To all,
We are looking for a line fitting program to apply to NMR spectra. We need
something that will allow us to use Lorentzian, Gaussian and mixed
Lorentz/Gauss shapes (at a minimum) and support constraints on the fit
parameters for each peak. What I mean is setting a high and low limit for
each of the parameters: width, position, and intensity. The program must be
able to read some kind of file produced by Bruker NMR's obviously, and
retain the calibration and units properly. We'd like to have a
variance/covariance matrix of the final fit too.
We currently use Winfit or Dmfit, but as far as I know, these don't have the
constraints capability except as the ability to lock the parameters at a
specific value or allow free variation.
Does anyone have experience or suggestions they can share?
Thanks in advance.
Scott
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C. Scott Blackwell, R& D Fellow voice:847-391-3905
UOP R&D fax: 847-391-3719
50 E. Algonquin Road email: csblackw@uop.com
<mailto:csblackw@uop.com>
Des Plaines, IL 60017
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