diff --git a/applications/NXarpes.nxdl.xml b/applications/NXarpes.nxdl.xml
index e1375a8939..9cfe8a4f40 100644
--- a/applications/NXarpes.nxdl.xml
+++ b/applications/NXarpes.nxdl.xml
@@ -30,7 +30,12 @@
This is an application definition for angular resolved photo electron spectroscopy.
- It has been drawn up with hemispherical electron analysers in mind.
+ It has been drawn up with hemispherical electron analysers in mind.
+
+ This definition is a legacy support for older NXarpes experiments.
+ There is, however, a newer definition to collect data & metadata
+ for general photoemission experiments, called :ref:`NXmpes`,
+ as well as a specialization for ARPES experiments, called :ref:`NXmpes_arpes`."
@@ -125,4 +130,4 @@
-
+
\ No newline at end of file
diff --git a/applications/NXmpes.nxdl.xml b/applications/NXmpes.nxdl.xml
new file mode 100644
index 0000000000..ea00c73897
--- /dev/null
+++ b/applications/NXmpes.nxdl.xml
@@ -0,0 +1,1590 @@
+
+
+
+
+
+
+ The symbols used in the schema to specify e.g. dimensions of arrays
+
+
+
+ Number of data points in the transmission function.
+
+
+
+
+ This is the most general application definition for
+ photoemission experiments.
+
+ Groups and fields are named according to the
+ `ISO 18115-1:2023`_ specification as well as the `IUPAC Recommendations 2020`_.
+
+ .. _ISO 18115-1:2023: https://www.iso.org/standard/74811.html
+ .. _IUPAC Recommendations 2020: https://doi.org/10.1515/pac-2019-0404
+
+
+
+
+
+ -
+
+ (Un)calibrated kinetic energy axis.
+
+ This concept is related to term `3.35`_ of the ISO 18115-1:2023 standard.
+
+ .. _3.35: https://www.iso.org/obp/ui/en/#iso:std:iso:18115:-1:ed-3:v1:en:term:3.35
+
+
+ -
+
+ (Un)calibrated binding energy axis.
+
+ This concept is related to term `12.16`_ of the ISO 18115-1:2023 standard.
+
+ .. _12.16: https://www.iso.org/obp/ui/en/#iso:std:iso:18115:-1:ed-3:v1:en:term:12.16
+
+
+
+
+
+
+
+ (Un)calibrated photon energy of the incoming probe beam.
+
+ Could be a link to /entry/instrumen/beam_probe/incident_energy.
+
+
+
+
+ (Un)calibrated k-space coordinate in x direction. It is envisioned that the axes in
+ momentum space are named ``kx``, ``ky``, and ``kz``. Typically, the vectors in
+ momentum space are defined such that ``kx`` and ``ky`` comprise the parallel
+ component, while ``kz`` is the perpendicular component.
+
+ It is also possible to define ``k_parallel`` and ``k_perp`` for the parallel
+ and perpendicular momenta, respectively.
+
+ Units are typically 1/Angström.
+
+
+
+
+ (Un)calibrated k-space coordinate in y direction. For more information, see the
+ definition of the :ref:`kx </NXmpes/ENTRY/INSTRUMENT/ELECTRONANALYSER/DETECTOR/raw_data/kx-field>`
+ axis.
+
+
+
+
+ (Un)calibrated k-space coordinate in z direction. For more information, see the
+ definition of the :ref:`kx </NXmpes/ENTRY/INSTRUMENT/ELECTRONANALYSER/DETECTOR/raw_data/kx-field>`
+ axis.
+
+
+
+
+ (Un)calibrated parallel component in k-space.
+
+ ``k_parallel`` and :ref:`k_perpendicular </NXmpes/ENTRY/INSTRUMENT/ELECTRONANALYSER/DETECTOR/raw_data/k_perpendicular-field>`
+ describe how the electron's wave vector ``k`` is split into components relative
+ to the surface.
+
+ ``k_parallel`` is the component of the electron's wave vector that is parallel to
+ the surface. It is conserved during the photoemission process. This means that the
+ electron's momentum along the surface inside the material is directly related to
+ its measured momentum outside the material.
+
+ Units are typically 1/Angström.
+
+
+
+
+ (Un)calibrated perpendicular component in k-space.
+
+ ``k_perpendicular`` is the component that is normal (perpendicular) to the surface.
+ It is not conserved during photoemission because the electron experiences a potential
+ change when it exits the material into vacuum. To determine ``k_perpendicular``
+ inside the material, one typically needs to estimate the inner potential :math:`V_0`,
+ which accounts for the energy shift due to the material's work function and electronic
+ structure.
+
+ Units are typically 1/Angström.
+
+
+
+
+ First (un)calibrated angular coordinate. It is envisioned that the axes in angular space
+ are named ``angular0`` and ``angular1``.
+
+ The angular axes should be named in order of decreasing speed, i.e., ``angular0``
+ should be the fastest scan axis and ``angular1`` should be the slow-axis angular
+ coordinate. However, ``angular0`` may also be second slow axis if the measurement
+ is angularly integrated and ``angular1`` could also be the second fast axis in the
+ case of simultaneous dispersion in two angular dimensions.
+
+
+
+
+ Second (un)calibrated angular coordinate.
+
+ For more information, see the
+ definition of the :ref:`angular0 </NXmpes/ENTRY/INSTRUMENT/ELECTRONANALYSER/DETECTOR/raw_data/angular0-field>`
+ axis.
+
+ This is typically the slower scan axis compared to ``angular0``.
+
+
+
+
+ First (un)calibrated spatial coordinate. It is envisioned that the axes in angular space
+ are named ``spatial0`` and ``spatial1``.
