Identify metabolites based on MS1 or MS/MS database — identify

Identify metabolites based on MS1 or MS/MS database.

Usage

identify_peak(
  idx,
  ms1.info,
  ms2.info,
  spectra.info,
  spectra.data,
  ppm.ms1match = 25,
  ppm.ms2match = 30,
  mz.ppm.thr = 400,
  ms2.match.tol = 0.5,
  rt.match.tol = 30,
  ms1.match.weight = 0.25,
  rt.match.weight = 0.25,
  ms2.match.weight = 0.5,
  total.score.tol = 0.5,
  adduct.table,
  candidate.num = 3,
  fraction.weight = 0.3,
  dp.forward.weight = 0.6,
  dp.reverse.weight = 0.1,
  remove_fragment_intensity_cutoff = 0,
  ...
)

Arguments

idx: idx
ms1.info: ms1.info
ms2.info: ms2.info
spectra.info: spectra.info
spectra.data: spectra.data
ppm.ms1match: ppm.ms1match
ppm.ms2match: ppm.ms2match
mz.ppm.thr: Accurate mass tolerance for m/z error calculation.
ms2.match.tol: MS2 match (MS2 similarity) tolerance.
rt.match.tol: The weight for matched fragments.
ms1.match.weight: Forward dot product weight.
rt.match.weight: Reverse dot product weight.
ms2.match.weight: RT match tolerance.
total.score.tol: The polarity of data, "positive"or "negative".
adduct.table: Collision energy. Please confirm the CE values in your database. Default is "all".
candidate.num: "hilic" (HILIC column) or "rp" (reverse phase).
fraction.weight: The weight of MS1 match for total score calculation.
dp.forward.weight: The weight of RT match for total score calculation.
dp.reverse.weight: The weight of MS2 match for total score calculation.
remove_fragment_intensity_cutoff: remove_fragment_intensity_cutoff
...: other parameters

Value

A metIdentifyClass object.

Author

Xiaotao Shen shenxt1990@outlook.com