Re: [Psidev-ms-dev] mzML for GCxGC/MS ?

[Chris T. <chr...@eb...>]

Absolutely, some cases are simple, and clearly the retention 
times should stay with the m/z data (those retention times are 
measurements by the mass spec anyway of course), but where the 
first dimension is kept as a series of aliquots and then each 
run out in a later 1D LCMS (still effectively 2D), or where a 
series of gel plugs are being analysed, or where you simply want 
to say more about the column, I think the format would begin to 
feel the stretch no?

Also, more generally we have no effective way of transferring 
more than trivial amounts of information about samples as things 
stand. This could be solved with ISA-Tab itself, but previously 
there hasn't been much appetite for that in this group...

Anyway I suppose the rush of enthusiasm is all the answer I need.

C.


On 21/03/2011 16:17, Neumann, Steffen wrote:
> Hi Chris (Taylor ?)
>
> I think you overshoot a bit here, the raw data
> of 2D GCxGC (or LCxLC for that matter) will be stored
> by the MS instrument in a single file, therefore
> I think it is quite natural to keep it in one mzML file.
>
> The only difference to 1D GC-MS (or LC-MS) is that
> the retention time observed by the MS instrument
> stems can be mapped back to 2D retention "positions" (?)
> resulting from two individual (but coupled) GC separations.
>
> So it comes down to the question how to store the
> information about re-mapping the retention time(s),
> and that definitely has to be kept inside the mzML
> because it must not get lost.
>
> Yours,
> Steffen
>
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