Computer Simulation in HPLC Method Development. Reducing the Error of Predicted Retention Times

A mathematical model is proposed for representing the combined effects of mobile phase solvent composition and temperature on the retention of various analytes in HPLC. The applicability of the model in describing the retention of four macrolides in aqueous mixtures of methanol and acetonitrile determined at 20-801C in various volume fractions of the organic modifiers was shown. The mean percentage deviation (MPD) was computed as an accuracy criterion in which the overall MPD of four analytes investigated in this work was 3.971.5% (N 5 72). The proposed model could be reduced to two simpler versions. The first version concerning the retention data of analytes in one organic modifier at various temperatures produced for the retention description of the above experimental system as well as for the retention of three benzodiazepines in aqueous mixtures of methanol at 25-401C an overall MPD of 3.671.8%. The more reduced version of the model for calculating the retention factor of one analyte in a given organic modifier at various temperatures produced an overall MPD of 1.771.1% for both the experimental systems studied. The accuracy of the proposed model is compared with recent models to predict the retention of an analyte with respect to solvent component of the mobile phase and the temperature of column in which the results were comparable. The main advantage of the proposed model is its capability to predict the retention of various analytes considering (i) temperature of the column, (ii) the mobile phase solvent composition, (iii) the chemical structure of the analytes and (iv) the nature of organic modifier.

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“…The retention factor is based on linear dependence of ln k on mobile phase composition and is described by [1,3]:…”

Section: Equations From Previous Workmentioning

confidence: 99%

Modeling the effects of different mobile phase compositions and temperatures on the retention of various analytes in HPLC

Jouyban

Soltanpour

Acree

et al. 2009

J of Separation Science

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“…Die Genauigkeit von DryLab wurde, auf Basis der oben beschriebenen Beziehungen, in verschiedenen Publikationen untersucht und belegt [15][16][17][18][19][20][21]. Vergleiche von realen Trennungen mit den DryLab-Vorhersagen (simulierte Chromatogramme) wurden in Dutzenden von Veröffentlichungen beschrieben, manche sind in [13] aufgelistet.…”

Section: Theorieunclassified

Computer‐unterstützte Optimierung

Snyder

Wrisley²,

Galushko³

et al. 2006

HPLC Richtig Optimiert

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590 4 Computer-unterstützte Optimierung Abb. 1 DryLab-Dateneingabe (a) und Berechnung (Laboratory). (b) Bildschirme für die Trennung von neun Corticosteroiden, mit Optimierung der Temperatur T und Gradientenzeit t G . Siehe auch [23] für Details. Abb. 3 Beispiel 1: Detaililierte Ansicht der Trennung, die in Abb. 2 dargestellt ist. Peak 3 ist der interessierende Peak. 597 Abb. 4 Beispiel 1: Resolution map für die Trennung von Peak 3 von anderen Peaks als Funktion von % Acetonitril (B) in der isokratischen mobilen Phase. 4.1 Computer-unterstützte HPLC-Methodenentwicklung mit der DryLab ® -Software Abb. 5 Beispiel 1 (siehe Abb. 2): Von DryLab vorausberechnete Trennung bei 36 % Acetonitril. 598 4 Computer-unterstützte Optimierung Abb. 6 Beispiel 1: Experimentell bestätigte optimierte isokratische Trennung.4.1 Computer-unterstützte HPLC-Methodenentwicklung mit der DryLab ® -Software Abb. 7 Chromatogramme für Beispiel 2: Bedingungen: 15 × 0,46 cm C 8 -Säule; 1,5 mL/min. (a) 10-90 % Acetonitril in 20 in; (b) 10-90 % Acetonitril in 80 in; (c) 5/20/65/65 %-Acetonitril in 0/10/20/25 min.

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“…Several different approaches have been described for optimizing separation by RP-HPLC, such as solvent triangle (Snyder, 1978); window diagrams (Deming et a/., 1978;Otto et al, 1983); factorial design technique (Lindberg et al, 1981;Wester et al, 1987); mixture design technique (Weyland et al, 1984); and a multicriteria decision making method (Smilde et al, 1987). Software has frequently been developed (Glajch et al, 1987;Snyder and Quarry., 1987). A difficult step is choosing suitable quality and quantity criteria for evaluating the effects of the variables on separation and retention time (Debets et a/., 1983).…”

Section: Introductionmentioning

confidence: 98%

Optimization of an Isocratic Reversed Phase Liquid Chromatographic System for the Separation of Fourteen Steroids Using Factorial Design and Computer Simulation

Wei

Zhou

1990

Biomedical Chromatography

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An optimization strategy for an isocratic reversed phase high performance liquid chromatographic system (RP-HPLC) is described. Factorial design and a computer program are used to predict the retention time and resolution of fourteen steroids. An optimized rapid (less than 25 min) isocratic RP-HPLC system for the satisfactory separation of cortisone, cortisol, corticosterone, 11-deoxycortisol, 11-deoxycorticosterone, 17 alpha-hydroxyprogesterone, progesterone, androstenedione, testosterone, estrone, estradiol, estriol, prednisone acetate and dexamethasone acetate has been developed using this strategy through eight experiments.

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Computer Simulation in HPLC Method Development. Reducing the Error of Predicted Retention Times

Cited by 71 publications

References 6 publications

Modeling the effects of different mobile phase compositions and temperatures on the retention of various analytes in HPLC

Modeling the effects of different mobile phase compositions and temperatures on the retention of various analytes in HPLC

Computer‐unterstützte Optimierung

Optimization of an Isocratic Reversed Phase Liquid Chromatographic System for the Separation of Fourteen Steroids Using Factorial Design and Computer Simulation

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