MS2fileInfo: MS2 file information

In WMBEdmands/CompMS2miner: an automatable metabolite identification, visualization and data-sharing R package for high-resolution LC-MS datasets

Description

Extract precursor mass-to-charge ratio, retention time, scan type and total ion current for each MS2 file scan.

Usage

MS2fileInfo(MS2file = NULL, TICfilter = NULL)

Arguments

MS2file

MS2 file imported into R via the readMzXml package as a list

Value

data frame number of rows equal to the number of scans and 6 observations: 1. "MS.scanType" = MS scan type, 1 or 2. 2. "precursorMz" = numeric mass-to-charge ratio for each MS2 scan 3. "retentionTime" = numeric precusor retention time for each MS2 scan 4. "TIC" = Total ion current for this scan. 5. "TICaboveFilter" = boolean if TIC above minimum TIC filter equal 1, else 0 6. "precursorIntensity" = MS2 precursor intensity, if MS1 scan returns zero 7. "collisionEnergy" = collision energy (eV) 8. "basePeakMz" = mass-to-charge ratio of the base peak for the scan 9. "basePeakIntensity" = intensity of the base peak for the scan 10. "precursorScanNum" = precursor scan number (MS2) or scan number (MS1)

WMBEdmands/CompMS2miner documentation built on May 9, 2019, 10:02 p.m.