+
+ The spatial axes should be named in order of decreasing speed, i.e., ``spatial0``
+ should be the fastest scan axis and `spatial1`` should be the slow-axis spatial
+ coordinate. However, ``spatial`` may also be second slow axis if the measurement
+ is spatially integrated and ``spatial1`` could also be the second fast axis in the
+ case of simultaneous dispersion in two spatial dimensions.
+
+
+
+
+ Second (un)calibrated spatial coordinate.
+
+ For more information, see the
+ definition of the :ref:`spatial0 </NXmpes/ENTRY/INSTRUMENT/ELECTRONANALYSER/DETECTOR/raw_data/spatial0-field>`
+ axis.
+
+ This is typically the slower scan axis compared to ``spatial0``.
+
+
+
+
+ Calibrated delay time.
+
+
+
+
+ (Un)calibrated temperature axis in case of experiments where the temperature was
+ scanned. This is typically the sample temperature and could be linked from
+ /entry/sample/temperature_env/temperature_sensor/value.
+
+
+
+
+
+
+
+ Manipulator for positioning of the sample.
+
+
+
+
+
+ -
+
+ Calibrated kinetic energy axis.
+
+ In case the kinetic energy axis is referenced to the Fermi level :math:`E_F`
+ (e.g., in entry/process/energy_referencing), kinetic energies :math:`E` are
+ provided as :math:`E-E_F`.
+
+ This concept is related to term `3.35`_ of the ISO 18115-1:2023 standard.
+
+ .. _3.35: https://www.iso.org/obp/ui/en/#iso:std:iso:18115:-1:ed-3:v1:en:term:3.35
+
+
+ -
+
+ Calibrated binding energy axis.
+
+ This concept is related to term `12.16`_ of the ISO 18115-1:2023 standard.
+
+ .. _12.16: https://www.iso.org/obp/ui/en/#iso:std:iso:18115:-1:ed-3:v1:en:term:12.16
+
+
+
+
+
+
+ The energy can be dispersed according to different strategies. ``@reference`` points to
+ the path of a field defining the calibrated axis which the ``energy`` axis refers.
+
+ For example:
+ @reference: 'entry/process/energy_calibration/calibrated_axis'
+
+
+
+
+
+
+ Calibrated photon energy of the incoming probe beam.
+
+ Could be a link to /entry/instrumen/beam_probe/incident_energy.
+
+
+
+
+ Calibrated k-space coordinate in x direction. It is envisioned that the axes in
+ momentum space are named ``kx``, ``ky``, and ``kz``. Typically, the vectors in
+ momentum space are defined such that ``kx`` and ``ky`` comprise the parallel
+ component, while ``kz`` is the perpendicular component.
+
+ It is also possible to define ``k_parallel`` and ``k_perp`` for the parallel
+ and perpendicular momenta, respectively.
+
+ Units are typically 1/Angström.
+
+
+
+
+ Calibrated k-space coordinate in y direction. For more information, see the
+ definition of the :ref:`kx </NXmpes/ENTRY/data/kx-field>`
+ axis.
+
+
+
+
+ Calibrated k-space coordinate in z direction. For more information, see the
+ definition of the :ref:`kx </NXmpes/ENTRY/data/kx-field>`
+ axis.
+
+
+
+
+ Calibrated parallel component in k-space.
+
+ ``k_parallel`` and :ref:`k_perpendicular </NXmpes/ENTRY/data/k_perpendicular-field>`
+ describe how the electron's wave vector ``k`` is split into components relative
+ to the surface.
+
+ ``k_parallel`` is the component of the electron's wave vector that is parallel to
+ the surface. It is conserved during the photoemission process. This means that the
+ electron's momentum along the surface inside the material is directly related to
+ its measured momentum outside the material.
+
+ Units are typically 1/Angström.
+
+
+
+
+ Calibrated perpendicular component in k-space.
+
+ ``k_perpendicular`` is the component that is normal (perpendicular) to the surface.
+ It is not conserved during photoemission because the electron experiences a potential
+ change when it exits the material into vacuum. To determine ``k_perpendicular``
+ inside the material, one typically needs to estimate the inner potential :math:`V_0`,
+ which accounts for the energy shift due to the material's work function and electronic
+ structure.
+
+ Units are typically 1/Angström.
+
+
+
+
+ First calibrated angular coordinate. It is envisioned that the axes in angular space
+ are named ``angular0`` and ``angular1``.
+
+ The angular axes should be named in order of decreasing speed, i.e., ``angular0``
+ should be the fastest scan axis and ``angular1`` should be the slow-axis angular
+ coordinate. However, ``angular0`` may also be second slow axis if the measurement
+ is angularly integrated and ``angular1`` could also be the second fast axis in the
+ case of simultaneous dispersion in two angular dimensions.
+
+
+
+
+ Second calibrated angular coordinate.
+
+ For more information, see the
+ definition of the :ref:`angular0 </NXmpes/ENTRY/data/angular0-field>`
+ axis.
+
+ This is typically the slower scan axis compared to ``angular0``.
+
+
+
+
+ First calibrated spatial coordinate. It is envisioned that the axes in angular space
+ are named ``spatial0`` and ``spatial1``.
+
+ The spatial axes should be named in order of decreasing speed, i.e., ``spatial0``
+ should be the fastest scan axis and `spatial1`` should be the slow-axis spatial
+ coordinate. However, ``spatial`` may also be second slow axis if the measurement
+ is spatially integrated and ``spatial1`` could also be the second fast axis in the
+ case of simultaneous dispersion in two spatial dimensions.
+
+
+
+
+ Second calibrated spatial coordinate.
