LipidMS (version 0.1.0)

frags: Search for fragments of interest withing a list of coeluting fragments

Description

Given a set of coeluting fragments, this function searches for matches within a database. It is used by identification functions to extract fragments of interest based on the fragmentation patterns of each class of lipid.

Usage

frags(df, ppm, db, charge)

Arguments

df

data frame containing coeluting fragments

ppm

mass tolerance

db

database (data frame with two columns) where to look into

charge

mdiff

Value

Data frame containing matched ions information