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Subject:

Re: Pseudo-3D import

From:

John Kirkpatrick <[log in to unmask]>

Reply-To:

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

Date:

Thu, 14 Mar 2019 17:30:07 +0100

Content-Type:

text/plain

Parts/Attachments:

Parts/Attachments

text/plain (67 lines)

Hi Emeline,

Splitting the data into individual 2D planes and loading each separately into 
Analysis is indeed tedious.

There are a couple of ways to load the full pseudo-3D as a single experiment (and 
which also load the parameter values for the pseudo-dimension).

You can process in Topspin (tf3 ; tf2 etc), and then load into Analysis by 
choosing "Bruker" for the File format in the "Experiment: Open Spectra" 
dialogue-box.  Then choose the procs file that corresponds to the pseudo-3D 
procno.  You then get an additional dialogue where you can explicitly set the 
number of points in the pseudo-dim and specify the corresponding parameter values 
(or these can be populated by reading the Bruker vdlist file from inside the 
experiment directory).

Alternatively, you can process the pseudo-3D using nmrPipe, and then convert the 
nmrPipe data to Azara format using pipe2azara.  This will give an spc.par file 
that includes a line headed with the keyword "params" for the pseudo-dim.  Edit 
this file manually to enter the parameter values for the pseudo-dim as a 
space-separated list after the params keyword.  Then load into Analysis by 
choosing "Azara" for the File format.

(Or you can also just process with Azara from the beginning!)


Cheers
John



On 14/03/2019 15:24, Emeline Mestdach wrote:
> Dear all,
> 
> I performed some relaxation experiments on a 800MHz spectrometer, dimensions
> set as following : F3:1H, F2:15N, F1:tau (acquisition order 3-1-2). I would
> like to import my data as a pseudo-3D spectrum (having planes and not chemical
> shifts in the 3rd dimension) in CCPNMR (v2.4.2 used), to be able to extract
> the intensity in each plane (using the NMR series and the tool Follow
> Intensity Changes). I have tried to import my data from UCSF format but when
> loading spectra, I can only set the 3rd dimension as a nucleus, and not as a
> pseudo one. I noticed the header of the UCSF file made using the bruk2ucsf
> command was : axis                          w1          w2          w3 nucleus
> 1H        15N          1H so I changed it to : axis
> w1          w2          w3 nucleus                       ID         15N
> 1H which results in the same (nucleus choice) for the 3 dimensions.
> 
> I know I would be able to analyse my data by processing each plane in topspin
> and load them separately in CcpNmr. However, since there are 42 of them and
> that I will probably make more relaxation experiments, it would be much more
> convenient to know how to load pseudo-3D spectra in CCPNMR.
> 
> If anyone has an idea, I would be grateful.
> 
> Best regards, Emeline Mestdach
> 
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