standalone

The project contains a graphical viewer (which might be extended to become an editor). The main class is de.unikoeln.chemie.nmr.ui.gui.NMReDATAeditor. A jar file can be downloaded from the latest release.

If you have Java installed, it should be possible to double click the nmredata-editor.jar file to run the editor. Alternatively, it can be run from the command line using the command java -jar nmredata-editor.jar.

If you have the project checked out from github and use maven, the goal exec:java executes the program. This takes care of dependencies including JavaFX.

The user interface should be self-explanatory. Files can be opened, which will display the file (or show an error if there is a problem with reading the file, see below). The file can be saved in NMReData or jcamp-dx format. It can also be saved in LSD format. Such files can be processed by the LSD Software by Jean-Marc Nuzillard. This avoids the need to manually create LSD input files.

Reading a file in the viewer also checks the format of the file. If the file has syntactical problems (as defined by the NMReDATA specification at the NMReDATA wiki), this will be displayed. A limited set of semantic checks will also be done, e. g. if all labels used in the spectra are part of the assignment. There is no chemical check (see the nmrshiftdb2 quick check for this). Alternatively, a check can also be run from the command line. The command for doing this is:

java -cp nmredata-editor.jar de.unikoeln.chemie.nmr.ui.cl.CheckFormat example.nmredata.sdf

The class takes the file name as a parameter.

If you have checked out the source code in Eclipse, right-click on the the CheckFormat class and choose Run as->Java Application. This will say "Please provide a file" name in the console window. Then go to Run->Run Configurations... in the menu. Choose "CheckFormat" under "Java Applications", go to the "Arguments" tab and enter a file name with a path (e. g. /home/user/workspace/nmredata/src/test/testdata/example.sd). Click the "Run" button. You should now get the analysis of the file.