Subject: mass spec prediction: summary

From: TOPPER ROBERT <[email-masked]>
Date: Mon, 24 Jul 1995 10:55:50 -0400 (EDT)

Hi all, here is a summary of responses I got from my inquiry 
about software to help interpret mass spectra. A summary
is given below. Many thanks to those who wrote in with
suggestions!

In the end, we contacted Trinity Software, who gave us
an upgrade from MassSpec 1.0 to MassSpec EXT 3.0.1 for the
Macintosh at a very reasonable price. It is a nice program,
it runs well under System 7.1 on a Quadra 660AV, 
and we are quite happy with it.
Note however that it lacks the ability to directly interface
with programs like ChemDraw and ChemIntosh, so that will probably
be a downside as far as some are concerned. However, it is easy
to draw structures and the mass-spec options are easily tunable
(C13 peaks can be suppressed, cleavage of rings can be suppressed,
etc.) 

Trinity Software can be contacted at 1-800-352-1282.

best wishes, robert

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 Prof. Robert Q. Topper                 email:   [email-masked]
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The original posting:

Hello all,
I'm writing on behalf of a colleague who does quite a bit
of mass spectroscopy. He would like to acquire a program
which, given a molecular formula, can "predict" the
mass spectrum. He'd prefer it if it ran on a Mac, but
we also have MS/DOS/Windows and UNIX machines available.

Does anyone have any recommendations?

We are aware of the existence of MassSpec 3.0 (Trinity Software)
for Macintosh, but would welcome any comments on the code's
usability, usefulness, etc.. we have a very old version
(1.0) of MassSpec, but it doesn't run under system 7 and it's
pretty clunky under system 6.

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Responses: