search

rickhelmus / patRoon

Workflow solutions for mass-spectrometry based non-target analysis.
https://rickhelmus.github.io/patRoon/
GNU General Public License v3.0
65 stars 19 forks source link

Formula generation with multiple adducts and with sirius decomp #85

Open joules-pro opened 1 year ago

joules-pro commented 1 year ago

The sirius formula documentation states that multiple adducts can be input using a comma separated list. When I use the generateFormulas function, I get an error when inputting a comma separated list for the adduct. Does this wrapper function not support multiple adduct inputs? Additionally, is it possible to use generateFormulas with sirius decomp (as opposed to sirius formula)?

rickhelmus commented 1 year ago

Hello,

Tbh I wasn't aware that SIRIUS could do multiple adducts at once. However, unfortunately, this will be quite difficult to support in patRoon at the moment. Everything is more designed to do adduct annotation upfront and then only select the 'best' for each feature.

The decomp tool is currently not interfaced. I am curious what your use case would be for this?

Thanks, Rick