NMReDATA initiative
generate, store and share the data extracted from a set of NMR spectra associated to a compound
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Here is a list of examples of NMReDATA files. Of course more files exist.
If you find any problems with these examples of of NMR records and of NMReDATA, please report them.
Model paper with NMReDATA in SI
Examples in github https://github.com/NMReDATAInitiative/Examples-of-NMR-records
Javatools test files in the github repository
benzopyrene record: link to zenodo upload / direct download of record
!(nmredata record image)[/images/900px-Nmr_record.png]
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prototype exemple of record located in a database : ZENODO (free - max 50 GB per user - REST API - DOI provider - versioning)
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Bruker NMR spectra are in the Record
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correct pointer to the spectra in the NMReDATA file
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correct link to the database record (doi and html) in the NMReDATA file
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assignment may not be complete (the NMReDATA file was type manually)
~ Implicit H
An v. 3.0 examples is found here.
Set of ethanol NMReDATA files: (link to GitHub folder)
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no NMR spectra
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implicit and explicit H
~ simple
Androsten NMReDATA files (link to GitHub folder)
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no NMR spectra
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coupling network tag (NMREDATA_J)
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very detailed description of spectra with assigned couplings (optional)
~ explicit H
~ complex
