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Issue 17, 2014
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A sample-effective calibration design for multiple components

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Abstract

The experimental design of mixtures for multivariate calibration is introduced. The idea of this design is based on uniform distribution of experimental points in a concentration hypercube. Unlike the already reported uniform designs this one is pretty simple and not computationally demanding. The suggested approach does not employ the concept of fixed “levels” and allows for designs with any number of experimental mixtures and any number of components depending on “time and money” considerations for each particular calibration experiment. The performance of the design is assessed with a UV-Vis spectroscopic experiment for simultaneous quantification of four inorganic components in complex mixtures. The performance of the PLS regression models derived from the design is compared with that of cyclic permutation and Kennard–Stone designs. The suggested approach allows for comparable or higher prediction accuracy with the lower number of experimental points.

Graphical abstract: A sample-effective calibration design for multiple components

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Publication details

The article was received on 30 Jan 2014, accepted on 02 Jun 2014 and first published on 03 Jun 2014


Article type: Paper
DOI: 10.1039/C4AN00227J
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Citation: Analyst, 2014,139, 4303-4309
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    A sample-effective calibration design for multiple components

    D. Kirsanov, V. Panchuk, M. Agafonova-Moroz, M. Khaydukova, A. Lumpov, V. Semenov and A. Legin, Analyst, 2014, 139, 4303
    DOI: 10.1039/C4AN00227J

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