identify_peak: Identify metabolites based on MS1 or MS/MS database

View source: R/functions_from_metid.R

identify_peakR Documentation

Identify metabolites based on MS1 or MS/MS database

Description

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(s)

Xiaotao Shen shenxt1990@outlook.com


Coayala/MetaboTandem documentation built on April 7, 2024, 3:39 a.m.