A COMPARISON OF OPTIMIZATION METHODS FOR FITTING CURVES TO INFRARED BAND ENVELOPES

作者: J. Pitha , R. Norman Jones

DOI: 10.1139/V66-445

关键词: GaussNumerical analysisInfrared spectroscopyNon-linear least squaresLorentz transformationInfraredMathematical analysisAnalytic functionCauchy distributionChemistry

摘要: A comparison has been made of seven numerical methods fitting infrared absorption band envelopes with analytical functions using nonlinear least squares approximations. Gauss and Cauchy (Lorentz...

参考文章(19)
Edwin D. Becker, Infrared studies of hydrogen bonding in alcohol-base systems Spectrochimica Acta. ,vol. 17, pp. 436- 447 ,(1961) , 10.1016/0371-1951(61)80095-7
Stanley Abramowitz, Robert P. Bauman, Measurement of Infrared Band Contours in Solution The Journal of Chemical Physics. ,vol. 39, pp. 2757- 2767 ,(1963) , 10.1063/1.1734094
H. A. Spang, III, A Review of Minimization Techniques for Nonlinear Functions Siam Review. ,vol. 4, pp. 343- 365 ,(1962) , 10.1137/1004089
D. Papoušek, J. Plíva, Mathematical resolution of overlapping spectrum lines by the method of damped least squares Collection of Czechoslovak Chemical Communications. ,vol. 30, pp. 3007- 3015 ,(1965) , 10.1135/CCCC19653007
R. N. Maddison, A Procedure for Nonlinear Least Squares Refinement in Adverse Practical Conditions Journal of the ACM. ,vol. 13, pp. 124- 134 ,(1966) , 10.1145/321312.321322
R. Fletcher, M. J. D. Powell, A Rapidly Convergent Descent Method for Minimization The Computer Journal. ,vol. 6, pp. 163- 168 ,(1963) , 10.1093/COMJNL/6.2.163
Hiroshi Shimizu, Time‐Correlation Function of Molecular Random Motion and Shape of Spectral Bands The Journal of Chemical Physics. ,vol. 43, pp. 2453- 2465 ,(1965) , 10.1063/1.1697145
D. G. Luenberger, U. E. Dennis, Computational Methods for Resolution of Mass Spectra. Analytical Chemistry. ,vol. 38, pp. 715- 720 ,(1966) , 10.1021/AC60238A011
P. D. Klein, B. A. Kunze-Falkner, ANALYSIS OF CHROMATOGRAPHIC PEAK DISPLACEMENT AND BAND BROADENING BY IMPURITIES. Analytical Chemistry. ,vol. 37, pp. 1245- 1249 ,(1965) , 10.1021/AC60229A019