Hamburg 2009 – wissenschaftliches Programm

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SYHR: High resolution spectroscopy – modern trends and new techniques

SYHR 3: High resolution spectroscopy - modern trends and new techniques III

SYHR 3.1: Hauptvortrag

Donnerstag, 5. März 2009, 16:30–17:10, VMP 8 R05

Automated fitting of High Resolution spectra from the MW to the UV — •W. Leo Meerts — Molecular- and Biophysics Group, Radboud University Nijmegen, NL 6500 Nijmegen

The usefulness of an evolutionary algorithm (EA) based approach to the automated evaluation of molecular parameters from various kind of spectra is shown. The applicability of the method ranges from rotationally resolved electronic spectroscopy of large molecules to nuclear magnetic resonance (NMR) spectroscopy of molecules, which are partially oriented in an anisotropic liquid-crystalline environment.

The application of both the genetic algorithm (GA) and the evolutionary strategy algorithm (ES) approaches for the assignment of complex spectra and the necessity of fitting meta para- meters, which are not related to the parameters of the model describing the spectra are discussed. Examples for the possible applications will be discussed.