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Peak Filter: Classifier #199

Closed eselmeister closed 4 years ago

eselmeister commented 4 years ago

Add a wildcard filter to calculate/add peak classifier by using the name of the peak target(s), e.g.:

"methyl" -> Classifier: "Alkyl"

demo-peak-filter

See peak filter examples in:

alexstark4 commented 4 years ago

It is not entirely clear what is meant. Is the goal to add a filter for different functional groups, alkane/alkene/alkine, and aromatic fragments etc. of the detected substances? Should a predefined list be implemented? Shall the user enter specific strings to filter for user defined molecule parts?

Could you please explain that in more detail?

eselmeister commented 4 years ago

The filter should parse the "Targets" of the peaks to create one or more classifications. The rule to create a classification should be either a complete match or offer a wildcard possibility. Example for a complete and wildcard match expressions:

Search Term -> Classification "syringyl" -> "Hardwood" "guaiacyl" -> "Softwood" "methyl" -> "Alkyl" "ol" -> "Alcohol"

alexstark4 commented 4 years ago

As far as the chemical expression are concerned I am totally in. But on the other hand, I have no idea when it comes to wood classification, for instance.

Is there a complete list of the match expressions we need?

eselmeister commented 4 years ago

No, there is no list. The user should be enabled to type in the "match expression" -> "classification" in a dynamic way. There is no need to predefine certain expression yet.

Am 15.01.20 um 10:25 schrieb alexstark4:

As far as the chemical expression are concerned I am totally in. But on the other hand, I have no idea when it comes to wood classification, for instance.

Is there a complete list of the match expressions we need?

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alexstark4 commented 4 years ago

Alright then. Thx.

laeubi commented 4 years ago

@alexstark4 is there anything left to do here? @eselmeister