rformassspectrometry / MetaboAnnotation

High level functionality to support and simplify metabolomics data annotation.
https://rformassspectrometry.github.io/MetaboAnnotation/
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Utility function to define mixes of standards #105

Closed jorainer closed 8 months ago

jorainer commented 9 months ago

Given: a list of standards (with their mass and/or chemical formula) Goal: define mixes (groups) of these standards ensuring they have non-overlapping m/z

Properties:

Question is also if this should go into MetaboAnnotation or into MetaboCoreUtils. I have the feeling that maybe MetaboAnnotation might be better suited, because it's a higher level function and maybe special case, thus it would not fit well into MetaboCoreUtils. @michaelwitting @philouail any thoughts?

michaelwitting commented 9 months ago

We should allow the user to define the minimum difference in m/z