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CCPNMR  October 2009

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Subject:

Re: Experiment details

From:

Patrick van der Wel <[log in to unmask]>

Reply-To:

CcpNmr software mailing list <[log in to unmask]>

Date:

Mon, 5 Oct 2009 11:00:31 -0400

Content-Type:

text/plain

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Parts/Attachments

text/plain (76 lines)

>>
>> I like the way you can specify the experiment details, such as  
>> spectrometer and probe that were used. Unfortunately, it seems you  
>> have to re-configure the list of these items (probes,  
>> spectrometers, etc) for each individual project. Can you set this  
>> up to be shared among different projects? Is there a way to export/ 
>> import the info?
>
> The information is indeed stored separately for each project, and we  
> have no particular I/O function. Maybe we could make one. In the  
> standard setup we have only three levels of sharing: project- 
> specific, global reference (like NmrExpPtototype or ChemComps) or  
> user-specific (for the AnalysisProfile only). The data model  
> supports having multiple files in different locations for different  
> kinds of information, but we removed that facility for analysis -  
> nobody ever used it and everybody was confused. There are things we  
> could do, but we would have to think. What would make more sense:
> - An import mechanism to duplicate a file in another location?
> - A single file, and should it then be user-specific, department- 
> specific (like global reference data), lab-specific (something in  
> between)?
> - Multiple files, so yo could ahve stabndard ones and your own ones  
> as well? The main problem is where to locate teh file, and how to  
> make sure new projects can find it without tedious user intervention.
I was wondering if it would make sense to have this associated with  
the user profile, but am not sure if that would really be the best  
solution. I could imagine that that could cause issues if you wanted  
to load a project file generated elsewhere, thus reflecting different  
spectrometers, probes etc. (i.e. I have some data from my previous  
work that was done elsewhere). The same concern would apply to any  
'global' files.

So, I could imagine that the import/export approach might be the  
easiest solution to quickly implement and that would be more than  
adequate as far as I am concerned.


>
>> Also, the way the pulldown menus work right now, the probes are not  
>> tied to a particular spectrometer (see attached figure). Would it  
>> not make sense to specifically link these together and have the  
>> probe/spec selection reflect this?
>
> That would require a data model change. Is it general that each  
> probe can only be used for one spectrometer? I woul hav thought that  
> at least some labs might move probes between different machines.
Possibly, but I would imagine that that is not that common, unless one  
has multiple spectrometers with the same field strength. And still  
then, I don't think it would happen that much. In that case one might  
specify the same probe twice, once for each spectrometer?


>
>>
>> One final thing: it seems to me that the 'propagate experimental  
>> details' works the other way around from how the 'propagate  
>> experiment type' function works. If you select one spectrum first,  
>> and then select the others holding shift, one of the functions  
>> propagates with the initial one as the source of the information  
>> and the other uses the last selected one as the source (as far as I  
>> can tell). This is a bit confusing..
>
> 'propagate experiment type' only works if all experiment types in  
> the selection are identical or unset. That can work because it is a  
> single piece of information we are propagating, and it measn the  
> order you click in does not matter. 'propagate experimental details'  
> propagates from the selected experiment (which is the last one  
> clicked), to all the others. The only alternative I can see here is  
> to set source and target in separate operations. I agree it is a bit  
> confusing. No guarantees that we would change it, but what do you  
> think would be a good way for ti to work?
Oh, ok, that makes sense then. I did not realize the difference in how  
it works.

Patrick

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