An automated framework for NMR chemical shift calculations of small organic molecules.

ABSTRACT: When using nuclear magnetic resonance (NMR) to assist in chemical identification in complex samples, researchers commonly rely on databases for chemical shift spectra. However, authentic standards are typically depended upon to build libraries experimentally. Considering complex biological samples, such as blood and soil, the entirety of NMR spectra required for all possible compounds would be infeasible to ascertain due to limitations of available standards and experimental processing time. As an alternative, we introduce the in silico Chemical Library Engine (ISiCLE) NMR chemical shift module to accurately and automatically calculate NMR chemical shifts of small organic molecules through use of quantum chemical calculations. ISiCLE performs density functional theory (DFT)-based calculati

SUBMITTER: Yesiltepe Y 

PROVIDER: S-EPMC6755567 | biostudies-literature | 2018 Oct

REPOSITORIES: biostudies-literature