Applications of Parametrized NMR Spin Systems of Small Molecules.
Hesam DashtiJonathan R WedellWilliam M WestlerMarco TonelliDavid AcetiGaya K AmarasingheJohn L MarkleyHamid R EghbalniaPublished in: Analytical chemistry (2018)
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 http://gissmo.nmrfam.wisc.edu/ .
Keyphrases
- high resolution
- magnetic resonance
- solid state
- density functional theory
- molecular dynamics
- healthcare
- room temperature
- single molecule
- primary care
- mass spectrometry
- mental health
- ms ms
- optical coherence tomography
- emergency department
- transition metal
- computed tomography
- drug induced
- tandem mass spectrometry
- case control
- bioinformatics analysis