{"about":{"site":"https://codewithpapers.app","non_affiliation":"Code with Papers and Syntology are not affiliated with, endorsed by, or sponsored by Papers with Code, Meta, or the pwc-archive mirror.","licence":"CC BY-SA 4.0","licence_url":"https://creativecommons.org/licenses/by-sa/4.0/legalcode","attribution":"https://codewithpapers.app/attribution","modified":"archive material modified by Syntology; see the attribution page"},"url":"/paper/a-pilot-study-for-fragment-identification","title":"A Pilot Study For Fragment Identification Using 2D NMR and Deep Learning","arxiv_id":"2103.12169","date":"2021-03-18","proceeding":null,"authors":["Stefan Kuhn","Eda Tumer","Simon Colreavy-Donnelly","Ricardo Moreira Borges"],"abstract":"This paper presents a method to identify substructures in NMR spectra of mixtures, specifically 2D spectra, 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. 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.","url_abs":"https://arxiv.org/abs/2103.12169v1","url_pdf":"https://arxiv.org/pdf/2103.12169v1.pdf","source":{"archive":"pwc-archive (Hugging Face), CC BY-SA 4.0","snapshot":"2025-07-28","licence_url":"https://creativecommons.org/licenses/by-sa/4.0/legalcode","row_kind":"abstracts"},"code_links":[{"paper_slug":"a-pilot-study-for-fragment-identification","repo_url":"https://github.com/stefhk3/substructuresnmr","is_official":1,"mentioned_in_paper":1,"mentioned_in_github":0,"framework":"tf","reach":null}],"tasks":[],"methods":[],"datasets_introduced":[],"methods_introduced":[],"results":[],"syntology":{"syntology_url":null,"atlas_url":null,"mcp":null,"developers":"https://syntology.ai/developers"},"arxiv_metadata":null,"syntology_extracted_results":null}