Advances and perspectives in computer-assisted structure elucidation: a review

Digital Discovery 2026 Open access

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Authors: Dagny Aurich, Emma L. Schymanski
DOI: 10.1039/d5dd00438a
Cited by: 3
References: 87

Abstract

Computer-Assisted Structure Elucidation (CASE) is a powerful yet underused approach in chemistry to determine molecular structures from experimental data without necessarily being restricted to the contents of chemical databases.

Fields of Study & Subjects

Molecular spectroscopy and chirality Computational Drug Discovery Methods Machine Learning in Materials Science

Publication details

Journal / source
Digital Discovery
Publisher
Royal Society of Chemistry (RSC)
Volume
5
Issue
3
Pages
1023–1036
Publication date
1 January 2026
Language
EN