PROSPRE (PROton Shift PREdictor) can accurately (mean absolute error of <0.10 ppm) predict 1H chemical shifts in water (at neutral pH), chloroform, dimethylsulfoxide, and methanol from a user-submitted chemical structure. PROSPRE (pronounced “prosper”) has also been used to predict 1H chemical shifts for >600,000 molecules in many popular metabolomic, drug and natural product databases.

To operate the PROSPRE webserver, users must provide: 1) a SMILES string or SDF or Mol files, which can be directly pasted into the MarvinJS applet (or users can draw the structure into the MarvinJS applet), 2) the type of solvent and 3) the reference 4) job title (e.g. compound name). For the type of solvent, users can choose from D2O, CDCl3, CD3OD, or DMSO from the dropdown. For the type of reference, users can choose from TMS, TSP or DSS. After pressing the “Predict” button, the submitted structure and predicted 1H chemical shifts are generated in a separate window. If a SMILES string will be converted by ChemAxon’s JChem plugin to atomic coordinates and displayed in a standard 2D format.

To assist users in running the PROSPRE, two example compounds (Example 1 and Example 2) are provided. Clicking on the corresponding “Load Example” buttons will autofill the required fields after which users can press the “Predict” button to obtain the NMR prediction.

The output page of PROSPRE will show a 3D model of submitted compound with numbered atoms using Jmol plugin, predicted 1H chemical shift values, job title, the selected solvent and the chemical shift reference.

Click the links below to download the datasets:

• Download Train Dataset
• Download Holdout Dataset 1
• Download Holdout Dataset 2

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