Indirect spectral hard modeling for the analysis of reactive and interacting mixtures

被引:148
作者
Alsmeyer, F [1 ]
Koss, HJ
Marquardt, W
机构
[1] Rhein Westfal TH Aachen, Lehrstuhl Prozesstechn, D-52056 Aachen, Germany
[2] Rhein Westfal TH Aachen, Lehrstuhl Tech Thermodynam, D-52056 Aachen, Germany
关键词
calibration; parametric models; hard models; multivariate models; reactive systems;
D O I
10.1366/0003702041655368
中图分类号
TH7 [仪器、仪表];
学科分类号
0804 ; 080401 ; 081102 ;
摘要
We present an indirect hard modeling (HIM) approach for the quantitative analysis of reactive multicomponent mixtures with intermolecular interaction. It can be used when it is not possible to obtain calibration data in the composition region of interest. The goal of this work, specifically, is to analyze reactive systems, although the validation of the method is done with nonreactive systems. Compared to conventional hard modeling, the new approach reduces the manual work required for modeling and renders unnecessary the assignment of bands in mixture spectra to individual components. It is based on parametric models of the pure component spectra that are made just flexible enough to fit the spectra of the unknown mixtures, and it only requires small calibration data sets that may lie in different regions of the composition space. The application to infrared (IR) and Raman spectra of multicomponent systems is discussed.
引用
收藏
页码:975 / 985
页数:11
相关论文
共 27 条
[1]   Automatic generation of peak-shaped models [J].
Alsmeyer, F ;
Marquardt, W .
APPLIED SPECTROSCOPY, 2004, 58 (08) :986-994
[2]   A new method for phase equilibrium measurements in reacting mixtures [J].
Alsmeyer, F ;
Marquardt, W ;
Olf, G .
FLUID PHASE EQUILIBRIA, 2002, 203 (1-2) :31-51
[3]  
ALSMEYER F, 2003, THESIS RWTH AACHEN U
[4]  
[Anonymous], IR SPEKTROSKOPIE
[5]  
[Anonymous], 1989, MULTIVARIATE CALIBRA
[6]   Resolution of overlapping UV-Vis absorption bands and quantitative analysis [J].
Antonov, L ;
Nedeltcheva, D .
CHEMICAL SOCIETY REVIEWS, 2000, 29 (03) :217-227
[7]   Model-based measurement of diffusion using Raman spectroscopy [J].
Bardow, A ;
Marquardt, W ;
Göke, V ;
Koss, HJ ;
Lucas, K .
AICHE JOURNAL, 2003, 49 (02) :323-334
[8]   An analytical derivation of a popular approximation of the Voigt function for quantification of NMR spectra [J].
Bruce, SD ;
Higinbotham, J ;
Marshall, I ;
Beswick, PH .
JOURNAL OF MAGNETIC RESONANCE, 2000, 142 (01) :57-63
[9]  
BUSCH J, 2002, OPTIEMIERUNGSBASIERT
[10]   ON CALCULATION OF ABSOLUTE RAMAN SCATTERING CROSS SECTIONS FROM RAMAN SCATTERING COEFFICIENTS [J].
ECKHARDT, G ;
WAGNER, WG .
JOURNAL OF MOLECULAR SPECTROSCOPY, 1966, 19 (04) :407-+