export2MSP: Export spectra to MSP

In erah: Automated Spectral Deconvolution, Alignment, and Metabolite Identification in GC/MS-Based Untargeted Metabolomics

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 ;).

erah documentation built on June 22, 2024, 11:01 a.m.