LipidMS (version 0.1.0)

findPrecursor: Find candidate precursor from fullMS function

Description

This function is employed by all identification function in this package to find possible precursors in the fullMS function.

Usage

findPrecursor(MS1, db, ppm, massdif, rt, n = 1, charge = 1)

Arguments

MS1

data frame containing m/z, RT and intensity of ions from the first function

db

database to be searched for matches

massdif

mass difference between neutral mass and the adduct expected

rt

rt window

n

numeric value indicating whether to look for monomers (1), dimers (2), etc.

charge

numeric value indicating the expected charge of the ions

Value

Subset of the original data frame without adducts