[Optimizing Savitzky-Golay Parameters and Its Smoothing Pretreatment for FTIR Gas Spectra].

In the smoothing pretreatment for the quantitative analysis of hydrocarbon mixed gases by Fourier transform infrared analysis (FTIR), the Savitzky- Golay filter is usually used as one of the smoothing preprocessing methods in the Fourier transform infrared spectrum data smoothing pretreatment. However, the parameters of the Savitzky-Golay filter such as the polynomial order and frame size are not easy to decide. There is no one unified choice basis. Users usually adopt multiple sets in the special data set to try, and then select a set of relatively optimal data as the optimizing parameters of the Savitzky-Golay filter. The optimal selection method of the Savitzky-Golay filter parameters was explored, and the concrete calculation equations were deduced according to the relation among the normalized cut-off frequency, the normalized beginning frequency of the stopband, the normalized first side lobe peak frequency of the stopband, the normalized first side lobe peak amplitude with the polynomial order and frame size of the Savitzky-Golay filter parameters. Then when the polynomial order and frame size are set as 8 and 11 respectively according the above conclusion and the characteristics of the actual spectral data, the Savitzky - Golay filter smoothing effect is optimum. Through the acquisition the concentration of 0.1%, 0.2%, 0.5%, 1%, 2%, 5% for the actual CH4 spectra, the relative maximum and minimum error of the raw spectra converted absorbance were 17.230 5% and 0.243 0% respectively, and the relative maximum and minimum error of the smooth spectra converted absorbance were 0.088 0% and 0.088 0% respectively in the second absorption peak. The relative error of converted absorbance was basically stable through the Savitzky-Golay filter after the spectral data preprocessing and it was relatively low, so, it laid a foundation for the late spectral data accurate qualitative and quantitative analysis.

[The spectral characteristic wavelength selection and parameter optimization based on Tikhonov regularization].

In the multicomponent mixture hydrocarbon gases Fourier transform infrared (FTIR) quantitative analysis, especially for light alkane gases, it is not easy to establish the quantitative analysis model because their IR spectra absorption peaks are seriously overlapped. Aiming at this problem, the Tikhonov regularization algorithm was used to select the characteristic wavelengths for seven kinds of light alkane mixture gases FTIR which are composed with methane, ethane, propane, iso-butane, n-butane, iso-pentane and n-pentane. And then the wavelength selection was used to establish the quantitative analysis model. By comparing the analysis characteristics wavelength selection and TR parameters optimization of the mixed gases in the infrared all wave band, the first absorption peak band and the second peak band, the characteristic wavelength of 7 kinds of gases were selected by Tikhonov algorithm. The wavelength selection and Tikhonov regularization parameters were used to test the actual measured methane spectral data, and then we got that with other gas components the max cross sensitivity was 11.153 7%, the minimum cross sensitivity was 1.239 7%, and the root mean square prediction error was 0.004 8. The Tikhonov regularization algorithm effectively enhanced the accuracy in the light alkane mixed gas quantitative analysis. The feasibility of alkane gases mixture Fourier transform infrared spectrum wavelength selection was preliminarily verified by using the Tikhonov regularization algorithm.

[Using 2-DCOS to identify the molecular spectrum peaks for the isomer in the multi-component mixture gases Fourier transform infrared analysis].

The generalized two-dimensional correlation spectroscopy and Fourier transform infrared were used to identify hydrocarbon isomers in the mixed gases for absorption spectra resolution enhancement. The Fourier transform infrared spectrum of n-butane and iso-butane and the two-dimensional correlation infrared spectrum of concentration perturbation were used for analysis as an example. The all band and the main absorption peak wavelengths of Fourier transform infrared spectrum for single component gas showed that the spectra are similar, and if they were mixed together, absorption peaks overlap and peak is difficult to identify. The synchronous and asynchronous spectrum of two-dimensional correlation spectrum can clearly identify the iso-butane and normal butane and their respective characteristic absorption peak intensity. Iso-butane has strong absorption characteristics spectrum lines at 2,893, 2,954 and 2,893 cm(-1), and n-butane at 2,895 and 2,965 cm(-1). The analysis result in this paper preliminary verified that the two-dimensional infrared correlation spectroscopy can be used for resolution enhancement in Fourier transform infrared spectrum quantitative analysis.

[Quantitative analysis of transformer oil dissolved gases using FTIR].

For the defects of requiring carrier gas and regular calibration, and low safety using chromatography to on line monitor transformer dissolved gases, it was attempted to establish a dissolved gas analysis system based on Fourier transform infrared spectroscopy. Taking into account the small amount of characteristic gases, many components, detection limit and safety requirements and the difficulty of degasser to put an end to the presence of interference gas, the quantitative analysis model was established based on sparse partial least squares, piecewise section correction and feature variable extraction algorithm using improvement TR regularization. With the characteristic gas of CH4, C2H6, C2H6, and CO2, the results show that using FTIR meets DGA requirements with the spectrum wave number resolution of 1 cm(-1) and optical path of 10 cm.