Issue 1044: Add .sdf file support for spectral library creation

issues
Status:open
Assigned To: Brendan MacLean
Type: Todo
Area: Skyline
Priority: 3
Milestone: 4.3
Opened:2024-12-12 13:22 by Brian Pratt
Changed:2024-12-12 13:22 by Brian Pratt
Resolved:
Resolution:
Closed:
2024-12-12 13:22 Brian Pratt
Title»Add .sdf file support for spectral library creation
Assigned To»Brendan MacLean
Notify»mwmann
Type»Todo
Area»Skyline
Priority»3
per https://skyline.ms/announcements/home/support/thread.view?rowId=65625

The user is trying to get spectral library information out of Sciex software, which is currently more or less impossible. Apparently Sciex plans to add a text-based export in .SDF format, which looks like yet another "standard" along the lines of .msp where more or less anything goes. An example file is provided in the support thread mentioned above.

Some useful notes on .SDF can be found here:
https://chemdata.nist.gov/dokuwiki/doku.php?id=chemdata:libraryconversion