+
+ For more information, see the
+ definition of the :ref:`spatial0 </NXmpes/ENTRY/data/spatial0-field>`
+ axis.
+
+ This is typically the slower scan axis compared to ``spatial0``.
+
+
+
+
+ Calibrated delay time.
+
+
+
+
+ Calibrated temperature axis in case of experiments where the temperature was
+ scanned. This is typically the sample temperature and could be linked from
+ /entry/sample/temperature_env/temperature_sensor/value.
+
+
+
+
+
diff --git a/applications/NXmpes_arpes.nxdl.xml b/applications/NXmpes_arpes.nxdl.xml
new file mode 100644
index 0000000000..d18d0056c6
--- /dev/null
+++ b/applications/NXmpes_arpes.nxdl.xml
@@ -0,0 +1,417 @@
+
+
+
+
+
+
+ This is an general application definition for angle-resolved multidimensional
+ photoelectron spectroscopy.
+
+
+
+
+
+ -
+
+ Z=1, name="hydrogen", standard_atomic_weight=1.0078
+
+
+ -
+
+ Z=2, name="helium", standard_atomic_weight=4.0026
+
+
+ -
+
+ Z=3, name="lithium", standard_atomic_weight=6.94
+
+
+ -
+
+ Z=4, name="beryllium", standard_atomic_weight=9.0122
+
+
+ -
+
+ Z=5, name="boron", standard_atomic_weight=10.81
+
+
+ -
+
+ Z=6, name="carbon", standard_atomic_weight=12.011
+
+
+ -
+
+ Z=7, name="nitrogen", standard_atomic_weight=14.007
+
+
+ -
+
+ Z=8, name="oxygen", standard_atomic_weight=15.999
+
+
+ -
+
+ Z=9, name="fluorine", standard_atomic_weight=18.9984
+
+
+ -
+
+ Z=10, name="neon", standard_atomic_weight=20.1797
+
+
+ -
+
+ Z=11, name="sodium", standard_atomic_weight=22.9898
+
+
+ -
+
+ Z=12, name="magnesium", standard_atomic_weight=24.305
+
+
+ -
+
+ Z=13, name="aluminum", standard_atomic_weight=26.9815
+
+
+ -
+
+ Z=14, name="silicon", standard_atomic_weight=28.085
+
+
+ -
+
+ Z=15, name="phosphorus", standard_atomic_weight=30.9738
+
+
+ -
+
+ Z=16, name="sulfur", standard_atomic_weight=32.06
+
+
+ -
+
+ Z=17, name="chlorine", standard_atomic_weight=35.453
+
+
+ -
+
+ Z=18, name="argon", standard_atomic_weight=39.948
+
+
+ -
+
+ Z=19, name="potassium", standard_atomic_weight=39.0983
+
+
+ -
+
+ Z=20, name="calcium", standard_atomic_weight=40.078
+
+
+ -
+
+ Z=21, name="scandium", standard_atomic_weight=44.9559
+
+
+ -
+
+ Z=22, name="titanium", standard_atomic_weight=47.867
+
+
+ -
+
+ Z=23, name="vanadium", standard_atomic_weight=50.9415
+
+
+ -
+
+ Z=24, name="chromium", standard_atomic_weight=51.996
+
+
+ -
+
+ Z=25, name="manganese", standard_atomic_weight=54.938
+
+
+ -
+
+ Z=26, name="iron", standard_atomic_weight=55.845
+
+
+ -
+
+ Z=27, name="cobalt", standard_atomic_weight=58.9332
+
+
+ -
+
+ Z=28, name="nickel", standard_atomic_weight=58.6934
+
+
+ -
+
+ Z=29, name="copper", standard_atomic_weight=63.546
+
+
+ -
+
+ Z=30, name="zinc", standard_atomic_weight=65.38
+
+
+ -
+
+ Z=31, name="gallium", standard_atomic_weight=69.72
+
+
+ -
+
+ Z=32, name="germanium", standard_atomic_weight=72.63
+
+
+ -
+
+ Z=33, name="arsenic", standard_atomic_weight=74.9216
+
+
+ -
+
+ Z=34, name="selenium", standard_atomic_weight=78.971
+
+
+ -
+
+ Z=35, name="bromine", standard_atomic_weight=79.904
+
+
+ -
+
+ Z=36, name="krypton", standard_atomic_weight=83.798
+
+
+ -
+
+ Z=37, name="rubidium", standard_atomic_weight=85.4678
+
+
+ -
+
+ Z=38, name="strontium", standard_atomic_weight=87.62
+
+
+ -
+
+ Z=39, name="yttrium", standard_atomic_weight=88.9058
+
+
+ -
+
+ Z=40, name="zirconium", standard_atomic_weight=91.224
+
+
+ -
+
+ Z=41, name="niobium", standard_atomic_weight=92.9064
+
+
+ -
+
+ Z=42, name="molybdenum", standard_atomic_weight=95.95
+
+
+ -
+
+ Z=43, name="technetium", standard_atomic_weight=97.907
+
+
+ -
+
+ Z=44, name="ruthenium", standard_atomic_weight=101.07
+
+
+ -
+
+ Z=45, name="rhodium", standard_atomic_weight=102.906
+
+
+ -
+
+ Z=46, name="palladium", standard_atomic_weight=106.42
+
+
+ -
+
+ Z=47, name="silver", standard_atomic_weight=107.868
+
+
+ -
+
+ Z=48, name="cadmium", standard_atomic_weight=112.414
+
+
+ -
+
+ Z=49, name="indium", standard_atomic_weight=114.818
+
+
+ -
+
+ Z=50, name="tin", standard_atomic_weight=118.71
+
+
+ -
+
+ Z=51, name="antimony", standard_atomic_weight=121.76
+
+
+ -
+
+ Z=52, name="tellurium", standard_atomic_weight=127.6
+
+
+ -
+
+ Z=53, name="iodine", standard_atomic_weight=126.905
+
+
+ -
+
+ Z=54, name="xenon", standard_atomic_weight=131.293
