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Second-Derivative Variance Minimization Method for Automated Spectral Subtraction

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Abstract:

A new second-derivative variance minimization (SDVM) procedure is used to automatically extract spectra of a dilute component (solute) from a mixture whose spectrum is dominated by a major component (solvent). This procedure involves the subtraction of Savitzky-Golay second-derivative preprocessed pure solvent and mixture spectra by minimizing the variance of the difference spectrum. The resulting undifferentiated output spectra contain primarily features associated with the solute and/or solute-induced perturbations of the solvent. The SDVM method is found to outperform several related methods, including a previously proposed derivative minimization method, as demonstrated using 1000 randomly generated solute/solvent synthetic spectral pairs and experimental Raman spectra of dilute solutions of benzene in n-hexane and water in acetone. The former experimental solution produced SDVM difference spectra containing benzene bands with virtually no n-hexane interference, while the latter revealed water-induced shifts in acetone spectral features. Several other types of SDVM applications, such as the spectroscopic analysis of layered composites, are discussed.

Keywords: DIFFERENCE SPECTROSCOPY; RAMAN; SAVITZKY-GOLAY; SOLVENT SHELL SPECTROSCOPY; SOLVENT SUBTRACTION; SPECTRAL SUBTRACTION; VARIANCE MINIMIZATION

Document Type: Research Article

DOI: http://dx.doi.org/10.1366/000370204322886609

Affiliations: Purdue University, Department of Chemistry, West Lafayette, Indiana 47907

Publication date: March 1, 2004

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