From 2f7ce37962134c9dabecb78067fa7534869386e5 Mon Sep 17 00:00:00 2001 From: Marius Retegan Date: Mon, 2 Mar 2026 16:37:01 +0100 Subject: [PATCH 01/20] Introduce `NXemission_line` base class --- base_classes/NXemission_line.nxdl.xml | 626 ++++++++++++++++++++++++++ 1 file changed, 626 insertions(+) create mode 100644 base_classes/NXemission_line.nxdl.xml diff --git a/base_classes/NXemission_line.nxdl.xml b/base_classes/NXemission_line.nxdl.xml new file mode 100644 index 0000000000..f2e47d5ffb --- /dev/null +++ b/base_classes/NXemission_line.nxdl.xml @@ -0,0 +1,626 @@ + + + + + + An emission line is a spectral line with a discrete frequency that is + characteristic of the emitting atom. + + + + The emission line name using either the `IUPAC notation`_, i.e. initial and final + edge separated by a hyphen (e.g. ``K-L3``), or the Latinized Siegbahn + notation (e.g. ``Ka1``). + + Correspondence between IUPAC and Siegbahn notations: + + .. list-table:: + :header-rows: 1 + + * - IUPAC + - Siegbahn + - Latinized Siegbahn + * - K-L3 + - :math:`K\alpha_1` + - Ka1 + * - K-L2 + - :math:`K\alpha_2` + - Ka2 + * - K-L1 + - :math:`K\alpha_3` + - Ka3 + * - K-M3 + - :math:`K\beta_1` + - Kb1 + * - K-N3 + - :math:`K\beta_2'` + - Kb2\' + * - K-N2 + - :math:`K\beta_2''` + - Kb2\'\' + * - K-M2 + - :math:`K\beta_3` + - Kb3 + * - K-N5 + - :math:`K\beta_4'` + - Kb4\' + * - K-N4 + - :math:`K\beta_4''` + - Kb4\'\' + * - K-N4 + - :math:`K\beta_{4x}` + - Kb4x + * - K-M5 + - :math:`K\beta_5'` + - Kb5\' + * - K-M4 + - :math:`K\beta_5''` + - Kb5\'\' + * - L3-M5 + - :math:`L\alpha_1` + - La1 + * - L3-M4 + - :math:`L\alpha_2` + - La2 + * - L2-M4 + - :math:`L\beta_1` + - Lb1 + * - L3-N5 + - :math:`L\beta_2` + - Lb2 + * - L1-M3 + - :math:`L\beta_3` + - Lb3 + * - L1-M2 + - :math:`L\beta_4` + - Lb4 + * - L3-O4,5 + - :math:`L\beta_5` + - Lb5 + * - L3-N1 + - :math:`L\beta_6` + - Lb6 + * - L3-O1 + - :math:`L\beta_7` + - Lb7 + * - L3-N6,7 + - :math:`L\beta_7'` + - Lb7\' + * - L1-M5 + - :math:`L\beta_9` + - Lb9 + * - L1-M4 + - :math:`L\beta_{10}` + - Lb10 + * - L3-N4 + - :math:`L\beta_{15}` + - Lb15 + * - L2-M3 + - :math:`L\beta_{17}` + - Lb17 + * - L2-N4 + - :math:`L\gamma_1` + - Lg1 + * - L1-N2 + - :math:`L\gamma_2` + - Lg2 + * - L1-N3 + - :math:`L\gamma_3` + - Lg3 + * - L1-O3 + - :math:`L\gamma_4` + - Lg4 + * - L1-O2 + - :math:`L\gamma_4'` + - Lg4\' + * - L2-N1 + - :math:`L\gamma_5` + - Lg5 + * - L2-O4 + - :math:`L\gamma_6` + - Lg6 + * - L2-O1 + - :math:`L\gamma_8` + - Lg8 + * - L2-N6,7 + - :math:`L\gamma_8'` + - Lg8\' + * - L2-M1 + - :math:`L\eta` + - Ln + * - L3-M1 + - :math:`Ll` + - Ll + * - L3-M3 + - :math:`Ls` + - Ls + * - L3-M2 + - :math:`Lt` + - Lt + * - L3-N6,7 + - :math:`Lu` + - Lu + * - L2-N6,7 + - :math:`Lv` + - Lv + * - M5-N7 + - :math:`M\alpha_1` + - Ma1 + * - M5-N6 + - :math:`M\alpha_2` + - Ma2 + * - M4-N6 + - :math:`M\beta` + - Mb + * - M3-N5 + - :math:`M\gamma` + - Mg + * - M4,5-N2,3 + - :math:`M\zeta` + - Mz + + .. _IUPAC notation: https://doi.org/10.1002/xrs.1300200308 + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + Energy of the emission line. + + + From 81599dad11a37ba88ac507867659718bef8215c6 Mon Sep 17 00:00:00 2001 From: Marius Retegan Date: Tue, 17 Mar 2026 16:53:01 +0100 Subject: [PATCH 02/20] Add an optional element group --- base_classes/NXemission_line.nxdl.xml | 5 +++++ 1 file changed, 5 insertions(+) diff --git a/base_classes/NXemission_line.nxdl.xml b/base_classes/NXemission_line.nxdl.xml index f2e47d5ffb..64e4e9b8dc 100644 --- a/base_classes/NXemission_line.nxdl.xml +++ b/base_classes/NXemission_line.nxdl.xml @@ -623,4 +623,9 @@ Energy of the emission line. + + + The element that emits this line. + + From d0c76593dfd2fa4f16534b32e7a5be3a89fe6ca0 Mon Sep 17 00:00:00 2001 From: Marius Retegan Date: Tue, 17 Mar 2026 16:53:44 +0100 Subject: [PATCH 03/20] Add NXemission_lines to group multiple emission lines --- base_classes/NXemission_lines.nxdl.xml | 37 ++++++++++++++++++++++++++ 1 file changed, 37 insertions(+) create mode 100644 base_classes/NXemission_lines.nxdl.xml diff --git a/base_classes/NXemission_lines.nxdl.xml b/base_classes/NXemission_lines.nxdl.xml new file mode 100644 index 0000000000..e47554bc07 --- /dev/null +++ b/base_classes/NXemission_lines.nxdl.xml @@ -0,0 +1,37 @@ + + + + + + A container for grouping multiple emission lines. + + Each child :ref:`NXemission_line` group describes a single emission line. + + + + An emission line described by this collection. + + + From 9767bf735a7f87529edc010f37f7542efd1ab8ba Mon Sep 17 00:00:00 2001 From: Marius Retegan Date: Tue, 17 Mar 2026 16:54:31 +0100 Subject: [PATCH 04/20] Build doc on readthedocs --- .gitignore | 1 + .readthedocs.yaml | 12 ++++++++++++ 2 files changed, 13 insertions(+) create mode 100644 .readthedocs.yaml diff --git a/.gitignore b/.gitignore index 1e25594542..fbf3fd897e 100644 --- a/.gitignore +++ b/.gitignore @@ -1,6 +1,7 @@ # Hidden files .* !.github +!.readthedocs.yaml # Python byte / compiled / optimized *.py[cod] diff --git a/.readthedocs.yaml b/.readthedocs.yaml new file mode 100644 index 0000000000..fe110f1895 --- /dev/null +++ b/.readthedocs.yaml @@ -0,0 +1,12 @@ +version: 2 + +build: + os: ubuntu-22.04 + tools: + python: "3.12" + commands: + - pip install -r requirements.txt + - make prepare + - make html + - mkdir -p $READTHEDOCS_OUTPUT/html + - cp -r build/manual/build/html/* $READTHEDOCS_OUTPUT/html/ From e43b59a57431cccdba35e04c3bc5b5c74f33ec35 Mon Sep 17 00:00:00 2001 From: Marius Retegan Date: Tue, 17 Mar 2026 17:05:38 +0100 Subject: [PATCH 05/20] Add NXelement --- base_classes/NXelement.nxdl.xml | 171 ++++++++++++++++++++++++++++++++ 1 file changed, 171 insertions(+) create mode 100644 base_classes/NXelement.nxdl.xml diff --git a/base_classes/NXelement.nxdl.xml b/base_classes/NXelement.nxdl.xml new file mode 100644 index 0000000000..19237a8d29 --- /dev/null +++ b/base_classes/NXelement.nxdl.xml @@ -0,0 +1,171 @@ + + + + + Definition of a chemical element. + + + For each symbol, the atomic number, common English name, and standard atomic weight are also given. + + + 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 + + + + The charge number *Z* of the atomic nucleus. + + + + *Relative atomic mass* of the element in *amu*. It can be but is not restricted to the + *standard atomic weight* (using the natural abundance of isotopes). + + + + The charge of the atom after ionic approximation of its