+
+
+ -
+
+ Z=55, name="cesium", standard_atomic_weight=132.905
+
+
+ -
+
+ Z=56, name="barium", standard_atomic_weight=137.327
+
+
+ -
+
+ Z=57, name="lanthanum", standard_atomic_weight=138.905
+
+
+ -
+
+ Z=58, name="cerium", standard_atomic_weight=140.116
+
+
+ -
+
+ Z=59, name="praseodymium", standard_atomic_weight=140.908
+
+
+ -
+
+ Z=60, name="neodymium", standard_atomic_weight=144.242
+
+
+ -
+
+ Z=61, name="promethium", standard_atomic_weight=145.0
+
+
+ -
+
+ Z=62, name="samarium", standard_atomic_weight=150.36
+
+
+ -
+
+ Z=63, name="europium", standard_atomic_weight=151.96
+
+
+ -
+
+ Z=64, name="gadolinium", standard_atomic_weight=157.25
+
+
+ -
+
+ Z=65, name="terbium", standard_atomic_weight=158.925
+
+
+ -
+
+ Z=66, name="dysprosium", standard_atomic_weight=162.5
+
+
+ -
+
+ Z=67, name="holmium", standard_atomic_weight=164.93
+
+
+ -
+
+ Z=68, name="erbium", standard_atomic_weight=167.259
+
+
+ -
+
+ Z=69, name="thulium", standard_atomic_weight=168.934
+
+
+ -
+
+ Z=70, name="ytterbium", standard_atomic_weight=173.045
+
+
+ -
+
+ Z=71, name="lutetium", standard_atomic_weight=174.967
+
+
+ -
+
+ Z=72, name="hafnium", standard_atomic_weight=178.49
+
+
+ -
+
+ Z=73, name="tantalum", standard_atomic_weight=180.948
+
+
+ -
+
+ Z=74, name="tungsten", standard_atomic_weight=183.84
+
+
+ -
+
+ Z=75, name="rhenium", standard_atomic_weight=186.207
+
+
+ -
+
+ Z=76, name="osmium", standard_atomic_weight=190.23
+
+
+ -
+
+ Z=77, name="iridium", standard_atomic_weight=192.217
+
+
+ -
+
+ Z=78, name="platinum", standard_atomic_weight=195.084
+
+
+ -
+
+ Z=79, name="gold", standard_atomic_weight=196.967
+
+
+ -
+
+ Z=80, name="mercury", standard_atomic_weight=200.592
+
+
+ -
+
+ Z=81, name="thallium", standard_atomic_weight=204.383
+
+
+ -
+
+ Z=82, name="lead", standard_atomic_weight=207.2
+
+
+ -
+
+ Z=83, name="bismuth", standard_atomic_weight=208.98
+
+
+ -
+
+ Z=84, name="polonium", standard_atomic_weight=209.0
+
+
+ -
+
+ Z=85, name="astatine", standard_atomic_weight=210.0
+
+
+ -
+
+ Z=86, name="radon", standard_atomic_weight=222.0
+
+
+ -
+
+ Z=87, name="francium", standard_atomic_weight=223.0
+
+
+ -
+
+ Z=88, name="radium", standard_atomic_weight=226.0
+
+
+ -
+
+ Z=89, name="actinium", standard_atomic_weight=227.0
+
+
+ -
+
+ Z=90, name="thorium", standard_atomic_weight=232.038
+
+
+ -
+
+ Z=91, name="protactinium", standard_atomic_weight=231.036
+
+
+ -
+
+ Z=92, name="uranium", standard_atomic_weight=238.029
+
+
+ -
+
+ Z=93, name="neptunium", standard_atomic_weight=237.048
+
+
+ -
+
+ Z=94, name="plutonium", standard_atomic_weight=239.052
+
+
+ -
+
+ Z=95, name="americium", standard_atomic_weight=243.0
+
+
+ -
+
+ Z=96, name="curium", standard_atomic_weight=247.0
+
+
+ -
+
+ Z=97, name="berkelium", standard_atomic_weight=247.0
+
+
+ -
+
+ Z=98, name="californium", standard_atomic_weight=251.0
+
+
+ -
+
+ Z=99, name="einsteinium", standard_atomic_weight=252
+
+
+ -
+
+ Z=100, name="fermium", standard_atomic_weight=257
+
+
+ -
+
+ Z=101, name="mendelevium", standard_atomic_weight=258
+
+
+ -
+
+ Z=102, name="nobelium", standard_atomic_weight=259
+
+
+ -
+
+ Z=103, name="lawrencium", standard_atomic_weight=266
+
+
+ -
+
+ Z=104, name="rutherfordium", standard_atomic_weight=267
+
+
+ -
+
+ Z=105, name="dubnium", standard_atomic_weight=268
+
+
+ -
+
+ Z=106, name="seaborgium", standard_atomic_weight=269
+
+
+ -
+
+ Z=107, name="bohrium", standard_atomic_weight=270
+
+
+ -
+
+ Z=108, name="hassium", standard_atomic_weight=269
+
+
+ -
+
+ Z=109, name="meitnerium", standard_atomic_weight=278
+
+
+ -
+
+ Z=110, name="darmstadtium", standard_atomic_weight=281
+
+
+ -
+
+ Z=111, name="roentgenium", standard_atomic_weight=282
+
+
+ -
+
+ Z=112, name="copernicium", standard_atomic_weight=285
+
+
+ -
+
+ Z=113, name="nihonium", standard_atomic_weight=286
+
+
+ -
+
+ Z=114, name="flerovium", standard_atomic_weight=289
+
+
+ -
+
+ Z=115, name="moscovium", standard_atomic_weight=290
+
+
+ -
+
+ Z=116, name="livermorium", standard_atomic_weight=293
+
+
+ -
+
+ Z=117, name="tennessine", standard_atomic_weight=294
+
+
+ -
+
+ Z=118, name="oganesson", standard_atomic_weight=294
+
+
+
+
+
+
+ IUPAC symbol of the electronic level.
