Journal ArticleDOI
Curve Resolution Using a Postulated Chemical Reaction
TLDR
In this paper, a method for resolving additive mixtures of overlapping curves by combining nonlinear regression and principal component analysis is presented, which makes use of the postulated chemical reaction, and allows one to check the reaction and estimate chemical rate and equilibrium constants.Abstract:
The paper presents a method for resolving additive mixtures of overlapping curves by combining nonlinear regression and principal component analysis. The method can be applied to spectroscopy, chromatography, etc. The method makes use of the postulated chemical reaction, and allows one to check the reaction and estimate chemical rate and equilibrium constants.read more
Citations
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Journal ArticleDOI
Investigation of equilibria in solution. Determination of equilibrium constants with the HYPERQUAD suite of programs.
TL;DR: A new suite of 10 programs concerned with equilibrium constants and solution equilibria is described, which includes data preparation programs, pretreatment programs, equilibrium constant refinement and post-run analysis.
Journal ArticleDOI
Cross-Validatory Estimation of the Number of Components in Factor and Principal Components Models
TL;DR: In this article, the rank estimation of the rank A of the matrix Y, i.e., the estimation of how much of the data y ik is signal and how much is noise, is considered.
Journal ArticleDOI
Multivariate Curve Resolution (MCR) from 2000: Progress in Concepts and Applications
Anna de Juan,Romà Tauler +1 more
TL;DR: This work is mainly oriented to give an overview of the progress of multivariate curve resolution methods in the last 5 years with the latest trends in theoretical contributions and in the field of analytical applications.
Book ChapterDOI
[8] Singular value decomposition: Application to analysis of experimental data
Eric R. Henry,James Hofrichter +1 more
TL;DR: The chapter describes the way in which the singular value decomposition of a noise-free data set for which the spectra, f, and concentration, c, vectors are known can be calculated from consideration of the integrated overlaps of these components.
Journal ArticleDOI
Chemometrics applied to unravel multicomponent processes and mixtures: Revisiting latest trends in multivariate resolution
A. de Juan,Romà Tauler +1 more
TL;DR: The multivariate resolution methods have been the tools designed to unravel this pure compound information from the non-selective mixed original experimental output as discussed by the authors, which has allowed the successful application of these methodologies to chemical problems as complex and diverse as the interpretation of protein folding processes or the resolution of spectroscopic images.
References
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Journal ArticleDOI
Asymptotic theory for principal component analysis
TL;DR: In this paper, the asymptotic distribution of the characteristic roots and vectors of a sample covariance matrix is given when the observations are from a multivariate normal distribution whose covariance matrices has characteristic roots of arbitrary multiplicity.
The use and interpretation of principal component analysis in applied research
TL;DR: In this paper, a number of generalizations of principal components have been made specially in the study of a set of variables in relation to another set known as instrumental variables, and the use of generalized principal components in applied research has been indicated.
Journal ArticleDOI
Self Modeling Curve Resolution
TL;DR: In this paper, a method for determining the shapes of two overlapping functions f 1 (x) and f 2(x) from an observed set of additive mixtures is presented.
Journal ArticleDOI
Computation of equilibrium constants for multicomponent systems from spectrophotometric data
Journal ArticleDOI
Elimination of Linear Parameters in Nonlinear Regression
TL;DR: In this article, the Gauss-Newton, the modified Newtons method due to Hartley, steepest decent, and the Marquardt compromise are discussed in detail.