Simulação de espectros de ressonância paramagnética eletrônica (RPE) através do programa NLSL Simulation of electron paramagnetic resonance (EPR) spectra using the non-linear least squares program NLSL
<abstract language="eng">EPR users often face the problem of extracting information from frequently low-resolution and complex EPR spectra. Simulation programs that provide a series of parameters, characteristic of the investigated system, have been used to achieve this goal. This wo...
| Main Authors: | , , , |
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| Format: | Article |
| Language: | English |
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Sociedade Brasileira de Química
2007-10-01
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| Series: | Química Nova |
| Subjects: | |
| Online Access: | http://www.scielo.br/scielo.php?script=sci_arttext&pid=S0100-40422007000500036 |
| _version_ | 1828841948261122048 |
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| author | Carlos Ernesto Garrido Salmon Diógenes de Sousa Neto Marcel Tabak Antonio José da Costa Filho |
| author_facet | Carlos Ernesto Garrido Salmon Diógenes de Sousa Neto Marcel Tabak Antonio José da Costa Filho |
| author_sort | Carlos Ernesto Garrido Salmon |
| collection | DOAJ |
| description | <abstract language="eng">EPR users often face the problem of extracting information from frequently low-resolution and complex EPR spectra. Simulation programs that provide a series of parameters, characteristic of the investigated system, have been used to achieve this goal. This work describes the general aspects of one of those programs, the NLSL program, used to fit EPR spectra applying a nonlinear least squares method. Several motion regimes of the probes are included in this computational tool, covering a broad range of spectral changes. The meanings of the different parameters and rotational diffusion models are discussed. The anisotropic case is also treated by including an orienting potential and order parameters. Some examples are presented in order to show its applicability in different systems. |
| first_indexed | 2024-12-12T20:13:20Z |
| format | Article |
| id | doaj.art-c154ad76982e430d8767ff7d9e30f048 |
| institution | Directory Open Access Journal |
| issn | 0100-4042 1678-7064 |
| language | English |
| last_indexed | 2024-12-12T20:13:20Z |
| publishDate | 2007-10-01 |
| publisher | Sociedade Brasileira de Química |
| record_format | Article |
| series | Química Nova |
| spelling | doaj.art-c154ad76982e430d8767ff7d9e30f0482022-12-22T00:13:27ZengSociedade Brasileira de QuímicaQuímica Nova0100-40421678-70642007-10-013051240124810.1590/S0100-40422007000500036Simulação de espectros de ressonância paramagnética eletrônica (RPE) através do programa NLSL Simulation of electron paramagnetic resonance (EPR) spectra using the non-linear least squares program NLSLCarlos Ernesto Garrido SalmonDiógenes de Sousa NetoMarcel TabakAntonio José da Costa Filho<abstract language="eng">EPR users often face the problem of extracting information from frequently low-resolution and complex EPR spectra. Simulation programs that provide a series of parameters, characteristic of the investigated system, have been used to achieve this goal. This work describes the general aspects of one of those programs, the NLSL program, used to fit EPR spectra applying a nonlinear least squares method. Several motion regimes of the probes are included in this computational tool, covering a broad range of spectral changes. The meanings of the different parameters and rotational diffusion models are discussed. The anisotropic case is also treated by including an orienting potential and order parameters. Some examples are presented in order to show its applicability in different systems.http://www.scielo.br/scielo.php?script=sci_arttext&pid=S0100-40422007000500036EPR simulationsslow motion regimeNLSL |
| spellingShingle | Carlos Ernesto Garrido Salmon Diógenes de Sousa Neto Marcel Tabak Antonio José da Costa Filho Simulação de espectros de ressonância paramagnética eletrônica (RPE) através do programa NLSL Simulation of electron paramagnetic resonance (EPR) spectra using the non-linear least squares program NLSL Química Nova EPR simulations slow motion regime NLSL |
| title | Simulação de espectros de ressonância paramagnética eletrônica (RPE) através do programa NLSL Simulation of electron paramagnetic resonance (EPR) spectra using the non-linear least squares program NLSL |
| title_full | Simulação de espectros de ressonância paramagnética eletrônica (RPE) através do programa NLSL Simulation of electron paramagnetic resonance (EPR) spectra using the non-linear least squares program NLSL |
| title_fullStr | Simulação de espectros de ressonância paramagnética eletrônica (RPE) através do programa NLSL Simulation of electron paramagnetic resonance (EPR) spectra using the non-linear least squares program NLSL |
| title_full_unstemmed | Simulação de espectros de ressonância paramagnética eletrônica (RPE) através do programa NLSL Simulation of electron paramagnetic resonance (EPR) spectra using the non-linear least squares program NLSL |
| title_short | Simulação de espectros de ressonância paramagnética eletrônica (RPE) através do programa NLSL Simulation of electron paramagnetic resonance (EPR) spectra using the non-linear least squares program NLSL |
| title_sort | simulacao de espectros de ressonancia paramagnetica eletronica rpe atraves do programa nlsl simulation of electron paramagnetic resonance epr spectra using the non linear least squares program nlsl |
| topic | EPR simulations slow motion regime NLSL |
| url | http://www.scielo.br/scielo.php?script=sci_arttext&pid=S0100-40422007000500036 |
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