A Novel Software of Organic Mass Spectra

Yu-Ran Luo luo at seas.marine.usf.edu
Fri Mar 13 21:21:12 EST 1998


Dear Sir/Madam,

 I am writing to share good news with you. Novel software by name of
SIOMS (Smart Interpretation of Organic Mass Spectra) will be available
next month. The attached paper is its announcement.

 A gift (free Demo) was released. Please give me a reply by e-mail if
you like to try the Demo.

 Many thanks for your attention.

 Sincerely yours,

 Yu-Ran Luo, Ph.D.
============
 What is Smart Interpretation of Organic Mass Spectra?

    Smart Interpretation of Organic Mass Spectra (SIOMS) is a system for
interpretation of organic mass spectra (MS), implemented under Microsoft
Windows.

    The SIOMS is designed to simulate the intelligent behavior of
experienced mass spectroscopists who interpret organic mass spectra
frequently and deduce the molecular structures of unknowns.

   The SIOMS system mainly consists of a set of linked programs:
(1) An input system for the m/z peaks of unknowns;
(2) A forward/reverse search program with combined regulation into the
MS database;
(3) A self-learning program. The SIOMS can select a series of pertinent
MS in the database, and can self-learn by referring them to the unknown
spectrum;
(4) Interpretation programs for deducing likely molecular weight and
substructures;
(5) A structure generator for creating a sequence of candidate
structures of unknowns;
(6) Programs for theoretical MS prediction and structure evaluation of
each candidate;
(7) An output system of optimized structure(s) of unknowns.

Advantages of the SIOMS
1. The excellent self-learning ability of the program. In the SIOMS
system, the self-learning program can find necessary
substructure/spectral correlation rules in order to interpret MS and
deduce molecular structure of unknowns.
2. The ability to easily identify unknowns. This makes the SIOMS
superior to volumed library search systems in current commercial
software.
3. The input for the SIOMS system is the EI (electron ionization) MS at
low resolution of the unknowns. No more effort by the chemists is
needed, such as high resolution MS, MS/MS etc. It fits the general
purpose of organic MS laboratories, and simplifies the MS analytical
work.

Any operator of organic MS can work well as an expert while running the
SIOMS. Molecular structure of samples, including unknowns, will be
displayed once an operator inputs (automatically or manually) data of
the m/z and intensity.





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