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

[Neumann, S. <Ste...@ip...>]

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