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A Small-Window Moving Average-Based Fully Automated Baseline Estimation Method for Raman Spectra
Volume 66, Number 7 (July 2012) Page 757-764
H. GEORG SCHULZE, ROD B. FOIST, KADEK OKUDA, ANDRÉ IVANOV, and ROBIN F. B. TURNER*
A fully automated and model-free baseline-correction method for vibrational spectra is presented. It iteratively applies a small, but increasing, moving average window in conjunction with peak stripping to estimate spectral baselines. Peak stripping causes the area stripped from the spectrum to initially increase and then diminish as peak stripping proceeds to completion; a subsequent increase is generally indicative of the commencement of baseline stripping. Consequently, this local minimum is used as a stopping criterion. A backup is provided by a second stopping criterion based on the area under a third-order polynomial fitted to the first derivative of the current estimate of the baseline-free spectrum and also indicates whether baseline is being stripped. When the second stopping criterion is triggered instead of the first one, a proportionally scaled simulated Gaussian baseline is added to the current estimate of the baseline-free spectrum to act as an internal standard to facilitate subsequent processing and termination via the first stopping criterion. The method is conceptually simple, easy to implement, and fully automated. Good and consistent results were obtained on simulated and real Raman spectra, making it suitable for the fully automated baseline correction of large numbers of spectra.
Index Headings: Automated baseline subtraction; Model-free baseline removal; Peak stripping; Moving average; Raman spectroscopy; Vibrational spectroscopy; Baseline-free spectra.