I> In article <1994Feb15.030258.13398 at cs.yale.edu>,
johnk at spasm.niddk.nih.gov
> (John Kuszewski) wrote:
>> > Hi,
> >
> > I'm looking for a curve-fitting package to do a specific
> > problem in chemical kinetics. (Sorry for the long
> > description)
> >
> > The function to be fitted is
> >
> > I = exp(-kf1 * tf) * (kex/(kex + kf2)) *
> > (1 - exp( -(kf2 + kex)* tex))
> >
> > kex is a known constant.
> > I, tf, and tex are known variables.
> >
> > I need to optimize values of kf1 and kf2 against
> > sets of several (I, tf, tex) values.
> >
> > Does anyone know of a program that'll do this sort
> > of fit? Nothing I have (facsimilie, Kalidegraph,
> > Mathematica) can do it. I'd prefer something for
> > a Sun or Mac that I can get for free.
> >
Have you tried PROPHET? It is a statistics/molecular modelling/sequence
analysis package licensed by the NIH and owned by Bolt Beranek and Newman,
Inc. (BBN). We have it running on a Sun Sparcstation 2 (thus my e-mail
address). Contact BBN for more info:
Telephone: 617-873-2669
E-mail (info): prophet-info at bbn.com
E-mail (help): prophet-help at bbn.com
We're fitting differential equations that describe
L + R <> L.R > L-R
+
B <> R.B
in order to get the reversible on and off rates for L + R. We measure R.B
formation and provide values for the other rates. Works pretty well.
Good luck,
Duke
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