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.
Installation
You can install the development version of HiResTEC using:
# install.packages("devtools")
devtools::install_github("janlisec/HiResTEC")Example
For a quick tour on the workflow of HiResTEC have a look at the vignette.