HiResTEC: Non-Targeted Fluxomics on High-Resolution Mass-Spectrometry Data
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,
deconvoluting and evaluating spectra 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 Hoffmann et al. (2018)
<doi:10.1021/acs.analchem.8b00356>.
[aut,
cre],
Friederike Hoffmann [aut]