Database independent automated structure elucidation of organic molecules based on IR, $^1$H NMR, $^{13}$C NMR, and MS data
| Autor: | Janez Košmrlj, Matija Marolt, Andraž Juvan, Matevž Pesek, Martin Gazvoda, Jure Jakoš |
|---|---|
| Jazyk: | angličtina |
| Rok vydání: | 2023 |
| Předmět: |
organic molecules
infrardeča spektroskopija Magnetic Resonance Spectroscopy Databases Factual Computer science Interface (Java) General Chemical Engineering Proton Magnetic Resonance Spectroscopy molekulska struktura molecular structure Library and Information Sciences infrared light computer.software_genre organske molekule 01 natural sciences algoritem Article 0103 physical sciences Molecule udc:547:544.1:004.65 infrared spectroscopy nuclear magnetic resonance spectroscopy algorithm 010304 chemical physics Database Molecular Structure carbon General Chemistry Nuclear magnetic resonance spectroscopy Carbon-13 NMR NMR 0104 chemical sciences Computer Science Applications jedrska magnetna resonanca NMR spectra database 010404 medicinal & biomolecular chemistry Proton NMR Graph (abstract data type) User interface computer Algorithms |
| Zdroj: | Journal of chemical information and modeling, vol. 61, no. 2, pp. 756-763, 2021. Journal of Chemical Information and Modeling |
| ISSN: | 1549-9596 |
| Popis: | 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). |
| Databáze: | OpenAIRE |
| Externí odkaz: |
|