Spectroscopic characterisation data and analysis scripts for manuscript "I₂BODIPY as a new photoswitchable spin label for orientation-resolved light-induced pulsed EPR dipolar spectroscopy exploiting magnetophotoselection effects"

<p dir="ltr">Spectroscopic characterisation data and analysis scripts for manuscript "I₂BODIPY 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.</p><p dir="ltr">Spectroscopic_characterisation</p><p dir="ltr"> > UVVis - Absoprtion spectrum of molecule 1.</p><p dir="ltr"> > Field_sweep - Echo-detected field sweep and simulation of the nitroxide EPR spectrum in molecule [1].</p><p dir="ltr"> - 01_ESE_dark_50uM_60K_34GHz_At4_Vg30_n1.DSC, .DTA - Experimental data</p><p dir="ltr"> - Fitting_spectrum.m - Script to fit the experimental spectrum with a simulation using EasySpin.</p><p dir="ltr"> - expspectrum.txt, fitspectrum.txt - Experimental and fitted spectra.</p><p dir="ltr"> - bestvalues.txt - Fitted parameters.</p><p dir="ltr"> > Relaxation</p><p dir="ltr"> - Inversion_recovery - Electron spin echo inversion-recovery data and fitting script.</p><p dir="ltr"> - Phase_memory - Electron spin echo phase-memory time data at different magnetic field values and fitting script.</p><p dir="ltr"> > trEPR</p><p dir="ltr"> > X_band</p><p dir="ltr"> > I2BODIPY_peptide</p><p dir="ltr"> - TR_BDPDVR8_long_PH - Experimental data of molecule 1 recorded with the laser linearly polarised horizontally.</p><p dir="ltr"> - TR_BDPDVR8_long_PV - Experimental data of molecule 1 recorded with the laser linearly polarised vertically.</p><p dir="ltr"> - Sim_TREPR- Script to simulate the experimental isotropic spectrum using EasySpin.</p><p dir="ltr"> - 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.</p><p dir="ltr"> - 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.</p><p dir="ltr"> - I2BODIPYpep_Sim.eot - Fitting parameters for both spectra with magnetophotoselection and magnetophotoselection-free for TESEO for molecule 1.</p><p dir="ltr"> > Isolated_I2BODIPY</p><p dir="ltr"> - 01_TREPR80KBDP_PH - Experimental data of I2BODIPY recorded with the laser polarised horizontally.</p><p dir="ltr"> - 03_TREPR80KBDP_PV - Experimental data of I2BODIPY recorded with the laser polarised vertically.</p><p dir="ltr"> - 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.</p><p dir="ltr"> - tdmfit.m - function needed for eventual fitting of the data with polarised light.</p><p dir="ltr"> - I2BODIPY_Sim.eot - Fitting parameters for both spectra with magnetophotoselection and magnetophotoselection-free for TESEO for I2BODIPY.</p><p dir="ltr"> - 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.</p><p dir="ltr"> - 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.</p><p><br></p><p dir="ltr"> > Q_band</p><p dir="ltr"> - 60_trEPRH_50uM_60K_34GHz_At20_Vg60_n400 - Experimental data recorded with the laser linearly polarised horizontally.</p><p dir="ltr"> - 71_trEPRV_50uM_60K_34GHz_At20_Vg60_n400 - Experimental data recorded with the laser linearly polarised vertically.</p><p dir="ltr"> - Fitting_spectrum.m - Script to fit the experimental isotropic spectrum with a simulation using EasySpin.</p><p dir="ltr"> - Isotropic_expspectrum.txt, Isotropic_fitspectrum.txt - Experimental and fitted isotropic spectra.</p><p dir="ltr"> - Isotropic_bestvalues.txt - Fitted parameters.</p><p><br></p><p><br></p><p dir="ltr"><br></p>