Pregled metoda za predobradu spektralnih podataka

undergraduate thesis

• Title (english): Overview of methods for spectral data preprocessing
• Author: Hariett Hartmann
• Mentor: Željka Ujević Andrijić (mentor)
• Committee member: Željka Ujević Andrijić (predsjednik povjerenstva)
• Committee member: Nenad Bolf (član povjerenstva)
• Committee member: Matija Cvetnić (član povjerenstva)
• Granter: University of Zagreb; Faculty of Chemical Engineering and Technology; Zagreb
• Defense date and country: 2023-09-15, Croatia
• Scientific / art field, discipline and subdiscipline: TECHNICAL SCIENCES; Chemical Engineering

Abstract

Metode vibracijske spektroskopije - spektroskopija bliskoga infracrvenoga zračenja (NIR) i Ramanova spektroskopija postale su vrijedan analitički alat u raznim područjima kako u znanosti tako i industriji. Razlog tomu je njihova sposobnost pružanja jedinstvenih informacija o molekularnoj strukturi, mogućnost beskontaktnog mjerenja, mogućnost analize u stvarnom vremenu, sposobnost neinvazivne analize složenih sustava, minimalna interferencija s vodom te komplementarnost primjene s drugim tehnikama. Međutim, Ramanovi spektri mogu sadržavati i negativne utjecaje izvan Ramanova spektra kao što su fluorescentna pozadina, šum i kozmičke zrake, koje se moraju ukloniti kako bi se osigurala pouzdanost mjerenja. Da bi se prevladali izazovi interpretacije složenih spektara dobivenih Ramanovom i
IR spektroskopijom i omogućio dublji uvid u podatke moraju se primijeniti različite metode predobrade podataka. Ovaj završni rad daje teorijski pregled te analizu primjene metoda predobrade podataka u Ramanovoj i IR spektroskopiji poput korekcije bazne linije, normalizacije podataka, smanjenja šuma u podacima, detekcije odstupanja i ekstrakcije bitnih karakteristika iz spektra. Uz pregled metoda i primjere iz literature u ovom završnom radu je na primjeru laboratorijskih podataka iz procesa kristalizacije djelatne tvari istražen utjecaj odabira različitih parametara i redoslijeda predobrade podataka na ukupnu kvalitetu i pouzdanost obrađenih spektralnih podataka.

Abstract (english)

Vibrational spectroscopy methods - near-infrared (NIR) spectroscopy and Raman spectroscopy - have become valuable analytical tools in various fields in both science and industry. This is due to their ability to provide unique information about molecular structure, the possibility of non-contact measurement, the possibility of real-time analysis, the ability of non-invasive analysis of complex systems, the minimal interference with water, and the complementarity of application with other techniques. However, Raman spectra contain additional negative influences beyond the Raman spectrum, such as fluorescent background, noise, and cosmic rays, which must be removed to ensure measurement reliability. To overcome the challenges of interpreting complex spectra obtained by Raman and IR spectroscopy and to provide deeper insight into the data, various methods of data preprocessing must be applied. This final thesis provides a theoretical overview and analysis of the application of data preprocessing methods in Raman and IR spectroscopy, such as baseline correction, data normalization, noise reduction, outlier detection and extraction of essential characteristics from the spectrum. In this thesis, in addition to a method overview and examples from the literature, the influence of the selection of different parameter and data preprocessing sequences on the overall quality and reliability of the processed spectral data is investigated using laboratory data from the crystallization process of the active ingredients.

• Keywords: vibracijska spektroskopija; Ramanova spektroskopija; IR spektroskopija; šumovi u spektru; metode predobrade spektralnih podataka; digitalni filtri; obrada signala
• Keywords (english): vibrational spectroscopy; Raman spectroscopy; IR spectroscopy; noise in the spectrum; spectral data preprocessing methods; digital filters; signal processing
• Language: croatian
• URN:NBN: urn:nbn:hr:149:211278
• Study programme: Title: Environmental Engineering - Undergraduate study; Study programme type: university; Study level: undergraduate; Academic / professional title: sveučilišni/a prvostupnik/ prvostupnica (baccalaureus/baccalaurea) inženjer/inženjerka ekoinženjerstva (sveučilišni/a prvostupnik/ prvostupnica (baccalaureus/baccalaurea) inženjer/inženjerka ekoinženjerstva)
• Type of resource: Text
• File origin: Born digital
• Access conditions: Open access
• Created on: 2023-09-26 13:23:45