heteronuclear bonds. + + From 0b1ad8c40deb0f22e1ced954ea51cd85cb491fca Mon Sep 17 00:00:00 2001 From: Marius Retegan Date: Tue, 17 Mar 2026 17:29:40 +0100 Subject: [PATCH 06/20] Add Auger line base class --- base_classes/NXauger_line.nxdl.xml | 1060 ++++++++++++++++++++++++++++ 1 file changed, 1060 insertions(+) create mode 100644 base_classes/NXauger_line.nxdl.xml diff --git a/base_classes/NXauger_line.nxdl.xml b/base_classes/NXauger_line.nxdl.xml new file mode 100644 index 0000000000..37bcda7980 --- /dev/null +++ b/base_classes/NXauger_line.nxdl.xml @@ -0,0 +1,1060 @@ + + + + + + An Auger line describes a non-radiative decay process where an atom + with a core hole relaxes by filling the hole with an electron from a higher + energy level while simultaneously ejecting another electron (the Auger + electron). + + + + The Auger line name using either the notation ``INITIAL-FINAL1FINAL2`` + for a specific line or ``INITIAL-TOTAL`` (e.g. ``K-TOTAL``) for the + sum over all Auger lines originating from a given initial edge. + + The initial edge is one of: K, L1-L3, M1-M5. The two final edges range + from L through Q. + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + Kinetic energy of the emitted Auger electron. + + + + + The element in which this Auger line occurs. + + + From 8fbb147eb0b76a75ce8921651cfd3f2130fb09db Mon Sep 17 00:00:00 2001 From: Marius Retegan Date: Thu, 30 Apr 2026 20:57:36 +0200 Subject: [PATCH 07/20] One minimum occurrence --- base_classes/NXemission_lines.nxdl.xml | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/base_classes/NXemission_lines.nxdl.xml b/base_classes/NXemission_lines.nxdl.xml index e47554bc07..45c02c8c4e 100644 --- a/base_classes/NXemission_lines.nxdl.xml +++ b/base_classes/NXemission_lines.nxdl.xml @@ -29,7 +29,7 @@ Each child :ref:`NXemission_line` group describes a single emission line. - + An emission line described by this collection. From 58104da70cbd35d28828dfaaeda60fe3d59accbd Mon Sep 17 00:00:00 2001 From: Marius Retegan Date: Fri, 5 Jun 2026 16:08:03 +0200 Subject: [PATCH 08/20] Replace NXelement with NXatom --- base_classes/NXelement.nxdl.xml | 171 ------------------ .../NXauger_line.nxdl.xml | 4 +- .../NXemission_line.nxdl.xml | 2 +- .../NXemission_lines.nxdl.xml | 0 4 files changed, 3 insertions(+), 174 deletions(-) delete mode 100644 base_classes/NXelement.nxdl.xml rename {base_classes => contributed_definitions}/NXauger_line.nxdl.xml (99%) rename {base_classes => contributed_definitions}/NXemission_line.nxdl.xml (99%) rename {base_classes => contributed_definitions}/NXemission_lines.nxdl.xml (100%) diff --git a/base_classes/NXelement.nxdl.xml b/base_classes/NXelement.nxdl.xml deleted file mode 100644 index 19237a8d29..0000000000 --- a/base_classes/NXelement.nxdl.xml +++ /dev/null @@ -1,171 +0,0 @@ - - - - - Definition of a chemical element. - - - For each symbol, the atomic number, common English name, and standard atomic weight are also given. - - - 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 - - - - The charge number *Z* of the atomic nucleus. - - - - *Relative atomic mass* of the element in *amu*. It can be but is not restricted to the - *standard atomic weight* (using the natural abundance of isotopes). - - - - The charge of the atom after ionic approximation of its heteronuclear bonds. - - diff --git a/base_classes/NXauger_line.nxdl.xml b/contributed_definitions/NXauger_line.nxdl.xml similarity index 99% rename from base_classes/NXauger_line.nxdl.xml rename to contributed_definitions/NXauger_line.nxdl.xml index 37bcda7980..8d4d58190e 100644 --- a/base_classes/NXauger_line.nxdl.xml +++ b/contributed_definitions/NXauger_line.nxdl.xml @@ -1052,9 +1052,9 @@ Kinetic energy of the emitted Auger electron. - + - The element in which this Auger line occurs. + The element that emits this line. diff --git a/base_classes/NXemission_line.nxdl.xml b/contributed_definitions/NXemission_line.nxdl.xml similarity index 99% rename from base_classes/NXemission_line.nxdl.xml rename to contributed_definitions/NXemission_line.nxdl.xml index 64e4e9b8dc..76e8d6d85f 100644 --- a/base_classes/NXemission_line.nxdl.xml +++ b/contributed_definitions/NXemission_line.nxdl.xml @@ -623,7 +623,7 @@ Energy of the emission line. - + The element that emits this line. diff --git a/base_classes/NXemission_lines.nxdl.xml b/contributed_definitions/NXemission_lines.nxdl.xml similarity index 100% rename from base_classes/NXemission_lines.nxdl.xml rename to contributed_definitions/NXemission_lines.nxdl.xml From 236344a20ceeefd35ee128a37b81bdd816031589 Mon Sep 17 00:00:00 2001 From: Marius Retegan Date: Fri, 5 Jun 2026 17:31:27 +0200 Subject: [PATCH 09/20] Deduplicate Auger lines --- contributed_definitions/NXauger_line.nxdl.xml | 86 +------------------ .../NXemission_line.nxdl.xml | 2 +- .../NXemission_lines.nxdl.xml | 2 +- 3 files changed, 3 insertions(+), 87 deletions(-) diff --git a/contributed_definitions/NXauger_line.nxdl.xml b/contributed_definitions/NXauger_line.nxdl.xml index 8d4d58190e..a1233e80b3 100644 --- a/contributed_definitions/NXauger_line.nxdl.xml +++ b/contributed_definitions/NXauger_line.nxdl.xml @@ -70,7 +70,6 @@ - @@ -100,8 +99,6 @@ - - @@ -130,9 +127,6 @@ - - - @@ -160,10 +154,6 @@ - - - - @@ -190,11 +180,6 @@ - - - - - @@ -220,12 +205,6 @@ - - - - - - @@ -250,13 +229,6 @@ - - - - - - - @@ -309,7 +281,6 @@ - @@ -338,8 +309,6 @@ - - @@ -367,9 +336,6 @@ - - - @@ -396,10 +362,6 @@ - - - - @@ -425,11 +387,6 @@ - - - - - @@ -454,12 +411,6 @@ - - - - - - @@ -511,7 +462,6 @@ - @@ -539,8 +489,6 @@ - - @@ -567,9 +515,6 @@ - - - @@ -595,10 +540,6 @@ - - - - @@ -623,11 +564,6 @@ - - - - - @@ -678,7 +614,6 @@ - @@ -705,8 +640,6 @@ - - @@ -732,9 +665,6 @@ - - - @@ -759,10 +689,6 @@ - - - - @@ -812,7 +738,6 @@ - @@ -838,8 +763,6 @@ - - @@ -864,9 +787,6 @@ - - - @@ -915,7 +835,6 @@ - @@ -940,8 +859,6 @@ - - @@ -989,7 +906,6 @@ - @@ -1057,4 +973,4 @@ The element that emits this line. - + \ No newline at end of file diff --git a/contributed_definitions/NXemission_line.nxdl.xml b/contributed_definitions/NXemission_line.nxdl.xml index 76e8d6d85f..f8c4a7bdca 100644 --- a/contributed_definitions/NXemission_line.nxdl.xml +++ b/contributed_definitions/NXemission_line.nxdl.xml @@ -628,4 +628,4 @@ The element that emits this line. - + \ No newline at end of file diff --git a/contributed_definitions/NXemission_lines.nxdl.xml b/contributed_definitions/NXemission_lines.nxdl.xml