MS data

create_gnps_db

R Documentation

Create GNPS annotation database

Description

This function is intended to create a metID database using data from MassBank. This function was modified from the construct_massbank_database() function from package metID

Usage

create_gnps_db(
  file,
  only_ms2 = TRUE,
  version = "0.0.1",
  source = "GNPS",
  link = "https://gnps-external.ucsd.edu/gnpslibrary/ALL_GNPS.msp",
  created_by = "GNPS",
  email = "email",
  rt = FALSE,
  threads = parallelly::availableCores()
)

Arguments

`file`	Database file in mgf format
`only_ms2`	Keep only metabolites that have MS2 data
`version`	Database version
`link`	Link to the database
`created_by`	Database creater
`email`	Email of database creater
`rt`	If `TRUE` database contains information of retention time
`threads`	Number of parallel processes for reading database