List of commerical internal standard mixtures

[michaelwitting]

Hi,

I'm using several metabolite and lipid mixtures with isotopically labeled standards for QC etc. What do you think about having them in MetaboCoreUtils with the names, formula, exact mass, concentration and a function calling the specific product. The data could be in a file that is read and then a function like getIsMix(mix = "QReSS") returns a data.frame with the metabolites contained.

Best,

Michael

[michaelwitting]

One examples is the QReSS Mix from CIL:

https://www.isotope.com/userfiles/files/assetLibrary/MET_RSCH_QReSS.pdf

[jorainer]

That sounds like a good idea. But I would call the function rather internalStandards(mix = "QReSS") instead.

[michaelwitting]

Great! I will prototype some tables and a function soonish!

[michaelwitting]

@jorainer: Some input would be nice. In several mixes the substances are present as sodium salt, so to correctly calculate the concentration we need to incorporate that. We should have fields with the structure from the salt and the free metabolite so both can be used. I'm suggesting following fields:

• name
• formula.salt or formulaSalt
• formula.metabolite or formulaMetabolite
• smiles.salt or smilesSalt
• smiles.metabolites or smilesMetabolite
• molweight.salt or molweightSalt (required for conversion of concentration from µg/mL to something molar)
• exactmass.metabolite or exactMassMetabolite (required for m/z calculation)

Maybe @stanstrup or @sneumann have some opinion on this?

[jorainer]

I'm fine with that - and I would suggest the camelCase option.

[michaelwitting]

Good... will be the camelCase

[jorainer]

I think we can close this issue now - feel free to re-open if needed.

[michaelwitting]

I will add more standard mixes, once I find some time.