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Reply | Forward Message #814 of 892 |
Hi guys,

I'm a relatively new SIMPSON user. I've managed to figure quite a bit
out on my own, with much struggling, but there is something I cannot
seem to tackle. what is the best way to handle broadening of peaks
caused by something other than the four spinsys interactions?

For example, I have fit a static powder pattern of fully deuterated
oxalic acid-dihydrate. The spectrum is a clean pake doublet (the
oxalic acid deuterons) with a broad D2O peak in the middle. I could
not, for the life of me, figure out how to simulate the D2O peak and
so ended up zeroing out that portion of the spectrum and fitting only
the pake portion.

I tried to use faddpeak, but the program would not compile with
variables inside the double curly bracket faddpeak takes asw an
argument (ie "faddpeaks $f 1e-5 {{0 $mn(int) $mn(lb) 1}}" was not
proper syntax).

So what is the bet way to handle broadening? "faddpeak" might do the
job in some instances but it would fail for any spectra with
interacting spins. What if I want to generate a spectrum of two peaks
of different broadness that also had jcoupling or dipole interactions?

One other question: I have seen a few examples whose pulseseq section
contains only "maxdt 1" and "delay 9999". What does this signify?
How is a spectrum generated without any pulses?

Thanks
Stevie




Tue Sep 9, 2008 8:43 pm

stevieg94
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Message #814 of 892 |
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Hi guys, I'm a relatively new SIMPSON user. I've managed to figure quite a bit out on my own, with much struggling, but there is something I cannot seem to...
Stephen Greenwald
stevieg94
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Sep 9, 2008
8:43 pm

Hi Stevie Instead of using computer power on optimizing parameters for the D2O peak, I would either only fit the region of the spectrum not influenced by this...
Thomas Vosegaard
vosegaard
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Sep 10, 2008
8:16 pm

Thanks for clearing that up. Are there any plans to introduce more interactions/physical properties in future versions of SIMPSON? Perhaps the inclusion of...
Stephen Greenwald
stevieg94
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Sep 11, 2008
11:59 pm

We are working on relaxation, but that is a long term project that requires substantial rewriting of simpson, so I can't tell you when this will be available. ...
Thomas Vosegaard
vosegaard
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Sep 12, 2008
4:31 am
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