Hi everyone,
I've added chromatogram support to ProteoWizard, including indexing.
I've updated the tiny.pwiz.mzML example linked from the mzML page.
In addition to the CV terms mentioned by Matt, I think we should add a
"dataProcessingRef" attribute to the <chromatogram> element in the spec,
so we can encode where we are getting the chromatogram from (e.g.
XCalibur directly vs. a post-processing calculation).
I haven't checked the schema, but it also needs to handle multiple
<index> elements -- one to index into <spectrumList> and one to index
into <chromatogramList>. Currently <indexOffset> points to the first
<index>, and we look for the multiple <index> elements. If this bothers
anyone, we might consider having either multiple <indexOffset> elements
with name attributes, or put the <index> elements in an <indexList>.
Darren
Matthew Chambers wrote:
> Hi all,
>
> With the new developments in the schema to support chromatograms and
> non-mass spectra, some corresponding changes to the CV should happen.
>
> The current "spectrum type" should be renamed to "mass spectrum type"
> and a new "spectrum type" term should be defined that allows for
> non-mass spectra:
>
>> [Term]
>> id: MS:1000559
>> name: spectrum type
>> def: "Spectrum type." [PSI:MS]
>> relationship: part_of MS:1000442 ! spectrum
>>
>
> All the children of the old "spectrum type" are really mass spectrum
> types, so they would be children of the renamed "mass spectrum type":
>
>> name: MS1 spectrum
>> name: MSn spectrum
>> name: CRM spectrum
>> name: SIM spectrum
>> name: SRM spectrum
>>
>
> We don't have a term for PDA spectrum, UV spectrum, or ADC spectrum; I
> suggest we add all these and make them children of the generic "spectrum
> type" because unless I'm missing something they don't require their own
> subtypes. Mass spectra definitely need their own subtype though (to ease
> semantic validation: any mass spectrum should have m/z and intensity
> arrays).
>
> Add a "chromatogram type" term.
> Redefine the "total ion chromatogram" term to be PART_OF "chromatogram
> type".
> Add a "chromatogram" term analogous to the "spectrum" term (i.e. PART_OF
> MS:0000000) and make "chromatogram type" PART_OF "chromatogram" just
> like "spectrum_type" is PART_OF "spectrum".
> Add a "selected ion chromatogram" term.
> The "m/z" term could suffice to indicate which ion was "selected". But
> for SRM SICs, an additional m/z is indicated to indicate the
> product/fragment m/z and having two terms that just say "m/z" is
> undesirable. Consequently, we might either add only a "product m/z" term
> or add both "precursor m/z" and "product m/z" terms.
>
> That's all I can think of for now. :)
>
> -Matt
>
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