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.