mrbin

mrbin is an R package for spectral binning of NMR data, including basic data processing steps. mrbin can handle both 1D and 2D NMR data.

The latest development version of mrbin is available at:

https://github.com/kleinomicslab/mrbin

From within R, mrbin can be installed using the following code:

library(devtools)
install_github("kleinomicslab/mrbin")

(This requires prior installation of the devtools package)

 

MetaboQuant

MetaboQuant is a software tool allowing accurate metabolite quantification from NMR spectra including outlier detection. The tool comes as executable file for Windows and as Matlab code. MetaboQuant empoys individual calibration factors for each spectral peak. Additionally, several outlier detection methods have been implemented to exclude overlapped and corrupted peaks from quantification.

Reference:

Klein, M.S.; Oefner, P.J.; Gronwald, W., “MetaboQuant: a tool combining individual peak calibration and outlier detection for accurate metabolite quantification in 1D (1)H and (1)H-(13)C HSQC NMR spectra.” Biotechniques 54 (2013) 251-256

 

MetaoQuant is available at:

https://www.uni-regensburg.de/medicine/statistical-bioinformatics/software/software-from-gronwald-group/metaboquant/