RpeakChrom: Novel R package for the automated characterization and optimization of column efficiency in high‐performance liquid chromatography analysis

Characterization of chromatographic columns using the traditional van Deemter method is limited by the necessity of calculating extra‐column variance, issue particularly relevant when modeling asymmetrical peaks eluted from monolithic columns. A novel R package that implements Parabolic Variance Mod...

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Bibliographic Details
Published in:Electrophoresis 2017-11, Vol.38 (22-23), p.2985-2995
Main Authors: Peris‐Díaz, Manuel David, Alcoriza‐Balaguer, Maria Isabel, García‐Cañaveras, Juan Carlos, Santonja, Francisco, Sentandreu, Enrique, Lahoz, Agustín
Format: Article
Language:English
Subjects:
Chromatography
Column characterization
HETP
High performance liquid chromatography
Mass transfer
Mathematical models
Modelling
Monolithic column
RpeakChrom
van Deemter
Variance
Vortices
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Summary:Characterization of chromatographic columns using the traditional van Deemter method is limited by the necessity of calculating extra‐column variance, issue particularly relevant when modeling asymmetrical peaks eluted from monolithic columns. A novel R package that implements Parabolic Variance Modified Gaussian approach for accurate peak modeling, van Deemter equation and two alternatives approaches, based on van Deemter, has been developed to calculate the height equivalent to a theoretical plate (HETP). To assess package capabilities conventional packed reverse‐phase and monolithic HPLC columns were characterized. Peaks eluted from the monolithic column showed a high value of factor asymmetry due, in part, to the contribution of extra‐column factors. Such deviation can be circumvented by the two alternatives approaches implemented in the R‐package. Furthermore, increased values of eddy diffusion and mass transfer kinetics terms in HETP were observed for the packed column, while accuracy was below 9% in all cases. These results showed the usefulness of the R‐package for both modeling chromatographic peaks and assessing column efficiency. The RpeakChrom package could become a helpful tool for testing new stationary phases during column development and to evaluate column during its lifetime. This R tool is freely available from CRAN (https://CRAN.R-project.org/package=RpeakChrom).
ISSN:0173-0835
1522-2683
DOI:10.1002/elps.201700180