Subject: SUMMARY: peak separation/fitting software

From: "Terry R. Coley" <[email-masked]>
Date: Tue, 29 Mar 1994 08:29:25 -0800

Last week, I posted a request for information on peak separation/fitting
software appropriate to UV/Vis spectra.  I received two quotable responses
which I've included below.  I've also received surface mail literature and
demo disk for the GRAMS/386 software.  Although I have not evaluated it yet,
the software appears to be very useful.  Thank you to all who responded.

        - Terry 

Terry R. Coley, Ph.D.
[email-masked] 818-395-2723
Caltech, M/S 139-74
Pasadena, CA  91125

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[email address excluded at sender's request]

I use GRAMS/386 which runs under MS-Windows.  It has many instrument file
format converters and generic import and export converters such as
ASCII_XY, ASCII_Y and they recently added OBDC features, too.  Thus,
GRAMS can probably read the data you want to work with with no or little
effort.

Under GRAMS you can do baseline subtraction with a straight line or via a
polynomial you graphically fit to baseline points.  You can also do
fourier self-deconvolution, interpolation, increase the resolution on a 
spline, zero fill, decrease the resolution, adjust point spacing to user
defined intervals and more.  GRAMS also has a feature called "Curve Fit"
which uses the Levenberg-Marquadrt method to fit ideal peaks to your
experimental data.  There is also a thrid party accessory to GRAMS which
provides maximum likelihood, maximum entropy, and others, resolution
enhancement tools.

GRAMS is also extendable by user in that it has a language, ARRAY BASIC,
which is a derivative of basic but is optimzed for dealing with spectra
and chromatograms. It also comes with some nifty Windows user interface 
tools.

GRAMS is written by Galactic Industries.  They can give you all the price
information at 1-800-862-6004, 1-603-898-7600 or fax 1-603-898-6228.

Best Regards, -Will Costa
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William Costa
Fiveash Data Management        phone: 414-563-6449
400 Madison Avenue             FDM deals in reference spectra databases and
P. O. Box 400                  related chemical information.
Fort Atkinson, WI 53538        
USA                            
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