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.
