Abstract: The invention relates to the elucidation of the breakdown of foreign substance in the metabolism of a liquid, chemical or biological reaction system by the analytical determination of the breakdown products (metabolites) produced. It is common practice for this elucidation to be carried out “blind”, i.e. without systematic prediction of the breakdown substances, by comparison and subtraction of analytical data sets, which are obtained by, for example, separating the substances in the liquid using liquid chromatography and measuring them using mass spectrometry before and after the foreign substance has been added.

Abstract: A method of managing the data for a plurality of ion spectra, including at least one progenitor ion spectrum and a plurality of spectra of ion fragments that are descendants of the progenitor ion, stored in a memory includes displaying indicia of the spectra on a display screen in a graphical user interface such that descendant ions have indicia that are displayed as subordinate to indicia of their progenitor ions, and manipulating the spectra data by selection of the displayed indicia with a graphical user interface device. The indicia are organized in a hierarchical tree structure.