+ For each level, the electronic orbital configuration is also given
+
+ For reference, see Jenkins, R., Manne, R., Robin, R., & Senemaud, C. (1991).
+ IUPAC—nomenclature system for x-ray spectroscopy. X-Ray Spectrometry, 20(3), 149-155.
+
+
+ -
+
+ same as 1s in level_xray
+
+
+ -
+
+ 2s
+
+
+ -
+
+ 2p_{1/2}
+
+
+ -
+
+ 2p_{3/2}
+
+
+ -
+
+ 3s
+
+
+ -
+
+ 3p_{1/2}
+
+
+ -
+
+ 3p_{3/2}
+
+
+ -
+
+ 3d_{3/2}
+
+
+ -
+
+ 3d_{5/2}
+
+
+ -
+
+ 4s
+
+
+ -
+
+ 4p_{1/2}
+
+
+ -
+
+ 4p_{3/2}
+
+
+ -
+
+ 4d_{3/2}
+
+
+ -
+
+ 4d_{5/2}
+
+
+ -
+
+ 4f_{5/2}
+
+
+ -
+
+ 4f_{7/2}
+
+
+ -
+
+ 5s
+
+
+ -
+
+ 5p_{1/2}
+
+
+ -
+
+ 5p_{3/2}
+
+
+ -
+
+ 5d_{3/2}
+
+
+ -
+
+ 5d_{5/2}
+
+
+ -
+
+ 5f_{5/2}
+
+
+ -
+
+ 5f_{7/2}
+
+
+ -
+
+ 6s
+
+
+ -
+
+ 6p_{1/2}
+
+
+ -
+
+ 6p_{3/2}
+
+
+
+
+
+
+ Electronic orbital configuration of the electronic level.
+
+
+ -
+
+ same as K in level_xray
+
+
+ -
+
+ L1
+
+
+ -
+
+ L3
+
+
+ -
+
+ M1
+
+
+ -
+
+ M2
+
+
+ -
+
+ M3
+
+
+ -
+
+ M4
+
+
+ -
+
+ M5
+
+
+ -
+
+ N1
+
+
+ -
+
+ N2
+
+
+ -
+
+ N3
+
+
+ -
+
+ N4
+
+
+ -
+
+ N5
+
+
+ -
+
+ N6
+
+
+ -
+
+ N7
+
+
+ -
+
+ O1
+
+
+ -
+
+ O2
+
+
+ -
+
+ O3
+
+
+ -
+
+ O4
+
+
+ -
+
+ O5
+
+
+ -
+
+ O6
+
+
+ -
+
+ O7
+
+
+ -
+
+ P1
+
+
+ -
+
+ P2
+
+
+ -
+
+ P3
+
+
+
+
+
+
+ description of X-ray electronic level
+
+
+
+
+ .. index:: plotting
+
+ Declares which child group contains a path leading
+ to a :ref:`NXdata` group.
+
+ It is recommended (as of NIAC2014) to use this attribute
+ to help define the path to the default dataset to be plotted.
+ See https://www.nexusformat.org/2014_How_to_find_default_data.html
+ for a summary of the discussion.
+
+
+
diff --git a/base_classes/NXelectronanalyser.nxdl.xml b/base_classes/NXelectronanalyser.nxdl.xml
new file mode 100644
index 0000000000..bcf01224d2
--- /dev/null
+++ b/base_classes/NXelectronanalyser.nxdl.xml
@@ -0,0 +1,310 @@
+
+
+
+
+
+
+ The symbols used in the schema to specify e.g. dimensions of arrays
+
+
+
+ Number of fast axes (axes acquired simultaneously, without scanning a
+ physical quantity)
+
+
+
+
+ Number of slow axes (axes acquired scanning a physical quantity)
+
+
+
+
+ Number of data points in the transmission function.
+
+
+
+
+ Basic class for describing a electron analyzer.
+
+ This concept is related to term `12.59`_ of the ISO 18115-1:2023 standard.
+
+ .. _12.59: https://www.iso.org/obp/ui/en/#iso:std:iso:18115:-1:ed-3:v1:en:term:12.59
+
+
+
+ Free text description of the type of the detector
+
+
+
+
+ Name or model of the equipment
+
+
+
+ Acronym or other shorthand name
+
+
+
+
+
+ Work function of the electron analyser.
+
+ The work function of a uniform surface of a conductor is the minimum energy required to remove
+ an electron from the interior of the solid to a vacuum level immediately outside the solid surface.
+
+ The kinetic energy :math:`E_K` of a photoelectron emitted from an energy-level with binding energy
+ :math:`E_B` below the Fermi level is given by :math:`E_K = h\nu - E_B - W = h\nu - E_B - e \phi_{\mathrm{sample}}`.
+ Here, :math:`W = e \phi_{\mathrm{sample}}` is the work function of the sample surface (with the potential difference :math:`\phi_{\mathrm{sample}}`
+ between the electrochemical potential of electrons in the bulk and the electrostatic potential of an electron in the vacuum just outside the surface).
