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

Autores de IIS La Fe

• Manuel David Peris Diaz

  Autor

• María Isabel Alcoriza Balaguer

  Autor

• Juan Carlos García Cañaveras

  Autor

• Enrique Sentandreu Vicente

  Autor

• 

  Agustín Lahoz Rodríguez

  Autor

Participantes ajenos a IIS La Fe

• Santonja, F

Grupos

• Unidad de Biomarcadores y Medicina de Precisión (UBYMP)

  

  Leader

  Agustín Lahoz Rodríguez

Abstract

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 ().

Keywords

• Column characterization; HETP; Monolithic column; RpeakChrom; van Deemter