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jorainer
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Nov 5, 2025
- Add a helper function to create the CV entries for the MTD element of an mzTab-M (issue Create low level functions for mzTab-M export #35).
- Add a helper function to create the CV entries for the MTD element of an mzTab-M (issue #35).
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This re-uses your code from MsIO @philouail . what I would like to have is something like:
Internally, the |
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Essentially, please check only the MTD.R (and related unit test) file - the rest is re-running And to explain, maybe check the Also, what is currently missing is the sample and ms run information. I will work now on a function to extract that from file names/sample annotations |
- Add `mtd_ms_run()` function to create the MS run part of the metadata section. - Add a general documantation entry for MTD definition and export.
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@philouail @gpatoine , quick update: I have now also added a As always, any feedback is welcome, in particular if you spot something that you don't agree. Better to discuss early on than first implementing all and then changing :) I also added a general MTD documentation to describe there all the individual functions. For now (and to keep development and testing simple) I split the functionality into separate small functions. We can then maybe at the end have one main function that calls all the individual ones. But also, for now, this code is more for the developer and not the user - so that we can e.g. implement export code easily for |
philouail
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ok very minor comments
This was so much work thanks a lot. the documentation is amazing.
I wonder if this is not a bit to much for one single file. but we can discuss repo organization another time with everyone.
| #' for details and more information, in particular on the format of the mzTab-M | ||
| #' and on mandatory or optional fields. | ||
| #' | ||
| #' Generally, MTD data can be categarized into the following parts: |
| small_molecule_quantification_unit = "[PRIDE, PRIDE:0000330, Arbitrary quantification unit, ]", | ||
| small_molecule_feature_quantification_unit = "[PRIDE, PRIDE:0000330, Arbitrary quantification unit, ]", | ||
| small_molecule_identification_reliability = "[MS, MS:1002896, compound identification confidence level, ]", | ||
| mztab_version = "2.0.0-M") { |
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mmm i know this is somewhat a bad idea, but should we control the version ? as writer maybe we should. especially if the specification change and therefore the code change, it would be a way to keep integrity ? I know it's weird but just wanted to discuss it