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.

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.

mzVault's MSP export format is handled by Skyline as of commit 4b096b13091350207ecec6cddb6f4e5f413c12ee on Nov 3 2020.