This paper describes the results of the second-level testing of the simulation program Simul 5 Complex. We compare the published experimental results with the simulated migration behavior of the enantiomers at different pH and chiral selector concentration values and use the same optimization object function, separation selectivity, as the original papers. Simul 5 Complex proved to be a suitable tool for the prediction of the effective mobilities, separation selectivities, and migration order reversals in these pH-dependent and CD concentration dependent enantiomer separations. In addition, by performing simulations of four different separations systems (both real and model systems), Simul 5 Complex revealed the existence of unexpected and hitherto unexplained electromigration dispersion effects that were caused by the complexation process itself and could significantly impair the quality of the separations.
- MeSH
- chemické modely * MeSH
- dipeptidy chemie izolace a purifikace MeSH
- elektroforéza kapilární * MeSH
- elektrolyty MeSH
- koncentrace vodíkových iontů MeSH
- počítačová simulace MeSH
- software MeSH
- stereoizomerie MeSH
- tropany chemie izolace a purifikace MeSH
- Publikační typ
- časopisecké články MeSH
- práce podpořená grantem MeSH
- MeSH
- Amanita chemie MeSH
- atropin farmakokinetika farmakologie izolace a purifikace MeSH
- halucinogeny farmakokinetika farmakologie chemie MeSH
- houby chemie MeSH
- indolové alkaloidy farmakologie izolace a purifikace MeSH
- isoxazoly farmakokinetika farmakologie izolace a purifikace MeSH
- kyselina ibotenová farmakokinetika farmakologie izolace a purifikace MeSH
- lidé MeSH
- muscimol farmakokinetika farmakologie izolace a purifikace MeSH
- N,N-dimethyltryptamin farmakokinetika farmakologie izolace a purifikace MeSH
- psilocybin farmakokinetika farmakologie izolace a purifikace MeSH
- rostlinné přípravky farmakokinetika farmakologie izolace a purifikace MeSH
- skopolamin farmakokinetika farmakologie izolace a purifikace MeSH
- Solanaceae chemie MeSH
- tropany farmakokinetika farmakologie izolace a purifikace MeSH
- Check Tag
- lidé MeSH
