DOI: 10.48420/25376464.v1
title: Spectroscopic characterisation data and analysis scripts for manuscript "I<sub>2</sub>BODIPY as a new photoswitchable spin label for orientation-resolved light-induced pulsed EPR dipolar spectroscopy exploiting magnetophotoselection effects"

description: Spectroscopic characterisation data and analysis scripts for manuscript "I<sub>2</sub>BODIPY as a new photoswitchable spin label for orientation-resolved light-induced pulsed EPR dipolar spectroscopy exploiting magnetophotoselection effects". Experimental and computational methods are described in the Supplementary Information of the manuscript. Manuscript DOI to be added after acceptance.Spectroscopic_characterisation &gt; UVVis - Absoprtion spectrum of molecule 1. &gt; Field_sweep - Echo-detected field sweep and simulation of the nitroxide EPR spectrum in molecule [1]. - 01_ESE_dark_50uM_60K_34GHz_At4_Vg30_n1.DSC, .DTA - Experimental data - Fitting_spectrum.m - Script to fit the experimental spectrum with a simulation using EasySpin. - expspectrum.txt, fitspectrum.txt - Experimental and fitted spectra. - bestvalues.txt - Fitted parameters. &gt; Relaxation - Inversion_recovery - Electron spin echo inversion-recovery data and fitting script. - Phase_memory - Electron spin echo phase-memory time data at different magnetic field values and fitting script. &gt; trEPR &gt; X_band &gt; I2BODIPY_peptide - TR_BDPDVR8_long_PH - Experimental data of molecule 1 recorded with the laser linearly polarised horizontally. - TR_BDPDVR8_long_PV - Experimental data of molecule 1 recorded with the laser linearly polarised vertically. - Sim_TREPR- Script to simulate the experimental isotropic spectrum using EasySpin. - PH_fieldcorr - Spectrum of molecule [1] recorded with the laser linearly polarised horizontally extracted at the maximum of the triplet signal, corrected by the field drift of the spectrometer. - PV_fiedcorr - Spectrum of molecule [1] recorded with the laser linearly polarised vertically extracted at the maximum of the triplet signal, corrected by the field drift of the spectrometer. - I2BODIPYpep_Sim.eot - Fitting parameters for both spectra with magnetophotoselection and magnetophotoselection-free for TESEO for molecule 1. &gt; Isolated_I2BODIPY - 01_TREPR80KBDP_PH - Experimental data of I2BODIPY recorded with the laser polarised horizontally. - 03_TREPR80KBDP_PV - Experimental data of I2BODIPY recorded with the laser polarised vertically. - Fitting_TREPR.m - Script to perform the fitting of the experimental isotropic spectrum of I2BODIPY and to simulate the data obtained with polarised light with EasySpin. - tdmfit.m - function needed for eventual fitting of the data with polarised light. - I2BODIPY_Sim.eot - Fitting parameters for both spectra with magnetophotoselection and magnetophotoselection-free for TESEO for I2BODIPY. - ph_I2BODIPY_fieldcorr - Spectrum of I2BODIPY recorded with the laser linearly polarised horizontally extracted at the maximum of the triplet signal, corrected by the field drift of the spectrometer. - ph_I2BODIPY_fieldcorr - Spectrum of I2BODIPY recorded with the laser linearly polarised vertically extracted at the maximum of the triplet signal, corrected by the field drift of the spectrometer.<br> &gt; Q_band - 60_trEPRH_50uM_60K_34GHz_At20_Vg60_n400 - Experimental data recorded with the laser linearly polarised horizontally. - 71_trEPRV_50uM_60K_34GHz_At20_Vg60_n400 - Experimental data recorded with the laser linearly polarised vertically. - Fitting_spectrum.m - Script to fit the experimental isotropic spectrum with a simulation using EasySpin. - Isotropic_expspectrum.txt, Isotropic_fitspectrum.txt - Experimental and fitted isotropic spectra. - Isotropic_bestvalues.txt - Fitted parameters.<br><br><br>