diff --git a/.gitignore b/.gitignore index 3f8cd6a5..de32d7ea 100644 --- a/.gitignore +++ b/.gitignore @@ -203,6 +203,7 @@ cython_debug/ !examples/vms/vms_txt_export.txt !tests/data/scienta_txt/Ag_*.txt !tests/data/vms_txt_export/vms_txt_export.txt +!tests/data/vms_analysis/FeO_analyzed_lineshapes_cols.txt build/ .python-version diff --git a/scripts/regenerate_ref_nxs_files.sh b/scripts/regenerate_ref_nxs_files.sh index 89a19142..a66dc7ed 100644 --- a/scripts/regenerate_ref_nxs_files.sh +++ b/scripts/regenerate_ref_nxs_files.sh @@ -74,6 +74,13 @@ function update_vms_txt_export_ref { cd .. } +function update_vms_analysis_ref { + cd vms_analysis/ + echo "Update Vamas data anaylsis export reference" + dataconverter dataconverter FeO* eln.yaml --reader $READER --nxdl $NXDL --ignore-undocumented --output vms_analysis.nxs + cd .. +} + project_dir=$(dirname $(dirname $(realpath $0))) cd $project_dir/tests/data @@ -86,4 +93,5 @@ update_specs_xml_ref update_specs_xy_ref update_vms_irregular_ref update_vms_regular_ref -update_vms_txt_export_ref \ No newline at end of file +update_vms_txt_export_ref +update_vms_analysis_ref \ No newline at end of file diff --git a/src/pynxtools_xps/models/backgrounds.py b/src/pynxtools_xps/models/backgrounds.py index 401051fd..c2ee71a0 100644 --- a/src/pynxtools_xps/models/backgrounds.py +++ b/src/pynxtools_xps/models/backgrounds.py @@ -26,7 +26,7 @@ class LinearBackground: """Linear background model for XPS spectra that connects the first and last points in the y array.""" - def __init__(self): + def __init__(self, *args): """ Initialize the linear background model without predefined parameters. The slope and intercept will be calculated based on the input data. @@ -76,7 +76,7 @@ def formula(self) -> str: class StepUp: """Step Up background model for XPS spectra, based on the complementary error function.""" - def __init__(self, a0: float, a1: float, a2: float, a3: float): + def __init__(self, a0: float, a1: float, a2: float, a3: float, *args): """ Initialize the Step Up background model without predefined parameters. """ @@ -122,7 +122,7 @@ def formula(self) -> str: class StepDown: """Step Down background model for XPS spectra, the reflection of Step Up around the edge position.""" - def __init__(self, a0: float, a1: float, a2: float, a3: float): + def __init__(self, a0: float, a1: float, a2: float, a3: float, *args): """ Initialize the Step Up background model without predefined parameters. """ @@ -176,7 +176,7 @@ class Shirley: tolerance and maximum iterations. """ - def __init__(self) -> None: + def __init__(self, *args) -> None: """Initialize the Shirley background subtraction object.""" pass @@ -288,7 +288,7 @@ class TougaardU3: C (float): Shape parameter that determines the background curvature. """ - def __init__(self, E0: float, A: float, C: float): + def __init__(self, E0: float, A: float, C: float, *args): """ Initialize the U3 Tougaard model with the required parameters. @@ -343,7 +343,9 @@ def __repr__(self) -> str: class TougaardU4: """U4 Tougaard background model for XPS spectra.""" - def __init__(self, B: float, C: float, D: float, Eg: float, temp: float = 300.0): + def __init__( + self, B: float, C: float, D: float, Eg: float, temp: float = 300.0, *args + ): """ Initialize the U4 Tougaard model with the required parameters. diff --git a/src/pynxtools_xps/vms/casa_data_model.py b/src/pynxtools_xps/vms/casa_data_model.py index d260428f..851fd0d6 100644 --- a/src/pynxtools_xps/vms/casa_data_model.py +++ b/src/pynxtools_xps/vms/casa_data_model.py @@ -386,15 +386,17 @@ def calculate_background(self, x: np.ndarray, y: np.ndarray): "Shirley": Shirley, "Step Up": StepUp, "Step Down": StepDown, + "U 2 Tougaard": TougaardU3, "U 3 Tougaard": TougaardU3, "U 4 Tougaard": TougaardU4, } - leading_letters, _ = split_after_letters(self.bg_type) - background_params = [float(param) for param in self.cross_section] + background_params = [ + float(param) for param in self.cross_section if float(param) + ] try: - background_class = backgrounds[leading_letters] + background_class = backgrounds[self.bg_type] try: background = background_class(*background_params) diff --git a/tests/data/vms_analysis/FeO_analyzed.vms b/tests/data/vms_analysis/FeO_analyzed.vms new file mode 100644 index 00000000..130d8d44 --- /dev/null +++ b/tests/data/vms_analysis/FeO_analyzed.vms @@ -0,0 +1,3465 @@ +VAMAS Surface Chemical Analysis Standard Data Transfer Format 1988 May 4 +Not Specified +Not Specified +Not Specified +Not Specified +5 +Casa Info Follows CasaXPS Version 2.3.25PR1.0 +0 +Created by SpecsLab Prodigy, Version 4.54.1-r81613 +SourceAnalyserAngle: Not Specified +CasaRowLabel:FeO +NORM +IRREGULAR +0 +1 +Exp Variable +d +0 +0 +0 +0 +1 +Fe 2p +FeO +0 +0 +0 +0 +0 +0 +0 +17 +Casa Info Follows +0 +1 +annot comps v2315 ExArea ExConcentration Display 0.0897959 0.140594 RGB(0,0,255) Font(35,34,700,0,Arial) + +1 +CASA region (*Fe 2p*) (*U 3 Tougaard*) 737.52081 786.7632 16.42 2 0 0 335.44588 551 436 3 (*Fe 2p*) 55.8458 0 16.42 +4 +CASA comp (*Fe 2p*) (*LF(0.54,10,80,100,6)*) Area 63507.374 1e-020 6383903.5 -1 1 MFWHM 3.8576238 1.07 26.75 -1 1 Position 777.56313 738.01 782.59919 -1 1 RSF 16.42 MASS 55.8458 INDEX 0 (*Fe 2p*) CONST (**) UNCORRECTEDRSF 16.42 +CASA comp (*Fe 2p*) (*SGL(30)*) Area 35837.064 1e-020 6383903.5 -1 1 MFWHM 8 1.07 8 -1 1 Position 770.61 770.61 772.61 -1 1 RSF 16.42 MASS 55.8458 INDEX 1 (*Fe 2p*) CONST (**) UNCORRECTEDRSF 16.42 +CASA comp (*Fe 2p*) (*LF(0.54,10,80,100,6)*) Area 49042.126 1e-020 6383903.5 -1 1 MFWHM 4.8730051 1.07 26.75 -1 1 Position 764.48234 738.01 782.59919 -1 -13 RSF 16.42 MASS 55.8458 INDEX 0 (*Fe 2p*) CONST (**) UNCORRECTEDRSF 16.42 +CASA comp (*Fe 2p*) (*SGL(30)*) Area 17705.155 1e-020 6383903.5 -1 1 MFWHM 7.8295407 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Time s 2.000000e+000 +Name Fe 2p Fe 2p Fe 2p Fe 2p +Position 709.05 716.00 722.13 729.89 +FWHM 3.86 8.00 4.87 7.83 +Area 63507.37 35837.06 49042.13 17705.16 +Lineshape LF(0.54,10,80,100,6) SGL(30) LF(0.54,10,80,100,6) SGL(30) +K.E. Counts Fe 2p Fe 2p Fe 2p Fe 2p Background Envelope B.E. 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+7.925100e+002 2.901120e+003 2.901120e+003 2.972395e+003 2.901120e+003 2.914297e+003 2.901120e+003 2.985572e+003 6.941000e+002 1.450560e+003 1.450560e+003 1.486197e+003 1.450560e+003 1.457149e+003 1.450560e+003 1.492786e+003 +7.925600e+002 2.954640e+003 2.954640e+003 3.025600e+003 2.954640e+003 2.967781e+003 2.954640e+003 3.038741e+003 6.940500e+002 1.477320e+003 1.477320e+003 1.512800e+003 1.477320e+003 1.483891e+003 1.477320e+003 1.519370e+003 +7.926100e+002 2.884300e+003 2.884300e+003 2.954945e+003 2.884300e+003 2.897405e+003 2.884300e+003 2.968050e+003 6.940000e+002 1.442150e+003 1.442150e+003 1.477472e+003 1.442150e+003 1.448703e+003 1.442150e+003 1.484025e+003 diff --git a/tests/data/vms_analysis/FeO_analyzed_results.csv b/tests/data/vms_analysis/FeO_analyzed_results.csv new file mode 100644 index 00000000..7d2e8226 --- /dev/null +++ b/tests/data/vms_analysis/FeO_analyzed_results.csv @@ -0,0 +1,46 @@ +C:\Users\pielsticker\Lukas\FAIRMat\code\pynxtools-xps\tests\data\vms_analysis\FeO_analyzed.vms + +Name Position FWHM Raw Area Area/(RSF*T*MFP) %At Conc Goodness of Fit +Fe 2p 709.03 3.86 63400.62 1430.56 41.89 -1.#IND +Fe 2p 715.73 7.89 29867.34 671.00 19.65 -1.#IND +Fe 2p 722.18 4.73 42839.74 958.37 28.06 -1.#IND +Fe 2p 730.22 7.88 15954.51 355.03 10.40 -1.