find_ms {gcxgclab}

Finds MS

Description

find_ms Finds mass spectra of a peak.

Usage

find_ms(data, t_peak, tolerance = 5e-04)

Arguments

data

a list object. Data extracted from a cdf file, ideally the output from extract_data().

t_peak

a float object. The overall time index value for when the peak occurs in the GCxGC sample (the 1D time value).

tolerance

a double object. The tolerance allowed for the time index. Default is 0.0005.

Details

This function finds the mass spectra values of a peak in the intensity values of a GCxGC sample at a specified overall time index value. Then outputs a data frame of the mass values and percent intensity values which can then be plotted to product the mass spectra plot.

Value

A data.frame object. A data frame of the mass values and the percent intensity values.

Examples

file <- system.file("extdata","sample1.cdf",package="gcxgclab")
frame <- extract_data(file,mod_t=.5)
peaks <- top_peaks(frame$TIC_df, 5)
mz <- find_ms(frame, t_peak=peaks$'T'[1])
plot_ms(mz)
plot_defect(mz,title="Kendrick Mass Defect, CH_2")