Pure ion profiles

In X-HRMS, each scan is an image of the composition of the mixture leaving the separation device. A pure ion profile (PIP) is obtained with centroid dataset and consists in regrouping along every scan all data points that are related to one and only one ion. This is usually done by assuming that consecutive points belong to the same ions if their accurate masses do not differ by more than a set threshold. Pure ion profiles algorithms will try to extract from a dataset the profiles of all ions resulting from the separation of the compounds from the matrix by the separation technique and their ionisation and separation by the mass spectrometer. Once PIP obtained, figures of merits (e.g. peak area, centre, variances...) can easily be calculated and summarised inside a table often known as the peak list.

the PeakList object

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