Computer Assisted EPR Spectroscopy, with Applications to Inter- and Intra-Molecular Dynamics of Radicals in Solution

摘要: During the last years technical development induced considerable impact of computer-techniques on electron spin resonance spectroscopy. There is a surprising increase application EPR spectrometers, which are directly coupled to mini- and micro-computers (1). Most these systems have ability perform various types digital data handling raw spectral in order extract maximum amount information. Typical operations that performed spectra include signal averaging, smoothing (2,3), differentiation (4), resolution enhancement (3,5), reduction (3,6), baseline flattening (7), double integration (8), subtraction spectra, creation library spectra. These procedures will not be discussed this paper. computer applications spectroscopy deal with interpretation experimental based synthesis or simulation from set judiciously guessed hyperfine coupling constants. Since can quite complex large number parameters may required by synthesis, any procedure simple trial-and-error method cumbersome, its success strongly dependent investigator’s intuition, experience, diligence, even luck. In paper we describe our exprience aided analysis.