This package provides a pipeline for analysis of GC-MS data acquired in selected ion monitoring (SIM) mode. The tool also provides a guidance in choosing appropriate fragments for the targets of interest by using an optimization algorithm. This is done by considering overlapping peaks from a provided library by the user.
|Author||Mo R. Nezami Ranjbar <firstname.lastname@example.org>|
|Date of publication||None|
|Maintainer||Mo R. Nezami Ranjbar <email@example.com>|
getEIC: Get the EIC of a peak
getPeak: Get all peaks corresponding to targets in several runs
getPeakScore: Calculate the similarity score for all peaks
getRI: Generate a calibration function
getRIStandard: Get the RI standard information
getScore: Calculate similarity score for a peak
getTarget: Get target information
getTargetTable: Get target table information
Library: Extracted compound information from an MSL library.
optFrag: Fragment selection through optimization
plotEIC: Plotting EIC of one peak
plotTIC: Plotting TIC of one run
putTargetTable: Put target table information
readCDF: Read raw mass spectrometry data in netCDF files
readMSL: Read mass spectral library (MSL) files
RItable: Extracted RI standard information from a 'csv' file.
Run: Extracted peaks from one SIM run.
SIMAT-package: This package is for processing GC-SIM-MS data
Targets: Targets information in a list.
target.table: Extracted target information from a 'csv' file.
writeMSL: Write targets information into a file with mass spectral...