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)
HiResTEC
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.