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Extend JCAMP-DX which also captures other measurement techniques. #734

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@sneumann sneumann commented Jul 8, 2021

Hi, with @cb2993 we are currently going through data formats in chemistry.
JCAMP-DX can also be thought of as a container format, which has a header section and numerical data. JCAMP-DX can capture both MS, NMR and in analytical chemistry several other measurement types.
After reading https://edamontologydocs.readthedocs.io/en/latest/editors_guide.html#id12 I am unsure whether to

  1. extend JCAMP-DX to NMR (that is what this PR does), or to
  2. add a new generic JCAMP-DX, and have the format_3859 be a child, and create a new child specifically for the JCAMP-DX NMR flavour.

Some JCAMP-DX readers/viewers can cope with multiple JCAMP types, that would favour option 1).
I have a converter tool in CWL that outputs specifically a JCAMP-DX NMR file, which could be labelled with a new 2) JCAMP-DX NMR format.
Searching bio.tools has https://bio.tools/t?page=1&q=JCAMP one tool specifically for MS Data, and one for both MS and NMR. Interestingly, none of them specify JCAMP as input format :-(
Suggestions welcome.
Yours, Steffen

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@veitveit
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Given the rather low number of tools in bio.tools with this format(s), I also would opt for keeping a more general format as implemented in this PR

@matuskalas matuskalas added this to the 1.26 milestone Dec 17, 2021
@matuskalas matuskalas self-assigned this Dec 17, 2021
@matuskalas matuskalas added broad conceptual issue Discussion around broad-ranging issues, not immediately fully actionable concept/term addition Request for a new concept(s), or change(s) to existing concept(s) discussion Involving or requiring a thorough discussion and inputs from users and contributors labels Jan 1, 2022
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