Figure 2. Summary of the ALLocatorSD pipeline for pseudo spectra allocation and peak annotation, divided into seven steps:

Reading peaks from the XCMS output (1^st step), identification of isotopes (2^nd step), computation of pseudo spectra based on common adducts and neutral losses (3^rd step), association of ¹³C monoisotopic peaks to ¹²C monoisotopic peaks (4^th step), identification of homoadducts (5^th step), identification of large (uncommon) neutral losses (6^th step), and a check for peak correlations to validate pseudo spectra (7^th step).