From ggraca at itqb.unl.pt  Tue Apr 22 10:30:21 2014
From: ggraca at itqb.unl.pt (=?UTF-8?Q?Gon=C3=A7alo_Gra=C3=A7a?=)
Date: Tue, 22 Apr 2014 09:30:21 +0100
Subject: [Batman-users] fitting 800MHz spectra
Message-ID: <d4adbe9fce363348f33739a6e661d41c@itqb.unl.pt>

How can I improve the fitting of 800MHz spectra appart from increasing 
the truncation? I'm having trouble specially with singlets. Any 
suggestions?

From will at astle.net  Tue Apr 22 11:09:22 2014
From: will at astle.net (William Astle)
Date: Tue, 22 Apr 2014 10:09:22 +0100
Subject: [Batman-users] fitting 800MHz spectra
In-Reply-To: <d4adbe9fce363348f33739a6e661d41c@itqb.unl.pt>
References: <d4adbe9fce363348f33739a6e661d41c@itqb.unl.pt>
Message-ID: <00A92808-8DA7-40A2-8D20-789A5383E112@astle.net>

Hi Goncalo,

On 22 Apr 2014, at 09:30, Gon?alo Gra?a <ggraca at itqb.unl.pt> wrote:

> How can I improve the fitting of 800MHz spectra appart from increasing the truncation? I'm having trouble specially with singlets.

Can you be a bit more specific about the problem and perhaps send some example fits?

best

Will


From g.dos-santos-correia12 at imperial.ac.uk  Tue Apr 22 14:16:54 2014
From: g.dos-santos-correia12 at imperial.ac.uk (=?iso-8859-1?Q?Correia=2C_Gon=E7alo?=)
Date: Tue, 22 Apr 2014 12:16:54 +0000
Subject: [Batman-users] fitting 800MHz spectra
In-Reply-To: <d4adbe9fce363348f33739a6e661d41c@itqb.unl.pt>
References: <d4adbe9fce363348f33739a6e661d41c@itqb.unl.pt>
Message-ID: <F7ACEF3683D5714CA2C2ABCA0F801AFE01B35C3B@icexch-m2.ic.ac.uk>

Dear Gon?alo,

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,
Gon?alo
________________________________________
From: batman-users-bounces at lists.r-forge.r-project.org [batman-users-bounces at lists.r-forge.r-project.org] on behalf of Gon?alo Gra?a [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
http://lists.r-forge.r-project.org/cgi-bin/mailman/listinfo/batman-users

From ggraca at itqb.unl.pt  Tue Apr 22 15:45:43 2014
From: ggraca at itqb.unl.pt (=?UTF-8?Q?Gon=C3=A7alo_Gra=C3=A7a?=)
Date: Tue, 22 Apr 2014 14:45:43 +0100
Subject: [Batman-users] fitting 800MHz spectra
In-Reply-To: <F7ACEF3683D5714CA2C2ABCA0F801AFE01B35C3B@icexch-m2.ic.ac.uk>
References: <d4adbe9fce363348f33739a6e661d41c@itqb.unl.pt>
 <F7ACEF3683D5714CA2C2ABCA0F801AFE01B35C3B@icexch-m2.ic.ac.uk>
Message-ID: <a9f842d88da1bffb856f2ba85ad40f34@itqb.unl.pt>

Thank you Gon?alo 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 Gon?alo,
> 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,
> Gon?alo
> ________________________________________
> From: batman-users-bounces at lists.r-forge.r-project.org
> [batman-users-bounces at lists.r-forge.r-project.org] on behalf of
> Gon?alo Gra?a [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
> http://lists.r-forge.r-project.org/cgi-bin/mailman/listinfo/batman-users
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From ggraca at itqb.unl.pt  Tue Apr 22 16:05:15 2014
From: ggraca at itqb.unl.pt (=?UTF-8?Q?Gon=C3=A7alo_Gra=C3=A7a?=)
Date: Tue, 22 Apr 2014 15:05:15 +0100
Subject: [Batman-users] fitting 800MHz spectra
Message-ID: <f5b5a2a8f21632c6ac67bb4a2cb4aaaf@itqb.unl.pt>

Thank you Gon?alo 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.


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From ggraca at itqb.unl.pt  Tue Apr 22 16:47:16 2014
From: ggraca at itqb.unl.pt (=?UTF-8?Q?Gon=C3=A7alo_Gra=C3=A7a?=)
Date: Tue, 22 Apr 2014 15:47:16 +0100
Subject: [Batman-users] fitting 800MHz spectra
In-Reply-To: <F7ACEF3683D5714CA2C2ABCA0F801AFE01B35C3B@icexch-m2.ic.ac.uk>
References: <d4adbe9fce363348f33739a6e661d41c@itqb.unl.pt>
 <F7ACEF3683D5714CA2C2ABCA0F801AFE01B35C3B@icexch-m2.ic.ac.uk>
Message-ID: <4bd29132dfd8029267ce5b72b2f7c450@itqb.unl.pt>

Thank you Gon?alo!

I will try your suggestions!

Regards,

Gon?alo Gra?a


Em 2014-04-22 13:16, Correia escreveu:
> Dear Gon?alo,
> 
> 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,
> Gon?alo
> ________________________________________
> From: batman-users-bounces at lists.r-forge.r-project.org
> [batman-users-bounces at lists.r-forge.r-project.org] on behalf of
> Gon?alo Gra?a [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
> http://lists.r-forge.r-project.org/cgi-bin/mailman/listinfo/batman-users