Difference between revisions of "Examples"
From NMReDATA
(→Examples of NMR records and of NMReDATA files) |
|||
| (16 intermediate revisions by 2 users not shown) | |||
| Line 1: | Line 1: | ||
| − | = | + | <span style="color:#FF0000"> |
| + | This is under development... Please contact Damien Jeannerat if you want to know if the data below are relevant to you. | ||
| + | </span> | ||
| + | |||
| + | |||
| + | These examples of NMR records and of NMReDATA files may not be totally correct in their format. Please report any problem... | ||
| − | '''benzopyrene record''': [https://doi.org/10.5281/zenodo.825777 link to zenodo upload] / [https://www.zenodo.org/record/1032533/files/compound1.zip | + | '''benzopyrene record''': [https://doi.org/10.5281/zenodo.825777 link to zenodo upload] / [https://www.zenodo.org/record/1032533/files/compound1.zip direct download of record] |
+ prototype exemple of record located in a database : ZENODO (free - max 50 GB per user - REST API - DOI provider - versioning) | + prototype exemple of record located in a database : ZENODO (free - max 50 GB per user - REST API - DOI provider - versioning) | ||
| Line 11: | Line 16: | ||
~ Implicit H | ~ Implicit H | ||
| − | + | '''Set of ethanol NMReDATA files''': ([https://www.github.com/djeanner/NMReDATA/tree/master/examples_of_NMRrecords_and_nmredata_sdf_files/ethanol_from_DFT_GIAO_dft link to GitHub folder]) | |
| − | '''Set of ethanol NMReDATA files''' ([ | ||
| − | |||
| − | |||
- no NMR spectra | - no NMR spectra | ||
| Line 20: | Line 22: | ||
~ simple | ~ simple | ||
| + | '''Androsten NMReDATA files''' ([https://www.github.com/djeanner/NMReDATA/tree/master/examples_of_NMRrecords_and_nmredata_sdf_files/androsten_from_DFT_GIAO_calculation link to GitHub folder]) | ||
| − | + | - no NMR spectra | |
| − | + | + coupling network tag (NMREDATA_J) | |
| − | + | + very detailed description of spectra with assigned couplings (optional) | |
| − | - no NMR spectra | + | ~ explicit H |
| − | + coupling network | + | ~ complex |
| − | + very detailed description with assigned couplings | ||
| − | ~ explicit H | ||
| − | ~ complex | ||
Latest revision as of 16:52, 28 January 2019
This is under development... Please contact Damien Jeannerat if you want to know if the data below are relevant to you.
These examples of NMR records and of NMReDATA files may not be totally correct in their format. Please report any problem...
benzopyrene record: link to zenodo upload / direct download of record
+ prototype exemple of record located in a database : ZENODO (free - max 50 GB per user - REST API - DOI provider - versioning) + Bruker NMR spectra are in the Record + correct pointer to the spectra in the NMReDATA file + correct link to the database record (doi and html) in the NMReDATA file - assignment may not be complete (the NMReDATA file was type manually) ~ Implicit H
Set of ethanol NMReDATA files: (link to GitHub folder)
- no NMR spectra + implicit and explicit H ~ simple
Androsten NMReDATA files (link to GitHub folder)
- no NMR spectra + coupling network tag (NMREDATA_J) + very detailed description of spectra with assigned couplings (optional) ~ explicit H ~ complex
