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Quick_reference.md

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Workflow

  • Calc (XPS/XAS, PE, Elem)
    • Sim
    • Data (phi, CLAM2, KE/eV, BE/eV, PE/eV)
      • Check (CLAM2, exp)
        • Eck
      • Photo (TEY, TFY)
      • Graph (chem, elem, ana, exp, comp, auto, cali, noise, debug, norm, diff, cked, edge, lcmb, vms)
        • Exp
        • Norm
          • Graph_Norm
            • Fit_Norm (exp)
              • Exp_Fit_Norm
        • Diff
        • Edge
          • Graph_Edge
            • Fit_Edge (exp)
              • Exp_Fit_Edge
        • Lcmb
          • Graph_Lmcb
            • Fit_Lmcb (exp)
              • Exp_Fit_Lmcb
        • Fit (lmfit, ana, exp)
          • Pyt
          • Exp_Fit
          • Cmp
          • Ana
            • Rto

Data template

Technique Trigger in A1 Queries Graph x-axis Fitting
PES KE/eV PE & elements BE & KE Yes in BE scale
XPS BE/eV PE & elements BE & KE Yes in BE scale
XAS PE/eV Elements PE Yes in PE scale
Grating scan GE/eV Gap/1st har.& e PE No
AES AE/eV Elements EE & dN/dE No
RGA QE/eV NA Mas Yes in mass
Manual scan ME/eV NA Position Yes in x
Histogram HE/eV NA Position Yes in x
Photodiode FE/eV Gap/1st har. PE No

Command

Command Cell Sheet Outcome
chem C10 Graph, Cmp display chemical shifts
elem C10 Graph input elements
intp A1 Data interpolate data by B1
ana C10 Graph update fit sheet
exp A1 Graph, Check, Cmp export data with E/eV name
expo A1 Graph, Check, Cmp export data for origin
expk A1 Graph export data with KE/eV in kinetic energy scale
comp D1 Graph compare data
auto A1 Graph, Cmp calibrate offset and multiple factors
cali A1 Graph calibrate C1s and Au4f
noise(n) A1 Graph denoise
ana D4 Fit summarize fit sheets
ana A1 ana summarize ana sheets to rto sheet
norm, diff A1 Graph normalize data
cked A1 Graph normalize data by gold C K data
edge A1 Graph edge correction
lmcb A1 Graph linear combination
vms A1 Graph export vamas (iso) format
phi A2 Data convert phi csv format to Excel
simulation A1 Data simulate spectrum
lmfit D1 Fit export python script for lmfit

Background

BG A1 B1 C1
Shirley BG sh ab/bg
Tougaard BG to bg
Polynomial BG po ab/bg
Polynomial Normal BG po no ab/bg
Polynomial Shirley BG po sh ab/bg
Polynomial Tougaard BG po to bg
Polynomial Edge BG po ed ab/bg
Polynomial AsLS BG po as ab/bg
Slope Shirley BG sl sh ab/bg
Shirley Iterated BG sh it bg
Shirley Peak BG sh pe abg
Arctan BG ar ab/bg
Erf BG er ab/bg
Victoreen BG vi ab/bg
Double Exponential BG do ab/bg
Lognormal lo ab/bg
Sigmoid fit + spline BG si fi
Sigmoid convoluted fit si co fi
Double Sigmoid fit do si fit
User-defined function ud fit
SAXS sa fit
CK (C K edge on Arctan BG) ck

Peak shape (new version after 8.47)

Syntax Shape G/L Option a Option b #par Ref.
G Gaussian 0 3
GL Pseudo Voigt 0-1 4 G + L with the same FWHM
TGL Skewed Pseudo Voigt 0-1 skew 5 G + L with the same FWHM
TG Skewed Gaussian 0 skew 4
EG Exponential Gaussian 0 skew 4
LN Lognormal 0 skew 4
L Lorentzian 1 3
SL Split Lorentzian 1 4 two FWHM
F Breit Wigner Fano 1 skew 4
DS Doniac Sunjic 1 skew 4
DSL Doniac Sunjic Lorentzian 1 skew 4

Peak shape (old version before 8.46)

