Ulrich Schatzschneider

Another issue that will likely cause problems for example with 13C-19F coupling is due to the fact that multiplets are overlapping. For example, there can be two 13C NMR signals...

Maybe part of the information was lost when the spectrum was exported from Chemotion?!? Please find attached below another 19F NMR showing the same large splitting of around 700 Hz...

@jobo322 Here is the above 19F NMR after the "round trip" upload to Chemotion (now version 1.9.3) -> open in internal NMRium (version included unclear to me) -> export from...

Instead of requests for single measurement types to be added, the selection should rather systematically be re-worked to include all relevant combinations and nuclei (there is a lot beyond 1H,...

A key problem with the Damaris import is due to the fact that it only uses chemical name and CAS number but contains no structural information in the form of...

Some of the issues I came across when testing my Python script: For some of the CAS numbers in the Damaris file, **CIRpy returns a list of multiple associated CAS...

Another problem that took quite a while to track down was due to **use of the semicolon ; in some of the IUPAC names** returned by CIRpy via `iupac_name =...

Furthermore, alhough a **SDF molfile** can be obtained via CIRpy using `molfile = mol.sdf` so far I did no manage to have Chemotion recognize it, as it terminates with whatever...

However, the _most serious issue_ I came across so far is from Chemotion itself, as it seems like it **cannot import to an inventory** When using `Import samples to collection`...

@adambasha0 The molfile is provided by `cirpy` in the Python script I shared with the following lines: ` if(isinstance(mol.sdf, str) == True):` ` molfile = mol.sdf` ` molfile = molfile.rstrip()`...