hit_mzs: Search correspondance between m/z measured & the database

In shutinet/metabSeek: Search in several databases metabolites masses or spectras

Description

Search in the database m/z correspondance according a tolerance

Usage

hit_mzs(
  mzs = c(),
  mda = 0,
  ppm = 0,
  databases = c("ChEBI"),
  adducts = c("M+H", "M+NH4", "M+Na", "M+K", "M+", "M-H", "M-2H", "M-3H", "M+FA-H",
    "M+Hac-H", "M-", "M+3H", "M+2H+Na", "M+H+2Na", "M+3Na", "M+2H", "M+H+NH4", "M+H+Na",
    "M+H+K", "M+ACN+2H", "M+2Na", "M+2ACN+2H", "M+3ACN+2H", "M+CH3OH+H", "M+ACN+H",
    "M+2Na-H", "M+IsoProp+H", "M+ACN+Na", "M+2K-H", "M+DMSO+H", "M+2ACN+H",
    "M+IsoProp+Na+H", "2M+H", "2M+NH4", "2M+Na", "2M+3H2O+2H", "2M+K", "2M+ACN+H",
    "2M+ACN+Na", "M-H2O-H", "M+Na-2H", "M+Cl", "M+K-2H", "M+Br", "M+TFA-H", "2M-H",
    "2M+FA-H", "2M+Hac-H", "3M-H")
)

Arguments

mzs	vector of floats, m/z
mda	float, mDa tolerance to apply, optional
ppm	float, ppm tolerance to apply, optional
databases	vector of characters, which database(s) to use, available are ChEBI
adducts	vector of characters, hypothetic adducts, availables are: "M+H", "M+NH4", "M+Na", "M+K", "M+", "M-H", "M-2H", "M-3H", "M+FA-H", "M+Hac-H", "M-", "M+3H", "M+2H+Na", "M+H+2Na", "M+3Na", "M+2H", "M+H+NH4", "M+H+Na", "M+H+K", "M+ACN+2H", "M+2Na", "M+2ACN+2H", "M+3ACN+2H", "M+CH3OH+H", "M+ACN+H", "M+2Na-H", "M+IsoProp+H", "M+ACN+Na", "M+2K-H", "M+DMSO+H", "M+2ACN+H", "M+IsoProp+Na+H", "2M+H", "2M+NH4", "2M+Na", "2M+3H2O+2H", "2M+K", "2M+ACN+H", "2M+ACN+Na", "M-H2O-H", "M+Na-2H", "M+Cl", "M+K-2H", "M+Br", "M+TFA-H", "2M-H", "2M+FA-H", "2M+Hac-H", "3M-H"

Value

a list (each entry correspond to a m/z hit) of dataframes with columns:

• mz

• database

• formula

• adduct

• name

• synonyms

• smiles

• inchikey

Examples

hit_mzs(c(443.1247985, 190.053578), ppm = 2, 
     adducts = c("M+H", "M+NH4", "M+Na", "M+K", "M+", "M+2H"))

shutinet/metabSeek documentation built on Sept. 5, 2020, 12:57 a.m.