Applications of Parametrized NMR Spin Systems of Small Molecules

Hesam Dashti, Jonathan R. Wedell, William M. Westler, Marco Tonelli, David Aceti, Gaya K. Amarasinghe, John L. Markley, Hamid R. Eghbalnia

Research output: Contribution to journalArticlepeer-review

20 Scopus citations


We have developed technology for producing accurate spectral fingerprints of small molecules through modeling of NMR spin system matrices to encapsulate their chemical shifts and scalar couplings. We describe here how libraries of these spin systems utilizing unique and reproducible atom numbering can be used to improve NMR-based ligand screening and metabolomics studies. We introduce new Web services that facilitate the analysis of NMR spectra of mixtures of small molecules to yield their identification and quantification. The library of parametrized compounds has been expanded to cover simulations of 1H NMR spectra at a variety of magnetic fields of more than 1100 compounds, included are many common metabolites and a library of drug-like molecular fragments used in ligand screening. The compound library and related Web services are freely available from

Original languageEnglish
Pages (from-to)10646-10649
Number of pages4
JournalAnalytical Chemistry
Issue number18
StatePublished - Sep 18 2018


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