RT.export: Export RT to external Mass Spectrometry Software

In PaoloBnn/Retip: Retention Time Prediction for Metabolomics

Export RT to external Mass Spectrometry Software

Description

Export RT to external Mass Spectrometry Software

Usage

RT.export(data, program = "MSFINDER", pol = "pos")

Arguments

data	The dataframe with RT prediction calculated you want to export
program	The name of the software you want to use. Options are: MSDIAL, MSFINDER, AGILENT, THERMO, WATERS
pol	Polarity you are going to use, could be positive "pos" or negative "neg"

Value

Write a file (txt or csv) formatted with external software requirements with Retention time calculated in the main folder

Examples

export_rtp <- RT.export(data,program="MSDIAL",pol="pos")

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