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Since the matchms filtering tool got quite cluttered it would be nice to move the require filters to a dedicated tool.
This tool should have one multiselect as main input where the individual metadata fields are chosen and where spectra which don't have this metadata information are removed.
The options that should be supported are
SMILES
InChI
InChIKey
Formula
Retention time
Retention index
Precursor mz
Valid Annotation
Compound Name
A second input could be a boolean that can output optionally the spectra that have been removed. Another option would be to output a logfile using a identifier (compound_name preferably) or an index if this is not present and to explain because of which missing metadata entry this was removed.
If some of the filters are not available in matchms, they should be added.
The Valid Annotation option should get a help text explaining the functionality as it is implemented in matchms.
The text was updated successfully, but these errors were encountered:
hechth
changed the title
Update matchms filtering module
Implement explicit matchms remove spectra tool
Mar 21, 2024
Since the matchms filtering tool got quite cluttered it would be nice to move the
require
filters to a dedicated tool.This tool should have one multiselect as main input where the individual metadata fields are chosen and where spectra which don't have this metadata information are removed.
The options that should be supported are
A second input could be a boolean that can output optionally the spectra that have been removed. Another option would be to output a logfile using a identifier (
compound_name
preferably) or an index if this is not present and to explain because of which missing metadata entry this was removed.If some of the filters are not available in matchms, they should be added.
The
Valid Annotation
option should get a help text explaining the functionality as it is implemented in matchms.The text was updated successfully, but these errors were encountered: