find_eic: Finds EICs

In gcxgclab: GCxGC Preprocessing and Analysis

Finds EICs

Description

find_eic calculates the mass defect for each ion, then finds the specific EICs of interest.

Usage

find_eic(data, MOI, tolerance = 5e-04)

Arguments

data	a list object. Data extracted from a cdf file, ideally the output from extract_data().
MOI	a float object. The mass (m/z) value of interest.
tolerance	a double object. The tolerance allowed for the MOI. Default is 0.0005.

Details

Extracted Ion Chromatogram (EIC) is a plot of intensity at a chosen m/z value, or range of values, as a function of retention time. This function finds intensity values at the given mass-to-charge (m/z) values, MOI, and in a range around MOI given a tolerance. Calculates the mass defect for each ion, then finds the specific EICs of interest. Returns a data frame of time values, mass values, intensity values, and mass defects.

Value

eic, a data.frame object. A data frame of time values, retention time 1, retention time 2, mass values, intensity values, and mass defects.

Examples

file1 <- system.file("extdata","sample1.cdf",package="gcxgclab")
frame <- extract_data(file1,mod_t=.5)
eic <- find_eic(frame, MOI=92.1397,tolerance=0.005)
plot_eic(eic,dim=1,title='EIC for MOI 92.1397')
plot_eic(eic,dim=2,title='EIC for MOI 92.1397')

gcxgclab documentation built on May 29, 2024, 5:33 a.m.