Organic and Drug Molecules Spin Traps and Free Radicals Multi-frequency EPR Spectra Simulation by Fast Fourier Transform (FFT)

Hanqing Wu

doi:10.3390/ecsoc-1-02058

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Organic and Drug Molecules Spin Traps and Free Radicals Multi-frequency EPR Spectra Simulation by Fast Fourier Transform (FFT)

Hanqing Wu

¹ Department of Chemistry, University of Wisconsin-Milwaukee, Milwaukee, WI 53201, USA. E-mail: hanqing@csd.uwm.edu

Published: 01 September 1997 by MDPI in The 1st International Electronic Conference on Synthetic Organic Chemistry session Structural Characterization and Biological and Chemical Activity Tests

https://doi.org/10.3390/ecsoc-1-02058

Abstract: Fast fourier transform (FFT) has been used for simulation of EPR spectra. The author applied it to simulate spin traps and free radicals multi-frequency EPR spectra. The simulated EPR spectra results are discussed and compared with each other. Two methods are introduced to simulate EPR spectra at other frequencies besides X-band (~9.0 G Hz). The simple modified program provided here can simulate almost all the common spin traps and free radicals of organic and drug molecules.

Keywords: Spin traps, free radical, EPR, simulation, multi-frequency, Fast Fourier Transform (FFT).

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