Evaluacija računalnih metoda u masenoj spektrometriji

master's thesis

• Title (english): Evaluation of computational methods in mass spectrometry
• Author: Matija Mladić
• Mentor: Ana Mornar Turk (mentor)
• Committee member: Ana Mornar Turk (predsjednik povjerenstva)
• Committee member: Daniela Amidžić Klarić (član povjerenstva)
• Committee member: Olga Gornik Kljaić (član povjerenstva)
• Granter: University of Zagreb; Faculty of Pharmacy and Biochemistry; (Department of pharmaceutical analysis); Zagreb
• Defense date and country: 2023-03-10, Croatia
• Scientific / art field, discipline and subdiscipline: BIOMEDICINE AND HEALTHCARE; Pharmacy; Pharmacy

Abstract

Tekućinska kromatografija visoke djelotvornosti povezana s masenom spektrometrijom je danas najčešće korištena tehnika za identifikaciju i određivanje aktivne farmaceutske tvari i njenih onečišćenja u sirovinama, farmaceutskim formulacijama i gotovim proizvodima. Rad na ovoj naprednoj tehnici zahtjeva posebnu edukaciju analitičara te bogato iskustvo rada u području kromatografije i masene spektrometrije. Kako bi se analitičarima olakšao rad na instrumentu kao i tumačenje dobivenih rezultata posljednjih godina razvijen je niz računalnih programa koji simuliraju masene spektre te predlažu strukture nastalih iona kao i puteve fragmentacije.
Cilj ovoga rada bio je koristeći se HPLC-ESI-MS/MS tehnikom provesti analizu lijeka koji se koristi u liječenju upalnih bolesti crijeva sulfasalazina. Nadalje, pomoću računalnih programa prikupljeni su simulirani maseni spektri te predložene strukture molekula koje nastanu fragmentacijom. Istraživanje je obuhvatilo detaljnu usporedbu eksperimentalno dobivenih masenih spektara te istih dobivenih simulacijom računalnim programima.

Abstract (english)

High performance liquid chromatography coupled with mass spectrometry is today the most commonly used technique for the identification and determination of active pharmaceutical substances and their contamination in raw materials, pharmaceutical formulations and finished products. Working on this advanced technique requires special training of the analyst and extensive work experience in the field of chromatography and mass spectrometry. In order to make it easier for analysts to work on the instrument as well as to interpret the obtained results, a number of computer programs have been developed in recent years that simulate mass spectra and present the structure of the occurred ions as well as the fragmentation pathways.
The aim of this work was to use the HPLC-ESI-MS/MS technique to analyze the drug sulfasalazine, which is used in the treatment of inflammatory bowel diseases. Furthermore, computer programs were used to collect simulated mass spectra and proposed structures of molecules resulting from fragmentation. The research included a detailed comparison of the experimentally obtained mass spectra and the same obtained by simulation with computer programs.

• Keywords: računalni program; simulacija; spektar; masena spektrometrija
• Keywords (english): computer program; simulation; spectrum; mass spectrometry
• Language: croatian
• URN:NBN: urn:nbn:hr:163:683386
• Study programme: Title: Pharmacy; Study programme type: university; Study level: integrated undergraduate and graduate; Academic / professional title: magistar/magistra farmacije (magistar/magistra farmacije)
• Type of resource: Text
• File origin: Born digital
• Access conditions: Embargoed access; Embargo expiration date: 2025-03-10
• Created on: 2023-03-10 13:41:57