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

[Matthew C. <mat...@gm...>]

You propose a <run> cvParam, but there is only one run per mzML. So you are agreeing with me that 
each 2nd dimension fraction would be a separate mzML? Constructing the 2d x vs. y would require 
reading from multiple mzMLs then.

-Matt


On 3/15/2011 2:59 PM, Neumann, Steffen wrote:
> Hi,
>
> Yes, GCxGC is (almost ?) always online. Here is an image:
> http://www.purdue.edu/discoverypark/bioscience/facilities/mpf/capabilities.php
>
> if I get it orrectly, the Y axis is the "fast" column (think seconds),
> the X axis the "slow" column (order of minutes). Each Pixel would be a TIC,
> with a full spectrum "behind" it. (Or did I mix the axes up ?)
>
> There is also some course material, including GCxGC/TOF-MS at p27
> http://depts.washington.edu/chemcrs/bulkdisk/chem429A_spr07/notes_Comprehensive2D.pdf
>
> So as Nils confirmed, mzML is technically capable of carrying GCxGC data
> as a (large) number of spectra.
>
> However, I'd like to have (at least a rudimentary) encoding for the GCxGC settings,
> so that images such as the one above can be created. This would also be
> required for 2D peak picking (or alignment). No need to encode all sorts
> of GC column information, that might go into sepML or whatever.
>
> Following Nils, I'd suggest something like
>
> [Term]
> id: MS:1000XXX
> name: second column modulation time
> def: "The time of ..." [PSI:MS]
> xref: value-type:xsd\:float "The allowed value-type for this CV term."
> is_a: MS:1000857 ! run attribute
> relationship: has_units UO:0000010 ! second
> relationship: has_units UO:0000031 ! minute
>
> as a<cvParam>  for the<run>. Any software ignoring this 2D nature
> would simply see a (very) strange pattern of spectra.
>
> Thoughts ? Does anyone have contact with sbd. at Leco ?
> Which are the other major players with GCxGC ?
>
> Yours,
> Steffen