|Alle Beiträge des Diskussionsthemas "Mass Spectrum Prediction ( Simulation ) software, al..."|
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 firstname.lastname@example.org for your info? I
will summerize and post.
} 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 email@example.com for your info? I
} will summerize and post.
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
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
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
MASP - from The Richert Research Group at Tufts University
 C. Steinbeck, K. Berlin, and C. Richert, MASP - a program predicting
mass spectra of combinatorial libraries, submitted for publication.
 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
Prof. Steinbeck also has a page at:
There are a lot of expert algorithms built in in spectra prediction
you will find (rare) some algorithms in the references.
* NIST-MS Search http://www.nist.gov/srd/nist1a.htm
Empirical Pattern Recognition/Expert System for Molecular Weight
Estimation of Low Resolution Mass Spectra; D.R. Scott; Analytica Chemica
Acta 285 (1994)
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
Varmuza group :
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
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
(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)
enter DENDRAL (its fun, fun, fun :-)
and and and...
With kind regards
PS: Peaceful holidays !
PPS: For all...