[Psidev-ms-dev] Can mzIdentML encode a spectral library?

[Steffen N. <sne...@ip...>]

On Tue, 2009-06-30 at 08:32 -0700, Eric Deutsch wrote:
> +Can mzIdentML encode a spectral library?

I am unsure whether this was discussed during the conference call, 
or is left as an open point to the list.

Anyway, I am inclined to say "no" about this,
for two reasons: 

1) I don't know enough about analys^H^H^H^H^mzIdentML,
   because my very brief looks made it look like proteomics-only.
   (Or are you actually referring to a proteomics-spectral library?!
    in that case I'll shut up and you can skip the rest of this mail.)

2) A spectral library will (at least in the future)
   contain sets of spectra (different eV, MS1-MS^n, ...) 
   and associated annotations, which might be as complicated 
   as a molecule and its fragmentation brake-down products.
   This requires a rich set of links between individual peaks 
   and their (molecular) annotation.

So for small molecules (read: metabolomics stuff) we have started
to create mzAnnotate under the umbrella of the Metabolomics Standards
Initiative (MSI). http://msi-workgroups.sourceforge.net/exchange-format/

We have drafted some use cases, shown on
http://sourceforge.net/apps/mediawiki/metware/index.php?title=MzAnnotate
and prepared a converter for both the spectral library www.massbank.jp 
and our own MassFrontier clone MetFrag, and will present these
on the MSI mailing list soon.

Yours,
Steffen