annotate_single_peak_mass_dataset: Identify metabolites based on MS1 or MS/MS database for...

In tidymass/metid: Metabolite identification based on MS1 and MS2 spectra

Identify metabolites based on MS1 or MS/MS database for single peak.

Description

Identify metabolites based on MS1 or MS/MS database.

Usage

annotate_single_peak_mass_dataset(
  object,
  variable_id,
  variable_index,
  based_on_rt = TRUE,
  based_on_ms2 = TRUE,
  add_to_annotation_table = FALSE,
  ms1.match.ppm = 25,
  ms2.match.ppm = 30,
  mz.ppm.thr = 400,
  ms2.match.tol = 0.5,
  fraction.weight = 0.3,
  dp.forward.weight = 0.6,
  dp.reverse.weight = 0.1,
  rt.match.tol = 30,
  polarity = c("positive", "negative"),
  ce = "all",
  column = c("rp", "hilic"),
  ms1.match.weight = 0.25,
  rt.match.weight = 0.25,
  ms2.match.weight = 0.5,
  total.score.tol = 0.5,
  candidate.num = 3,
  database,
  threads = 3
)

Arguments

object	A mass_dataset class obejct.
variable_id	variable_id
variable_index	variable_index
based_on_rt	based_on_rt
based_on_ms2	based_on_ms2
add_to_annotation_table	add_to_annotation_table
ms1.match.ppm	Precursor match ppm tolerance.
ms2.match.ppm	Fragment ion match ppm tolerance.
mz.ppm.thr	Accurate mass tolerance for m/z error calculation.
ms2.match.tol	MS2 match (MS2 similarity) tolerance.
fraction.weight	The weight for matched fragments.
dp.forward.weight	Forward dot product weight.
dp.reverse.weight	Reverse dot product weight.
rt.match.tol	RT match tolerance.
polarity	The polarity of data, "positive"or "negative".
ce	Collision energy. Please confirm the CE values in your database. Default is "all".
column	"hilic" (HILIC column) or "rp" (reverse phase).
ms1.match.weight	The weight of MS1 match for total score calculation.
rt.match.weight	The weight of RT match for total score calculation.
ms2.match.weight	The weight of MS2 match for total score calculation.
total.score.tol	Total score tolerance. The total score are referring to MS-DIAL.
candidate.num	The number of candidate.
database	MS2 database name or MS database.
threads	Number of threads

Value

A metIdentifyClass object.

Author(s)

Xiaotao Shen [e-mail]

See Also

The example and demo data of this function can be found https://tidymass.github.io/metid/articles/metid.html

tidymass/metid documentation built on Sept. 4, 2023, 2:01 a.m.