fit_vbo_xps 実行例

help出力 fit_vbo_xps.py --help

usage: fit_vbo_xps.py [-h] --film FILM --substrate SUBSTRATE --mix MIX
                      [--sheet SHEET] [--x-col X_COL] [--y-col Y_COL]
                      [--fit-xmin FIT_XMIN] [--fit-xmax FIT_XMAX]
                      [--ref-xmin REF_XMIN] [--ref-xmax REF_XMAX]
                      [--shift-film0 SHIFT_FILM0] [--shift-sub0 SHIFT_SUB0]
                      [--shift-limit SHIFT_LIMIT] [--bg-order {0,1,2}]
                      [--outside-fill OUTSIDE_FILL] [--amp-film0 AMP_FILM0]
                      [--amp-sub0 AMP_SUB0] [--amp-min AMP_MIN]
                      [--amp-max AMP_MAX] [--bg0 BG0] [--bg1 BG1] [--bg2 BG2]
                      [--loss {linear,soft_l1,logcosh}] [--f-scale F_SCALE]
                      [--loss-on-log {0,1}] [--max-iter MAX_ITER]
                      [--max-nfev MAX_NFEV] [--xatol XATOL] [--fatol FATOL]
                      [--penalty PENALTY] [--print-every PRINT_EVERY]
                      [--norm-mode {max,minmax,area}]
                      [--vbm-film-ref VBM_FILM_REF]
                      [--vbm-sub-ref VBM_SUB_REF] [--output-stem OUTPUT_STEM]
                      [--save {0,1}] [--show {0,1}] [--verbose {0,1}]

Fit mixed XPS valence-band spectrum with film/substrate references.

options:
  -h, --help            show this help message and exit
  --film FILM           film-only reference spectrum xlsx/xlsm/csv
  --substrate SUBSTRATE
                        substrate-only reference spectrum xlsx/xlsm/csv
  --mix MIX             film/substrate mixed spectrum xlsx/xlsm/csv
  --sheet SHEET         sheet name or zero-based sheet index [default: 0]
  --x-col X_COL         zero-based x column [default: 0]
  --y-col Y_COL         zero-based intensity column [default: 2; supplied
                        files: deconvoluted data]
  --fit-xmin FIT_XMIN   minimum x for fitting
  --fit-xmax FIT_XMAX   maximum x for fitting
  --ref-xmin REF_XMIN   minimum x retained in references
  --ref-xmax REF_XMAX   maximum x retained in references
  --shift-film0 SHIFT_FILM0
                        initial film energy shift
  --shift-sub0 SHIFT_SUB0
                        initial substrate energy shift
  --shift-limit SHIFT_LIMIT
                        absolute bound for each energy shift [eV]
  --bg-order {0,1,2}    polynomial background order
  --outside-fill OUTSIDE_FILL
                        interpolation value outside reference range
  --amp-film0 AMP_FILM0
                        initial film amplitude
  --amp-sub0 AMP_SUB0   initial substrate amplitude
  --amp-min AMP_MIN     minimum positive amplitude; enforced by penalty
  --amp-max AMP_MAX     maximum positive amplitude; enforced by penalty
  --bg0 BG0             initial constant background
  --bg1 BG1             initial linear background coefficient
  --bg2 BG2             initial quadratic background coefficient
  --loss {linear,soft_l1,logcosh}
                        objective loss for Nelder-Mead
  --f-scale F_SCALE     robust loss scale
  --loss-on-log {0,1}   fit log intensity ratio instead of linear residual
  --max-iter MAX_ITER   maximum Nelder-Mead iterations
  --max-nfev MAX_NFEV   maximum function evaluations
  --xatol XATOL         Nelder-Mead x tolerance
  --fatol FATOL         Nelder-Mead objective tolerance
  --penalty PENALTY     soft-bound penalty strength
  --print-every PRINT_EVERY
                        print Nelder-Mead convergence every N callback
                        iterations; 0 disables
  --norm-mode {max,minmax,area}
                        normalization for input comparison plot
  --vbm-film-ref VBM_FILM_REF
                        VBM of film reference on the same x axis
  --vbm-sub-ref VBM_SUB_REF
                        VBM of substrate reference on the same x axis
  --output-stem OUTPUT_STEM
                        output file stem
  --save {0,1}          save png plot
  --show {0,1}          show plot window
  --verbose {0,1}       scipy optimizer verbose output

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