Re: A new relax release with the expanded R1 curve-fitting capabilities. -- December 09, 2014 - 08:56

Hi Andras,

If you update your copy of the relax trunk, you should have some
better looking normalised exponential curves.  I have added the
norm_type argument to the grace.write user function which can be set
to 'first' or 'last' to select the point used for normalisation.  The
auto-analysis will automatically set this to 'last' if the model for
all spins is set to 'sat' for the saturation recovery experiment.
This was quite easy to add:

http://article.gmane.org/gmane.science.nmr.relax.scm/24786
http://article.gmane.org/gmane.science.nmr.relax.scm/24787
http://article.gmane.org/gmane.science.nmr.relax.scm/24788
http://article.gmane.org/gmane.science.nmr.relax.scm/24789

I might also set this to 'last' in the auto-analysis for the inversion
recovery experiment.  Done:

http://article.gmane.org/gmane.science.nmr.relax.scm/24790

Regards,

Edward



On 9 December 2014 at 02:35, Boeszoermenyi, Andras
<Andras_Boeszoermenyi@xxxxxxxxxxxxxxx> wrote:
> Hi Edward,
>
> this is great news.
>
> I've had the possibility to run new curve fitting scripts wit my data and 
> also double check with other software. The results are consistent.
>
> There is only one thing that I noticed and I even think you mentioned that 
> before. The normalization to the first plane is not really a good idea 
> here, because that is the plane with the least amount of signal. In one 
> case that I saw, the normalization constant became negative and hence the 
> whole plot. That didn't hurt the fitting, but still.
>
> Best regards,
> Andras
> ________________________________________
> From: relax-devel [relax-devel-bounces@xxxxxxx] On Behalf Of Edward 
> d'Auvergne [edward@xxxxxxxxxxxxx]
> Sent: Wednesday, December 03, 2014 10:52 AM
> To: relax-devel@xxxxxxx
> Subject: A new relax release with the expanded R1 curve-fitting 
> capabilities.
>
> Hi,
>
> Just so you know, I will very soon release relax 3.3.4 as a major
> feature release with the saturation recovery and inversion recovery R1
> experiment support.  It also includes the bug fix for the
> multi-dimensional numpy IEEE 754 XML output support for the relax
> state and results files, which will help with the nmrglue support
> (http://nmrglue.com/) and saving this data in relax output files.
> Since relax 3.3.3, these are really the only changes that have
> occurred, so the release should be hassle free.
>
> Regards,
>
> Edward
>
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