internalStandards: Get definitions for internal standards

In rformassspectrometry/MetaboCoreUtils: Core Utils for Metabolomics Data

Get definitions for internal standards

Description

internalStandards returns a table with metabolite standards available in commercial internal standard mixes. The returned data frame contains the following columns:

• "name": the name of the standard

• "formula_salt": chemical formula of the salt that was used to produce the standard mix

• "formula_metabolite": chemical formula of the metabolite in free form

• "smiles_salt": SMILES of the salt that was used to produced the standard mix

• "smiles_metabolite": SMILES of the metabolite in free form

• "mol_weight_salt": molecular (average) weight of the salt (can be used for calculation of molar concentration, etc.)

• "exact_mass_metabolite": exact mass of free metabolites

• "conc": concentration of the metabolite in ug/mL (of salt form)

• "mix": name of internal standard mix

Usage

internalStandards(mix = "QReSS")

Arguments

mix	character(1) Name of the internal standard mix that shall be returned. One of internalStandardMixNames().

Value

data.frame data on internal standards

Author(s)

Michael Witting

See Also

internalStandardMixNames() for provided internal standard mixes.

Examples

internalStandards(mix = "QReSS")
internalStandards(mix = "UltimateSplashOne")

rformassspectrometry/MetaboCoreUtils documentation built on Oct. 2, 2024, 5:13 a.m.