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R packages for metabolomics / Re: CliqueMS new R package for the annotation of adducts and fragments in LC-MS
Exactly, looking for some interesting discussions on annotation and other metabolomics topics!
Oriol
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Messages - osenan
Exactly, looking for some interesting discussions on annotation and other metabolomics topics!
Oriol
2
R packages for metabolomics / CliqueMS new R package for the annotation of adducts and fragments in LC-MS
I want to use this sub-forum for announcing CliqueMS, a new package for the annotation of isotopes, adducts and fragments in LC-MS untargeted metabolomics. CliqueMS is based on a network algorithm for grouping features that are likely to belong to the same metabolite. Then, within each group it annotates isotopes, adducts and some fragments in a flexible way.
Last package version can be installed from the github:
https://github.com/osenan/cliquems
Moreover, there is an online Application for those that do not use R, called CliqueMS Web:
http://cliquems.seeslab.net/
For both the package and the Web Application there are tutorials to learn how to perform the analysis. For those who want to know all details I link the publication of the algorithm:
https://academic.oup.com/bioinformatics/advance-article/doi/10.1093/bioinformatics/btz207/5418951
As the developer of the package, I will be happy to answer questions and doubts regarding the use of CliqueMS.
Kind regards,
Oriol Senan