An information-based computational technique for estimation of chromatographic peak purity |
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Authors: | Lun Desmond S Jennings Laura D Koetter Ralf Licht Stuart Médard Muriel |
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Institution: | Laboratory for Information and Decision Systems and Department of Chemistry, Massachusetts Institute of Technology, 77 Massachusetts Avenue, Cambridge, Massachusetts 02139, USA. |
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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. |
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