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.