The primary purpose of the qualitative analysis simulation is to teach the cognitive processes that form the foundation for classic organic structure determination. To achieve this, the simulation is designed to allow a student to enter a virtual organic instructional laboratory where they can make the choices and decisions as if they were in an actual laboratory environment and, in turn, experience the realistic outcomes. To achieve this goal, and to keep the simulation at a manageable size and complexity, a few assumptions and restrictions have been applied:
- Many functional group tests require multiple steps, but in the simulation we have simplified each functional group test to a simple addition of a reagent to the unknown.
Results from functional group tests are presented as short videos or a simple picture of the result. In some cases the speed of a reaction is important.
The 1H NMR and the FTIR are all real data measured on actual instruments. The 13C NMR spectra have been simulated using state of the art prediction algorithms.
The Mass Spec data is also based on real data, however, with the following limitations. For compounds whose boiling points are below 250°C Electron Ionization (EI) was used causing fragmentation of the molecules. For salts and high boiling point compounds Electrospray Ionization (ESI) was used resulting in only the main mass peak being measured.