This paper introduced the application of support vector machines (SVM) regression method based on kernel function optimized by the rough set in the infrared spectrum quantitative calculation. According to kernel function with the rough set classification’s method, the spectrum data (characteristic wavelength section) is optimized. The kernel function leads support vector machines, and the SVM project the two-dimensional room to the multi-dimensional room, and calculate the concentration of every kind of gas in multi-component pollution gas. By using two kinds of typical spectrum data processing algorithm to make the contrast, the comparison of five kinds of gaseous mixture various proximate analysis is carried out, and when the spectrum separable rate is high, the predicted values of the three methods approach the normal value, and the average error is smaller than 0.13; but when the spectrum separable rate is low, the RS-SVM predicted value is more precise than the first two kinds. Experimental data show that the consequence is better when there are more testing types, and the precision and operation of this method is of more remarkable superiority.