title: A new mathematical procedure to evaluate peaks in complex chromatograms.
abstract: Automatic peak evaluation in chromatograms and subsequent quantification of compound concentrations is still a challenge in the analysis of complex samples containing hundreds or thousands of compounds. Although a number of software packages for peak evaluation exist, baseline definition and overlapping peaks of different shapes are the main reasons which prevent reliable automatic analysis of complex chromatograms. A new mathematical procedure is presented which uses peak shapes extracted from the chromatogram itself and modified by nonlinear (in fact, hyperbolic) stretching of the peak head and tail. With this approach, the peak parameters are position, height, scale of front, scale of tail, and smoothness of transition from front to tail scaling. This approach is found to give a substantially better fit than traditional analytically defined peak shapes. Together with a good peak finding heuristic and nonlinear optimization of parameters this allows a reliable automatic analysis of chromatograms with a large number of peaks, even with large groups of overlapping peaks. The analysis matches the quality of standard interactive methods, but still permits interactive refinement. This approach has been implemented and tested on a large set of data from chromatography of hydrocarbons in ambient air samples.
authors.affiliation: Zentralinstitut für angewandte Mathematik, Forschungszentrum Jülich, 52425 Jülich, Germany. b.steffen@fz-juelich.de
authors.forename: B
authors.initials: B
authors.lastname: Steffen
authors.forename: K P
authors.initials: KP
authors.lastname: Müller
authors.forename: M
authors.initials: M
authors.lastname: Komenda
authors.forename: R
authors.initials: R
authors.lastname: Koppmann
authors.forename: A
authors.initials: A
authors.lastname: Schaub
mesh_terms: D002845:Chromatography / Q000379:methods*; D003627:Data Interpretation, Statistical; D008433:Mathematics