Making reference samples redundant

被引：41

作者：

Kubista, M ^{[1
]}

Nygren, J ^{[1
]}

Elbergali, A ^{[1
]}

Sjöback, R ^{[1
]}

机构：

[1] Chalmers Univ Technol, Dept Biochem & Biophys, SE-41390 Gothenburg, Sweden

来源：

CRITICAL REVIEWS IN ANALYTICAL CHEMISTRY | 1999年 / 29卷 / 01期

关键词：

chemometrics; spectroscopy; fluorescence; UV-VIS; procrustes rotation; physical constraints; equilibrium;

D O I：

10.1080/10408349891199275

中图分类号：

O65 [分析化学];

学科分类号：

070302 ; 081704 ;

摘要：

Chemometric methods to analyze spectroscopic data without using reference spectra are discussed. The data are first decomposed into principal components, and the number of contributing species is determined by statistical tests. The principal components are then rotated to produce spectroscopic responses and concentration profiles of the chemical species present. Samples that vary in a physical property like pH, total concentration, temperature, or ionic strength, are analyzed by regular 1-dimensional spectroscopy assuming that the components are in chemical equilibrium. Samples containing noninteracting compounds are analyzed by multidimensional spectroscopy, and the principal components are calculated by Procrustes rotation. Several applications of the two approaches on absorption and fluorescence data are presented.

引用

页码：1 / 28

页数：28

共 29 条

[1] Generalized rank annihilation method applied to a single multicomponent pulsed gradient spin echo NMR data set [J].

Antalek, B ;

Windig, W .

JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 1996, 118 (42) :10331-10332

[2] An ATR-FTIR study of glyphosate and its Fe(III) complex in aqueous solution [J].

Barja, BC ;

Afonso, MD .

ENVIRONMENTAL SCIENCE & TECHNOLOGY, 1998, 32 (21) :3331-3335

[3] A method for the measurement of site-specific tautomeric and zwitterionic microspecies equilibrium constants [J].

DAngelo, JC ;

Collette, TW .

ANALYTICAL CHEMISTRY, 1997, 69 (08) :1642-1650

[4] An automated procedure to predict the number of components in spectroscopic data [J].

Elbergali, A ;

Nygren, J ;

Kubista, M .

ANALYTICA CHIMICA ACTA, 1999, 379 (1-2) :143-158

[5] BINDING OF 4',6-DIAMIDINO-2-PHENYLINDOLE (DAPI) TO AT REGIONS OF DNA - EVIDENCE FOR AN ALLOSTERIC CONFORMATIONAL CHANGE [J].

ERIKSSON, S ;

KIM, SK ;

KUBISTA, M ;

NORDEN, B .

BIOCHEMISTRY, 1993, 32 (12) :2987-2998

[6]

IBRAGHIMOV IV, 1998, MATRIX METHODS ALGOR

[7]

IBRAGHIMOV IV, 1999, UNPUB

[8] A NEW METHOD FOR THE ANALYSIS OF CORRELATED DATA USING PROCRUSTES ROTATION WHICH IS SUITABLE FOR SPECTRAL-ANALYSIS [J].

KUBISTA, M .

CHEMOMETRICS AND INTELLIGENT LABORATORY SYSTEMS, 1990, 7 (03) :273-279

[9] QUANTITATIVE SPECTRAL-ANALYSIS OF MULTICOMPONENT EQUILIBRIA [J].

KUBISTA, M ;

SJOBACK, R ;

NYGREN, J .

ANALYTICA CHIMICA ACTA, 1995, 302 (01) :121-125

[10] DETERMINATION OF EQUILIBRIUM-CONSTANTS BY CHEMOMETRIC ANALYSIS OF SPECTROSCOPIC DATA [J].

KUBISTA, M ;

SJOBACK, R ;

ALBINSSON, B .

ANALYTICAL CHEMISTRY, 1993, 65 (08) :994-998

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