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 peak list generated with ‘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 the publication by Hoffmann et al. (2018) doi:10.1021/acs.analchem.8b00356.
You can install the development version of HiResTEC from GitHub with:
# install.packages("devtools")
devtools::install_github("janlisec/HiResTEC")I am sorry that I have to refer you to the publication to learn more about HiResTEC as providing example data in the package would require to include data in xcmsRaw format which would prevent the package to be available on CRAN.