export2MSP {erah}

Export spectra to MSP

Description

Export spectra to MSP format for comparison with the NIST library.

Usage

export2MSP(
  Experiment,
  export.id = NULL,
  id.database = mslib,
  store.path = getwd(),
  alg.version = 1
)

Arguments

Experiment

A 'MetaboSet' S4 object containing the experiment.

export.id

If NULL, all the spectra in the experiment will be exported. Otherwise, only the AlignID in export.id will be exported

id.database

The mass-spectra library used in the experiment.

store.path

The path where the converted files are to be exported.

alg.version

Different algorithm implementations. Users have to chose what version works with their NIST MSearch or other software version. By default, alg.version is set to 1. If it not works, try setting alg.version to 2 ;).