Launch Janocchio. To launch as an application, double click on the "Janocchio.jar" file in the installed location. To start the applet, it is necessary simply to browse to the website where it is installed and accept the identity of the applet signer when requested.
Read in an XYZ, mol or SD file (File -> Open or File -> Recent Files 1) containing the molecule.
Add labels to the atoms. This is not an essential step, but it is generally very helpful to use the same labels as in the original spectral assignment. Note that updating a label will automatically update all tables with the new label.
Calculate coupling constants for pairs of atoms
Type your experimental data for NOEs or coupling constants into the Exp columns.3 In the NOE table both experimental distances and experimental NOE values can be stored, by toggling the dropdown 'Exp NOE, Exp Dist' menu. It is anticipated you will use one or the other, depending on how you have acquired experimental data. For example for a NOESY. It may be easier to simply enter NOE integrals, whereas if you have a 1D NOE build up curve, it would be better to enter the derived distance. Once experimental data is entered, the cells containing the calculated values become colour-coded by the difference between the calculated and experimental values. The thresholds for this conditional formatting are controlled from the cell colours tab. (see entry on Cell Colouring)
If you want to refer back to the work later, save a janocchio NMR information file. All the data stored in Janocchio can be saved and reloaded at any time via the File -> Save NMR Data and Load Nmr Data menu options. The data files have extension .jsn (JSON format). When run as an applet, Janocchio automatically saves a .last.jsn file in the user's home directory when the applet is closed (for example by closing the browser or refreshing the page). On reloading, the Janocchio applet automatically detects the .jsn file and asks the user if they wish to load the data from the .last.jsn file.