Issue 970: Feature request: Right click on molecule in the molecule tree to “Add to iRT Database”

Assigned To:Brendan MacLean
Opened:2023-09-13 10:33 by Brian Pratt
Changed:2023-09-13 10:33 by Brian Pratt
2023-09-13 10:33 Brian Pratt
Title»Feature request: Right click on molecule in the molecule tree to “Add to iRT Database”
Assigned To»Brendan MacLean

sstewart (DailyRequests) created a new request    2023-08-30 12:43
Would like the ability to save item from Targets list to iRT database. This would allow user to work in a cycle of exploration / update targets library.

Maybe right click?

Will Thompson (Collaborators, Small Molecule Special Interest, Small Molecule Advisory, 2022 Skyline Online Instructors, 2022 UW Course Instructors) responded    2023-09-01 15:05
Adding some more details to this request.

The overall goal of this request is to ease the workflow for adding a compound to a skyline document and then add the compound to an iRT library. One use case here is where we want to use a an authentic standard to validate a compound and add it to the iMT (sic? - BSP) library; experimentally we might collect a data file which contains the iRT standards as well as the compound of interest, and we want to add the new compound to the active iRT library.

Currently, the workflow to add the new compound is as follows:

1 Open Skyline doc and add new the compound to the document.
2 File - import and import the data file containing the authentic standard (or a sample which you know contains the molecule).
3 Open settings - molecule settings - edit RT predictor
4 Use RT prediction window to add any new molecules from the document to the predictor.

The requested new feature is essentially a shortcut, where the workflow would be

1 Same
2 Same
3 Right click on molecule in the molecule tree and select “Add to iRT Database”
This workflow would make some assumptions. It would assume you wanted to add the molecule to the iRT database that is currently active/in use.