Naslov
Development of gradient retention model in ion chromatography. Part I: Conventional QSRR approach
(Development of gradient retention model in ion Chromatography. Part I: Conventional QSRR approach)

Autori
Žuvela, Petar ; Novak, Mirjana ; Ukić, Šime ; Bolanča, Tomislav

Vrsta, podvrsta i kategorija rada
Sažeci sa skupova, sažetak, znanstveni

Izvornik
19th International Symposium on Separation Sciences, New Achievement in Chromatography, Book of Abstracts / Ukić, Šime ; Bolanča, Tomislav - Zagreb : Hrvatsko društvo kemijskih inženjera i tehnologa (HDKI), 2013, 161-161

ISBN
978-953-6470-64-8

Skup
19th International Symposium on Separation Sciences, New Achievements in Chromatography

Mjesto i datum
Poreč, Hrvatska, 25.09.2013. - 28.09.2013

Vrsta sudjelovanja
Poster

Vrsta recenzije
Međunarodna recenzija

Ključne riječi
QSRR modelling; molecular descriptors; ion chromatography; retention prediction; sugar analysis

Sažetak
In this work, quantitative structure-retention relationships (QSRR) methodology was applied in ion chromatography of sugars. Models obtained with QSRR can be applied to predict the retention times of unknown compounds, identify the most meaningful structural descriptors or gain insight into the separation mechanism operating in the chromatographic system. Till now, QSRR model were generally applied for description of components’ retentions under highly predefined conditions (i.e. isocratic elutions or different gradients with highly limited variability). In this specific case, partial least square QSRR models were developed for 10 different isocratic elutions. The predicted retention times were used as input to gradient elution model based on isocratic elution data, which provided retention prediction for unlimited number of different gradient profiles. The developed synergy of models was tested through retention prediction of new set of sugars and the good predictive results were obtained (relative error < 25%). The shown characteristics indicate the applied methodology as excellent choice for preliminary prediction when new unknown components need to be separated in ion chromatographic system.

Izvorni jezik
Engleski

Znanstvena područja
Kemija, Kemijsko inženjerstvo

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