Towards fully optimised and automated ESR spectroscopy.

Jean-Baptiste VerstraeteJonathan R J YongDavid L Goodwin William K Myers Mohammadali Foroozandeh

Published in: Chemical communications (Cambridge, England) (2022)

To address the problems of instrumental imperfection and time-consuming experimental setup in electron spin resonance (ESR), we present ESR-POISE, a user-friendly software package for fully automated and fast on-the-fly optimisation and acquisition of ESR experiments. This open-source package interfaces with Bruker's Xepr software and allows scientists to run user-defined optimisations.

Keyphrases

estrogen receptor
machine learning
deep learning
high throughput
single molecule
mental health
data analysis
density functional theory
energy transfer
mass spectrometry
quantum dots
transition metal