#IND + + +Peak Area Results Compact form (Atomic Concentrations) +Name %Conc Sample Identifier + St.Dev. +Fe 2p 41.89 FeO + +Fe 2p 19.65 + +Fe 2p 28.06 + +Fe 2p 10.40 + + + +Peak Area Results Compact form (RSF Corrected Peak Intensities and St.Dev.) +Name Area Sample Identifier + St.Dev. +Fe 2p 1430.56 FeO + +Fe 2p 670.996 + +Fe 2p 958.374 + +Fe 2p 355.028 + + + +Peak Area Results + +FeO Fe 2p Fe 2p Fe 2p Fe 2p +%Conc 41.89 19.65 28.06 10.40 +St.Dev. + +Peak Area Results (RSF Corrected Intensities and St.Dev.) + +FeO Fe 2p Fe 2p Fe 2p Fe 2p +Area 1430.56 670.996 958.374 355.028 +St.Dev. \ No newline at end of file diff --git a/tests/data/vms_analysis/eln.yaml b/tests/data/vms_analysis/eln.yaml new file mode 100644 index 00000000..a304dc8d --- /dev/null +++ b/tests/data/vms_analysis/eln.yaml @@ -0,0 +1,144 @@ +title: XPS Experiment +program_name: SpecsLab Prodigy +user: + name: Lukas Pielsticker + affiliation: Max Planck Institute for Chemical Energy Conversion + address: Muelheim an der Ruhr + email: lukas.pielsticker@cec.mpg.de +instrument: + device_information: + vendor: SPECS GmbH + model: XPS setup + identifier: null + energy_resolution: + type: calibrated + resolution: + value: 0.2 + unit: eV + source_xray: + type: Synchrotron X-ray Source + probe: x-ray + device_information: + vendor: null + model: null + identifier: null + beam_xray: + distance: + value: 0.0 + unit: mm + analyser: + description: hemispherical + name: PHOIBOS 150 + device_information: + vendor: SPECS GmbH + model: PHOIBOS 150 + identifier: null + collectioncolumn: + scheme: angular dispersive + lens_mode: ARM22 + device_information: + vendor: null + model: null + identifier: null + energydispersion: + scheme: hemispherical + energy_scan_mode: fixed_analyser_transmission + radius: + unit: mm + value: 150 + device_information: + vendor: null + model: null + identifier: null + detector: + amplifier_type: channeltron + detector_type: Multi-anode + manipulator: + device_information: + vendor: SPECS GmbH + model: 5-axis manipulator + identifier: null + temperature_sensor: + name: type K thermocouple + measurement: temperature + attached_to: sample + type: type K thermocouple + value: + value: 298.0 + unit: K + sample_heater: + name: Coherent Compact Evolution IR Diode LASER (DILAS) + physical_quantity: temperature + type: IR diode laser + heater_power: + value: 0.0 + unit: W + pid: + setpoint: + value: 298.0 + unit: K + cryostat: + name: null + physical_quantity: null + type: null + pid: + setpoint: null + drain_current_amperemeter: + name: Amperemeter 1.0 + measurement: current + type: wire + value: + value: 0.0 + unit: A + sample_bias_voltmeter: + name: XPS sample voltmeter + measurement: voltage + attached_to: sample + type: oscilloscope + value: + value: 0.0 + unit: V + sample_bias_potentiostat: + name: XPS sample potentiostat + physical_quantity: voltage + type: potentiostat + pid: + setpoint: + value: 0.0 + unit: V + pressure_gauge: + name: Atmion + measurement: pressure + type: hot-filament ionization gauge + value: + value: 0.000000001 + unit: mbar + value_log: + value: + value: null + unit: null + flood_gun: + name: FG 22/35 + physical_quantity: current + type: low energy electron source + current: + value: 0.0 + unit: A + current_log: + value: + value: null + unit: null +sample: + description: FeO powder + physical_form: powder + substance: + name: FeO + molecular_formula_hill: FeO + situation: vacuum + history: + sample_preparation: + start_time: 2022-04-08T11:02:38.0200Z + end_time: 2022-04-08T11:06:42.200Z + description: From third party + method: null + \ No newline at end of file diff --git a/tests/test_reader.py b/tests/test_reader.py index db85dc83..72742226 100644 --- a/tests/test_reader.py +++ b/tests/test_reader.py @@ -46,6 +46,7 @@ ("vms_irregular", "Irregular VAMAS reader"), ("vms_regular", "Regular VAMAS reader"), ("vms_txt_export", "Vamas txt export"), + ("vms_analysis", "Vamas analysis export"), ] test_params = []