Description

R package for reliable automatic quantification of 1H 1D NMR data. It consists of a Shiny GUI with plotly visualization to allow supervised automatic quantification of regions of interest (ROIs) of NMR spectra. Quantification parameters are interactively adapted to the concrete traits of the dataset before performing an automatic quantification. Quantifications can be evaluated through several indicators or quality and correct identification, and can be loaded to be optimized or removed. Additional tools such as HMDB repository, uni and multivariate analysis or chemometrics alre also provided.