Methods for automated analysis and simulation of electron paramagnetic resonance spectra
| Autor: | Burkhard Kirste |
|---|---|
| Rok vydání: | 1992 |
| Předmět: |
Simplex
Chemistry Iterative method Analytical chemistry Mass spectrometry Biochemistry Spectral line Evolutionary monte carlo Analytical Chemistry law.invention Computational physics Laser linewidth law Computer Science::Programming Languages Environmental Chemistry Constant (mathematics) Electron paramagnetic resonance Spectroscopy |
| Zdroj: | Analytica Chimica Acta. 265:191-200 |
| ISSN: | 0003-2670 |
| DOI: | 10.1016/0003-2670(92)85025-2 |
| Popis: | Three computer programs for the simulation and iterative least-squares fitting of high-resolution electron paramagnetic resonance (EPR) spectra are described. The program eprft assumes constant linewidths, the programs hffit and hffits allow for linewidth variations. The program eprft offers three minimization techniques: evolutionary Monte Carlo, simplex and Marquardt. Procedures for an automated analysis of EPR spectra are tested, using the combination of a search technique and iterative least-squares fitting. |
| Databáze: | OpenAIRE |
| Externí odkaz: |
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