align_data: Alignment of GC/MS chromatograms in 'GCMS' package

In lorenzgerber/gcms: What the package does (short line)

Description

Chromatogram alignment by maximizing the covariance between the ion-channels or total ion counts (TIC) of the individual chromatograms.

Usage

align_data(projectpath)

Arguments

projectpath

base path from GCMS processing script

Details

creates a number of files:

• A_DATAlist with 'TIC','ic','bp', 'ok', 'ion'

• SUM_MZsum of ion counts per mz

• COLUMNID1filenames without extension

• SCAN_RANGEsequence of all mz values, is obtained from rawimport files

• NUM_scansnrow Xbc, how many data points

Value

a directory alignement is created that includes the related to chromatogram alignment.

Author(s)

Lorenz Gerber

lorenzgerber/gcms documentation built on May 31, 2019, 12:11 p.m.