posted on 2021-01-08, 22:44authored byMatthias S. Klein
Data from untargeted metabolomics
studies employing nuclear magnetic
resonance (NMR) spectroscopy oftentimes contain negative values. These
negative values hamper data processing and analysis algorithms and
prevent the use of such data in multiomics integration settings. New
methods to deal with such negative values are thus an urgent need
in the metabolomics community. This study presents affine transformation
of negative values (ATNV), a novel algorithm for replacement of negative
values in NMR data sets. ATNV was implemented in the R package mrbin,
which features interactive menus for user-friendly application and
is available for free for various operating systems within the free
R statistical programming language. The novel algorithms were tested
on a set of human urinary NMR spectra and were able to successfully
identify relevant metabolites.