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NMReDATA J_reader: an HTML interface for displaying the contents of NMReDATA files, molecular structure, NMR data and spectra

Angel Herráez (Univ. de Alcalá, Spain)

An application is being developed for reading an parsing NMReDATA files, able to operate either offline or online, in Windows, MacOS, Linux or tablets. All the contents in the file are exposed in a structured view, and their information is presented according to their format. The interactive display of molecular structure, as well as much of the data parsing, is done using the JavaScript variant of Jmol. Spectra in the JCAMP format may also be displayed interactively using JSpecView (also the JavaScript variant). Chemical shifts, assignments and couplings are annotated over the molecular structure. The NMReDATA tags may be edited and saved back to a modified packed file. There is also a tool for adding implicit hydrogens and generating a 3D structure that may then be included as an addition to the original 2D structure.

Slides handout (pdf)