The primary purpose of the simulation is to teach the cognitive processes that form the foundation for classic organic synthesis laboratory work. 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:

  1. Reagents are added in sufficient quantity to consume the selected starting materials for the reaction that will occur. When required, some reagents are only added in catalytic amounts.
  2. Reactions are divided into groups of named reactions as listed on the chalkboard, each with its own set of starting materials. However, once a set of starting materials has been selected there is no restriction on the choice of reagents and reaction conditions. For each reaction, 0 to 2 starting materials, a solvent or no solvent, and a reagent or no reagent can be added to a flask before the reaction is started.
  3. Reagents cannot be added and changes to the experimental setup cannot be performed in the middle of a reaction.
  4. Color changes, emptying the flask, explosions, and the production of tar occur instantly after a realistic time interval.
  5. Multi-step syntheses are not allowed.
  6. Distillation and recrystallization purifications are highly simplified and are meant to teach students that separation and purification steps are often necessary.
  7. 1H and 13C NMR, FTIR, and Mass Spectrometry spectra can only be taken after working up the reaction mixture.
  8. 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.1H NMR spectra were taken on a 300 MHz instrument, and 13C NMR spectra were simulated as if taken on a 125 MHz instrument.
  9. 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.
  10. The kinetics of all reactions are assumed to have a logarithmic time dependence at a realistic rate for the given reaction. More details can be found in the respective descriptions of the synthetic and qualitative experiments.