Abstract: A system and method include an analysis control unit configured to receive nuclear magnetic resonance (NMR) data of a sample. A reference database is in communication with the analysis control unit. The reference database stores standard data including information regarding a plurality of standards for chemical compounds, and may also store information regarding quantum mechanical spectral analysis (QMSA) model data and test method data. The analysis control unit is further configured to compare the NMR data with the standard data to determine if the NMR data is associated with one of the plurality of standards, and identify one or more differences between the NMR data and the one of the plurality of standards.