mrbin
mrbin is an R package for metabolomics data analysis, including spectral binning and processing of 1D and 2D NMR data, and analysis of features of importance in artificial neural network models.
From within R, mrbin can be installed and started using the following code:
install.packages("mrbin")
library(mrbin)
vignette("mrbin")The package homepage on CRAN:
https://cran.r-project.org/package=mrbin
The package homepage on Github:
https://github.com/kleinomicslab/mrbin
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:
“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 5 (2013) 251-256
MetaoQuant is available at: