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
2018 Analytical Chemistry  
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
more » ... ification and quantification. The library of parametrized compounds has been expanded to cover simulations of 1 H 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 SUMMARY The current release of the GISSMO library contains optimized spin system matrices corresponding to more than 1100 compounds. These include common metabolites and molecular fragments routinely utilized in ligand screening investigations. Recently implemented Web services provide tools for identifying compounds from 1 H NMR spectra collected at a wide variety of magnetic field strengths and for verifying analyses of compounds and their concentrations in 1 H NMR spectra of mixtures. Abstract * Corresponding Authors
doi:10.1021/acs.analchem.8b02660 pmid:30125102 pmcid:PMC6201686 fatcat:2jg626y73nfmrnxr7r77ac4r6u