different programs and file types

kaizadp commented 2 years ago

@bpbond

Cleaning of NMR spectra:

baseline correction, phase correction, peak deconvolution, etc.
this is done manually and individually per sample using specific NMR software (MestreNova/MNova and Topspin)
NOT part of this package

Processing and analysis of NMR spectra/data (using nmrrr package):

take output from MNova or Topspin (.csv files) and process them using the package
there are two categories of files: spectra files and peaks files
see attached chart for different types/formats, and functions used to process them. (PDF as well as PNG versions)

nmrrr_file_structure

bpbond commented 2 years ago

☝️ this material should go in a vignette!

kaizadp commented 1 year ago

^ being added to the appendix of the manuscript

kaizadp / nmrrr