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rickhelmus / patRoon

Workflow solutions for mass-spectrometry based non-target analysis.
https://rickhelmus.github.io/patRoon/
GNU General Public License v3.0
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Handbook: Inconsistency for labelled Isotopes #101

Closed LeonSaal closed 4 months ago

LeonSaal commented 5 months ago

Hi Rick,

reading through the handbook 8.2.1.2 I found an inconsistency in the specification of isotopes.

> 5 Climbazole-D4 C15[2]H4H13ClN2O2 359.1

As can be seen from above, labelled isotopes can be specified with square brackets, e.g. [2H] for deuterium.

In the patRoonData::ISTDListPos (and also patRoonData::ISTDListNeg), the square brackets are around the mass number only, in the text below also around the respective symbol.

Kind regards,

Leon

The underlying vignette: https://github.com/rickhelmus/patRoon/blob/504dc625232d9f5c1948a130dbda6984702e8d72/vignettes/handbook/advanced.Rmd#L84-L88

rickhelmus commented 4 months ago

Hi Leon,

Thanks, spot on! What is in the suspect lists is correct.

Thanks, Rick