Difference between revisions of "Appendix G: SpinXML infrastructure"
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==Overview== | ==Overview== | ||
| − | SpinXML is simple and general XML format for spin system description that is the result of broad consultations within NMR and EPR communities. The format does not attempt to introduce or change any of the current interaction specification conventions, but instead incorporates them as special cases and options into a common framework. SpinXML format is human-readable, extensible and easy to edit, both manually and automatically. | + | SpinXML is simple and general XML format for spin system description that is the result of broad consultations within NMR and EPR communities. The format does not attempt to introduce or change any of the current interaction specification conventions, but instead incorporates them as special cases and options into a common framework. SpinXML format is human-readable, extensible and easy to edit, both manually and automatically. The format is described in http://dx.doi.org/10.1016/j.jmr.2014.01.004 |
==SpinXML class schematic== | ==SpinXML class schematic== | ||
Revision as of 15:18, 13 September 2016
Overview
SpinXML is simple and general XML format for spin system description that is the result of broad consultations within NMR and EPR communities. The format does not attempt to introduce or change any of the current interaction specification conventions, but instead incorporates them as special cases and options into a common framework. SpinXML format is human-readable, extensible and easy to edit, both manually and automatically. The format is described in http://dx.doi.org/10.1016/j.jmr.2014.01.004
SpinXML class schematic
XML schema file
The schema file can be downloaded from http://spindynamics.org/SpinXML.php
Units
Coordinates are in Angstrom, angles in radians. Interactions must be specified in:
- ppm for chemical shielding and chemical shift
- Bohr magneton units for g-tensors
- Hz, kHz, MHz or GHz for all other interactions
