[Batman-users] fitting 800MHz spectra

[Gonçalo Graça]

Thank you Gonçalo and Will for the quick reply.

I send you two examples of a fits I obtain:
1 - specFit_1to2_.pdf: two spectra from the same solution (a mixture of 
pure compounds). In this case I just selected one multiplet or singlet 
per compound (formate, myoinositol, acetate and alanine, in this 
example). As you can see, the fitting is not perfect;
2 - specFit_2_.pdf: same solution here the fitting is just for alanine 
including the two multiplets; you can see here that the doublet is not 
well fitted (although I corrected for the difference in intensity).
In either case I optimized the peak position and truncation for each 
peak. Becase the fitting is not so good with singlets I though perhaps 
the line-width was too narrow, but I just wanted to make sure with you 
guys what would be the best approach...

Thanks.



Em 2014-04-22 13:16, Correia escreveu:
> Dear Gonçalo,
> Are you having a problem with line-width? If so, measure the
> peak-width of the singlet of interest or in a representative signal in
> a couple of your spectra and then tweak more stringently the global
> and random effect peak width priors (mu, nu_m) in the
> BatmanOptions.txt file.
> Best Regards,
> Gonçalo
> ________________________________________
> From: batman-users-bounces at lists.r-forge.r-project.org
> [batman-users-bounces at lists.r-forge.r-project.org] on behalf of
> Gonçalo Graça [ggraca at itqb.unl.pt]
> Sent: 22 April 2014 09:30
> To: batman-users at lists.r-forge.r-project.org
> Subject: [Batman-users] fitting 800MHz spectra
> How can I improve the fitting of 800MHz spectra appart from increasing
> the truncation? I'm having trouble specially with singlets. Any
> suggestions?
> _______________________________________________
> Batman-users mailing list
> Batman-users at lists.r-forge.r-project.org
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