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Updated: Jan 8, 2026

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Hacia la optimización completa de la espectroscopia automatizada de resonancia de doble electrón-electrón

Hugo Karas¹, Sergei Kuzin¹, Stefan Stoll²

¹Department of Chemistry and Applied Biosciences, ETH Zürich, Vladimir-Prelog-Weg 2, Zürich 8093, Switzerland. gjeschke@ethz.ch.

Physical chemistry chemical physics : PCCP

|December 12, 2025

Resumen

Desarrollamos un protocolo y software automatizados (autoDEER) para la espectroscopia de resonancia de doble electrón-electrón (DEER). Esto hace que las mediciones DEER sean más accesibles, confiables y reproducibles para analizar sistemas biológicos y de materiales.

Área de la Ciencia:

Biofísica
Ciencia de materiales
Espectroscopia

Sus antecedentes:

La resonancia de doble electrón-electrón (DEER) es crucial para determinar las distribuciones de distancia en materiales biológicos y sintéticos.
La configuración manual de DEER es compleja, requiere una experiencia y un tiempo considerables, lo que dificulta una aplicación más amplia y la reproducibilidad.

Objetivo del estudio:

Desarrollar un protocolo totalmente automatizable para la espectroscopia DEER nitróxido-nitróxido.
Mejorar la accesibilidad, confiabilidad y reproducibilidad de las mediciones DEER.
Presentar autoDEER, una solución de software para experimentos DEER automatizados.

Principales métodos:

Implementación de secuencias de pulsos optimizadas y técnicas avanzadas de procesamiento de datos.
Desarrollo de autoDEER, un software basado en Python compatible con varios espectrómetros.
Creación de un protocolo de botón para la inserción de muestras hasta la medición automatizada y el análisis de datos.

Principales resultados:

Demostró un protocolo y software de medición DEER totalmente automatizados (autoDEER).
Se obtuvieron resultados robustos y de aplicación general en diversas muestras biológicas.
Se mostró la capacidad de realizar experimentos de configuración e inferencia de distribución de distancias automáticamente.

Conclusiones:

El protocolo autoDEER mejora significativamente la accesibilidad y la reproducibilidad de la espectroscopia DEER.
Las mediciones DEER automatizadas son robustas y aplicables a diversas muestras de interés biológico.
Este avance facilita una mayor adopción de DEER para mediciones de distancia en la investigación científica.

Palabras clave:

espectroscopia DEER medición de distancia automatización software sistemas biológicos sistemas de materiales biofísica ciencia de materiales espectroscopia

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