An information-based computational technique for estimation of chromatographic peak purity

Desmond S. Lun, Laura D. Jennings, Ralf Koetter, Stuart Licht, Muriel Médard

Research output: Contribution to journalArticlepeer-review

5 Scopus citations


Assessment of the purity of chromatographic peaks is an important step in developing and validating purification procedures for complex mixtures. While curve-fitting techniques can be useful for determining the retention times and relative concentrations of the components of a chromatographic peak, their utility is limited by the lack of unambiguous criteria for determining the number of such components. In this work, we present a computational technique for analyzing chromatograms to estimate the number of components, their retention times, and their relative concentrations. In contrast to Fourier-transform-based techniques, the technique we present does not require manual peak identification. It is based on curve-fitting and uses the Akaike information criterion to estimate the number of components. Application of the technique to chromatograms obtained from size-exclusion and reverse-phase chromatography of test mixtures indicates that it is useful for the characterization of complex mixtures.

Original languageEnglish (US)
Pages (from-to)1973-1978
Number of pages6
JournalJournal of Chemical Information and Modeling
Issue number5
StatePublished - Sep 2007
Externally publishedYes

All Science Journal Classification (ASJC) codes

  • Chemistry(all)
  • Chemical Engineering(all)
  • Computer Science Applications
  • Library and Information Sciences


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