Automatic NMR Spectral Profiling of Commercial Cow’s Milk

MagMet is a program capable of automatically processing and profiling one-dimensional (1D) ¹H NMR spectra of complex mixtures of small molecules. We have previously adapted MagMet for the automated analysis of human biofluids, including filtered serum and fecal extracts as well as beverages such as wine and beer. In this study, we have developed a new version of MagMet (MagMet-M) capable of profiling the 1D ¹H NMR spectra of commercial cow’s milk acquired at 700 MHz. This version of MagMet contains a library of 81 abundant, small molecule metabolites commonly detected in commercial cow’s milk samples. MagMet-M was optimized to accurately identify and quantify these metabolites in four types of commercial cow’s milk with varying milk fat content. The performance of the automated profiling by MagMet-M was evaluated by comparison to manual profiling using the commercial software Chenomx (version 8.3). Good agreement was observed between the two programs, with overall median and mean absolute percent error of 5 and 9%, respectively. Furthermore, automated analysis by MagMet-M is more than ten times faster than manual analysis, making MagMet-M suitable for high throughput applications. MagMet is available at https://www.magmet.ca.