Evaluating the third and fourth derivatives of spectral data

Yeow, Y. Leong, Azali, Safura, Ow, S. Yen, Wong, May C.L., and Leong, Yee-Kwong (2005) Evaluating the third and fourth derivatives of spectral data. Talanta, 68 (2). pp. 156-164.

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The problem of differentiating spectral data to yield the third and fourth derivatives is converted into one of solving an integral equation of the first kind. This equation is solved by Tikhonov regularization. The method of General Cross Validation is used to guide the choice of the regularization parameter that keeps noise amplification under control. The performance of this route to third and fourth derivative spectra is demonstrated by applying it to a number of published spectra. A computational problem associated with General Cross Validation has been identified.

Item ID: 7145
Item Type: Article (Research - C1)
ISSN: 1873-3573
Keywords: higher derivative spectra; ill-posed problem; integral equation; spectral conversion; Tikhonov regularization
Date Deposited: 18 Mar 2010 05:04
FoR Codes: 03 CHEMICAL SCIENCES > 0306 Physical Chemistry (incl Structural) > 030606 Structural Chemistry and Spectroscopy @ 60%
09 ENGINEERING > 0904 Chemical Engineering > 090499 Chemical Engineering not elsewhere classified @ 40%
SEO Codes: 86 MANUFACTURING > 8606 Industrial Chemicals and Related Products > 860699 Industrial Chemicals and Related Products not elsewhere classified @ 100%
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