J_reader is a webtool for reading and editing NMReDATA files that can be accessed through the web or installed on a local computer. In both cases, the program is running on the users’s computer. No data (structure, etc.) are sent to any server via the net.

This page is under construction and will be improved…

Main features

• Display the structure(s)
• Display the data in the signal assignment tags (NMREDATA_ASSIGMENT)
• Display the data in the J-coupling assignment tags (NMREDATA_J)
• For each NMREDATA_1D tag, display the 1D spectrum if available in JCAMP format; additionally, the data found in the tag (chemical shifts, couplings) are displayed on top of the structure display.

This work was presented at the 1st NMReDATA symposium in Sept. 2019.

2D to 3D conversion

JSmol can display 3D structures (aspirin), but for now the NMReDATA .SDF files include “flat” structures.

J_reader allows to start from the 2D model, add the implicit hydrogens and generate an “optimized” 3D structure that may be added to the original NMReDATA file and later saved to disk. The assignments and couplings are remapped accordingly on the 3D model.

Installation

For local installation:

Download the J_reader package that contains a copy of the web application and ancillary files. Extract everything.

This download uses JSmol, a part of the full Jmol distribution, version 14.29.46.

It does not include any of the sample files used for demonstration by the web application.

The files should be arranged according to this schema:

• reader.htm (the interface)
• combined.js (utilities; contains code from jsTree, jQueryModal, AlertifyJS)
• combined.css (ditto)
• img/ icons used in the page
• JSmol.min.js (main file of the JSmol library)
• php/jsmol.php (a component from JSmol library)
• js/JSmolJSV.js (a component from JSmol library; other files in that folder are not needed)
• j2s/ (components forming the JSmol library; includes about 1300 files and subfolders)

The application works well from a web server; from local disk, it will work at least in some browsers. When running locally, due to security policy of the browsers, loading of data files is restricted to the folder where the htm file is (sometimes it works as well for subfolders and parent folders). Additionally, some browsers will require setting internal parameters (in about:config or equivalent feature), like security.fileuri.strict_origin_policy = false or privacy.file_unique_origin = false

Funding

This development was funded, in part, by the University of Geneva, Gr. D. Jeannerat, in spring 2019.

Acknowledgements

We thank Marion Pupier for multiple examples of NMR records used for this work.