Computer Simulations, Analysis and Transfer of PDMS-Spectra. Harsdorf, S., Hilf, E. R., Nitzschmann, B., W.Schlez, Tomaschewski, J., Vogt, K., & Wagner, P. In Mass Spectrometry of large non-volatile molecules for marine organic chemistry, 1990. ![Computer Simulations, Analysis and Transfer of PDMS-Spectra [link]](https://bibbase.org/img/filetypes/link.svg "link")
Paper abstract bibtex 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 instead 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 comparison 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 mainframe computers.
@Inproceedings{hilf-1990-5,
keywords = {pdms},
author = {St. Harsdorf and E. R. Hilf and B. Nitzschmann and W.Schlez and J. Tomaschewski and K. Vogt and P. Wagner},
title = {Computer Simulations, Analysis and Transfer of PDMS-Spectra},
booktitle = {Mass Spectrometry of large non-volatile molecules for marine organic chemistry},
editor = {W. Tuszynski und E.R. Hilf},
isbn = {eISBN: 9789814390170},
url = {http://ebooks.worldscinet.com/ISBN/9789814390170/9789814390170_0015.html},
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 instead 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 comparison 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 mainframe computers. },
year = {1990}
}
%1990-6
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