Hello Weixing,
Thank you very much for your summary! Just one additional comment.
The spectral parameters obtained by PERCH are the results of an
computational optimization of rather approximate starting values
using an iterative quantum mechanical algorithm based on a
total-line-shape fitting.
All the best,
Matthias
From: "Zhang, Weixing" <Weixing.Zhang_at_STJUDE.ORG>
To: "ammrl_at_ammrl.org" <ammrl_at_ammrl.org>
Subject: RE: AMMRL: 15N and 1H spectra of 15N-labeled urea in DMSO
Date sent: Tue, 19 May 2015 19:58:44 +0000
> Hello:
> I would like to take this opportunity to thank all people for
> answering my question.
>
> Clemens Anklin
> (Clemens.Anklin_at_bruker.com<mailto:Clemens.Anklin_at_bruker.com> ) Xinfeng
> Gao (xgao_at_indiana.edu<mailto:xgao_at_indiana.edu> ) Jun Gu
> (jungu_at_sas.upenn.edu<mailto:jungu_at_sas.upenn.edu>) Novruz Akhmedov
> (Novruz.Akhmedov_at_mail.wvu.edu<mailto:Novruz.Akhmedov_at_mail.wvu.edu>)
> Joseph Barchi (barchij_at_mail.nih.gov<mailto:barchij_at_mail.nih.gov> )
> Stefan Berger
> (stberger_at_rz.uni-leipzig.de<mailto:stberger_at_rz.uni-leipzig.de> ) Alan
> Brown (abrown_at_fit.edu<mailto:abrown_at_fit.edu> ) Dan
> (holmesd5_at_msu.edu<mailto:holmesd5_at_msu.edu>) Sebastian Kemper
> (sebastian.kemper_at_tu-berlin.de<mailto:sebastian.kemper_at_tu-berlin.de> )
> Alan Kenwright
> (a.m.kenwright_at_durham.ac.uk<mailto:a.m.kenwright_at_durham.ac.uk> ) Ryan
> T. McKay (rmckay_at_ualberta.ca<mailto:rmckay_at_ualberta.ca> ) Virginia W.
> Miner (gina_at_acornnmr.com<mailto:gina_at_acornnmr.com> ) Tadeusz Molinski
> (tmolinski_at_ucsd.edu<mailto:tmolinski_at_ucsd.edu> ) Matthias Niemitz
> (niemitz_at_perchsolutions.com<mailto:niemitz_at_perchsolutions.com> ) PERRY
> PELLECHIA (PJPELLEC_at_mailbox.sc.edu<mailto:PJPELLEC_at_mailbox.sc.edu> )
>
>
> Urea is an A2A2'XX' spin system with chemical shift but not magnetic
> equivalence. The simulated spectra are very similar to the
> experimental results using the following coupling constants. 1J(H,N)
> 2J(N,N) 3J(H,N) 4J(H,H)
> 86.8 5.0 1.8
> 1.0 Hz (Novruz G. Akhmedov)
> 88 4.6 1.8
> 1.0 Hz (Xinfeng Gao) 86.7 4.8
> 1.7 1.0 Hz (Matthias Niemitz)
>
>
> Attached are pictures from Matthias Niemitz who did not post them to
> AMMRL.
>
> Simulated spectrum (red) vs. the experimental one (blue) with the
> difference (green)
>
>
>
> If you have any NMR questions, just ask AMMRL!
>
>
>
> Weixing Zhang
>
>
> From: Zhang, Weixing [mailto:Weixing.Zhang_at_STJUDE.ORG]
> Sent: Thursday, May 14, 2015 1:53 PM
> To: ammrl_at_ammrl.org
> Subject: AMMRL: 15N and 1H spectra of 15N-labeled urea in DMSO
>
>
> Hello All:
>
>
>
> I recorded 1H and 15N spectra of 15N-labeled urea in DMSO.
>
> Both 15N-decoupled 1H and 1H-decoupled 15N spectra have single peak.
>
> Without decoupling, both 1H and 15N spectra show a small splitting of
> ~4 Hz (see attached pictures).
>
> Does anybody have an explanation of the splitting pattern?
>
>
>
> Thanks,
>
> Weixing Zhang
>
> St. Jude Childrenīs Research Hospital
>
> Memphis, TN 38105
Matthias Niemitz (Support)
PERCH Solutions Ltd. i.L.
Puijonkatu 24 B 5
FIN-70110 Kuopio, Finland
phone: +358(0)465383464
email: niemitz_at_perchsolutions.com
www: http://www.perchsolutions.com
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Received on Wed May 20 2015 - 22:01:09 MST