CliqueMS is a network-based algorithm that annotates isotopes, in-source adducts and fragments from LC/MS data
Annotate your samples one-by-one. Reduce the complexity of the data. Group the signals that are likely to belong to the same metabolite. For each group, up to five different annotations ranked by score.
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.
CliqueMS Web is a Shiny Web application (GLP-3). Easy and intuitive, with all the features of CliqueMS in a graphical application.
R package cliqueMS is recommended for users that need to annotate a large number of samples. Compatible with Linux, MacOS or Windows.
If you want to contribute to the development of CliqueMS, or have any comment please contact. Also if you experience any problem while working with CliqueMS Web or the CliqueMS R package.
Send a mail to the developers