An interesting conversation, to which there may be a number of solutions. One avenue that has not come up is to focus on the processing software being used, rather than the acquisition software. Perhaps this is a feature request you should be taking up with the Mestrelab hotline rather than Bruker’s. I don’t quite follow that a product vendor should be implementing feature requests that make it easier for a customer not to use their product….
Bruker acquisition parameters contain two useful parameters for determining the type of experiment performed, and these are stored in the file “acqus”. The parameters PULPROG (to an experienced eye) and EXP (to a less experienced user) can be used to determine the experiment type. All of our standard parameter sets that are used on all of our instruments have the EXP field filled in with the experiment type performed. In ICONNMR, it is also filled in automatically.
The MNova Suite proclaims that you can “do virtually what you want” with MNova scripts. Have you explored the possibility of filtering experiment types using scripting within MNova? Other third party software could likewise search for this information in archived data using script methods.
Additionally, if you know you will be processing data in MNova alone, and not taking it back into Topspin, you could run a batch script to rename all of your EXPNO folders based on either the PULPROG or EXP, after you have finished acquisition.
The following small batch script, for instance will rename all of your EXPNO folders within an EXPERIMENT_NAME based on what your EXP parameter is. Similarly, you could rename using PULPROG instead.
for /D %%i in (*) do (
for /f "tokens=2 delims=<>" %%j in ('findstr /B /I "##$EXP=" "%%i\acqus"') do (
ren "%%i" "%%j-%%i"
)
)
Cheers,
Ian
Dr IAN LUCK
NMR Facility | School of Chemistry
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From: Craig Butts [mailto:Craig.Butts_at_bristol.ac.uk]
Sent: Tuesday, 27 October 2015 6:06 AM
To: Kenneth Knott
Cc: ammrl_at_ammrl.org
Subject: Re: AMMRL: Bruker folders
Hear hear Ken. I'd add to the list with:
Non-NMR software has no hope of looking inside the data for information to help the searcher. For example, if we archive the data after publication the numeric file system is simply obstructive for searching without TS.
And ICON gives no capability to enact Clemens' workaround.... This is especially annoying as ICON is becoming increasingly applicable and flexible for day-to-day operation (and non-routine e.g. INSIGHT-MR?). We do nearly everything through it...
Craig
On 26 Oct 2015 6:23 pm, "Kenneth Knott" <kknott_at_vt.edu> wrote:
Thanks everyone for the suggestions and input.. But I think I've found a correlation. The people who aren't too bothered by the Bruker data system are those using Topspin and it's included browser to process their data.
Unfortunately, many of us process our data off the instrument using alternative means. We, here at Virginia Tech, use Mnova to process our data for a number of reason. The first being we find it to be superior to all others in processing. But also for a number of other reasons.
1) Users our trained on one processing software package in a multiplatform environment (Mix of Burker and Agilent/Varian sytems)
2) NUS processing is included (for free) and far superior (much faster) to Topsim
In any case, when processing outside of Topshim you rely on the file. system to describe your data sets. Here is where Topshim fails miserably...
1) Exp numbers for folders is wholly undescriptive...
2) Even inside the folder, one cannot tell at a glance what the experiment is outside of 1D or 2D
Sure there are ways around this once the data is loaded into Mnova using titles, but Bruker Topspin falls far short in this regard and I'm astonished that you cannot give the experiment folders any kind of descriptor.
Thanks again for the help.
On Fri, Oct 23, 2015 at 3:38 PM, Kenneth Knott <kknott_at_vt.edu> wrote:
So one thing that has always frustrated me about Topspin is that is saves all folders simply by the experimetn number. This gets very difficult to keep track of when I've got a suite of experiments or add to them over time.
It seems to me that there must be a way to alter this to save perhaps by experiment number AND parameter set.. for example 10-C13CPD or 20-PROTONRO, etc...
Can this be done? If not, how do you get around this issue?
I have found the bruker 'hotline' to be less than helpful with issues such as this...
Thanks!
--
Ken Knott
Department of Chemistry
Analytical Services
Virginia Tech
(540)267-6502 <tel:%28540%29267-6502> (Cell)
(540)231-0885 <tel:%28540%29231-0885> (Office)
--
Ken Knott
Department of Chemistry
Analytical Services
Virginia Tech
(540)267-6502 <tel:%28540%29267-6502> (Cell)
(540)231-0885 <tel:%28540%29231-0885> (Office)
Received on Tue Oct 27 2015 - 17:17:44 MST