writeMGF2: Writing metadata and a list of spectra to mgf files

In daniellyz/MergeION: Merge Scans from Multiple LC-MS/MS Raw Data Files

Writing metadata and a list of spectra to mgf files

Description

The function writes a dataframe of metadata and a list of spectra to a mgf file

Usage

writeMGF2(library, con)

Arguments

library	List that contains 2 elements. sp: List of all extracted spectra. Each spectrum is a data matrix with two columns: m/z and intensity metadata: Data frame containing metadata of extracted scans. PEPMASS and RT are updated based on actually-detected scans. Following five columns are added: FILENAME, MSLEVEL, TIC, MASS_DEV, SCANNUMBER and SCANS
con	Name of the output library, the file extension must be mgf

Examples

data(DRUG_THERMO_LIBRARY)

# Add new metadata "RESOLUTION = HIGH" to all scans:
library2$metadata$RESOLUTION = "HIGH"
# Write into a new mgf file:
writeMGF2(library2,"library_V2_bis.mgf")

daniellyz/MergeION documentation built on Oct. 19, 2022, 1:56 p.m.