A general computational method for converting normal spectra into derivative spectra.

Y Leong Yeow; Y K Leong

doi:10.1366/0003702053946056

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A general computational method for converting normal spectra into derivative spectra.

Y Leong Yeow·Y K Leong

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Abstract

The mathematical problem of converting a normal spectrum into the corresponding first- and second-derivative spectra is formulated as an integral equation of the first kind. Tikhonov regularization is then applied to solve the spectral conversion problem. The end result is a set of linear algebraic equations that takes in as input the original spectrum and produces as output the second-derivative spectrum, which is then integrated to yield the first-derivative spectrum. Noise amplification is kept under control by adjusting the regularization parameter (guided by generalized cross-validation) in the algebraic equations. The performance of this procedure is demonstrated by applying it to different types of spectral data taken from the literature.

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Algorithms Computer Simulation Models, Chemical Models, Statistical Numerical Analysis, Computer-Assisted Spectrum Analysis Comparative Study Evaluation Study Journal Article Validation Study

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Y Leong Yeow, Y K Leong. 2005. A general computational method for converting normal spectra into derivative spectra.. https://doi.org/10.1366/0003702053946056

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