+
+ In PES measurements, the sample and the spectrometer (with work function :math:`\phi_{\mathrm{spectr.}}`)
+ are electrically connected and therefore their Fermi levels are aligned. Due to the difference in local
+ vacuum level between the sample and spectrometer, there exists an electric potential difference (contact potential)
+ :math:`\Delta\phi = \phi_{\mathrm{sample}} - \phi_{\mathrm{spectr.}}`. The measured kinetic energy of
+ a photoelectron in PES is therefore given by
+ :math:`E_K^{\mathrm{meas.}} = h\nu - E_B + \Delta \phi = h\nu - E_B - e \phi_{\mathrm{spectr.}}`.
+ As a result, the measured kinetic energy :math:`E_K^{\mathrm{meas.}}` of a photoelectron is `independent`
+ of the sample work function. Nonetheless, the work function :math:`\phi_s` needs to be known to
+ accurately determine the binding energy scale.
+
+
+
+
+ Energy range of the voltage supplies. This influences the noise of the supplies,
+ and thereby the energy resolution.
+
+
+
+
+ Energy resolution of the analyser with the current setting. May be linked from an
+ NXcalibration.
+
+
+
+ -
+
+ constant :math:`\Delta E` mode, where the electron retardation (i.e., the fraction of pass energy to
+ kinetic energy, :math:`R = (E_K - W/E_p)`, is scanned, but the pass energy :math:`E_p` is kept constant.
+ Here, :math:`W = e \phi` is the spectrometer work function (with the potential difference :math:`\phi_{\mathrm{sample}}`
+ between the electrochemical potential of electrons in the bulk and the electrostatic potential of an electron in the
+ vacuum just outside the surface).
+
+ This mode is often used in XPS/UPS because the energy resolution does not change with
+ changing energy (due to the constant pass energy).
+
+ Synonyms: constant :math:`\Delta E` mode, constant analyser energy mode, CAE
+ mode, FAT mode
+
+ This concept is related to term `12.64`_ of the ISO 18115-1:2023 standard.
+
+ .. _12.64: https://www.iso.org/obp/ui/en/#iso:std:iso:18115:-1:ed-3:v1:en:term:12.64
+
+
+ -
+
+ constant :math:`\Delta E/E` mode, where the pass energy is scanned such that the electron retardation
+ ratio is constant. In this mode, electrons of all energies are decelerated with this same
+ fixed factor. Thus, the pass energy is proportional to the kinetic energy. This mode is often
+ used in Auger electron spectroscopy (AES) to improve S/N for high-KE electrons, but this
+ leads to a changing energy resolution (:math:`\Delta E \sim E_p`) at different kinetic energies.
+ It can however also be used in XPS.
+
+ Synonyms: constant :math:`\Delta E/E` mode, constant retardation ratio mode, CRR
+ mode, FRR mode
+
+ This concept is related to term `12.66`_ of the ISO 18115-1:2023 standard.
+
+ .. _12.66: https://www.iso.org/obp/ui/en/#iso:std:iso:18115:-1:ed-3:v1:en:term:12.66
+
+
+ -
+
+ In the fixed energy (FE) mode, the intensity for one single kinetic energy is measured for a
+ specified time. This mode is particulary useful during setup or alignment of the
+ electron analyzer, for analysis of stability of the excitation source or for sample
+ alignment.
+
+ Since the mode measures intensity as a function of time, the difference in channel signals
+ is not of interest. Therefore, the signals from all channels are summed.
+
+ Synonyms: FE mode
+
+
+ -
+
+ Snapshot mode does not involve an energy scan and instead collects data from all channels of
+ the detector without averaging. The resulting spectrum reflects the energy distribution of
+ particles passing through the analyzer using the current settings. This mode is commonly used
+ to position the detection energy at the peak of a peak and record the signal, enabling faster
+ data acquisition within a limited energy range compared to FAT. Snapshot measurements are
+ particularly suitable for CCD and DLD detectors, which have multiple channels and can accurately
+ display the peak shape. While five or nine-channel detectors can also be used for snapshot
+ measurements, their energy resolution is relatively lower.
+
+
+ -
+
+ In dither acquisition mode, the kinetic energy of the analyzer is randomly varied by a small value
+ around a central value and at fixed pass energy. This allows reducing or removing inhomogeneities
+ of the detector efficiency, such as e.g. imposed by a mesh in front of the detector.
+ Mostly relevant for CCD/DLD type of detectors.
+
+
+
+
+
+
+ Length of the tof drift electrode
+
+
+
+
+ Size, position and shape of a slit in dispersive analyzer, e.g. entrance and
+ exit slits.
+
+
+
+
+ Deflectors in the energy dispersive section
+
+
+
+
+ Individual lenses in the energy dispersive section
+
+
+
+
+
+ Specifies the position of the energy dispesive elemeent by pointing to the last
+ transformation in the transformation chain in the NXtransformations group.
+
+
+
+
+ Collection of axis-based translations and rotations to describe the location and
+ geometry of the energy dispersive element as a component in the instrument.
+ Conventions from the NXtransformations base class are used. In principle,
+ the McStas coordinate system is used. The first transformation has to point
+ either to another component of the system or . (for pointing to the reference frame)
+ to relate it relative to the experimental setup. Typically, the components of a system
+ should all be related relative to each other and only one component should relate to
+ the reference coordinate system.
+
+
+
+
+ .. index:: plotting
+
+ Declares which child group contains a path leading
+ to a :ref:`NXdata` group.
+
+ It is recommended (as of NIAC2014) to use this attribute
+ to help define the path to the default dataset to be plotted.
+ See https://www.nexusformat.org/2014_How_to_find_default_data.html
+ for a summary of the discussion.
