Browsing by Author "Moreira Borges, Ricardo"

Now showing 1 - 2 of 2
  • No Thumbnail Available
    ItemOpen Access
    Applying NMR compound identification using NMRfilter to match predicted to experimental data
    (Springer, 2020-11-21) Kuhn, Stefan; Colreavy-Donnelly, Simon; de Andrade Silva Quaresma, Lucas Eliseu; de Andrade Silva Quaresma, Ezequiel; Moreira Borges, Ricardo
    Introduction Metabolomics is the approach of choice to guide the understanding of biological systems and its molecular intricacies, but compound identification is yet a bottleneck to be overcome. Objective To assay the use of NMRfilter for confidence compound identification based on chemical shift predictions for different datasets. Results We found comparable results using the lead tool COLMAR and NMRfilter. Then, we successfully assayed the use of HMBC to add confidence to the identified compounds. Conclusions NMRfilter is currently under development to become a stand-alone interactive software for high-confidence NMR compound identification and this communication gathers part of its application capabilities.
  • Thumbnail Image
    ItemOpen Access
    A Pilot Study For Fragment Identification Using 2D NMR and Deep Learning
    (Wiley, 2021-09-04) Kuhn, Stefan; Tümer, Eda; Conreavy-Donelly, Simon; Moreira Borges, Ricardo
    This paper presents a proof of concept of a method to identify substructures in 2D NMR spectra of mixtures using a bespoke image-based Convolutional Neural Network application. This is done using HSQC and HMBC spectra separately and in combination. The application can reliably detect substructures in pure compounds, using a simple network. Results indicate that it can work for mixtures when trained on pure compounds only. HMBC data and the combination of HMBC and HSQC show better results than HSQC alone in this pilot study.