Difference between revisions of "Examples"
From NMReDATA
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| + | This is under development... Please contact Damien Jeannerat if you want to know if the data below are relevant to you. | ||
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| − | + | These examples of NMR records and of NMReDATA files may not be totally correct in their format. Please report any problem... | |
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| + | '''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) | ||
+ Bruker NMR spectra are in the Record | + Bruker NMR spectra are in the Record | ||
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+ correct pointer to the spectra in the NMReDATA file | + correct pointer to the spectra in the NMReDATA file | ||
| − | + | + correct link to the database record (doi and html) in the NMReDATA file | |
| − | + correct link to the database record (doi and html) in the NMReDATA | + | - assignment may not be complete (the NMReDATA file was type manually) |
| − | file | ||
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| − | - assignment may not be complete (the NMReDATA file was type | ||
| − | manually) | ||
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~ 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]) | |
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- no NMR spectra | - no NMR spectra | ||
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+ implicit and explicit H | + implicit and explicit H | ||
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~ 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) | |
| − | + | ~ explicit H | |
| − | + | ~ complex | |
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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
