Andrew
Borgert1,2, Kelvin O. Lim1,2, Pierre-Gilles Henry1,3
1Center for Magnetic Resonance Research,
University of Minnesota, Minneapolis, MN, United States; 2Department
of Psychiatry, University of Minnesota, Minneapolis, MN, United States; 3Department
of Radiology, University of Minnesota, Minneapolis, MN, United States
Spectral
fitting methods such as commercial metabolomics software (eg, Chenomx) or
capabilities built into NMR system software (eg, Varian or Bruker) require
significant user input and are generally not amenable to automation, making
them time-consuming, cumbersome, and prone to user error. To address these
issues, we have adapted the LCModel software package for use with high
resolution in vitro NMR data, allowing for automated and consistent analysis
of such data. This adaptation utilizes
a simulated basis set, with basis spectra generated for the majority of
individual protons within each metabolite, as opposed to the metabolite as a
whole.