Computer Simulations, Analysis and Transfer of PDMS-Spectra

Authors:
St. Harsdorf
Eberhard R. Hilf   Phone: +49-(0)441-798-2543   Fax: +49-(0)441-798-3201
Bernd Nitzschmann
W. Schlez
Joerg Tomaschewski
K Vogt
P. Wagner

Files:
compsimul.pdf

Date: 19890920

InProceedings: published in Proceedings of the International Workshop on PDMS and Marine Organic Chemistry, Spiekeroog Island, Germany, 15 - 20 September 1989

Abstract:
The PDMS process was simulated by a MD ( Molecular Dynamics ) code for variable
incident-ion angles and using a 3-dimensional array of molecules. The
intermolecular Lennard-Jones potential is assumed to depend on the electronic
temperature. The resulting cluster spectra and their internal excitations are
studied. Some tools have been developed to extract information from PDMS
spectra by  numerical evaluation. The program ABUNDANCE extracts the relevant
information on the spectral lines by far-moments instaed of the more used to
close-moments, with the advantage of better automatization. SYNTHESIS extracts
chemical structure information; BREAK calculates the fragment spectrum for a
pure substance of known chemical structure with entropic-estimated bond
breaking probabilities,- even if the structure is of netted geometry; COMPARE
allows the comparision of a  spectrum to others of a data base, but using a
linear instead of the usual Euclidean norm. 

Finally EMS-NET is presented, a tool to communicate with other laboratories by automated search and transfer of spectra including the necessary side-information. Its tools are BITNET, ORACLE, ISPF, and REXX, packages served by many main-frame computers.


DC-Metatags done by WUFI 1.1
Metadata by Thomas Severiens on 4 December 1998
Supporting work done by Sandra Valeska Bergmann.