Examples overview

Here is a collection of examples for the use of EasySpin, divided into several categories. They are an excellent starting point for writing your own code.

The examples are organized in the following groups:

Examples list
Data analysis
adaptiveaverage Signal averaging using the EWRLS adaptive filter method
deadtime ESEEM dead time correction with ctafft()
denoise Various methods for de-noising spectral data

ENDOR simulations
endorperturb ENDOR simulations: matrix diagonalization vs perturbation theory
endorseparate 1H ENDOR, summed and separate output
endorsimple 1H ENDOR of a powder
excitew ENDOR excitation widths and orientation selectivity
manynuclei Orientation-selective ENDOR of many protons
mn_cluster_ps2 ENDOR of the tetranuclear Mn cluster in photosystem II (S2 state)
oripreselect Speed-up of ENDOR simulations using orientation pre-selection
oripreselect2 Speed-up of ENDOR simulations using orientation pre-selection
oriselection ENDOR orientation selection in a powder
userpreselect User-supplied orientation pre-selection

Least-squares fitting
basicfit Basic example of spectral fitting using EasySpin
curry_fit Fitting magnetic susceptibility curve
fit_multifreq Using a custom function for globally fitting multiple EPR spectra
fittarget Fitting the spectrum vs fitting its integral
globallocal Genetic algorithm combined with local simplex search
multicomponents Fitting a multi-component spectrum
pentacenefit Fitting the spectrum of pentacene anion radical
twocompfit Fitting a two-component spectrum
userfun_esfitalgorithm Using esfit for non-EasySpin model functions

Isotropic cw EPR simulations
biarylradical Bridged biaryl cation radical (1000s of lines)
biphenyl Biphenyl radical anion
cobalttrimer Cobalt trimer
fast_fnb Parafluoronitrobenzene (multinuclear system), fast-motional regime
fremysalt Fremy's salt (PADS), motional narrowing
isotopemix Simple isotope mixture
naphthalene Naphthalene radical anion and cation
nitroxide_ftcorr Nitroxide radical, various correlation times
pentacene Pentacene radical anion and cation
phenalenyl Phenalenyl radical anion, including 13C satellite lines
phenalenyl_manual Phenalenyl radical anion, including 13C satellite lines
trityl_13c_satellites Isotropic spectrum of trityl radical including 13C satellite lines

Magnetometry
cobaltdimer_magnetization Magnetization curve of a cobald dimer complex (crystal)
curry_curie_law Susceptibility for S=1/2 using curry and explicit Curie law
effectivemagneticmoment Comparison of magnetic moment and effective magnetic moment
magnetization_tempdep Temperature-dependence of magnetization
squid_basic Temperature dependence of magnetic moment and susceptibility
squid_twospins Temperature dependence of magnetic moment and susceptibility
susceptibility Temperature dependence of magnetic susceptibility

Spin-polarized systems
quartet_PDITEMPO Photoexcited quartet state
quintet_anthracenebisnitroxide Excited quintet state EPR of nitroxide-anthracene-nitroxide
scpp_P3HTPCBM Spin-correlated P3HTÿ+ and PCBMÿ- polaron pair
scrp_PSI_multifreq Spin Correlated Radical Pair
scrp_TTFANIPI Spin Correlated Radical Pair
scrp_photoselection Photoselection effects on spin-correlated radical pair spectrum
scrp_spinpolarized_precursors Spin-correlated radical pairs with different precursors
scrp_spinpolarized_transitions Spin-correlated radical pairs with different exchange and
triplet_C60fullerene Exited triplet state EPR of C60 fullerene
triplet_crystal_spinpolarized Single-crystal spectra of inter-system crossing spin-polarized triplet
triplet_doublet_coupled
triplet_photoselection Photoselection for spin-polarized triplet EPR spectrum
triplet_photoselection_isounpol Comparison of triplet spectrum obtained by photoexcitation with
triplet_photoselection_oriplot Photoselection for spin-polarized triplet EPR spectrum
triplet_photoselection_perppariso EPR spectrum of triplet photoexcited with linearly polarized light
triplet_recombination Time-resolved EPR spectrum of recombination triplet in photosystem II
triplet_spinpolarized Powder spectrum of spin-polarized triplet (simple)
triplet_zerofieldbasis_axialzfs Powder spectrum of spin-polarized triplet with axial ZFS
tripletpair_singletfission Triplet state and pair of strongly-exchange coupled

Pulse EPR simulations (evolve)
deer_simple DEER from a simple system with two spins-1/2 (powder)
pulsprof Excitation profile of a mw pulse
threepeseem Manual simulation of three-pulse ESEEM (density matrix)
twopecho Simulation of a two-pulse echo using the density matrix
twopeseem Manual two-pulse ESEEM simulation (density matrix)

Pulse EPR simulations (saffron)
custom_2p_echo Two-pulse echo transient using chirp pulses (saffron)
custom_3p Three-pulse ESEEM sequence with user-defined sequence
custom_3p_transient_detection Three-pulse ESEEM sequence with user-defined sequence
custom_3pecho_withPhasecycling Three-pulse echo with phasecycling (saffron)
custom_echo_indirectdimensions Two-pulse echo using chirp pulses (saffron)
custom_hyscore HYSCORE with non-ideal pulses
hh_threepulse Three-pulse ESEEM of two 1H nuclei (saffron)
hyscoresimple HYSCORE of S=1/2 with a 14N nucleus (saffron)
n14_twopulse Two-pulse ESEEM of a 14N nucleus (saffron)
orisel2p Orientation-selective three-pulse ESEEM (saffron)

