Get and Validate the Entire RefMet Database from Metabolomics Workbench

This function fetches and validates the Metabolomics Data Dictionary from the Metabolomics Workbench. It provides options to remove duplicates.

get_and_validate_mdd(remove_duplications = FALSE, verbose = TRUE)

Arguments

remove_duplications

Logical; if TRUE, removes duplicate entries based on the refmet_name column.

verbose

Logical; if TRUE (default), displays progress messages and warnings during the function execution.

Value

Returns a data frame with the following columns:

refmet_name

Character; the name standarized refmet name

pubchem_cid

Character; the PubChem compound ID.

lm_id

Character; the LIPID MAPS ID.

inchi_key

Character; the International Chemical Identifier Key.

exactmass

Numeric; the exact mass of the metabolite.

formula

Character; the chemical formula of the metabolite.

super_class

Character; the superclass category of the metabolite.

main_class

Character; the main class category of the metabolite.

sub_class

Character; the subclass category of the metabolite.

hmdb_id

Character; the Human Metabolome Database ID.

kegg_id

Character; the Kyoto Encyclopedia of Genes and Genomes ID.

Each row of the data frame represents a unique metabolite entry from the Metabolomics Workbench Data Dictionary.

Details

This function downloads the entire RefMet database from the Metabolomics Workbench using their REST API. The data is initially fetched in JSON format and then converted to a data frame. The function checks for the presence of a 'name' column in the data frame, renaming it to 'refmet_name' for consistency. It also provides an option to remove duplicate entries based on the 'refmet_name' column. If duplicates are found and remove_duplications is FALSE, the function will list the duplicated IDs but will not remove them. This can be helpful for reviewing the data quality and consistency.

Examples

if (FALSE) {
  refmet <- get_and_validate_mdd(remove_duplications = TRUE, verbose = TRUE)
  head(refmet)
}