targeted {gcxgclab}

Targeted Analysis

Description

targeted performs targeted analysis for a batch of data files, for a list of masses of interest.

Usage

targeted(
  data_list,
  MOIs,
  RTs = c(),
  window_size = c(),
  tolerance = 0.005,
  images = FALSE
)

Arguments

data_list

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

MOIs

a vector object. A vector containing a list of all masses of interest to be investigated.

RTs

a vector object. An optional vector containing a list of retention times of interest for the listed masses of interest. Default values if left empty will be at the retention time of the highest intensity for the corresponding mass.

window_size

a vector object. An optional vector containing a list of window sizes corresponding to the retention times. Window will be defined by (RT-window_size, RT+window_size). Default if left empty will be 0.1.

tolerance

a float object. The tolerance allowed for the MOI. Default is 0.005.

images

a boolean object. An optional input. If TRUE, all images of the found peaks will be displayed. Default is FALSE, no images will be displayed.

Details

This function performs targeted analysis for a batch of data files, for a list of masses of interest.

Value

a data.frame object. A data frame containing the areas of the peaks for the indicated MOIs and list of files.

Examples

file1 <- system.file("extdata","sample1.cdf",package="gcxgclab")
file2 <- system.file("extdata","sample2.cdf",package="gcxgclab")
file3 <- system.file("extdata","sample3.cdf",package="gcxgclab")
frame1 <- extract_data(file1,mod_t=.5)
frame2 <- extract_data(file2,mod_t=.5)
frame3 <- extract_data(file3,mod_t=.5)
targeted(list(frame1,frame2,frame3),MOIs = c(92.1397, 93.07058),
RTs = c(6.930, 48.594), images=TRUE)