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| Description | Sirius | Library Search |
|---|---|---|
| MSV000083825 | [Sirius](https://gnps.ucsd.edu/ProteoSAFe/status.jsp?task=6b136820eab24f5fa28e784bee8fed39) | [Library Search](https:/…
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Do we want to allow the use of smiles string in the field chemical_formula_descriptive ?
The SMILES notation for molecular formulas uses '#' and '$' to indicate triple and quadruple bonds,
the chara…
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In the "formula_identifications.tsv" table, molecular formulas are predicted for a total of 5049 compounds. However, only 3319 of these compounds have corresponding structures listed in the "compound_…
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In this issue we will track tests of different SOI-detection-related functions (RHermes -> XCMS format) and also ROI/ChromPeak-annotation functions (XCMS -> RHermes).
The general objectives of thes…
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* The chapters could be more generalized by removing the protocols and putting them in their own *chapter per protocol* or putting them in the *Appendix*.
* The chapters need to be renamed to inclu…
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#### Database setup
- [x] Function to loop through files in directory and parse
- [x] Determine molecular formula of parsed file
- [x] Determine InChI corresponding to parsed file
- [x] Generate S…
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The new release of SIRIUS includes now decoy library generator function.
It would be nice to update the decoys library available in the workflow.
I can get more information on how to run that funct…
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Why is it that we cannot just search molecular formula without putting something in the Compound Name line?
Why is it that the spectrum in the format of m/z vs absolute intensity cannot be searched…
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Points to discuss:
- [x] From #1: Should instrumentation be a top-level key instead of being nested in `electrochemical system`
Original top level message: The yaml files for the test cases, e.g.,…