data_annotate: This function is searching either the KEGG or HMDB databases...

In danielbraas/MetabFUN: This is a collection of functions that I use for metabolomics data analysis

Description

This function is searching either the KEGG or HMDB databases for potential annotations of ions.

Usage

data_annotate(MZ, ppm = 10, adduct, Charge = 1, db = "")

Arguments

MZ	MZ is the mass to charge (m/z) of the ion(s) of interest
ppm	ppm defines the allowed m/z deviation from MZ
adduct	Defines the scope of potential ion clusters that will be searched for. This can be set to 'neg' or 'pos' to include all potential ion clusters in a given polarity or can be more specified (e.g. 'M+H')
Charge	This variable defines the charge state of the MZ
db	This can be used to restrict the search to either KEGG or HMDB. The default is to look in both.

Value

A data frame with information about the putatively identified feature

Author(s)

Daniel Braas

danielbraas/MetabFUN documentation built on Oct. 9, 2020, 9:49 a.m.