Binning NMR data in R

Question

I've imported NMR spectra on R as .csv file ( first column represent the ppm values the others, signal intensity for various spectra) and I would like to bin the data, let's say, make every 5 points one. Any suggestions?

Cheers,

Marcelo

Answer 1

Marcelo, you can look at ChemoSpec on GitHub here: https://github.com/bryanhanson/ChemoSpec

The function binBuck will do what you ask. There is a fairly complete vignette available once you have the package installed.

To use ChemoSpec, you may have to import your data set differently than you apparently currently have it, or if you have the skills you can modify what you have now. Again, the vignette explains how ChemoSpec stores the data.

Let me know if you need further assistance. Bryan

Answer 2

I know it's an old question, but it can be useful for other users. You can use "prospectr" package in R through function "binning". You can set "bin" as your final spectral size or "bin.size" for as ratio.