AutoFlowResearch / SmartPeak

Fast and Accurate CE-, GC- and LC-MS(/MS) Data Processing
MIT License
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Fix/select dilution #446

Closed bertrandboudaud closed 2 years ago

bertrandboudaud commented 2 years ago

The way to select features depending on dilution preference has been reworked and is now integrated with the merge injections. 2 new parameters have been added: select_preferred_dilution (false by default, true to use it), and the select_preferred_dilutions_file.

The select_preferred_dilutions_file holds the list of components and the dilution that we want to prefer to select. image

It's now possible to export a Feature table and Pivot Table for Groups. (GUI only)

Note: exporting group pivot table or feature table is not supported for CLI.

Example of use

This is the sequence file given as an example:

image

The parameters are set as follow: image

Note: the 2 new parameters: select_preferred_dilution, if you want to apply the dilution rule, to set to true. And the select_preferred_dilutions_file that sets the file you want to apply (relative to the working directory or full path).

Note set all merge rules to MAX. in fact it is needed if you have more than one injection with the preferred dilution (like in this example), then it will select the max one.

This is the dilution file:

image

This is the Workflow : image

Note: the select dilution step does not exist anymore, the select dilution is now part of the merge_injections step. it will then create a feature group.

To produce the result: use the new buttons Group Feature DB or Group Pivot Table:

image

And this is the result (GroupPivotTable.csv):

image

As a reminder:

image

If we run with this dilution file:

image

This is the difference: (left with dilution_factor to 10, right with the dilution_factor to 1)

image

We can see the max of dilution 1 has been selected.