title: An information-based computational technique for estimation of chromatographic peak purity.
abstract: 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.
authors.affiliation: Laboratory for Information and Decision Systems and Department of Chemistry, Massachusetts Institute of Technology, 77 Massachusetts Avenue, Cambridge, Massachusetts 02139, USA.
authors.forename: Desmond S
authors.initials: DS
authors.lastname: Lun
authors.forename: Laura D
authors.initials: LD
authors.lastname: Jennings
authors.forename: Ralf
authors.initials: R
authors.lastname: Koetter
authors.forename: Stuart
authors.initials: S
authors.lastname: Licht
authors.forename: Muriel
authors.initials: M
authors.lastname: Médard
mesh_terms: D000465:Algorithms; D002021:Buffers; D002845:Chromatography / Q000379:methods*; D002850:Chromatography, Gel; D005583:Fourier Analysis; D048088:Informatics; D016018:Least-Squares Analysis; D016013:Likelihood Functions; D015233:Models, Statistical
chemical_list: D002021:Buffers