LITTER_orientation_independent_analysis.zip (5.14 MB)

LITTER orientation-independent analysis scripts and metadata for manuscript "Conformational information from orientationally selective Light-Induced Triplet–Triplet Electron Resonance spectroscopy"

dataset

posted on 2023-04-17, 15:31 authored by Arnau BertranArnau Bertran

LITTER_orientation_independent_analysis.zip - Scripts and metadata for the orientational averaging and orientation-independent analysis of the LITTER data presented in the manuscript "Conformational information from orientationally selective Light-Induced Triplet–Triplet Electron Resonance spectroscopy", for molecules [1], [2], [3] and [4]. Experimental and computational methods are described in the METHODS section of the manuscript. DOI of the manuscript to be added after acceptance.

Contents:

> Averaged_trace - Orientational averaging of experimental LITTER traces.

- LITTER_avg.DTA - Trace resulting from the average of the traces measured at different field values, weighted by the corresponding intensities of the porphyrin triplet ESR spectrum at those field positions.

- LITTER_avg_CDA.zip - Metadata and results from the analysis of the averaged trace using Comparative Deer Analyzer in DeerAnalysis2022.

> Individual_traces - Orientation-independent analysis of individual LITTER traces by DeerAnalysis2022 and Comparative Deer Analyzer.