Pulse shaping etc.
Downconversion Digital downconversion and quadrature detection for a real input signal
IQupconversion Upconversion of an IQ signal to an intermediate frequency (IF)
ResonatorBandwidthCompensation Resonator bandwidth compensation by chirp rate adaptation
ResonatorSimulation Illustration of the effect of the resonator on pulse shapes and pulse
SSBupconversion Single sideband upconversion with upsampling
TransmitterNonlinearity Illustration of amplitude compression and compensation for transmitter
chirpechopulses WURST chirp pi/2 and pi pulses
higherordersechpulses First order sech/tanh and higher order sech inversion pulses
sechtanhinversionpulse Comparison of excitation profiles of a rectangular and sech/tanh pulse

Pulse EPR simulations (spidyan)
adiabatic_passage Spin trajectory during adiabatic passage (spidyan)
advanced_options Advanced options for spindynamics (spidyan)
inversion_pulses Spin trajectories with three different inversion pulses (spidyan)
moving_pulses Moving a pulse with Exp.Dim (spidyan)
multidimensional_experiments Setting up indirect dimensions (spidyan)
populationtransfer Enhancement of central transition in a S = 3/2 system (spidyan)
rabi_oscillation Rabi oscillation (spidyan)
relaxation Relaxation (spidyan)
resonatorlimitations Resonator limitations and compensation (spidyan)
spin_selective_excitation Selective excitation of two spins with identical resonance frequency (spidyan)
spinecho_gaussianline Spin echo of a Gaussian line (spidyan)
spinecho_nitroxide Spin echo of a nitroxide using spidyan (spidyan)

Slow-motion cw EPR simulations
cupc Slow-motion spectrum of copper phthalocyanine in sulfuric acid
nitroxide_basic Simple slow-motional cw EPR spectrum simulation of a nitroxide radical
nitroxide_frq Frequency dependence of nitroxide slow-motional spectra
nitroxide_potential Nitroxide slow-motional cw EPR spectrum with an orientational potential
nitroxide_tcorr Correlation time dependence of a nitroxide spectrum
orderparameter Calculate order parameter S(2,0)
orientpotential Effect of orientational potential on slow-motion an rigid-limit EPR spectra
rhombicdiffusion Comparison between fast- and slow-motion simulation algorithms
slow_fast Comparison between fast- and slow-motion simulation algorithms
tempone Slow-motional EPR spectrum of TEMPONE
tumbling Effect of tumbling on EPR spectrum of axial g tensor
xchange Effect of Heisenberg exchange in a nitroxide sample

Solid-state cw EPR simulations
broaden Line broadening models for cw EPR spectra
chromium_iii Cr(III) at Q band
copper_nitrogens Cu2+ with four imidazole nitrogens
copper_sxq A Cu(II) complex at S, X and Q band
crystal_sites Single-crystal spectra with separate output of site spectra
crystalroadmap Resonance roadmap from single-crystal rotation
crystalrotation Single-crystal spectra with sample rotation
cuedta Mixture of two copper-EDTA complexes
cumnt2 L-band single-crystal EPR spectrum of a Cu(II) complex
dstrain_corr Demonstration of correlated D-E strain
eespins Two coupled electrons
freq_vs_field_sweeps Comparison of field sweep and frequency sweep cw EPR
freqsweep Basic frequency-swept EPR spectrum
gd_transitions Gd complex: individual transitions
gstrain Effect of g strain at various mw frequencies
inhomogeneous How to use custom inhomogeneous distributions
iron_highspin High-spin Fe(III), X band CW EPR
matrixperturb Matrix diagonalization vs perturbation theory
mn_strain Mn(II) at X band with D strain
partial_order_function Partial ordering using custom function
partial_order_simple A partially oriented Cu(II) complex
photosystem2_oec EPR spectrum of the S2 state of the oxygen evolving complex
temp Temperature effects for cw EPR
trifluormethyl CF3 radical in gas matrix at low temperature
triplet_halffieldintensity Triplet half-field transition and D strain
triplet_naphthalene Photo-excited triplet state of naphthalene
triplet_triphenylbenzene Ground-state triplet of triphenylbenzene di-anion

EPR spectra from MD trajectories
cardamom_brownian_diffusion Simulate a motional cw EPR spectrum using cardamom and chili
cardamom_jump Simulate a cw EPR spectrum using a jump model between 3 states with
cardamom_md_direct_nitroxide Simulation of a cw EPR spectrum using a molecular dynamics trajectory of
cardamom_restricted_diffusion Simulate a cw EPR spectrum with an orientational potential using cardamom
trajectories_diffusion Trajectories of stochastic rotational diffusion
trajectories_diffusion_userpot Trajectories of stochastic rotational diffusion
trajectories_jump Trajectories of Markovian jumps between discrete states
trajectories_local_global Trajectories of coupled stochastic rotational diffusion

Other examples
chemicalexchange_norris Multi-site chemical exchange
cwmultiphoton Cw EPR as a multiphoton experiment
deer_simulation Simulate a 4-pulse DEER signal
hamsymmdemo Hamiltonian symmetry using hamsymm()
overmodulation Effect of modulation amplitude on the line shape in cw EPR
resonatorcoupling Tuning picture of a cw EPR spectrometer
rotationplane Compute a set orientations in a plane
spinopxyz Quick way to compute spin matrices by hand
terbium EPR resonance fields of a Tb(IV) system, animated
zfs_strain_distribution Plot of (D,E) distribution given by D, DStrain and DStainCorr