20.500.12556/RUL-144696 Database independent automated structure elucidation of organic molecules based on IR, $^1$H NMR, $^{13}$C NMR, and MS data Herein, we report a computational algorithm that follows a spectroscopist-driven elucidation process of the structure of an organic molecule based on IR, $^1$H and $^{13}$C NMR, and MS tabular data. The algorithm is independent from database searching and is based on a bottom-up approach, building the molecular structure from small structural fragments visible in spectra. It employs an analytical combinatorial approach with a graph search technique to determine the connectivity of structural fragments that is based on the analysis of the NMR spectra, to connect the identified structural fragments into a molecular structure. After the process is completed, the interface lists the compound candidates, which are visualized by the WolframAlpha computational knowledge engine within the interface. The candidates are ranked according to the predefined rules for analyzing the spectral data. The developed elucidator has a user-friendly web interface and is publicly available (http://schmarnica. si). algorithm organic molecules infrared spectroscopy molecular structure nuclear magnetic resonance spectroscopy carbon infrared light algoritem organske molekule infrardeča spektroskopija molekulska struktura jedrska magnetna resonanca NMR true false true Angleški jezik Slovenski jezik Članek v reviji 2023-03-08 13:30:52 2023-03-08 13:30:53 2023-03-09 03:29:14 0000-00-00 00:00:00 2021 0 0 Str. 756-763 iss. 2 Vol. 61 22 Feb. 2021 0000-00-00 Zaloznikova Objavljeno NiDoloceno 0000-00-00 0000-00-00 0000-00-00 547:544.1:004.65 1549-9596 10.1021/acs.jcim.0c01332 49245187 acs.jcim.0c01332.pdf acs.jcim.0c01332.pdf 1 24DDADC078445852E273A5432CD35BDE 52f6b97dc83a808412c4e48e4edfeb3d6ec7c5be2d906a6e7c3b8c11fb8d2737 aa58a59c-bdad-11ed-a314-00155dcfd717 https://repozitorij.uni-lj.si/Dokument.php?lang=slv&id=167164 https://pubs.acs.org/doi/10.1021/acs.jcim.0c01332 1 08b9d034-bdad-11ed-a314-00155dcfd717 https://repozitorij.uni-lj.si/Dokument.php?lang=slv&id=167162 Fakulteta za računalništvo in informatiko Fakulteta za kemijo in kemijsko tehnologijo 0 0 0