index 45c02c8c4e..28bdb7e142 100644 --- a/contributed_definitions/NXemission_lines.nxdl.xml +++ b/contributed_definitions/NXemission_lines.nxdl.xml @@ -34,4 +34,4 @@ An emission line described by this collection. - + \ No newline at end of file From 4257aaca3402def62b0c95f8cd89870892566fb9 Mon Sep 17 00:00:00 2001 From: Marius Retegan Date: Fri, 5 Jun 2026 17:59:57 +0200 Subject: [PATCH 10/20] Update doc --- contributed_definitions/NXauger_line.nxdl.xml | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/contributed_definitions/NXauger_line.nxdl.xml b/contributed_definitions/NXauger_line.nxdl.xml index a1233e80b3..e494ca92b8 100644 --- a/contributed_definitions/NXauger_line.nxdl.xml +++ b/contributed_definitions/NXauger_line.nxdl.xml @@ -970,7 +970,7 @@ - The element that emits this line. + The element undergoing the Auger transition. \ No newline at end of file From a049c045b8f25f76f9a091b34c0397cfcee23292 Mon Sep 17 00:00:00 2001 From: Marius Retegan Date: Thu, 25 Jun 2026 10:19:53 +0700 Subject: [PATCH 11/20] Revert "Replace NXelement with NXatom" This reverts commit 72d12a7c41fb272ff2c8e68bd59715f02945246d. --- .../NXauger_line.nxdl.xml | 2 +- base_classes/NXelement.nxdl.xml | 171 ++++++++++++++++++ .../NXemission_line.nxdl.xml | 2 +- .../NXemission_lines.nxdl.xml | 0 4 files changed, 173 insertions(+), 2 deletions(-) rename {contributed_definitions => base_classes}/NXauger_line.nxdl.xml (99%) create mode 100644 base_classes/NXelement.nxdl.xml rename {contributed_definitions => base_classes}/NXemission_line.nxdl.xml (99%) rename {contributed_definitions => base_classes}/NXemission_lines.nxdl.xml (100%) diff --git a/contributed_definitions/NXauger_line.nxdl.xml b/base_classes/NXauger_line.nxdl.xml similarity index 99% rename from contributed_definitions/NXauger_line.nxdl.xml rename to base_classes/NXauger_line.nxdl.xml index e494ca92b8..f53796b6a8 100644 --- a/contributed_definitions/NXauger_line.nxdl.xml +++ b/base_classes/NXauger_line.nxdl.xml @@ -968,7 +968,7 @@ Kinetic energy of the emitted Auger electron. - + The element undergoing the Auger transition. diff --git a/base_classes/NXelement.nxdl.xml b/base_classes/NXelement.nxdl.xml new file mode 100644 index 0000000000..19237a8d29 --- /dev/null +++ b/base_classes/NXelement.nxdl.xml @@ -0,0 +1,171 @@ + + + + + Definition of a chemical element. + + + For each symbol, the atomic number, common English name, and standard atomic weight are also given. + + + 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 + + + + The charge number *Z* of the atomic nucleus. + + + + *Relative atomic mass* of the element in *amu*. It can be but is not restricted to the + *standard atomic weight* (using the natural abundance of isotopes). + + + + The charge of the atom after ionic approximation of its heteronuclear bonds. + + diff --git a/contributed_definitions/NXemission_line.nxdl.xml b/base_classes/NXemission_line.nxdl.xml similarity index 99% rename from contributed_definitions/NXemission_line.nxdl.xml rename to base_classes/NXemission_line.nxdl.xml index f8c4a7bdca..e56587165b 100644 --- a/contributed_definitions/NXemission_line.nxdl.xml +++ b/base_classes/NXemission_line.nxdl.xml @@ -623,7 +623,7 @@ Energy of the emission line. - + The element that emits this line. diff --git a/contributed_definitions/NXemission_lines.nxdl.xml b/base_classes/NXemission_lines.nxdl.xml similarity index 100% rename from contributed_definitions/NXemission_lines.nxdl.xml rename to base_classes/NXemission_lines.nxdl.xml From e90c12e6df5965c3eb415e20361b06ee4f35f4da Mon Sep 17 00:00:00 2001 From: Marius Retegan Date: Thu, 25 Jun 2026 11:45:37 +0700 Subject: [PATCH 12/20] Update NXelement documentation --- base_classes/NXelement.nxdl.xml | 246 ++++++++++++++++---------------- 1 file changed, 126 insertions(+), 120 deletions(-) diff --git a/base_classes/NXelement.nxdl.xml b/base_classes/NXelement.nxdl.xml index 19237a8d29..49be2977b1 100644 --- a/base_classes/NXelement.nxdl.xml +++ b/base_classes/NXelement.nxdl.xml @@ -30,130 +30,136 @@ xmlns:xsi="http://www.w3.org/2001/XMLSchema-instance" xsi:schemaLocation="http://definition.nexusformat.org/nxdl/3.1 ../nxdl.xsd" > - Definition of a chemical element. + + Definition of a chemical element. + + This group identifies a single element of the periodic table, not a specific isotope. + - For each symbol, the atomic number, common English name, and standard atomic weight are also given. + Chemical symbol of the element, following IUPAC notation. For each + symbol, the common English name, atomic number, and standard atomic + weight are documented. - 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 + name="hydrogen", atomic_number=1, standard_atomic_weight=1.0078 + name="helium", atomic_number=2, standard_atomic_weight=4.0026 + name="lithium", atomic_number=3, standard_atomic_weight=6.94 + name="beryllium", atomic_number=4, standard_atomic_weight=9.0122 + name="boron", atomic_number=5, standard_atomic_weight=10.81 + name="carbon", atomic_number=6, standard_atomic_weight=12.011 + name="nitrogen", atomic_number=7, standard_atomic_weight=14.007 + name="oxygen", atomic_number=8, standard_atomic_weight=15.999 + name="fluorine", atomic_number=9, standard_atomic_weight=18.9984 + name="neon", atomic_number=10, standard_atomic_weight=20.1797 + name="sodium", atomic_number=11, standard_atomic_weight=22.9898 + name="magnesium", atomic_number=12, standard_atomic_weight=24.305 + name="aluminum", atomic_number=13, standard_atomic_weight=26.9815 + name="silicon", atomic_number=14, standard_atomic_weight=28.085 + name="phosphorus", atomic_number=15, standard_atomic_weight=30.9738 + name="sulfur", atomic_number=16, standard_atomic_weight=32.06 + name="chlorine", atomic_number=17, standard_atomic_weight=35.453 + name="argon", atomic_number=18, standard_atomic_weight=39.948 + name="potassium", atomic_number=19, standard_atomic_weight=39.0983 + name="calcium", atomic_number=20, standard_atomic_weight=40.078 + name="scandium", atomic_number=21, standard_atomic_weight=44.9559 + name="titanium", atomic_number=22, standard_atomic_weight=47.867 + name="vanadium", atomic_number=23, standard_atomic_weight=50.9415 + name="chromium", atomic_number=24, standard_atomic_weight=51.996 + name="manganese", atomic_number=25, standard_atomic_weight=54.938 + name="iron", atomic_number=26, standard_atomic_weight=55.845 + name="cobalt", atomic_number=27, standard_atomic_weight=58.9332 + name="nickel", atomic_number=28, standard_atomic_weight=58.6934 + name="copper", atomic_number=29, standard_atomic_weight=63.546 + name="zinc", atomic_number=30, standard_atomic_weight=65.38 + name="gallium", atomic_number=31, standard_atomic_weight=69.72 + name="germanium", atomic_number=32, standard_atomic_weight=72.63 + name="arsenic", atomic_number=33, standard_atomic_weight=74.9216 + name="selenium", atomic_number=34, standard_atomic_weight=78.971 + name="bromine", atomic_number=35, standard_atomic_weight=79.904 + name="krypton", atomic_number=36, standard_atomic_weight=83.798 + name="rubidium", atomic_number=37, standard_atomic_weight=85.4678 + name="strontium", atomic_number=38, standard_atomic_weight=87.62 + name="yttrium", atomic_number=39, standard_atomic_weight=88.9058 + name="zirconium", atomic_number=40, standard_atomic_weight=91.224 + name="niobium", atomic_number=41, standard_atomic_weight=92.9064 + name="molybdenum", atomic_number=42, standard_atomic_weight=95.95 + name="technetium", atomic_number=43, standard_atomic_weight=97.907 + name="ruthenium", atomic_number=44, standard_atomic_weight=101.07 + name="rhodium", atomic_number=45, standard_atomic_weight=102.906 + name="palladium", atomic_number=46, standard_atomic_weight=106.42 + name="silver", atomic_number=47, standard_atomic_weight=107.868 + name="cadmium", atomic_number=48, standard_atomic_weight=112.414 + name="indium", atomic_number=49, standard_atomic_weight=114.818 + name="tin", atomic_number=50, standard_atomic_weight=118.71 + name="antimony", atomic_number=51, standard_atomic_weight=121.76 + name="tellurium", atomic_number=52, standard_atomic_weight=127.6 + name="iodine", atomic_number=53, standard_atomic_weight=126.905 + name="xenon", atomic_number=54, standard_atomic_weight=131.293 + name="cesium", atomic_number=55, standard_atomic_weight=132.905 + name="barium", atomic_number=56, standard_atomic_weight=137.327 + name="lanthanum", atomic_number=57, standard_atomic_weight=138.905 + name="cerium", atomic_number=58, standard_atomic_weight=140.116 + name="praseodymium", atomic_number=59, standard_atomic_weight=140.908 + name="neodymium", atomic_number=60, standard_atomic_weight=144.242 + name="promethium", atomic_number=61, standard_atomic_weight=145.0 + name="samarium", atomic_number=62, standard_atomic_weight=150.36 + name="europium", atomic_number=63, standard_atomic_weight=151.96 + name="gadolinium", atomic_number=64, standard_atomic_weight=157.25 + name="terbium", atomic_number=65, standard_atomic_weight=158.925 + name="dysprosium", atomic_number=66, standard_atomic_weight=162.5 + name="holmium", atomic_number=67, standard_atomic_weight=164.93 + name="erbium", atomic_number=68, standard_atomic_weight=167.259 + name="thulium", atomic_number=69, standard_atomic_weight=168.934 + name="ytterbium", atomic_number=70, standard_atomic_weight=173.045 + name="lutetium", atomic_number=71, standard_atomic_weight=174.967 + name="hafnium", atomic_number=72, standard_atomic_weight=178.49 + name="tantalum", atomic_number=73, standard_atomic_weight=180.948 + name="tungsten", atomic_number=74, standard_atomic_weight=183.84 + name="rhenium", atomic_number=75, standard_atomic_weight=186.207 + name="osmium", atomic_number=76, standard_atomic_weight=190.23 + name="iridium", atomic_number=77, standard_atomic_weight=192.217 + name="platinum", atomic_number=78, standard_atomic_weight=195.084 + name="gold", atomic_number=79, standard_atomic_weight=196.967 + name="mercury", atomic_number=80, standard_atomic_weight=200.592 + name="thallium", atomic_number=81, standard_atomic_weight=204.383 + name="lead", atomic_number=82, standard_atomic_weight=207.2 + name="bismuth", atomic_number=83, standard_atomic_weight=208.98 + name="polonium", atomic_number=84, standard_atomic_weight=209.0 + name="astatine", atomic_number=85, standard_atomic_weight=210.0 + name="radon", atomic_number=86, standard_atomic_weight=222.0 + name="francium", atomic_number=87, standard_atomic_weight=223.0 + name="radium", atomic_number=88, standard_atomic_weight=226.0 + name="actinium", atomic_number=89, standard_atomic_weight=227.0 + name="thorium", atomic_number=90, standard_atomic_weight=232.038 + name="protactinium", atomic_number=91, standard_atomic_weight=231.036 + name="uranium", atomic_number=92, standard_atomic_weight=238.029 + name="neptunium", atomic_number=93, standard_atomic_weight=237.048 + name="plutonium", atomic_number=94, standard_atomic_weight=239.052 + name="americium", atomic_number=95, standard_atomic_weight=243.0 + name="curium", atomic_number=96, standard_atomic_weight=247.0 + name="berkelium", atomic_number=97, standard_atomic_weight=247.0 + name="californium", atomic_number=98, standard_atomic_weight=251.0 + name="einsteinium", atomic_number=99, standard_atomic_weight=252 + name="fermium", atomic_number=100, standard_atomic_weight=257 + name="mendelevium", atomic_number=101, standard_atomic_weight=258 + name="nobelium", atomic_number=102, standard_atomic_weight=259 + name="lawrencium", atomic_number=103, standard_atomic_weight=266 + name="rutherfordium", atomic_number=104, standard_atomic_weight=267 + name="dubnium", atomic_number=105, standard_atomic_weight=268 + name="seaborgium", atomic_number=106, standard_atomic_weight=269 + name="bohrium", atomic_number=107, standard_atomic_weight=270 + name="hassium", atomic_number=108, standard_atomic_weight=269 + name="meitnerium", atomic_number=109, standard_atomic_weight=278 + name="darmstadtium", atomic_number=110, standard_atomic_weight=281 + name="roentgenium", atomic_number=111, standard_atomic_weight=282 + name="copernicium", atomic_number=112, standard_atomic_weight=285 + name="nihonium", atomic_number=113, standard_atomic_weight=286 + name="flerovium", atomic_number=114, standard_atomic_weight=289 + name="moscovium", atomic_number=115, standard_atomic_weight=290 + name="livermorium", atomic_number=116, standard_atomic_weight=293 + name="tennessine", atomic_number=117, standard_atomic_weight=294 + name="oganesson", atomic_number=118, standard_atomic_weight=294 From 2d8f7677236f615e9a45545de79002df55a4f8b1 Mon Sep 17 00:00:00 2001 From: Marius Retegan Date: Thu, 25 Jun 2026 11:48:54 +0700 Subject: [PATCH 13/20] Remove again NXemission_lines --- base_classes/NXemission_lines.nxdl.xml | 37 -------------------------- 1 file changed, 37 