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rformassspectrometry / MetaboCoreUtils

Core utilities for metabolomics.
https://rformassspectrometry.github.io/MetaboCoreUtils/index.html
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Create a formula2mz function #55

Closed RogerGinBer closed 2 years ago

RogerGinBer commented 2 years ago

As discussed in https://github.com/rformassspectrometry/CompoundDb/issues/99, it'd be nice to have a formula2mz function that, given a list of molecular formulas and a list of adducts, calculates a matrix of the corresponding mz's using calculateMass and mass2mz

jorainer commented 2 years ago

If you would like to contribute that function, feel free to do so (and assign yourself the issue).