I get no TC values nor error values when I fit to A exp(-Bx) using
volume. I do get values and errors when I fit to A exp(-Bx) using
height.
When I change to Log(A exp(-Bx)) using volume I get a fit (TC values)
but no fit error.
When using height with the same function I get a fit and fit errors.
When I try to make a T1 List I get the following error message in the
shell:
Warning: Resonance <ccp.Nmr.Resonance [74]> repeated in peak groups for
T1 list
Warning: Resonance <ccp.Nmr.Resonance [216]> repeated in peak groups for
T1 list
Warning: Resonance <ccp.Nmr.Resonance [54]> repeated in peak groups for
T1 list
Warning: Resonance <ccp.Nmr.Resonance [402]> repeated in peak groups for
T1 list
Warning: Resonance <ccp.Nmr.Resonance [26]> repeated in peak groups for
T1 list
Exception in Tkinter callback
Traceback (most recent call last):
File
"/usr/src/build/394694-i386/install/usr/lib/python2.3/lib-tk/Tkinter.py", line 1345, in __call__
return self.func(*args)
File
"/usr/local/ccpnmr/ccpnmr1.0/python/ccpnmr/analysis/CalcRatesPopup.py",
line 543, in makeRatesList
measurementList = makeRatesList(self.rateType, self.expSeries[1],
self.seriesType, peakGroups, values, errors=errors)
File
"/usr/local/ccpnmr/ccpnmr1.0/python/ccpnmr/analysis/DataAnalysisBasic.py", line 139, in makeRatesList
measurement = Nmr.T1(measurementList, value=values[i],
error=errors[i], resonance=resonances[i], peaks=peakGroups[i])
IndexError: list index out of range
I'm going to have a look at these 'repeated' resonances to see if they
are causing the problem.
Henry
On Wed, 2005-07-06 at 19:38, Tim Stevens wrote:
> > I've set up a series with 8 condition points (8 T1 points) and a fitting
> > function to A exp(-Bx). I am using my first experiment (first T1 point)
> > as the reference peak list (not my assigned HSQC) as I'm just wanting to
> > test things out at first.
> > I have grouped peaks from all eight spectra.
> > Subsequently I have only been able to fit the data to the A exp(-Bx)
> > function and calculate T1 rates using height as the intensity type (and
> > not volume).
>
> What happens if you try to use volumes and/or different fitting functions?
> Is the fit just poor or is something more strange going on?
>
> T.
>
> -------------------------------------------------------------------------------
> Dr Tim Stevens Email: [log in to unmask]
> Department of Biochemistry [log in to unmask]
> University of Cambridge Phone: +44 1223 766022 (office)
> 80 Tennis Court Road +44 7816 338275 (mobile)
> Old Addenbrooke's Site +44 1223 364613 (home)
> Cambridge CB2 1GA WWWeb: http://www.bio.cam.ac.uk/~tjs23
> United Kingdom http://www.pantonia.co.uk
> -------------------------------------------------------------------------------
> ------ +NH3CH(CH(CH3)OH)C(O)NHCH(CH(CH3)CH2CH3)C(O)NHCH(CH2CH2SCH3)CO2- -------
> -------------------------------------------------------------------------------
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