1. Database independent automated structure elucidation of organic molecules based on IR, $^1$H NMR, $^{13}$C NMR, and MS data
- Author
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Janez Košmrlj, Matija Marolt, Andraž Juvan, Matevž Pesek, Martin Gazvoda, and Jure Jakoš
- Subjects
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 - Abstract
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).
- Published
- 2023