Advances and perspectives in computer-assisted structure elucidation: a review – Dr. Dagny Aurich is author of a review article published in Digital Discovery
As the final outcome of her postdoctoral research, Dr. Dagny Aurich, Regulatory Affairs Advisor at Chemservice S.à r.l. in Luxembourg, has published a review article in the Digital Discovery journal.
The paper provides a comprehensive overview of computer-assisted structure elucidation (CASE), covering its historical development, methodological foundations and the integration of spectroscopic data (NMR, MS and IR). It also discusses the growing role of machine learning and deep learning approaches. Alongside highlighting applications in areas such as drug discovery, natural products chemistry, environmental sciences and metabolomics, the review also discusses current challenges and outlines future directions to support the innovation and informed selection of CASE tools.
The open access article is available via the following link: