An R package for identification of metabolites based on m/z.
This is a bunch of useful functions that can be used to perform these tasks. However, I wouldn't say this is an R package:
- I don't use specific classes to store data
- I don't have many things into account when parameters are provided
Eventually, I'll formalize all these things. Morevoer, in order to make it generalized, I will integrate it with chemoinformatics packages that allows to do:
- Calculations with adduct masses (as in https://saezlab.github.io/lipyd/)
- Plot structures
Moreover, would be grat to integrate it with XCMS, but this is out of the scope of this implementation.
- Programmatic access to Lipid Maps.