Syntax Shape Option a Option b #par Ref.
G (0) Gaussian 3
DB G (0) Double Gaussian 4 Fityk
EMG Exponentially Modified Gaussian Distortion para. 4 Fityk
L (1) Lorentzian 3
DS L (1) Doniac-Sunjic x L Asymmetric para. 5 CasaXPS
DB L (1) Double Lorentzian 4 AAnalyzer
PEA Pearson VII Skewness 4 Fityk
SGL, PGL (0-1) G + L, G x L (pseudo-Voigt) 5 Unifit,CasaXPS
ASGL, APGL Asymmetric V, Double Voigt 5 doi
ESGL, EPGL Exponential blended Voigt Exponential decay parameters 5 CasaXPS
DS SGL, DS PGL DS x L blended V Asymmetric parameter Ratio DSL:V 6 CasaXPS
_UG SGL, UG PGL_ Ulrik Gelius blended Voigt Asymmetric parameter a Asymmetric parameter b 6 CasaXPS
_DSV SGL, DSV PGL_ DS x Voigt blended Voigt Asymmetric parameter Ratio DSV:V 6 CasaXPS
_TSGL_ Exponential blend SGL (MultiPak) Tail scale Tail length at half max 6 MultiPak
GL (0 < shape < 1) G + L with the same FWHM (MultiPak) 4 MultiPak, Eq. to SGL
MSGL Asymmetric Voigt Asymmetric parameter Sigmoid-center translation 6 doi
CGL Numerical convolution G x L 4 doi
F Fano profile 4 doi
FG F x G 5
LOGN Log normal Mean (μ) 4

Optimization mode of fittings

Cell in Fit sheet Syntax or Font style Optimization
BE, FWHM, Ampl, Shape, Options Figures with Bold Constraints
A14 Solve chi^2* Least chi square
A14 Solve Abbe Abbe criteria
A10 (EF fit) Solve FD without Italic Least chi square
A10 (EF fit) Solve FD with Italic Abbe criteria
A11 (EF fit) Solve GC without bold Gaussian convolution after FD + polynomial BG
A11 (EF fit) Solve GC with bold FD + Polynomial BG first, Gaussian convolution together with FD + poly BG

Calibrations in offset/multiple factors

A1 cell syntax in Graph sheet Offset factor Multiple factor
auto0 Set to 0 Set to 1
auto or auto1 First point to be zero End point to be unity
auto10 Zero at point 10 from start point Unity at point 10 from end point
auto(1,10) Zero from point 1 to 10 from start point Unity from point 1 to 10 from end point
auto[100:101,200:201] Zero in BE range between 100 and 101 eV Unity in BE range between 200 and 201 eV
automax / autowf Zero at the lower side of a point of data Unity at max intensity point of data
autop Syntax previously done Syntax previously done
auto{284.6} BE at max. intensity to be calibrated in 284.6 eV NA (BE calibration by Charging factor)
auto'-7.8' Charging correction at -7.8 eV for all spectra NA (this is based on C1s BE calibration)
offset10 Offset spectra for water fall plot NA

List of element groups to be identified

Syntax Group Elements to be analyzed
AL Alkali metals Na,K,Rb,Cs
EA Alkaline Earth metals Be,Mg,Ca,Sr,Ba,Ra
TM Transition metals 3d + 4d + 5d transition metals
3d 3d transition metals Sc,Ti,V,Cr,Mn,Fe,Co,Ni,Cu,Zn
4d 4d transition metals Y,Zr,Nb,Mo,Tc,Ru,Rh,Pd,Ag,Cd
5f 5d transition metals Lu,Hf,Ta,W,Re,Os,Ir,Pt,Au,Hg
SM Semi-metals B,Si,Ge,As,Sb,Te
NM Non-metals C,N,O,P,S,Se
BM Basic metals Al,Ga,In,Sn,Tl,Pb,Bi
HA Halogens F,Cl,Br,I,At
NG Noble gases Ne,Ar,Kr,Xe,Rn
RM Rare metals La,Ce,Nd,Sm,Eu,Gd,Tb,Er,Tm,Yb,Th,U
LA Lanthanide La,Ce,Nd,Sm,Eu,Gd,Tb,Er,Tm,Yb
AC Actinides Th,U

Advanced syntax templates in the sheets

Purpose Sheet Cells Formula Reference cell Calibrated #1 Calibrated #2
Extra photons Graph C2 ;100;200;333 eV
Specific scans Graph B8 [1,2-4]
Amp ratio Fit D14- (4;1;3) (4; 1; 3)
BE diff Fit D15- [3.5;n3.5] [ 3.5; n3.5]

Note1: “n” represents negative shift from reference.

Note2: Empty cells between brackets does not effect to the constraints.

List of Peak area

Name Usage Description Factors to be effective
P. Area Chemical state analysis Peak area calculated with analytical formula and without any factors Amplitude, FWHM
S. Area Quantification of elements under the same condition Peak area normalized with atomic sensitivity factor based on photo-ionization cross-section Amplitude, FWHM, PE, Sensitivity based on element specified in the Graph sheet
N. Area Quantification of elements under the various measurement conditions Peak area calculated in "S. Area" plus normalized with empirically calculated factors at BL CLAM2 including XPS mean-free path of photoelectrons, transmission function of electron energy analyzer based on pass energy, grating efficiency Amplitude, FWHM, PE, KE, Sensitivity, CAE, Grating, MFP factor, a & b specified in the Fit sheet based on formalism from CasaXPS

T.I./S.I./N.I. are numerically integrated areas with Trapezoidal rule applied to each corresponding area shown above.