Computer-assisted method development and optimization in high-performance liquid chromatography

Hoang, Tung; Cuerrier, D.; McClintock, Sam A.; Maso, Marie Di

doi:10.1016/s0021-9673(03)00206-1

Cited by 20 publications

(9 citation statements)

References 7 publications

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“…DryLab software was also used to assist in the development and optimization of a reversed-phase liquid chromatographic method for the separation of a model drug candidate (Compound I from Merck & Co. Inc. Rahway, NJ, USA) and its degradation products [67]. Prior to the optimization process, columns with various bonded phases were evaluated for their chromatographic performance using the sample of interest, and further simultaneous optimization of two separation variables and the use of resolution maps to predict optimal conditions was carried out.…”

Section: Computer-assisted Optimization Of Se-parationsmentioning

confidence: 99%

Computer-Assisted Optimization of Liquid Chromatography Separations of Drugs and Related Substances

Bączek

2008

CPA

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Nowadays, liquid chromatography (LC) has an established place among other analytical techniques. This separation technique is commonly used in pharmaceutical laboratories. LC method optimization is usually realized by a trialand-error method based on the knowledge of the chromatographic process. Therefore, LC method development is often time-consuming and involves intensive exploitation of equipment and a substantial consumption of chemicals. Over the last few years, the progress in computer program development has assisted chromatographers in method development also. The rational selection of optimized experimental conditions for the chromatographic separation of analytes can also be realized nowadays by means of specialized algorithms (especially applying those used in the commercially available DryLab and ChromSword software). The aim of the study is to present recent achievements associated with the optimization of chromatographic separations of drugs and related compounds realized in reversed-phase liquid chromatography (RP-LC) systems. Considering applications in pharmaceutical analysis, several examples are provided. Optimization based just on experimental chromatographic measurements and additionally employing the quantitative structure-retention relationships (QSRR) is discussed in view of the opportunity to obtain practically useful separation information.

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Section: Computer-assisted Optimization Of Se-parationsmentioning

confidence: 99%

Computer-Assisted Optimization of Liquid Chromatography Separations of Drugs and Related Substances

Bączek

2008

CPA

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“…(iii) The migration times were entered into the Drylab  program, and choosing the area with the highest resolution in the calculated 3-D resolution map optimized the separation [21][22][23][24]. The retention times or retention factors are adapted by a cubic fit (polynom containing linear and quadratic terms) to predict the 3-D resolution map [25][26][27].…”

Section: Optimization Of Separationmentioning

confidence: 99%

Microemulsion electrokinetic chromatography of drugs varying in charge and hydrophobicity Part II: Strategies for optimization of separation

2004

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The separation of anionic, cationic, and neutral drugs in microemulsion electrokinetic chromatography (MEEKC) was studied. The concentration of sodium dodecyl sulfate (SDS; surfactant) and 2-propanol (organic solvent) was varied in a three-level full factorial design. 29 different model substances were chosen with different hydrophobicities and charges (neutral, positive, and negative). The models were calculated by means of multiple linear regression (MLR). The compounds were divided into five different subgroups, and different strategies for optimization of the separation within each group were investigated. The optimization was done by maximizing the selectivity using response surface plots in MODDE, by calculation of different chromatographic functions, and by using the software DryLab. For all the different groups, MODDE, almost all chromatographic functions and DryLab gave approximately the same settings of the factors for optimum separation. Attempts were made to fit descriptors of the compounds to the retention data from the three-level full factorial design by means of partial least squares projection to latent structures (PLS). Between 86 and 89% of all predictions of migration times were acceptable (80-120% of the observed value).

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“…Commercially available software packages, such as DryLab ® , can be used for optimizing the chromatographic conditions during the HPLC method development activities [24] , [25] . Even though, computer-aided tools have been used to optimize chiral separations [26] , to the best of our knowledge, there is no literature reporting the use of computer aided tools in the separation of atropisomers.…”

Section: Introductionmentioning

confidence: 99%

Separation of atropisomers by chiral liquid chromatography and thermodynamic analysis of separation mechanism

Zhang

Galella

et al. 2017

Journal of Pharmaceutical Analysis

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In the pharmaceutical industry, the analysis of atropisomers is of considerable interest from a scientific and regulatory perspective. The compound of interest contains two stereogenic axes due to the hindered rotation around the single bonds connecting the aryl groups, which results in four potential configurational isomers (atropisomers). The separation of the four atropisomers is achieved on a derivatized β-cyclodextrin bonded stationary phase. Further investigation shows that low temperature conditions, including sample preparation (−70 °C), sample storage (−70 °C), and chromatographic separation (6 °C), were critical to preventing interconversion. LC-UV-Laser Polarimetric analysis identified peak 1/2 as a pair of enantiomers and peak 3/4 as another. Thermodynamic analysis of the retention data indicated that the separation of the pairs of enantiomers is primarily enthalpy controlled as indicated by the positive slope of the van’t Huff plot. The difference in absolute Δ (Δ H), ranged from 2.20 kJ/mol to 2.42 kJ/mol.

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Computer-assisted method development and optimization in high-performance liquid chromatography

Cited by 20 publications

References 7 publications

Computer-Assisted Optimization of Liquid Chromatography Separations of Drugs and Related Substances

Computer-Assisted Optimization of Liquid Chromatography Separations of Drugs and Related Substances

Microemulsion electrokinetic chromatography of drugs varying in charge and hydrophobicity Part II: Strategies for optimization of separation

Separation of atropisomers by chiral liquid chromatography and thermodynamic analysis of separation mechanism

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