Computer-assisted multi-segment gradient optimization in ion chromatography

Tyteca, Eva; Park, Soo Hyun; Shellie, Robert A.; Haddad, Paul R.; Desmet, Gert

doi:10.1016/j.chroma.2014.12.085

Cited by 10 publications

(10 citation statements)

References 30 publications

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“…In both cases, the worst fit was obtained for the lowest MSA concentration, 5.0 and 10 mM, especially for magnesium and calcium. According to Tyteca et al [5] and Madden et al [15] the linear model is only an approximate one, with a good predictability of retention data only if the isocratic experiments include the extremes of the eluent conditions to be studied. This study revealed that the LSS model has bad prediction power for divalent cations.…”

Section: Interpretative Optimisationmentioning

confidence: 99%

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Modelling of cations retention in ion chromatography with methanesulfonic acid as eluent

Todorović¹,

Rajaković²,

Onjia³

2017

Hem Ind

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The two retention models, the linear solvent strength model (LSS) and the quadratic relationship, in addition to artificial neural network (ANN) approach, were compared in their ability to predict the retention behaviour of common cations (Li, Na, NH 4 , K, Mg and Ca) in isocratic ion chromatography using the methanesulfonic acid (MSA) eluent. Over wide variations in the MSA concentration, the quadratic model shows a quite good prediction power. LSS can be used only for monovalent cations and in the proximity of the experimental design point. ANN fails to predict the retention for the data not included in the training set. To find the optimal conditions in the experimental design, the normalized resolution product as a chromatographic objective function was employed. The optimum MSA concentration in the eluent on a Dionex CS12 column was found to be 18 mM, with the total analysis time of less than 10 min.

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Section: Interpretative Optimisationmentioning

confidence: 99%

“…The optimal eluent composition can be selected by using computerassisted interpretive optimization approach [3]. This approach is increasingly used in chromatographic separations due to better quality of the results and time savings [4][5][6]. Selection of a suitable retention model is the first step in a computer-assisted interpretive optimization approach.…”

mentioning

confidence: 99%

Modelling of cations retention in ion chromatography with methanesulfonic acid as eluent

Todorović¹,

Rajaković²,

Onjia³

2017

Hem Ind

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“…HPLC simulation based on linear solvent strength models (Dolan et al , ; Snyder et al , ) or polarity parameter models (Tellez et al , ) has been widely used to optimise chromatographic separation rationally, which requires less information of the analytes. However, in some cases, higher order effects or interaction effects of the analytical parameters should be considered (Tyteca et al , ). In recent years, a statistical model based approach was proposed (Debrus et al , , ; Rozet et al , ; Hubert et al , ; Taraji et al , ).…”

Section: Introductionmentioning

confidence: 99%

Statistical Model Based HPLC Analytical Method Adjustment Strategy to Adapt to Different Sets of Analytes in Complicated Samples

Yan

Bai

Sheng

et al. 2017

Phytochemical Analysis

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“…Separation of anions can be performed by either isocratic or gradient elution. Optimization of gradient IC elution is well-favored for separating complex mixtures with a wide retention range, 1,2 whereas with isocratic elution a compromise has to be found that leads to a good separation in an acceptable time. 3 There are several advantages to the use of isocratic elution: relatively simple equipment is required, without the need 662 TODOROVIĆ, RAJAKOVIĆ and ONJIA for column re-equilibration after every IC run, low baseline drift, and relatively few parameters need to be optimized.…”

Section: Introductionmentioning

confidence: 99%

Interpretative optimization of the isocratic ion chromatographic separation of anions

Todorović¹,

Rajaković²,

Onjia³

2016

JSCS

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Interpretive retention modeling was utilized to optimize the isocratic ion chromatographic (IC) separation of the nine anions (formate, fluoride, chloride, nitrite, bromide, nitrate, phosphate, sulfate and oxalate). The carbonate-bicarbonate eluent was used and separation was done on a Dionex AS14 ion-exchange column. The influence of combined effects of two mobile phase factors, the total eluent concentration (2-6 mM) and the carbonate/bicaronate ratio from 1:9 to 9:1 (which correspond to pH range 9.35-11.27), on the IC separation was studied. The multiple species analyte/eluent model that takes into account ion-exchange equilibria of the eluent and sample anions was used. In order to estimate the parameters in the model, a non-linear fitting of the retention data, obtained at two-factor three-level experimental design, was applied. To find the optimal conditions in the experimental design, the normalized resolution product as a chromatographic objective function was employed. This criterion includes both the individual peak resolution and the total analysis time. A good agreement between experimental and simulated chromatograms was obtained.

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Computer-assisted multi-segment gradient optimization in ion chromatography

Cited by 10 publications

References 30 publications

Modelling of cations retention in ion chromatography with methanesulfonic acid as eluent

Modelling of cations retention in ion chromatography with methanesulfonic acid as eluent

Statistical Model Based HPLC Analytical Method Adjustment Strategy to Adapt to Different Sets of Analytes in Complicated Samples

Interpretative optimization of the isocratic ion chromatographic separation of anions

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