Sistem za avtomatsko elucidacijo organskih spojin

diplomsko delo

Andraž Juvan (Author), Matevž Pesek (Mentor), Martin Gazvoda (Co-mentor)

Abstract

V sodobni organski kemiji znanstveniki razpoznavajo organske spojine iz različnih naborov spektrov, kjer vsak posamezni spekter vsebuje podatke o teh spojinah, kot so vsebovani element, struktura, itd. Kemiki so veliko spojin že posneli in razpoznali, računalničarji pa izdelali programe, ki s pomočjo iskanja po podatkovnih bazah najdejo preiskovano spojino. Kljub temu kemiki vedno znova odkrivajo oz. srečujejo nove, do sedaj še neznane spojine, ki jih je potrebno ročno prepoznati oz. razvozlati, za kar lahko potrebujejo dlje časa, lahko tudi več ur ali v primeru zelo kompleksnih molekul, več dni. V okviru diplomske naloge je bil razvit algoritem, ki organske spojine analitično razpoznava, brez vnaprej znane podatkovne baze. Z uporabo IR, NMR in MS spektrov je bilo mogoče dobiti zadovoljive rezultate pri reševanju organskih molekul. Algoritem, ki je nastal v okviru diplomskega dela, je javno dostopen v obliki spletnega aplikacijskega vmesnika (ang. application programming interface - API), za katerega je bil izdelan tudi uporabniški vmesnik za enostavnejšo uporabo.

Keywords

kemoinformatika;kemija;teorija grafov;razpoznavanje;spekter;spojina;univerzitetni študij;diplomske naloge;

Data

Language:	Slovenian
Year of publishing:	2020
Typology:	2.11 - Undergraduate Thesis
Organization:	UL FRI - Faculty of Computer and Information Science
Publisher:	[A. Juvan]
UDC:	004.5:54(043.2)
COBISS:	31993091
Views:	808
Downloads:	144
Average score:	0 (0 votes)
Metadata:

Other data

Secondary language:	English
Secondary title:	Automatic elucidation system for organic compounds
Secondary abstract:	In modern chemistry scientists elucidate organic compounds from different sets of spectrums in which every spectrum contains it's own information about the compound i.e.: known fragments, structure, etc. Since chemists have solved and documented a lot of these compounds computer scientists quickly created softwares which, with the help of an external databases, find the researched compound. Regardless chemists still discover new yet unrecorded compounds that they need to elucidate by hand which can take them multiple hours or, in case of highly complex molecules, even days. With this purpose an algorithm, described in this document, was developed which analitically solves organic compounds without the use of any external database. By using IR, NMR and MS spectrums the algorithm was able to get accurate results while elucidating organic compounds. The developed algorithm is available to the public in the form of a web application interface together with a user interface for simple usage.
Secondary keywords:	chemoinformatics;chemistry;graph theory;elucidate;spectrum;compound;computer and information science;diploma thesis;
Type (COBISS):	Bachelor thesis/paper
Study programme:	1000468
Embargo end date (OpenAIRE):	1970-01-01
Thesis comment:	Univ. v Ljubljani, Fak. za računalništvo in informatiko
Pages:	36 str.
ID:	12039007