deletions(-) delete mode 100644 base_classes/NXemission_lines.nxdl.xml diff --git a/base_classes/NXemission_lines.nxdl.xml b/base_classes/NXemission_lines.nxdl.xml deleted file mode 100644 index 28bdb7e142..0000000000 --- a/base_classes/NXemission_lines.nxdl.xml +++ /dev/null @@ -1,37 +0,0 @@ - - - - - - A container for grouping multiple emission lines. - - Each child :ref:`NXemission_line` group describes a single emission line. - - - - An emission line described by this collection. - - - \ No newline at end of file From a846e638e1643b57890d4708b253a8c4bc718eb4 Mon Sep 17 00:00:00 2001 From: Marius Retegan Date: Thu, 25 Jun 2026 12:08:41 +0700 Subject: [PATCH 14/20] Update the copyright year --- base_classes/NXelement.nxdl.xml | 298 ++++++++++++++++---------------- 1 file changed, 146 insertions(+), 152 deletions(-) diff --git a/base_classes/NXelement.nxdl.xml b/base_classes/NXelement.nxdl.xml index 49be2977b1..6c171276ee 100644 --- a/base_classes/NXelement.nxdl.xml +++ b/base_classes/NXelement.nxdl.xml @@ -3,7 +3,7 @@ - - - Definition of a chemical element. + + + Definition of a chemical element. - This group identifies a single element of the periodic table, not a specific isotope. + This group identifies a single element of the periodic table, not a specific isotope. + + + + Chemical symbol of the element, following IUPAC notation. For each + symbol, the common English name, atomic number, and standard atomic + weight are documented. + + + name="hydrogen", atomic_number=1, standard_atomic_weight=1.0078 + name="helium", atomic_number=2, standard_atomic_weight=4.0026 + name="lithium", atomic_number=3, standard_atomic_weight=6.94 + name="beryllium", atomic_number=4, standard_atomic_weight=9.0122 + name="boron", atomic_number=5, standard_atomic_weight=10.81 + name="carbon", atomic_number=6, standard_atomic_weight=12.011 + name="nitrogen", atomic_number=7, standard_atomic_weight=14.007 + name="oxygen", atomic_number=8, standard_atomic_weight=15.999 + name="fluorine", atomic_number=9, standard_atomic_weight=18.9984 + name="neon", atomic_number=10, standard_atomic_weight=20.1797 + name="sodium", atomic_number=11, standard_atomic_weight=22.9898 + name="magnesium", atomic_number=12, standard_atomic_weight=24.305 + name="aluminum", atomic_number=13, standard_atomic_weight=26.9815 + name="silicon", atomic_number=14, standard_atomic_weight=28.085 + name="phosphorus", atomic_number=15, standard_atomic_weight=30.9738 + name="sulfur", atomic_number=16, standard_atomic_weight=32.06 + name="chlorine", atomic_number=17, standard_atomic_weight=35.453 + name="argon", atomic_number=18, standard_atomic_weight=39.948 + name="potassium", atomic_number=19, standard_atomic_weight=39.0983 + name="calcium", atomic_number=20, standard_atomic_weight=40.078 + name="scandium", atomic_number=21, standard_atomic_weight=44.9559 + name="titanium", atomic_number=22, standard_atomic_weight=47.867 + name="vanadium", atomic_number=23, standard_atomic_weight=50.9415 + name="chromium", atomic_number=24, standard_atomic_weight=51.996 + name="manganese", atomic_number=25, standard_atomic_weight=54.938 + name="iron", atomic_number=26, standard_atomic_weight=55.845 + name="cobalt", atomic_number=27, standard_atomic_weight=58.9332 + name="nickel", atomic_number=28, standard_atomic_weight=58.6934 + name="copper", atomic_number=29, standard_atomic_weight=63.546 + name="zinc", atomic_number=30, standard_atomic_weight=65.38 + name="gallium", atomic_number=31, standard_atomic_weight=69.72 + name="germanium", atomic_number=32, standard_atomic_weight=72.63 + name="arsenic", atomic_number=33, standard_atomic_weight=74.9216 + name="selenium", atomic_number=34, standard_atomic_weight=78.971 + name="bromine", atomic_number=35, standard_atomic_weight=79.904 + name="krypton", atomic_number=36, standard_atomic_weight=83.798 + name="rubidium", atomic_number=37, standard_atomic_weight=85.4678 + name="strontium", atomic_number=38, standard_atomic_weight=87.62 + name="yttrium", atomic_number=39, standard_atomic_weight=88.9058 + name="zirconium", atomic_number=40, standard_atomic_weight=91.224 + name="niobium", atomic_number=41, standard_atomic_weight=92.9064 + name="molybdenum", atomic_number=42, standard_atomic_weight=95.95 + name="technetium", atomic_number=43, standard_atomic_weight=97.907 + name="ruthenium", atomic_number=44, standard_atomic_weight=101.07 + name="rhodium", atomic_number=45, standard_atomic_weight=102.906 + name="palladium", atomic_number=46, standard_atomic_weight=106.42 + name="silver", atomic_number=47, standard_atomic_weight=107.868 + name="cadmium", atomic_number=48, standard_atomic_weight=112.414 + name="indium", atomic_number=49, standard_atomic_weight=114.818 + name="tin", atomic_number=50, standard_atomic_weight=118.71 + name="antimony", atomic_number=51, standard_atomic_weight=121.76 + name="tellurium", atomic_number=52, standard_atomic_weight=127.6 + name="iodine", atomic_number=53, standard_atomic_weight=126.905 + name="xenon", atomic_number=54, standard_atomic_weight=131.293 + name="cesium", atomic_number=55, standard_atomic_weight=132.905 + name="barium", atomic_number=56, standard_atomic_weight=137.327 + name="lanthanum", atomic_number=57, standard_atomic_weight=138.905 + name="cerium", atomic_number=58, standard_atomic_weight=140.116 + name="praseodymium", atomic_number=59, standard_atomic_weight=140.908 + name="neodymium", atomic_number=60, standard_atomic_weight=144.242 + name="promethium", atomic_number=61, standard_atomic_weight=145.0 + name="samarium", atomic_number=62, standard_atomic_weight=150.36 + name="europium", atomic_number=63, standard_atomic_weight=151.96 + name="gadolinium", atomic_number=64, standard_atomic_weight=157.25 + name="terbium", atomic_number=65, standard_atomic_weight=158.925 + name="dysprosium", atomic_number=66, standard_atomic_weight=162.5 + name="holmium", atomic_number=67, standard_atomic_weight=164.93 + name="erbium", atomic_number=68, standard_atomic_weight=167.259 + name="thulium", atomic_number=69, standard_atomic_weight=168.934 + name="ytterbium", atomic_number=70, standard_atomic_weight=173.045 + name="lutetium", atomic_number=71, standard_atomic_weight=174.967 + name="hafnium", atomic_number=72, standard_atomic_weight=178.49 + name="tantalum", atomic_number=73, standard_atomic_weight=180.948 + name="tungsten", atomic_number=74, standard_atomic_weight=183.84 + name="rhenium", atomic_number=75, standard_atomic_weight=186.207 + name="osmium", atomic_number=76, standard_atomic_weight=190.23 + name="iridium", atomic_number=77, standard_atomic_weight=192.217 + name="platinum", atomic_number=78, standard_atomic_weight=195.084 + name="gold", atomic_number=79, standard_atomic_weight=196.967 + name="mercury", atomic_number=80, standard_atomic_weight=200.592 + name="thallium", atomic_number=81, standard_atomic_weight=204.383 + name="lead", atomic_number=82, standard_atomic_weight=207.2 + name="bismuth", atomic_number=83, standard_atomic_weight=208.98 + name="polonium", atomic_number=84, standard_atomic_weight=209.0 + name="astatine", atomic_number=85, standard_atomic_weight=210.0 + name="radon", atomic_number=86, standard_atomic_weight=222.0 + name="francium", atomic_number=87, standard_atomic_weight=223.0 + name="radium", atomic_number=88, standard_atomic_weight=226.0 + name="actinium", atomic_number=89, standard_atomic_weight=227.0 + name="thorium", atomic_number=90, standard_atomic_weight=232.038 + name="protactinium", atomic_number=91, standard_atomic_weight=231.036 + name="uranium", atomic_number=92, standard_atomic_weight=238.029 + name="neptunium", atomic_number=93, standard_atomic_weight=237.048 + name="plutonium", atomic_number=94, standard_atomic_weight=239.052 + name="americium", atomic_number=95, standard_atomic_weight=243.0 + name="curium", atomic_number=96, standard_atomic_weight=247.0 + name="berkelium", atomic_number=97, standard_atomic_weight=247.0 + name="californium", atomic_number=98, standard_atomic_weight=251.0 + name="einsteinium", atomic_number=99, standard_atomic_weight=252 + name="fermium", atomic_number=100, standard_atomic_weight=257 + name="mendelevium", atomic_number=101, standard_atomic_weight=258 + name="nobelium", atomic_number=102, standard_atomic_weight=259 + name="lawrencium", atomic_number=103, standard_atomic_weight=266 + name="rutherfordium", atomic_number=104, standard_atomic_weight=267 + name="dubnium", atomic_number=105, standard_atomic_weight=268 + name="seaborgium", atomic_number=106, standard_atomic_weight=269 + name="bohrium", atomic_number=107, standard_atomic_weight=270 + name="hassium", atomic_number=108, standard_atomic_weight=269 + name="meitnerium", atomic_number=109, standard_atomic_weight=278 + name="darmstadtium", atomic_number=110, standard_atomic_weight=281 + name="roentgenium", atomic_number=111, standard_atomic_weight=282 + name="copernicium", atomic_number=112, standard_atomic_weight=285 + name="nihonium", atomic_number=113, standard_atomic_weight=286 + name="flerovium", atomic_number=114, standard_atomic_weight=289 + name="moscovium", atomic_number=115, standard_atomic_weight=290 + name="livermorium", atomic_number=116, standard_atomic_weight=293 + name="tennessine", atomic_number=117, standard_atomic_weight=294 + name="oganesson", atomic_number=118, standard_atomic_weight=294 + + + + The charge number *Z* of the atomic nucleus. + + + + *Relative atomic mass* of the element in *amu*. It can be but is not restricted to the + *standard atomic weight* (using the natural abundance of isotopes). - - - Chemical symbol of the element, following IUPAC notation. For each - symbol, the common English name, atomic number, and standard atomic - weight are documented. - - - name="hydrogen", atomic_number=1, standard_atomic_weight=1.0078 - name="helium", atomic_number=2, standard_atomic_weight=4.0026 - name="lithium", atomic_number=3, standard_atomic_weight=6.94 - name="beryllium", atomic_number=4, standard_atomic_weight=9.0122 - name="boron", atomic_number=5, standard_atomic_weight=10.81 - name="carbon", atomic_number=6, standard_atomic_weight=12.011 - name="nitrogen", atomic_number=7, standard_atomic_weight=14.007 - name="oxygen", atomic_number=8, standard_atomic_weight=15.999 - name="fluorine", atomic_number=9, standard_atomic_weight=18.9984 - name="neon", atomic_number=10, standard_atomic_weight=20.1797 - name="sodium", atomic_number=11, standard_atomic_weight=22.9898 - name="magnesium", atomic_number=12, standard_atomic_weight=24.305 - name="aluminum", atomic_number=13, standard_atomic_weight=26.9815 - name="silicon", atomic_number=14, standard_atomic_weight=28.085 - name="phosphorus", atomic_number=15, standard_atomic_weight=30.9738 - name="sulfur", atomic_number=16, standard_atomic_weight=32.06 - name="chlorine", atomic_number=17, standard_atomic_weight=35.453 - name="argon", atomic_number=18, standard_atomic_weight=39.948 - name="potassium", atomic_number=19, standard_atomic_weight=39.0983 - name="calcium", atomic_number=20, standard_atomic_weight=40.078 - name="scandium", atomic_number=21, standard_atomic_weight=44.9559 - name="titanium", atomic_number=22, standard_atomic_weight=47.867 - name="vanadium", atomic_number=23, standard_atomic_weight=50.9415 - name="chromium", atomic_number=24, standard_atomic_weight=51.996 - name="manganese", atomic_number=25, standard_atomic_weight=54.938 - name="iron", atomic_number=26, standard_atomic_weight=55.845 - name="cobalt", atomic_number=27, standard_atomic_weight=58.9332 - name="nickel", atomic_number=28, standard_atomic_weight=58.6934 - name="copper", atomic_number=29, standard_atomic_weight=63.546 - name="zinc", atomic_number=30, standard_atomic_weight=65.38 - name="gallium", atomic_number=31, standard_atomic_weight=69.72 - name="germanium", atomic_number=32, standard_atomic_weight=72.63 - name="arsenic", atomic_number=33, standard_atomic_weight=74.9216 - name="selenium", atomic_number=34, standard_atomic_weight=78.971 - name="bromine", atomic_number=35, standard_atomic_weight=79.904 - name="krypton", atomic_number=36, standard_atomic_weight=83.798 - name="rubidium", atomic_number=37, standard_atomic_weight=85.4678 - name="strontium", atomic_number=38, standard_atomic_weight=87.62 - name="yttrium", atomic_number=39, standard_atomic_weight=88.9058 - name="zirconium", atomic_number=40, standard_atomic_weight=91.224 - name="niobium", atomic_number=41, standard_atomic_weight=92.9064 - name="molybdenum", atomic_number=42, standard_atomic_weight=95.95 - name="technetium", atomic_number=43, standard_atomic_weight=97.907 - name="ruthenium", atomic_number=44, standard_atomic_weight=101.07 - name="rhodium", atomic_number=45, standard_atomic_weight=102.906 - name="palladium", atomic_number=46, standard_atomic_weight=106.42 - name="silver", atomic_number=47, standard_atomic_weight=107.868 - name="cadmium", atomic_number=48, standard_atomic_weight=112.414 - name="indium", atomic_number=49, standard_atomic_weight=114.818 - name="tin", atomic_number=50, standard_atomic_weight=118.71 - name="antimony", atomic_number=51, standard_atomic_weight=121.76 - name="tellurium", atomic_number=52, standard_atomic_weight=127.6 - name="iodine", atomic_number=53, standard_atomic_weight=126.905 - name="xenon", atomic_number=54, standard_atomic_weight=131.293 - name="cesium", atomic_number=55, standard_atomic_weight=132.905 - name="barium", atomic_number=56, standard_atomic_weight=137.327 - name="lanthanum", atomic_number=57, standard_atomic_weight=138.905 - name="cerium", atomic_number=58, standard_atomic_weight=140.116 - name="praseodymium", atomic_number=59, standard_atomic_weight=140.908 - name="neodymium", atomic_number=60, standard_atomic_weight=144.242 - name="promethium", atomic_number=61, standard_atomic_weight=145.0 - name="samarium", atomic_number=62, standard_atomic_weight=150.36 - name="europium", atomic_number=63, standard_atomic_weight=151.96 - name="gadolinium", atomic_number=64, standard_atomic_weight=157.25 - name="terbium", atomic_number=65, standard_atomic_weight=158.925 - name="dysprosium", atomic_number=66, standard_atomic_weight=162.5 - name="holmium", atomic_number=67, standard_atomic_weight=164.93 - name="erbium", atomic_number=68, standard_atomic_weight=167.259 - name="thulium", atomic_number=69, standard_atomic_weight=168.934 - name="ytterbium", atomic_number=70, standard_atomic_weight=173.045 - name="lutetium", atomic_number=71, standard_atomic_weight=174.967 - name="hafnium", atomic_number=72, standard_atomic_weight=178.49 - name="tantalum", atomic_number=73, standard_atomic_weight=180.948 - name="tungsten", atomic_number=74, standard_atomic_weight=183.84 - name="rhenium", atomic_number=75, standard_atomic_weight=186.207 - name="osmium", atomic_number=76, standard_atomic_weight=190.23 - name="iridium", atomic_number=77, standard_atomic_weight=192.217 - name="platinum", atomic_number=78, standard_atomic_weight=195.084 - name="gold", atomic_number=79, standard_atomic_weight=196.967 - name="mercury", atomic_number=80, standard_atomic_weight=200.592 - name="thallium", atomic_number=81, standard_atomic_weight=204.383 - name="lead", atomic_number=82, standard_atomic_weight=207.2 - name="bismuth", atomic_number=83, standard_atomic_weight=208.98 - name="polonium", atomic_number=84, standard_atomic_weight=209.0 - name="astatine", atomic_number=85, standard_atomic_weight=210.0 - name="radon", atomic_number=86, standard_atomic_weight=222.0 - name="francium", atomic_number=87, standard_atomic_weight=223.0 - name="radium", atomic_number=88, standard_atomic_weight=226.0 - name="actinium", atomic_number=89, standard_atomic_weight=227.0 - name="thorium", atomic_number=90, standard_atomic_weight=232.038 - name="protactinium", atomic_number=91, standard_atomic_weight=231.036 - name="uranium", atomic_number=92, standard_atomic_weight=238.029 - name="neptunium", atomic_number=93, standard_atomic_weight=237.048 - name="plutonium", atomic_number=94, standard_atomic_weight=239.052 - name="americium", atomic_number=95, standard_atomic_weight=243.0 - name="curium", atomic_number=96, standard_atomic_weight=247.0 - name="berkelium", atomic_number=97, standard_atomic_weight=247.0 - name="californium", atomic_number=98, standard_atomic_weight=251.0 - name="einsteinium", atomic_number=99, standard_atomic_weight=252 - name="fermium", atomic_number=100, standard_atomic_weight=257 - name="mendelevium", atomic_number=101, standard_atomic_weight=258 - name="nobelium", atomic_number=102, standard_atomic_weight=259 - name="lawrencium", atomic_number=103, standard_atomic_weight=266 - name="rutherfordium", atomic_number=104, standard_atomic_weight=267 - name="dubnium", atomic_number=105, standard_atomic_weight=268 - name="seaborgium", atomic_number=106, standard_atomic_weight=269 - name="bohrium", atomic_number=107, standard_atomic_weight=270 - name="hassium", atomic_number=108, standard_atomic_weight=269 - name="meitnerium", atomic_number=109, standard_atomic_weight=278 - name="darmstadtium", atomic_number=110, standard_atomic_weight=281 - name="roentgenium", atomic_number=111, standard_atomic_weight=282 - name="copernicium", atomic_number=112, standard_atomic_weight=285 - name="nihonium", atomic_number=113, standard_atomic_weight=286 - name="flerovium", atomic_number=114, standard_atomic_weight=289 - name="moscovium", atomic_number=115, standard_atomic_weight=290 - name="livermorium", atomic_number=116, standard_atomic_weight=293 - name="tennessine", atomic_number=117, standard_atomic_weight=294 - name="oganesson", atomic_number=118, standard_atomic_weight=294 - - - - The charge number *Z* of the atomic nucleus. - - - - *Relative atomic mass* of the element in *amu*. It can be but is not restricted to the - *standard atomic weight* (using the natural abundance of isotopes). - - - - The charge of the atom after ionic approximation of its heteronuclear bonds. - + + + The charge of the atom after ionic approximation of its heteronuclear bonds. + From 205e7ce613bd41ceb7ae0840bcecbbc58a0be5c3 Mon Sep 17 00:00:00 2001 From: Marius Retegan Date: Thu, 25 Jun 2026 12:21:26 +0700 Subject: [PATCH 15/20] Remove minOccurs and maxOccurs attributes --- base_classes/NXelement.nxdl.xml | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/base_classes/NXelement.nxdl.xml b/base_classes/NXelement.nxdl.xml index 6c171276ee..7cac682f47 100644 --- a/base_classes/NXelement.nxdl.xml +++ b/base_classes/NXelement.nxdl.xml @@ -29,7 +29,7 @@ This group identifies a single element of the periodic table, not a specific isotope. - + Chemical symbol of the element, following IUPAC notation. For each symbol, the common English name, atomic number, and standard atomic From b6171ee64cdf5146ebdf9cc030564b0b1ff90f20 Mon Sep 17 00:00:00 2001 From: Marius Retegan Date: Thu, 25 Jun 2026 12:21:38 +0700 Subject: [PATCH 16/20] Remove optional fields from NXelement definition --- base_classes/NXelement.nxdl.xml | 12 ------------ 1 file changed, 12 deletions(-) diff --git a/base_classes/NXelement.nxdl.xml b/base_classes/NXelement.nxdl.xml index 7cac682f47..25f8ee75e0 100644 --- a/base_classes/NXelement.nxdl.xml +++ b/base_classes/NXelement.nxdl.xml @@ -156,16 +156,4 @@ name="oganesson", atomic_number=118, standard_atomic_weight=294 - - The charge number *Z* of the atomic nucleus. - - - - *Relative atomic mass* of the element in *amu*. It can be but is not restricted to the - *standard atomic weight* (using the natural abundance of isotopes). - - - - The charge of the atom after ionic approximation of its heteronuclear bonds. - From 46d28083fc5ee6e172b36575a855de7216de9fcf Mon Sep 17 00:00:00 2001 From: Marius Retegan Date: Thu, 25 Jun 2026 12:24:26 +0700 Subject: [PATCH 17/20] Fix missing newline --- base_classes/NXauger_line.nxdl.xml | 2 +- base_classes/NXemission_line.nxdl.xml | 2 +- 2 files changed, 2 insertions(+), 2 deletions(-) diff --git a/base_classes/NXauger_line.nxdl.xml b/base_classes/NXauger_line.nxdl.xml index f53796b6a8..5bb6847d51 100644 --- a/base_classes/NXauger_line.nxdl.xml +++ b/base_classes/NXauger_line.nxdl.xml @@ -973,4 +973,4 @@ The element undergoing the Auger transition. - \ No newline at end of file + diff --git a/base_classes/NXemission_line.nxdl.xml b/base_classes/NXemission_line.nxdl.xml index e56587165b..64e4e9b8dc 100644 --- a/base_classes/NXemission_line.nxdl.xml +++ b/base_classes/NXemission_line.nxdl.xml @@ -628,4 +628,4 @@ The element that emits this line. - \ No newline at end of file + From a0143227a8316b67446814412d874e9c102771a0 Mon Sep 17 00:00:00 2001 From: Marius Retegan Date: Thu, 25 Jun 2026 14:02:04 +0700 Subject: [PATCH 18/20] Move the classes to contributed_definitions --- {base_classes => contributed_definitions}/NXauger_line.nxdl.xml | 0 {base_classes => contributed_definitions}/NXelement.nxdl.xml | 0 .../NXemission_line.nxdl.xml | 0 3 files changed, 0 insertions(+), 0 deletions(-) rename {base_classes => contributed_definitions}/NXauger_line.nxdl.xml (100%) rename {base_classes => contributed_definitions}/NXelement.nxdl.xml (100%) rename {base_classes => contributed_definitions}/NXemission_line.nxdl.xml (100%) diff --git a/base_classes/NXauger_line.nxdl.xml b/contributed_definitions/NXauger_line.nxdl.xml similarity index 100% rename from base_classes/NXauger_line.nxdl.xml rename to contributed_definitions/NXauger_line.nxdl.xml diff --git a/base_classes/NXelement.nxdl.xml b/contributed_definitions/NXelement.nxdl.xml similarity index 100% rename from base_classes/NXelement.nxdl.xml rename to contributed_definitions/NXelement.nxdl.xml diff --git a/base_classes/NXemission_line.nxdl.xml b/contributed_definitions/NXemission_line.nxdl.xml similarity index 100% rename from base_classes/NXemission_line.nxdl.xml rename to contributed_definitions/NXemission_line.nxdl.xml From ef88e3528d9e68cc5a71155222ec6c7964bf4db5 Mon Sep 17 00:00:00 2001 From: Marius Retegan Date: Thu, 25 Jun 2026 14:57:21 +0700 Subject: [PATCH 19/20] Update the top documentation blocks --- contributed_definitions/NXauger_line.nxdl.xml | 8 ++++---- contributed_definitions/NXelement.nxdl.xml | 5 ++--- contributed_definitions/NXemission_line.nxdl.xml | 5 +++-- 3 files changed, 9 insertions(+), 9 deletions(-) diff --git a/contributed_definitions/NXauger_line.nxdl.xml b/contributed_definitions/NXauger_line.nxdl.xml index 5bb6847d51..e757d2cda1 100644 --- a/contributed_definitions/NXauger_line.nxdl.xml +++ b/contributed_definitions/NXauger_line.nxdl.xml @@ -25,10 +25,10 @@ xmlns="http://definition.nexusformat.org/nxdl/3.1" xmlns:xsi="http://www.w3.org/2001/XMLSchema-instance" xsi:schemaLocation="http://definition.nexusformat.org/nxdl/3.1 ../nxdl.xsd"> - An Auger line describes a non-radiative decay process where an atom - with a core hole relaxes by filling the hole with an electron from a higher - energy level while simultaneously ejecting another electron (the Auger - electron). + An Auger line. It arises from the non-radiative decay of an atom with a + core hole: an electron from a higher level fills the hole and another + electron, the Auger electron, is ejected, with a kinetic energy + characteristic of the atom. diff --git a/contributed_definitions/NXelement.nxdl.xml b/contributed_definitions/NXelement.nxdl.xml index 25f8ee75e0..24400ad292 100644 --- a/contributed_definitions/NXelement.nxdl.xml +++ b/contributed_definitions/NXelement.nxdl.xml @@ -25,9 +25,8 @@ xmlns="http://definition.nexusformat.org/nxdl/3.1" xmlns:xsi="http://www.w3.org/2001/XMLSchema-instance" xsi:schemaLocation="http://definition.nexusformat.org/nxdl/3.1 ../nxdl.xsd"> - Definition of a chemical element. - - This group identifies a single element of the periodic table, not a specific isotope. + A chemical element of the periodic table. It is identified by its atomic + number, as a species and not as a specific isotope. diff --git a/contributed_definitions/NXemission_line.nxdl.xml b/contributed_definitions/NXemission_line.nxdl.xml index 64e4e9b8dc..a0fb5dbe8f 100644 --- a/contributed_definitions/NXemission_line.nxdl.xml +++ b/contributed_definitions/NXemission_line.nxdl.xml @@ -25,8 +25,9 @@ xmlns="http://definition.nexusformat.org/nxdl/3.1" xmlns:xsi="http://www.w3.org/2001/XMLSchema-instance" xsi:schemaLocation="http://definition.nexusformat.org/nxdl/3.1 ../nxdl.xsd"> - An emission line is a spectral line with a discrete frequency that is - characteristic of the emitting atom. + An emission line. It arises from the radiative decay of an atom with a + core hole: an electron from a higher level fills the hole and a photon is + emitted, with an energy characteristic of the atom. From e98db13f174f6319b4b3c341c7ab4038cc92d49b Mon Sep 17 00:00:00 2001 From: Marius Retegan Date: Thu, 25 Jun 2026 15:42:51 +0700 Subject: [PATCH 20/20] Add the name attribute to group element --- contributed_definitions/NXauger_line.nxdl.xml | 2 +- contributed_definitions/NXemission_line.nxdl.xml | 2 +- 2 files changed, 2 insertions(+), 2 deletions(-) diff --git a/contributed_definitions/NXauger_line.nxdl.xml b/contributed_definitions/NXauger_line.nxdl.xml index e757d2cda1..34328032b8 100644 --- a/contributed_definitions/NXauger_line.nxdl.xml +++ b/contributed_definitions/NXauger_line.nxdl.xml @@ -968,7 +968,7 @@ Kinetic energy of the emitted Auger electron. - + The element undergoing the Auger transition. diff --git a/contributed_definitions/NXemission_line.nxdl.xml b/contributed_definitions/NXemission_line.nxdl.xml index a0fb5dbe8f..4c3d7df898 100644 --- a/contributed_definitions/NXemission_line.nxdl.xml +++ b/contributed_definitions/NXemission_line.nxdl.xml @@ -624,7 +624,7 @@ Energy of the emission line. - + The element that emits this line.