Mehanistično modeliranje ionsko-izmenjevalne kolonske kromatografije

Štuhec, Iztok (author), Ravnik, Miha (mentor), Arzenšek, Dejan (comentor)

Kolonska kromatografija je ključen postopek pri izolaciji bioloških zdravilnih učinkovin. Razvoj optimalnega kromatografskega postopka pa je, za vsako molekulo posebej, dolgotrajen in drag. Zato se v zadnjih letih za ta namen vedno bolj uporablja in silico opis kolonske kromatografije in se za pomoč pri razvoju procesa uporablja modele kolonske kromatografije. Mehanistični modeli kolonske kromatografije so modeli, ki temeljijo na fizikalnih enačbah, izpeljanih iz prvih principov. V magistrskem delu raziščem več različnih kromatografskih modelov in jih analiziram. V prvem delu naloge se osredotočam na uvedbo modela idealne kolone z Langmuirjevo adsorpcijsko izotermo, v drugem pa s pomočjo specializiranega računalniškega orodja GoSilico in eksperimentalnih podatkov postavim in umerim bolj podroben model ionsko-izmenjevalne kromatografije, na osnovi kompleksnejše adsorpcijske izoterme sterične mase, s katerim rešim več optimizacijskih procesnih problemov. Delo je splošneje usmerjeno v razvoj razumevanja ključnih mehanizmov in načinov opisa različnih kromatografskih sistemov in pogojev.

• Language: Slovenian
• Keywords: kolonska kromatografija, biološke zdravilne učinkovine, mehanistični modeli kolonske kromatografije, adsorpcija, model idealne kolone, ionskoizmenjevalna kromatografija, fizikalno modeliranje
• Work type: Master's thesis/paper
• Typology: 2.09 - Master's Thesis
• Organization: FMF - Faculty of Mathematics and Physics
• Year: 2024
• PID: 20.500.12556/RUL-161878
• COBISS.SI-ID: 208080899
• Publication date in RUL: 15.09.2024

ŠTUHEC, Iztok, 2024, Mehanistično modeliranje ionsko-izmenjevalne kolonske kromatografije [online]. Master’s thesis. [Accessed 13 April 2025]. Retrieved from: https://repozitorij.uni-lj.si/IzpisGradiva.php?lang=eng&id=161878

Secondary language

• Language: English
• Title: Mechanistic Modeling of Ion-Exchange Column Chromatography

Abstract

Column chromatography is a crucial process for the isolation of biologically active compounds. However, the development of an optimal chromatographic process is lengthy and expensive for each molecule. Therefore, in recent years, the in silico description of column chromatography has been increasingly used for this purpose, and chromatographic models are employed to aid in process development. Mechanistic models of column chromatography are models based on physical equations derived from first principles. In this master’s thesis, we explore and analyze various chromatographic models. In the first part of the thesis, we focus on building a model of an ideal column with the Langmuir adsorption isotherm, while in the second part, with the help of specialized software GoSilico and experimental data, we set up and calibrate a more detailed model of ion-exchange chromatography with a more complex steric mass adsorption isotherm, which we use to solve several process optimization problems. The work is generally aimed at developing an understanding of the key mechanisms and methods for describing various chromatographic systems and conditions.

• Keywords: column chromatography, biologically active compounds, mechanistic models of column chromatography, adsorption, ideal column model, ion-exchange chromatography, physical modeling