SIMULTANEOUS DECOMPOSITION OF SEVERAL SPECTRA INTO THE CONSTITUENT GAUSSIAN PEAKS

被引：36

作者：

ARAGONI, MC ^{[1
]}

ARCA, M ^{[1
]}

CRISPONI, G ^{[1
]}

NURCHI, VM ^{[1
]}

机构：

[1] DIPARTIMENTO CHIM & TECNOL INORGAN & MET ORGAN,I-09124 CAGLIARI,ITALY

来源：

ANALYTICA CHIMICA ACTA | 1995年 / 316卷 / 02期

关键词：

CHEMOMETRICS; LEAST SQUARES; SPECTRAL DECOMPOSITION; COMPUTER PROGRAM;

D O I：

10.1016/0003-2670(95)00354-3

中图分类号：

O65 [分析化学];

学科分类号：

070302 ; 081704 ;

摘要：

A computer program is proposed for the decomposition of spectra into their constituent Gaussian peaks. A new feature of this program is the possibility of operating on different spectra from two or more components of variable concentration at the same time, by optimising the wavelengths of the maxima and the halfbandwidths of all the spectra while the height of each peak is optimized in each single spectrum. This distinct treatment is possible due to the fact that the Gaussian functions are linear with respect to the heights and non-linear with respect to the remaining parameters. A linear and non-linear least-squares analysis, respectively, is therefore possible. Besides its intrinsic utility in handling spectral data of different origin this procedure proves more useful than the single spectrum decomposition both in increasing the reliability of the parameters and in improving the convergence properties of the procedure.

引用

页码：195 / 204

页数：10