gcxgclab (version 1.0.1)

batch_ms: Finds batch of mass spectra

Description

batch_ms Finds batch of mass spectra of peaks.

Usage

batch_ms(data, t_peaks, tolerance = 5e-04)

Value

A list object of data.frame objects. Each a data frame of the mass values and the percent intensity values.

Arguments

data

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

t_peaks

a vector object. A list of times at which the peaks of interest are located in the overall time index for the sample.

tolerance

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

Details

This function uses find_ms() to find the mass spectra values of a batch list of peaks in intensity values of a GCxGC sample at overall time index values specified in a txt or csv file. It outputs a list of data frames, for each peak, of the mass values and percent intensity values which can then be plotted to product the mass spectra plot.

Examples

file <- system.file("extdata","sample1.cdf",package="gcxgclab")
frame <- extract_data(file,mod_t=.5)
peaks <- top_peaks(frame$TIC_df, 5)
mzs <- batch_ms(frame, t_peaks = peaks$'T'[1:5])
for (i in 1:length(mzs)){
   print(plot_ms(mzs[[i]], title=paste('Mass Spectrum of peak', i)))
}