construct_massbank_database: Construct public MS2 database from massbank with msp format.

In jaspershen/metID: Metabolite identification based on MS1 and MS2 spectra

Construct public MS2 database from massbank with msp format.

Description

Construct MS2 spectra database according to mzXML data and compound information table (csv format).

Usage

construct_massbank_database(
  file,
  only.remain.ms2 = TRUE,
  path = ".",
  version = "0.0.1",
  source = "MassBank",
  link = "https://massbank.eu/MassBank/",
  creater = "Xiaotao Shen",
  email = "[e-mail]",
  rt = FALSE,
  threads = 5
)

Arguments

file	The file name of MassBank or MoNA database (mgf format).
only.remain.ms2	Only remain the metabolites with MS2 spectra?
path	Work directory.
version	The version of you database. Default is 0.0.1.
source	The source of your database.
link	Website link of the source.
creater	Creater name. For example, Xiaotao Shen.
email	email address.
rt	Do the metabolites have RT information or not?. If not, set it as FALSE.
threads	The number of threads

Value

A databaseClass object.

Author(s)

Xiaotao Shen [e-mail]

See Also

The example and demo data of this function can be found https://jaspershen.github.io/metID/articles/metID.html

jaspershen/metID documentation built on July 31, 2022, 11:31 p.m.