Automatic program for peak detection and deconvolution of multi-overlapped chromatographic signals: Part I: Peak detection

摘要: A series of two papers describing a procedure for automated peak deconvolution is presented. The goal to develop package routines that can be used by non-experienced users. Part I (this paper) concerns detection, whereas II dedicated the itself. In this first part, most interesting features detection algorithms, which precede step, are outlined. High-order derivatives provide valuable information assess number underlying compounds under given cluster. smoothing technique was found essential compute properly derivatives, since noise amplified when differences calculated. Savitsky-Golay smoother applied in combination with Durbin-Watson criterion automate window size selection. This strategy removed without loosing information. some cases, it preferable split chromatogram different elution regions, and apply test each region, separately. allowed obtaining estimates both parameters corresponding ranges eluting compound deconvolution. An algorithm oriented compare peaks from chromatograms also presented perform deconvolution, using several related chromatograms.