This method performs Spectral Deconvolution of detected peaks. It finds components (compounds, analytes, etc.) and determines their model peaks and fragmentation mass spectra.
The spectral deconvolution uses both constructed chromatograms and detected peaks. The list of constructed chromatograms is specified by selecting Specific peak lists for parameter Chromatograms, clicking on the ellipsis button, and choosing one or more lists with chromatograms in the popup window. The list of detected peaks is specified by selecting Specific peak lists for parameter Peaks, clicking on the ellipsis button, and choosing one or more lists with detected peaks in the popup window.
The Spectral Deconvolution consists of two steps:
Entire retention time interval is split into deconvolution windows so that
The deconvolution windows are displayed in the top plot of the preview, where small dash lines denote peaks in the (retention time, m/z)-plane, and peaks belonging to one deconvolution window have the same color. The vertical sequences of peaks usually mark the presence of one or several compounds, so it is important that those peaks are assigned to the same deconvolution window, i.e. they have the same color on the plot. On the other hand, if deconvolution windows contain too many peaks, it will significantly slow down the spectral deconvolution computations, so the deconvolution windows should be as short (in the retention time domain) as possible.
The following parameter controls the deconvolution window selection:
The algorithm infers the number of components in each deconvolution window and construct their model peaks and fragmentation spectra. The inferred number of components is controlled by three parameters: