This PR adds a new tool to calculate isotopic pattern and adduct libraries given a list of compounds.
It is based on enviPat and the RforMassSpectrometry toolbox.
Required columns for the compound table are only formula and name. rt is used if present and added to the spectra to integrate with retention time filtering with matchms.
Future work
[ ] isolib: add additional adducts
[ ] isolib: allow merging spectra for multiple adducts?
This PR adds a new tool to calculate isotopic pattern and adduct libraries given a list of compounds. It is based on enviPat and the RforMassSpectrometry toolbox.
Required columns for the compound table are only
formulaandname.rtis used if present and added to the spectra to integrate with retention time filtering with matchms.Future work
Closes #427