective vibrational modes and conformational structures of biomolecules.

[Terahertz spectroscopic investigation of crystalline beta-D-galactopyranose].

In order to deeply understand the spectral characteristics of beta-D-galactopyranose in the terahertz region, terahertz time-domain spectroscopy was used to measure the absorption coefficient and refractive index in the frequency range 0.3-3.0 THz at room temperature, and Fourier transform infrared spectroscopy was also used to obtain the absorption spectrum between 1.5 and 19.5 THz. In parallel with the experimental study, the 6-311+G * * basis set and density functional theory(DFT) were applied to obtain the structure and vibrational frequencies of the isolated beta-D-galactopyranose molecule at in phase. The observed vibrational spectra were assigned according to the DFT calculations. Results show that the theoretical calculations are in good agreement with the experimental data except somewhat blue shifts due to the intermolecular interactions. The observed resonances at the high frequency above 6 THz originate from distinct intra-molecular vibrational modes, while at the low frequency below 6 THz the observed resonances are dominated by vibrations of hydrogen bonds between the molecules or phonon modes. The comparison of experimental and theoretical studies shows that far-infrared absorption features are highly sensitive to the structure and spatial arrangement of molecules.

Ant colony system algorithm for the optimization of beer fermentation control.

Beer fermentation is a dynamic process that must be guided along a temperature profile to obtain the desired results. Ant colony system algorithm was applied to optimize the kinetic model of this process. During a fixed period of fermentation time, a series of different temperature profiles of the mixture were constructed. An optimal one was chosen at last. Optimal temperature profile maximized the final ethanol production and minimized the byproducts concentration and spoilage risk. The satisfactory results obtained did not require much computation effort.