Issue 756: add support for Thermo mzVault small molecule spectral libraries

issues
Status:closed
Assigned To:Guest
Type:Todo
Area:Skyline
Priority:3
Milestone: 
Opened:2020-10-20 by Brian Pratt
Changed:2020-11-05 by Brian Pratt
Resolved:2020-11-05 by Brian Pratt
Resolution:Fixed
Closed:2020-11-05 by Brian Pratt
2020-10-20 Brian Pratt
Title»add BiblioSpec support for Thermo mzVault small molecule spectral libraries
Assigned To»Brian Pratt
Type»Todo
Area»Skyline
Priority»3
per an email conversation10/20/2020 with Michael Bereman and Allison Stewart at North Carolina State University, and Ralf Tautenhahn at Thermo.

Format is implemented as an SQLIte file. Pretty straightforward other than peaks being implemented as blobs, waiting on Thermo to advise (but they appear to just be arrays of floats and ints).

Molecular structure is encoded as a standard MOL format string.

An example is attached to this record. I have a copy of the mzVault viewer to verify our work when it gets done.
 
 ZDF.zip

2020-10-22 Brian Pratt
Titleadd BiblioSpec support for Thermo mzVault small molecule spectral libraries»add support for Thermo mzVault small molecule spectral libraries
I find that Thermo's freely available mzVault viewer has an MSP export option, so it's probably easier to just make sure Skyline can read that MSP variant rather than adding another BiblioSpec input.

2020-11-05 Brian Pratt
resolve as Fixed
Statusopen»resolved
mzVault's MSP export format is handled by Skyline as of commit 4b096b13091350207ecec6cddb6f4e5f413c12ee on Nov 3 2020.

2020-11-05 Brian Pratt
close
Statusresolved»closed
Assigned ToBrian Pratt»Guest