Identifying labeled compounds in a 13C-tracer experiment
in non-targeted fashion is a cumbersome process. This package
facilitates such type of analyses by providing high level quality
control plots, spectra deconvolution and evaluation and performing a
multitude of tests in an automatic fashion. The main idea is to use
changing intensity ratios of ion pairs from a peak list, generated with
i.e. xcms, as candidates and evaluate those against base
peak chromatograms and spectra information within the raw measurement
data automatically. The functionality is described in detail in doi:10.1021/acs.analchem.8b00356.
You can install the development version of HiResTEC using:
# install.packages("devtools")
devtools::install_github("janlisec/HiResTEC")For a quick tour on the workflow of HiResTEC have a look
at the vignette.