+
+
+
diff --git a/base_classes/NXentry.nxdl.xml b/base_classes/NXentry.nxdl.xml
index 7c2950340b..8f8f323ca9 100755
--- a/base_classes/NXentry.nxdl.xml
+++ b/base_classes/NXentry.nxdl.xml
@@ -98,32 +98,62 @@
Extended title for entry
-
-
- Unique identifier for the experiment,
- defined by the facility,
- possibly linked to the proposals
-
-
+
+
+ Unique identifier for the experiment,
+ defined by the facility,
+ possibly linked to the proposals
+
+
Brief summary of the experiment, including key objectives.
Description of the full experiment (document in pdf, latex, ...)
-
- User or Data Acquisition defined group of NeXus files or NXentry
-
+
+ User or Data Acquisition defined group of NeXus files or NXentry
+
Brief summary of the collection, including grouping criteria.
-
+
unique identifier for the measurement, defined by the facility.
-
-
+
+
UUID identifier for the measurement.
Version of UUID used
-
+
+
+ City and country where the experiment took place
+
+
+
+ Start time of experimental run that includes the current
+ measurement, for example a beam time.
+
+
+
+
+ End time of experimental run that includes the current
+ measurement, for example a beam time.
+
+
+
+
+ Name of the institution hosting the facility
+
+
+
+
+ Name of the experimental facility
+
+
+
+
+ Name of the laboratory or beamline
+
+
Reserved for future use by NIAC.
@@ -227,4 +257,4 @@
-
+
\ No newline at end of file
diff --git a/base_classes/NXfit.nxdl.xml b/base_classes/NXfit.nxdl.xml
new file mode 100644
index 0000000000..b0d77f2cec
--- /dev/null
+++ b/base_classes/NXfit.nxdl.xml
@@ -0,0 +1,199 @@
+
+
+
+
+
+
+ The symbols used in the schema to specify e.g. dimensions of arrays.
+
+
+
+ Rank of the dependent and independent data arrays (for
+ multidimensional/multivariate fit.)
+
+
+
+
+ Description of a fit procedure.
+
+
+
+ Human-readable label for this fit procedure.
+
+
+
+
+ Input data and results of the fit.
+
+
+
+ Position values along one or more data dimensions (to hold the
+ values for the independent variable for this fit procedure).
+
+
+
+ The ``input_dependent`` field must have the same rank (``dimRank``)
+ as the ``input_independent`` field. Each individual dimension of ``input_dependent``
+ must have the same number of points as the corresponding dimension in
+ the ``input_independent`` field.
+
+
+
+
+
+ Independent input axis for this fit procedure.
+
+
+
+ The ``input_independent`` field must have the same rank (``dimRank``)
+ as the ``input_dependent`` field. Each individual dimension of ``input_independent``
+ must have the same number of points as the corresponding dimension in
+ the ``input_dependent`` field.
+
+
+
+
+
+ Resulting envelope of applying the `global_fit_function` with its parameter to the data stored
+ in `input_independent`.
+
+
+
+ The ``envelope`` field must have the same rank (``dimRank``)
+ as the ``input_independent`` field. Each individual dimension of ``envelope``
+ must have the same number of points as the corresponding dimension in
+ the ``input_independent`` field.
+
+
+
+
+
+ Difference between the envelope and the `input_independent` data to be fitted.
+
+
+
+ The ``residual`` field must have the same rank (``dimRank``)
+ as the ``input_independent`` field. Each individual dimension of ``residual``
+ must have the same number of points as the corresponding dimension in
+ the ``input_independent`` field.
+
+
+
+
+
+
+ One peak of the peak model.
+ If there is no characteristic name for each peak component, is envisioned that peaks
+ are labeled as peak_0, peak_1, and so on.
+
+
+
+ Total area under the curve (can also be used for the total area minus any
+ background values).
+
+
+
+
+ Relative sensitivity for this peak, to be used for quantification in
+ an NXprocess.
+
+ As an example, in X-ray spectroscopy could depend on the energy scale
+ (see position), the ionization cross section, and the element probed.
+
+
+
+
+ Relative area of this peak compared to other peaks.
+
+ The relative area can simply be derived by dividing the total_area by the
+ total area of all peaks or by a more complicated method (e.g., by
+ additionally dividing by the relative sensitivity factors). Details shall
+ be given in `global_fit_function`.
+
+
+
+
+
+ One fitted background (functional form, position, and intensities) of the peak fit.
+ If there is no characteristic name for each peak component, it is envisioned that backgrounds are labeled
+ as background_0, background_1, and so on.
+
+
+
+
+ Function used to describe the overall fit to the data, taking into account the parameters of the
+ individual `NXpeak` and `NXfit_background` components.
+
+
+
+ Oftentimes, if the peaks and fit backgrounds are defined independently (i.e, with their own
+ parameter sets), the resulting global fit is a function of the form
+ :math:`model = peak_1(p_1) + peak2(p_2) + backgr(p_3).`, where each :math:`p_x` describes the
+ set of parameters for one peak/background.
+
+
+
+
+
+ Function used to optimize the parameters during peak fitting.
+
+
+
+ Description of the method used to optimize the parameters during peak fitting.
+ Examples:
+ - least squares
+ - non-linear least squares
+ - Levenberg-Marquardt algorithm (damped least-squares)
+ - linear regression
+ - Bayesian linear regression
+
+
+
+
+ For the optimization, the formula is any optimization process on the `global_fit_function` given above.
+ As an example, for a linear least squared algorithm on independent components, the formula of the error_function
+ would be :math:`LLS(peak_1(p_1) + peak2(p_2) + backgr(p_3))`, where each :math:`p_x` describes the set
+ of parameters for one peak/background.
