Being Uncertain in Chromatographic Calibration—Some Unobvious Details in Experimental Design

This is an introductory tutorial and review about the uncertainty problem in chromatographic calibration. It emphasizes some unobvious, but important details influencing errors in the calibration curve estimation, uncertainty in prediction, as well as the connections and dependences between them, al...

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Autores principales:	Łukasz Komsta, Katarzyna Wicha-Komsta, Tomasz Kocki
Formato:	article
Lenguaje:	EN
Publicado:	MDPI AG 2021
Materias:	calibration optimality regression chemometrics experimental design uncertainty Organic chemistry QD241-441
Acceso en línea:	https://doaj.org/article/da6d7c86d2684ab586d4cb1405514b46
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id	oai:doaj.org-article:da6d7c86d2684ab586d4cb1405514b46
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spelling	oai:doaj.org-article:da6d7c86d2684ab586d4cb1405514b462021-11-25T18:29:20ZBeing Uncertain in Chromatographic Calibration—Some Unobvious Details in Experimental Design10.3390/molecules262270351420-3049https://doaj.org/article/da6d7c86d2684ab586d4cb1405514b462021-11-01T00:00:00Zhttps://www.mdpi.com/1420-3049/26/22/7035https://doaj.org/toc/1420-3049This is an introductory tutorial and review about the uncertainty problem in chromatographic calibration. It emphasizes some unobvious, but important details influencing errors in the calibration curve estimation, uncertainty in prediction, as well as the connections and dependences between them, all from various perspectives of uncertainty measurement. Nonuniform D-optimal designs coming from Fedorov theorem are computed and presented. As an example, all possible designs of 24 calibration samples (3–8, 4–6, 6–4, 8–3 and 12–2, both uniform and D-optimal) are compared in context of many optimality criteria. It can be concluded that there are only two independent (orthogonal, but slightly complex) trends in optimality of these designs. The conclusions are important, as the uniform designs with many concentrations are not the best choices, contrary to some intuitive perception. Nonuniform designs are visibly better alternative in most calibration cases.Łukasz KomstaKatarzyna Wicha-KomstaTomasz KockiMDPI AGarticlecalibrationoptimalityregressionchemometricsexperimental designuncertaintyOrganic chemistryQD241-441ENMolecules, Vol 26, Iss 7035, p 7035 (2021)
institution	DOAJ
collection	DOAJ
language	EN
topic	calibration optimality regression chemometrics experimental design uncertainty Organic chemistry QD241-441
spellingShingle	calibration optimality regression chemometrics experimental design uncertainty Organic chemistry QD241-441 Łukasz Komsta Katarzyna Wicha-Komsta Tomasz Kocki Being Uncertain in Chromatographic Calibration—Some Unobvious Details in Experimental Design
description	This is an introductory tutorial and review about the uncertainty problem in chromatographic calibration. It emphasizes some unobvious, but important details influencing errors in the calibration curve estimation, uncertainty in prediction, as well as the connections and dependences between them, all from various perspectives of uncertainty measurement. Nonuniform D-optimal designs coming from Fedorov theorem are computed and presented. As an example, all possible designs of 24 calibration samples (3–8, 4–6, 6–4, 8–3 and 12–2, both uniform and D-optimal) are compared in context of many optimality criteria. It can be concluded that there are only two independent (orthogonal, but slightly complex) trends in optimality of these designs. The conclusions are important, as the uniform designs with many concentrations are not the best choices, contrary to some intuitive perception. Nonuniform designs are visibly better alternative in most calibration cases.
format	article
author	Łukasz Komsta Katarzyna Wicha-Komsta Tomasz Kocki
author_facet	Łukasz Komsta Katarzyna Wicha-Komsta Tomasz Kocki
author_sort	Łukasz Komsta
title	Being Uncertain in Chromatographic Calibration—Some Unobvious Details in Experimental Design
title_short	Being Uncertain in Chromatographic Calibration—Some Unobvious Details in Experimental Design
title_full	Being Uncertain in Chromatographic Calibration—Some Unobvious Details in Experimental Design
title_fullStr	Being Uncertain in Chromatographic Calibration—Some Unobvious Details in Experimental Design
title_full_unstemmed	Being Uncertain in Chromatographic Calibration—Some Unobvious Details in Experimental Design
title_sort	being uncertain in chromatographic calibration—some unobvious details in experimental design
publisher	MDPI AG
publishDate	2021
url	https://doaj.org/article/da6d7c86d2684ab586d4cb1405514b46
work_keys_str_mv	AT łukaszkomsta beinguncertaininchromatographiccalibrationsomeunobviousdetailsinexperimentaldesign AT katarzynawichakomsta beinguncertaininchromatographiccalibrationsomeunobviousdetailsinexperimentaldesign AT tomaszkocki beinguncertaininchromatographiccalibrationsomeunobviousdetailsinexperimentaldesign
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Being Uncertain in Chromatographic Calibration—Some Unobvious Details in Experimental Design

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