Structure validation in computer-supported structure elucidation: 13C NMR shift predictions for steroids

Simple Method for Identification of Skeletons of Aporphine Alkaloids from 13C NMR Data Using Artificial Neural Networks

“…As ANNs are becoming each time a more common tool appliable in all areas of human knowledge, chemistry can therefore benefit a lot from this computational methodology from spectroscopic data from IR, NMR ( 1 H and 13 C), and MS, among others. Thus, by utilizing ANNs, one can get, for instance, results with very high levels of confidence in the classification of natural products' spectra, structural determination of organic compounds, and chemical shift predictions. , …”

“…Thus, by utilizing ANNs, one can get, for instance, results with very high levels of confidence in the classification of natural products' spectra, 24 structural determination of organic compounds, 25 and chemical shift predictions. 26,27 This article shows how to use the artificial neural networks as a theoretical tool in structural determination of alkaloids from 13 C NMR chemical shift data, aiming to skeleton prediction types of those compounds.…”

Quantitative structure spectroscopy relationships of carbon-13 nuclear magnetic resonance chemical shifts of steroids

“…Over the last four decades, much effort has been focused on the development of 13 C NMR simulation, specifically for the following aspects: first, the development of computer science and computational chemistry have made 13 C NMR simulation to be an active field [6][7][8][9][10][11]; secondly, ab initio and density functional calculations for chemical shifts of organic molecules have recently emerged as one of the most promising new approaches for structure elucidation [12][13][14][15][16][17][18][19][20]; moreover, many computer systems have been developed for the prediction of NMR chemical shifts and for the elucidation of molecular structures. The combination of NMR chemical shift prediction systems and structural elucidation systems is becoming a powerful tool for automatic structural determination and identification [21,22]; in addition, both graph theory and topological theory are very powerful tools in NMR spectroscopic studies [23,24].…”