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I'm trying to publish my cache for https://github.com/nstarman/Temperature-Diffusion-Spectral-Distortion-Paper. When I run `showyourwork cache publish` I get the error
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Traceback (most recent c…
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eppic-web has many useful additional features like sequence homologs, entropy potato, etc. There are available only for x-ray entries. Why not we provide these information for NMR entries as well. Rig…
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When uploading this file:
[ethylvinylether.jdx.zip](https://github.com/user-attachments/files/16404135/ethylvinylether.jdx.zip)
We get the following message:
![image](https://github.com/user-…
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- [ ] input variable for annotation
- [ ] possibility to add / remove integration
- [x] jsNMR still using a very old version of jcampconverter ???
- [ ] output variable for integration, annotations a…
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E.g. NMR hdf5 data is corrupted, catch Hdf5 files. Possibly lazily open hdf5 files as writeable only when needed?
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NMR Tube
-MATCH NMR Tube
---- Diameter (mm) 4.0 mm 2.5 mm 3.0 mm 5.0 mm 1.0 mm 1.7 mm 2.0 mm 4.25 mm
-STANDARD 3.0 mm 5.0 mm 1.0 mm 1.7 mm
-Shaped Tubes
-Shigemi
HR MAS has size 3.2 mm 4.0 mm 7.0 …
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see:
http://www.ebi.ac.uk/ols/ontologies/chmo/terms?iri=http%3A%2F%2Fpurl.obolibrary.org%2Fobo%2FCHMO_0000591
Do make sure to expand the full set of subclasses to grasp the extent of the coverage.…
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In Chemotion 1.8.0 the Spectra Editor works with 1H and 13C NMR now but seriously messes up the import of 195Pt NMR:
This is what the spectrum looks like when opened with Bruker TopSpin 4.1.1
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