chem.space: Extract information from msp file downloaded from MoNA

In PaoloBnn/Retip: Retention Time Prediction for Metabolomics

Extract information from msp file downloaded from MoNA

Description

Extract information from msp file downloaded from MoNA

Usage

chem.space(db_rt, target, title = "")

Arguments

db_rt	A user library dataframe with chemical descriptors calculated
target	Target database to be compared. Choice between: "ALL", "HMDB", "KNAPSACK", "CHEBI", "DRUGBANK", "SMPDB", "YMDB", "T3DB", "FOODB", "NANPDB", "STOFF", "BMDB", "LIPIDMAPS", "URINE", "SALIVA", "FECES", "ECMDB", "CSF", "SERUM", "PUBCHEM.1", "PLANTCYC", "UNPD", "BLEXP", "NPA", "COCONUT"
title	A title for the plot. Example: Plasma - HMDB

Value

plot chemical space between user library and target database

Examples

chem.space(db_rt,t="HMDB")

PaoloBnn/Retip documentation built on June 8, 2024, 6:19 a.m.