On Wed, 11 Mar 2009, Christoph Brockmann wrote:
> The aria file has peak numbers in it, but these do not relate to the
> peak number in the analysis peak list. Is this intended? Is there any
> way to trace this information, so that the connection:
>
> spectrum -> peak -> aria peaklist -> aria run -> aria assignments -> peak (
> -> spectrum )
>
> works?
Hopefully what I'm about to say is out of date.....
The number should be the constraint ID I think, so if you look at your
constraint list in analysis then you can use this to get back to the
peaks.
If you have several constraint lists that you export separately, then it
may be possible to have more than one aria restraint with the same
constraint number, which makes life complicated so if you can, e.g. fully
assigned and shift matched constraints from the same spectrum, you should
merge the constraint lists before exporting the ARIA format restraints.
Beware that if you're using ARIA < 2.1, it can be difficult to get it to
treat ARIA format .tbl files as you might intend (i.e. as ambiguous
restraints to be iteratively disambiguated and recalibrated).
If you use analysis 1.x with the current aria 2.x then you can get aria to
read the constraint list from and write constraint lists back into the
project which keeps the relationship with the peaks more faithfully (one
potential gotcha (perhaps just a local problem) that I haven't had time to
check out fully is that the violation lists don't seem to be hooked up
quite right, but you can get around that using analysis's own violation
analysis).
Dr. Brian O. Smith ---------------------- B Smith at bio gla ac uk
Division of Molecular & Cellular Biology,
Faculty of Biomedical & Life Sciences,
Joseph Black Building, University of Glasgow, Glasgow G12 8QQ, UK.
Tel: 0141 330 5167/6459/3089 Fax: 0141 330 4600
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