Multivariate Curve Resolution and Trilinear Decomposition Methods in the Analysis of Stopped-Flow Kinetic Data for Binary Amino Acid Mixtures

Saurina, Javier; Hernández-Cassou, Santiago; Tauler, Romà

doi:10.1021/ac9608984

Cited by 75 publications

(34 citation statements)

References 32 publications

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“…Spectroscopic evidence indicates that the reaction of 1,2-naphthoquinone is with the amino group of the amino acids [19]. 1,2-Naphthoquinone-4-sulfonate has been applied to the determination of amino acids through the formation of highly coloured compounds [20][21][22][23][24]. Substituted naphthoquinones therefore represent a class of compounds of significant interest as potential fingermark detection reagents.…”

Section: Introductionmentioning

confidence: 99%

Substituted naphthoquinones as novel amino acid sensitive reagents for the detection of latent fingermarks on paper surfaces

Jelly¹,

Lewis²,

Lennard³

et al. 2010

Talanta

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In this paper, we present our preliminary studies into naphthoquinones as novel reagents for the detection of latent fingermarks on paper. Latent fingermarks deposited on paper substrates were treated with solutions of selected naphthoquinones in ethyl acetate/HFE-7100, with subsequent heating. The selected compounds were 1,4-dihydroxy-2-naphthoic acid, 1,2-naphthoquinone-4-sulfonate, 2-methoxy-1,4-naphthoquinone and 2-methyl-1,4-naphthoquinone. All of the tested compounds yielded purple-brown visible fingermarks, which also exhibited photoluminescence when illuminated with a high intensity filtered light source at 555 nm and viewed through red goggles. Indirect heat using an oven at 150 °C for 1 hour was found to be superior to direct heat with an iron, which while providing faster development lead to increased levels of background colouration. Luminescence spectrophotometry revealed differences in photoluminescence characteristics for fingermarks developed with the different naphthoquinones, with excitation over the range 530-590 nm. Luminescence spectrophotometry of developed lysine, glycine and serine spots on paper was used to confirm that the naphthoquinones were reacting with amino acids in the latent fingermark.

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Section: Introductionmentioning

confidence: 99%

Substituted naphthoquinones as novel amino acid sensitive reagents for the detection of latent fingermarks on paper surfaces

Jelly¹,

Lewis²,

Lennard³

et al. 2010

Talanta

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show abstract

“…In the literature, constraints such as unimodality of concentration profiles [21,22], closure [20,23], selectivity [21] and non-negativity of both concentration profiles and pure spectra [21,23] are used during optimization of the curve resolution model in order to improve the precision of parameter estimates. Often some of the pure spectra of the absorbing species involved in the chemical reactions of interest are known beforehand or easy to measure.…”

Section: Introductionmentioning

confidence: 99%

Constrained least squares methods for estimating reaction rate constants from spectroscopic data

Bijlsma

Boelens

Hoefsloot

et al. 2002

Journal of Chemometrics

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Model errors, experimental errors and instrumental noise influence the accuracy of reaction rate constant estimates obtained from spectral data recorded in time during a chemical reaction. In order to improve the accuracy, which can be divided into the precision and bias of reaction rate constant estimates, constraints can be used within the estimation procedure. The impact of different constraints on the accuracy of reaction rate constant estimates has been investigated using classical curve resolution (CCR). Different types of constraints can be used in CCR. For example, if pure spectra of reacting absorbing species are known in advance, this knowledge can be used explicitly. Also, the fact that pure spectra of reacting absorbing species are non‐negative is a constraint that can be used in CCR. Experimental data have been obtained from UV‐vis spectra taken in time of a biochemical reaction. From the experimental data, reaction rate constants and pure spectra were estimated with and without implementation of constraints in CCR. Because only the precision of reaction rate constant estimates could be investigated using the experimental data, simulations were set up that were similar to the experimental data in order to additionally investigate the bias of reaction rate constant estimates. From the results of the simulated data it is concluded that the use of constraints does not result self‐evidently in an improvement in the accuracy of rate constant estimates. Guidelines for using constraints are given. Copyright © 2002 John Wiley & Sons, Ltd.

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“…One way to overcome the rotational ambiguity is to set up the experiment such that it results in a three-way array of data with a trilinear or PARAFAC structure [6,7]. A PARAFAC model is a special type of model within three-way analysis [8,9].…”

Section: Introductionmentioning

confidence: 99%

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

Smilde

Hoefsloot

Kiers

et al. 2001

Journal of Chemometrics

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SUMMARYCurve 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.

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Multivariate Curve Resolution and Trilinear Decomposition Methods in the Analysis of Stopped-Flow Kinetic Data for Binary Amino Acid Mixtures

Cited by 75 publications

References 32 publications

Substituted naphthoquinones as novel amino acid sensitive reagents for the detection of latent fingermarks on paper surfaces

Substituted naphthoquinones as novel amino acid sensitive reagents for the detection of latent fingermarks on paper surfaces

Constrained least squares methods for estimating reaction rate constants from spectroscopic data

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

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