Subject: Re: [nmr_sparky] integration
From: eiso
Date: Nov 23 7:11 AM

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gregjojo85 wrote:


Dear users,

Im using sparky for some months now but this is my first post.

Heres my questions:

I used different methods (gaussian & lorentzian fit, box summation) to
integrate peaks in a noesy spectra in order to achieve the best
measurement. Does it seem relevant to you? Actually Im afraid that
each method results in systematic error so that volumes set measured
with different method are not consistant with each other.
Suggestion appreaciated
Best regards

Greg



the lorentzian fit is not very useful in practice imho. the tails
are much to wide if youve used a window function. a gaussian usually
fits pretty well if the data are processed with a cosine or gaussian
window function. but automatic fitting of all peaks of a spectrum tends
to give a few or more peaks where the fit is wrong, so you might want
to check the results by eye. you can show the fitted lineshapes on the
traces, and look at the spectrum with the fitted intensity subtracted.
(cant remember the two letter codes right now)

I guess there will always be some systematic error, whatever method you use.


goodluck, Eiso