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"

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.Spectroscopic_characterisation> UVVis - Absoprtion spectrum of molecule 1.> 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.> 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.> trEPR> X_band> 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.> 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.> 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.