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Sufficient conditions for unique solutions within a certain class of curve resolution models

Authors :
Smilde, A.K.
Hoefsloot, H.C.J.
Kiers, H.A.L.
Bijlsma, S.
Boelens, H.F.M.
Other departments
HIMS (FNWI)
TNO Voeding
Source :
JOURNAL OF CHEMOMETRICS, 15(4), 405-411. John Wiley and Sons Ltd, Journal of Chemometrics, 15, 405-411. John Wiley and Sons Ltd, Journal of Chemometrics, 15, 405-411
Publication Year :
2001

Abstract

Curve resolution is a class of techniques concerned with estimating profiles underlying a set of measurements of time-evolving chemical systems. In general, the estimated profiles are not unique. Both intensity and rotational ambiguities exist in the solutions of these problems. Constraints can be imposed on the solution to decrease the ambiguity. Some chemical systems show closure. It is proven that imposing a closure constraint is sufficient to solve the intensity ambiguity but not the rotational ambiguity. Some curve resolution techniques are concerned with estimating reaction rate or equilibrium constants from measurements of evolving systems. Then a kinetic model is imposed on the measured data. It is proven that imposing a certain class of kinetic models is sufficient to solve both the rotational and the intensity ambiguity. Copyright (C) 2001 John Wiley gr Sons, Ltd

Subjects

Subjects :
Nutrition

Details

Language :
English
ISSN :
08869383
Database :
OpenAIRE
Journal :
JOURNAL OF CHEMOMETRICS, 15(4), 405-411. John Wiley and Sons Ltd, Journal of Chemometrics, 15, 405-411. John Wiley and Sons Ltd, Journal of Chemometrics, 15, 405-411
Accession number :
edsair.dedup.wf.001..2a65c26ab4e789113a0571f0b7e2f983