harmonize_spectra: Harmonize spectra

In taxonomicallyinformedannotation/tima-r: Taxonomically Informed Metabolite Annotation

Harmonize spectra

Description

This function harmonizes spectra headers

Usage

harmonize_spectra(
  spectra,
  metad = get("metad", envir = parent.frame()),
  mode,
  col_ce = get("col_ce", envir = parent.frame()),
  col_ci = get("col_ci", envir = parent.frame()),
  col_em = get("col_em", envir = parent.frame()),
  col_in = get("col_in", envir = parent.frame()),
  col_io = get("col_io", envir = parent.frame()),
  col_ik = get("col_ik", envir = parent.frame()),
  col_il = get("col_il", envir = parent.frame()),
  col_mf = get("col_mf", envir = parent.frame()),
  col_na = get("col_na", envir = parent.frame()),
  col_po = get("col_po", envir = parent.frame()),
  col_sm = get("col_sm", envir = parent.frame()),
  col_sn = get("col_sn", envir = parent.frame()),
  col_si = get("col_si", envir = parent.frame()),
  col_sp = get("col_sp", envir = parent.frame()),
  col_sy = get("col_sy", envir = parent.frame()),
  col_xl = get("col_xl", envir = parent.frame())
)

Arguments

spectra	Spectra object to be harmonized
metad	Metadata to identify the library
mode	MS ionization mode. Must contain 'pos' or 'neg'
col_ce	Name of the collision energy in mgf
col_ci	Name of the compound id in mgf
col_em	Name of the exact mass in mgf
col_in	Name of the InChI in mgf
col_io	Name of the InChI without stereo in mgf
col_ik	Name of the InChIKey in mgf
col_il	Name of the InChIKey without stereo in mgf
col_mf	Name of the molecular formula in mgf
col_na	Name of the name in mgf
col_po	Name of the polarity in mgf
col_sm	Name of the SMILES in mgf
col_sn	Name of the SMILES without stereo in mgf
col_si	Name of the spectrum id in mgf
col_sp	Name of the SPLASH in mgf
col_sy	Name of the synonyms in mgf
col_xl	Name of the xlogp in mgf

Examples

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taxonomicallyinformedannotation/tima-r documentation built on May 17, 2024, 6:30 a.m.