+
+ It is however also possible to supply more involved formulas (e.g., in the case of constrained fits).
+
+
+
+
+
+ Figure-of-merit to determine the goodness of fit, i.e., how well the peak model
+ fits the measured observations.
+
+ This value (which is a single number) is oftenused to guide adjustments to the
+ fitting parameters in the peak fitting process.
+
+
+
+ Metric used to determine the goodness of fit. Examples include:
+ - :math:`\chi^2`, the squared sum of the sigma-weighted residuals
+ - reduced :math:`\chi^2`:, :math:`\chi^2`: per degree of freedom
+ - :math:`R^2`, the coefficient of determination
+
+
+
+
diff --git a/base_classes/NXfit_background.nxdl.xml b/base_classes/NXfit_background.nxdl.xml
new file mode 100644
index 0000000000..9aa09b7695
--- /dev/null
+++ b/base_classes/NXfit_background.nxdl.xml
@@ -0,0 +1,93 @@
+
+
+
+
+
+
+ The symbols used in the schema to specify e.g. dimensions of arrays.
+
+
+
+ Rank of the dependent and independent data arrays (for
+ multidimensional/multivariate fit.)
+
+
+
+
+ Description of the background for an NXfit model.
+
+
+
+ Human-readable label which specifies which concept/entity
+ the background represents/identifies.
+
+
+
+
+
+ Position values along one or more data dimensions (to hold the
+ values for the independent variable).
+
+
+
+ The ``position`` field must have the same rank (``dimRank``)
+ as the ``intensity`` field. Each individual dimension of ``position``
+ must have the same number of points as the corresponding dimension in
+ the ``intensity`` field.
+
+
+
+
+
+ This array holds the intensity/count values of the fitted background
+ at each position.
+
+
+
+ The ``intensity`` field must have the same rank (``dimRank``)
+ as the ``intensity`` field. Each individual dimension of ``position``
+ must have the same number of points as the corresponding dimension in
+ the ``position`` field.
+
+
+
+
+
+
+ The functional form of the background.
+
+
+
+
+ .. index:: plotting
+
+ Declares which child group contains a path leading
+ to a :ref:`NXdata` group.
+
+ It is recommended (as of NIAC2014) to use this attribute
+ to help define the path to the default dataset to be plotted.
+ See https://www.nexusformat.org/2014_How_to_find_default_data.html
+ for a summary of the discussion.
+
+
+
\ No newline at end of file
diff --git a/base_classes/NXfit_function.nxdl.xml b/base_classes/NXfit_function.nxdl.xml
new file mode 100644
index 0000000000..bbf08ab3d7
--- /dev/null
+++ b/base_classes/NXfit_function.nxdl.xml
@@ -0,0 +1,71 @@
+
+
+
+
+
+ This describes a fit function that is used to fit data to any functional form.
+
+ A fit function is used to describe a set of data :math:`y_k, k = 1 ... M`, which are collected as a function
+ of one or more independent variables :math:`x` at the points :math:`x_k`. The fit function :math:`f` describes
+ these data in an approximative way as :math:`y_k \approx f(a_0, . . . a_n, x_k)`,
+ where :math:`a_i, i = 0 . . . n` are the *fit parameters* (which are stored the instances of ``NXfit_parameter``).
+
+
+
+ Human-readable description of this fit function.
+
+
+
+
+ Description of the mathematical formula of the function, taking into account the instances of ``TERM`` in ``fit_parameters``.
+
+
+
+
+
+
+
+ A parameter for a fit function.
+ This would typically be a variable that
+ is optimized in a fit.
+
+
+
+ A description of what this parameter represents.
+
+
+
+
+
+ The minimal value of the parameter, to be used as a constraint during fitting.
+
+
+
+
+ The maximal value of the parameter, to be used as a constraint during fitting.
+
+
+
+
+
diff --git a/base_classes/NXlens_em.nxdl.xml b/base_classes/NXlens_em.nxdl.xml
new file mode 100644
index 0000000000..e878d25e35
--- /dev/null
+++ b/base_classes/NXlens_em.nxdl.xml
@@ -0,0 +1,96 @@
+
+
+
+
+
+
+
+ Base class for an electro-magnetic lens or a compound lens.
+
+ For :ref:`NXtransformations` the origin of the coordinate system is placed
+ in the center of the lens (its polepiece, pinhole, or another
+ point of reference). The origin should be specified in the :ref:`NXtransformations`.
+
+ For details of electro-magnetic lenses in the literature
+ see e.g. `L. Reimer <https://doi.org/10.1007/978-3-540-38967-5>`_
+
+
+
+
+ Descriptor for the lens excitation when the exact technical details
+ are unknown or not directly controllable as the control software of
+ the microscope does not enable or was not configured to display these
+ values (for end users).
+
+ Although this value does not document the exact physical voltage or
+ excitation, it can still give useful context to reproduce the lens
+ setting, provided a properly working instrument and software sets the lens
+ into a similar state to the technical level possible when no more
+ information is available physically or accessible legally.
+
+
+
+
+ Descriptor for the operation mode of the lens when other details are not
+ directly controllable as the control software of the microscope
+ does not enable or is not configured to display these values.
+
+ Like value, the mode can only be interpreted for a specific microscope
+ but can still be useful to guide users as to how to repeat the measurement.
+
+
+
+
+
+ Excitation voltage of the lens.
+
+ For dipoles it is a single number.
+ For higher order multipoles, it is an array.
+
+
+
+
+ Excitation current of the lens.
+
+ For dipoles it is a single number.
+ For higher-order multipoles, it is an array.
+
+
+
+
+
+ Qualitative type of lens with respect to the number of pole pieces.
+
+
+