credentialing: #' Credentialing main function

In pattilabwu/Credential3.1: An bioinformatics tool for biologically-relavent feature extraction features and untargeted metabolomics method optimization.

#' Credentialing main function

Description

This is the main function for credentialing.

Usage

credentialing(peaktable1, peaktable2, ppm, rtwin, rtcom, ratio1 = 1/1,
  ratio2 = 1/2, ratio_tol = 0.1, ratios_tol = 0.1, cd = 13.00335 - 12,
  charges = 1:2, mpc = c(12, 120), maxnmer = 4)

Arguments

peaktable1	the features from the first ratio dataset.
peaktable2	the features from the second ratio dataset.
ppm	mass error tolerance for isotopologue searching and credentialed features searching.
rtwin	retention time window for 1st round credentialing
rtcom	retention time window for 2nd round credentialing
ratio1	ratio of designated 12C/13C ratio in the first peaktable, by default set to 1/1
ratio2	ratio of designated 12C/13C ratio in the first peaktable, by default set to 1/2
ratio_tol	a factor that controls the ratio range to pass the 1st round credentialing, The default value is 0.1.
ratios_tol	a factor that controls the ratio range to pass the 2nd round credentialing, The default value is 0.1.
cd	unit mass difference among isotopologues. by defalut is 13C-12C = 13.00335 - 12.
charges	charge states of the ions to be considered when searching isotope pairs. The default value is 1:2.
mpc	A range of mass per carbon to be considered when searching possible isotope pairs and identifying U12C and U13C isotope peaks. The default value is c(12,120)
maxnmer	maximum number of ion aggregation to be considered, The default value is 4.

Value

A list of the credentialed features before and after 1st and 2nd round filtering by the function.

pattilabwu/Credential3.1 documentation built on April 30, 2022, 12:48 p.m.