Monitoring of chemical reactions
Simulate which will be the output of multiple experimental monitoring techniques, including several spectroscopic techniques and chromatography.
Check the expected TLC for each chemical reaction
After defining a reaction, you can easily inspect which would be the most probable Thin-Layer Chromatography (TLC) aspect for the reagent and the product.
- Evaluate whether the reagent and the product can be visually differentiated on the TLC plate when monitoring the step of the reaction.
- Assess whether an efficient separation of the product is possible in case of not achieving full conversion.
Compare the Mass Spectrometry signals of several compounds
Shed light on MS spectra by previously simulating the location of your peaks and their isotopic patterns.
Select the desired detection modes to simulate the most probable ESI-MS outputs.
Compare the NMR predictions of different compounds
Predict the 1H and 13C NMR spectra that you can expect for any set of compounds, compare them and locate which signals are key to distinguish the compounds.
Compare the infrared (FT-IR) signals of several compounds
Predict the IR spectra that you can expect for any set of compounds, compare them and locate which signals are key to distinguish the compounds.