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Baseline drift spectra are used for quantitative and qualitative analysis, which can easily lead to inaccurate or even wrong results. Although there are several baseline correction methods based on penalized least squares, they all have one or more parameters that must be optimized by users. For this purpose, an automatic baseline correction method based on penalized least squares is proposed in this paper. The algorithm first linearly expands the ends of the spectrum signal, and a Gaussian peak is added to the expanded range. Then, the whole spectrum is corrected by the adaptive smoothness parameter penalized least squares (asPLS) method, that is, by turning the smoothing parameter λ of asPLS to obtain a different root-mean-square error (RMSE) in the extended range, the optimal λ is selected with minimal RMSE. Finally, the baseline of the original signal is well estimated by asPLS with the optimal λ. The paper concludes with the experimental results on the simulated spectra and measured infrared spectra, demonstrating that the proposed method can automatically deal with different types of baseline drift.

The ultraviolet (UV) absorption peaks of NaCl, NaOH, and β -phenylethylamine (PEA) in an aqueous solution move toward redshift. We proposed the peak area method for the quantitative analysis of PEA, NaCl, and NaOH. First, we obtained the predictable regularities of the redshift of the single component sample. Then, we obtained the regularities of the redshift of the UV spectrum for the mixture by the peak height and peak area methods. Finally, the BP-ANN algorithm was applied to determine the concentration of the mixture using the peak height and peak area method. The results of the testing set showed that correlation coefficients ( R 2 ) of 0.992, 0.993, and 0.992 were obtained by peak height method and 0.997, 0.998, and 0.998 were obtained by peak area method for NaCl, NaOH, and PEA, respectively. Meanwhile, the relative errors of the prediction of NaCl, NaOH, and PEA obtained by peak area method were less than 3%, whereas the REP of NaCl, NaOH, and PEA obtained by peak height method were more than 5%. Compared with the results of the peak height method, the results showed that the peak area was more accurate than the peak height in predicting the redshift of the UV spectrum.

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