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shuzhao-li-lab / JMS

Json's Metabolite Services
MIT License
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Add contaminant list during annotation #30

Open shuzhao-li opened 8 months ago

shuzhao-li commented 8 months ago

List already in mass2chem. Needs function.

jmmitc06 commented 7 months ago

Working on something related to this. I assume you would like to have the empCpds annotated if they match this list, do we want a flag / data member in the empCpd indicating that it is a contaminant? I assume this could be helpful.

shuzhao-li commented 7 months ago

Contaminant should be one of the annotations? A flag may be overkill. But we may add a compound "superclass" and one of which can be contaminants. One person's contaminant could be another's treasure or whatever. The "superclass" can be applied to visualization right the way.

The current lists: from mass2chem.lib.LCMS_contaminants import contaminants_pos, contaminants_neg