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Hi,
   Anybody has information about where can I find Mass Spectrum
Prediction or Simulation software or algorithm?

   Searching CA does not turn out much information( Maybe the way I
search is not proper ).

   Could you please email pgong@cambridgesoft.com for your info?  I
will summerize and post.

   Thanks!

Paul

Dear Paul,

} Hi,
}    Anybody has information about where can I find Mass Spectrum
} Prediction or Simulation software or algorithm?
}    Searching CA does not turn out much information( Maybe the way I
} search is not proper ).
}    Could you please email pgong@cambridgesoft.com for your info?  I
} will summerize and post.
}    Thanks!
} Paul

I can only speak for small molecules and this is NO full reference,
therefore --> please don't hit me if you see
that an important work is not mentioned here.

Two ways are possible :
(A) from mass spectra to structure
(B) from structure to mass spectra

****** (A)
One of the most sophisticated (A) programs  I've ever seen (handful)
MOLGEN-MS. http://www.molgen.de follow the link to
MOLGEN-MS. Please read the full homepage. Really nice !

It features a fully independent machine. You give a mass spectrum -->
MOLGEN-MS gives you a structure. (Keywords: MSclass, ElCoCo, MOLGEN, MS
reaction network)

C. Benecke , T. Gruner , A. Kerber ,R. Laue ,T. Wieland
Fresenius J Anal Chem (1997) 359: 23-32
MOLecular structure GENeration with MOLGEN, new features and
future developments


****** (B)
MASP - from  The Richert Research Group at Tufts University

http://microvirus.chem.tufts.edu/MASP/masp.html

[1] C. Steinbeck, K. Berlin, and C. Richert, MASP - a program predicting

mass spectra of combinatorial libraries, submitted for publication.

[2] K. Berlin, R. K. Jain, C. Tetzlaff, C. Steinbeck and C. Richert,
Spectrometrically monitored selection experiments: quantitative laser
desorption mass spectrometry of small chemical libraries, submitted for
publication.

Prof. Steinbeck also has a page at:
http://vanilla.ice.mpg.de/~stein/

******

There are a lot of expert algorithms built in in spectra prediction
software:
you will find (rare) some algorithms in the references.
* NIST-MS Search http://www.nist.gov/srd/nist1a.htm
with
Empirical Pattern Recognition/Expert System for Molecular Weight
Estimation of Low Resolution Mass Spectra; D.R. Scott; Analytica Chemica
Acta 285 (1994)
or
Chemical Substructure Identification by Mass Spectral Library Searching;
Stein, S.E.; J. Am. Soc. Mass Spectrom., 1995, 6, 644-655

* MASSLIB www.masslib.com
* Mass-Frontier www.highchem.com
* MS interpreter from ACDlabs
   http://www.acdlabs.com/products/spec_lab/exp_spectra/ms/

*******
Varmuza group :
http://www.lcm.tuwien.ac.at/vk/

with VARMUZA classifiers:
Feature selection by genetic algorithms for mass spectral classifiers
H. Yoshida  , R. Leardi  , K. Funatsu  , K. Varmuza
Analytica Chimica Acta 446 (2001) 485–494
or
Systematic structure elucidation of organic compounds by
mass spectra classification
Journal of Molecular Structures 408/409 (1997) 91-96
K. Varmuza, P. Penchev, F. Stancl and W. Werther

These classifiers are used in MOLGEN-MS and AMDIS

*******

Don't forget AMDIS (NIST/ S.E.Stein) with the VARMUZA post processing
http://wwwstud.rz.uni-leipzig.de/~che94beq/amdis.htm
(my small review :-)

*******

Please also check additional literature
* from Steven E. Stein (NIST)
* Stephen R. Heller www.hellers.com
* Don R. Scott http://www.flash.net/~donrscot/index.htm
* DENDRAL project (Search the Joshua Lederberg Papers)
   http://www.profiles.nlm.nih.gov/BB/search/
   enter DENDRAL (its fun, fun, fun :-)
and and and...



With kind regards
Tobias Kind

PS: Peaceful holidays !
PPS: For all...