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:
allow definition of ions/adducts (in order to calculate the m/z for the standards).
allow to define the number of standards per mix
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?
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 intoMetaboCoreUtils
. I have the feeling that maybeMetaboAnnotation
might be better suited, because it's a higher level function and maybe special case, thus it would not fit well intoMetaboCoreUtils
. @michaelwitting @philouail any thoughts?