CliqueMS is a network-based algorithm that annotates isotopes, in-source adducts and fragments from LC/MS data
CliqueMS transforms the spectral data into a network. Within this network it finds groups according to a probabilistic algorithm. Each group is a clique, and represents all the signals (isotopes, adducts and fragments) belonging to the same metabolite.
For each group, CliqueMS provides up to five different annotations from all possible annotations within that group. Those top-five annotations are ranked through a score, which is computed by an adduct list that contains the frequency of the putative adducts. CliqueMS can use the build-in adduct list and also a custom list.
CliqueMS annotates samples one-by-one. Even in large samples, the whole process is very fast.
CliqueMS is available as a web application or as a R package.