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Laboratory
for ChemoMetrics,
Vienna (Austria) Software MassFeatGen |
Software
MassFeatGen
Calculation
of numerical features from low resolution mass spectra
for
use in multivariate data analyses
and
spectra similarity searches
27
April 2005 23 Nov. 2006
Free download of Demo Version and User Guide
Spectral features
A spectral feature is a number that can be
automatically computed from a spectrum. For mass spectra has been shown that
appropriate features are closer related to molecular structures than the
original mass/intensity data. Spectral features are usually obtained by
nonlinear transformations of peak/intensity data considering spectroscopic and
mathematical aspects.
Demuth W.,
Karlovits M., Varmuza K.: Anal. Chim. Acta, 126, 75-85 (2004). Abstract.
Werther W., Demuth W., Krueger F. R., Kissel J., Schmid E. R., Varmuza
K.: J. Chemom., 16, 99-110 (2002). Abstract.
Varmuza K.: Anal. Sci., 17 [suppl.], i467-i470 (2001). Abstract.
Software MassFeatGen calculates
such spectral features from low resolution mass spectra. MassFeatGen is a
scientifically oriented tool for chemoinformatics. For spectra similarity
searches a mass spectrum is typically represented by 500 - 1000 features, for
multivariate data analysis (PCA, PLS, LDA, ...) by 20 - 200 features.
Eight groups of mass spectral
features are implemented in MassFeatGen. Particular features are defined by a
simple code. For example code MD 14 31 800 defines
the widely used modulo-14 features to be calculated for the mass
interval 31 - 800.
Implemented feature groups
Modulo-14 summation,
Autocorrelation,
Logarithmic
intensity ratios,
Intensities
at selected masses,
Averaged
intensities of selected mass ranges,
Spectra
type characterization,
Presence
of defined peak groups,
Presence
of defined peak intensity patterns.
Input for
MassFeatGen
(1) A file containing n low resolution mass spectra (peak
lists) in JCAMP (text) format.
(2) A text file with feature definitions.
Output of
MassFeatGen
A text file with the computed
spectral features containing n rows and m columns (for m
user-defined features). Several formats for this file can be selected by the
user (also binary formats available). Such a file can be easily imported into
other software.
Operating
l Interactive mode with Windows user
interface.
l Remote/batch mode in with MassFeatGen
is fully controlled from another software - for instance from a Matlab or a C++
program. Filenames and parameters are transferred via a short command file in
text format; status information can be optionally transferred by semaphore
files.
Platform Microsoft Windows 2000/XT
Example 1000 mass spectra and 500
features typically require 1 s computation time (Pentium 4, 2.6 GHz).
Authors W. Demuth wilhelm.demuth@meduniwien.ac.at
K.
Varmuza kvarmuza@email.tuwien.ac.at
Free download
User
Guide of Full Version (42 pages, PDF, 210 kB)
Demo Version of
MassFeatGen (zip file, 403 kB)
Unzip gives five files
(MassFeatGenDemo.exe and an ini file,
two demo data files, and a
readme file). Have a look at the readme file
for easy installation and
start of MassFeatGen.
Info
sheet (PDF, 42 kB)
Demo example
(PDF, 20 kB)
Availability
Introductory
price of Full Version EURO 100.
Full
Version of MassFeatGen includes software, User Guide (42 pages),
two
files with definitions of 658 and 862 successfully used features, demo data.
Orders
by email to Prof. K. Varmuza, kvarmuza@email.tuwien.ac.at
or
by fax/letter to
Prof.
K. Varmuza
Laboratory
for Chemometrics, Institute of Chemical Engineering
Vienna
University of Technology, Getreidemarkt 9/166-2, A-1060 Vienna, Austria
Fax:
+43-1-58801-16091
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2006-11-23 |
