Computational methods for NMR and MS for structure elucidation I: Software for basic NMR

Structure elucidation is an important and sometimes time-consuming step for natural products research. This step has evolved in the past few years to a faster and more automated process due to the development of several computational programs and analytical techniques. In this paper, the topics of NMR prediction and CASE programs are addressed. Furthermore, the elucidation of natural peptides is discussed. © 2020 Walter de Gruyter GmbH, Berlin/Boston. All rights reserved.