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| <?xml version="1.0" encoding="UTF-8"?> | ||
| <?xml-stylesheet type="text/xsl" href="nxdlformat.xsl" ?> | ||
| <!-- | ||
| # NeXus - Neutron and X-ray Common Data Format | ||
| # | ||
| # Copyright (C) 2008-2022 NeXus International Advisory Committee (NIAC) | ||
| # | ||
| # This library is free software; you can redistribute it and/or | ||
| # modify it under the terms of the GNU Lesser General Public | ||
| # License as published by the Free Software Foundation; either | ||
| # version 3 of the License, or (at your option) any later version. | ||
| # | ||
| # This library is distributed in the hope that it will be useful, | ||
| # but WITHOUT ANY WARRANTY; without even the implied warranty of | ||
| # MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the GNU | ||
| # Lesser General Public License for more details. | ||
| # | ||
| # You should have received a copy of the GNU Lesser General Public | ||
| # License along with this library; if not, write to the Free Software | ||
| # Foundation, Inc., 59 Temple Place, Suite 330, Boston, MA 02111-1307 USA | ||
| # | ||
| # For further information, see http://www.nexusformat.org | ||
| --> | ||
| <definition | ||
| name="NXxas_new" | ||
| extends="NXobject" | ||
| type="group" | ||
| category="application" | ||
| 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 " | ||
| > | ||
| <symbols> | ||
| <doc> | ||
| The symbol(s) listed here will be used below to coordinate datasets with the same shape. | ||
| </doc> | ||
| <symbol name="nEnergy"> | ||
| <doc>Number of energy data points</doc> | ||
| </symbol> | ||
| <symbol name="nTransitions"> | ||
| <doc>Number of electronic transitions</doc> | ||
| </symbol> | ||
| </symbols> | ||
| <doc> | ||
| This is an application definition for X-ray absorption spectroscopy. | ||
| </doc> | ||
| <group type="NXentry"> | ||
| <field name="definition"> | ||
| <doc> Official NeXus NXDL schema to which this file conforms. TODO: replace NXxas </doc> | ||
| <enumeration> | ||
| <item value="NXxas_new"></item> | ||
| </enumeration> | ||
| </field> | ||
| <field name="mode" type="NX_CHAR"> | ||
| <doc></doc> | ||
| <enumeration> | ||
| <item value="transmission"> | ||
| <doc> | ||
| TODO | ||
| </doc> | ||
| </item> | ||
| <item value="fluorescence yield"> | ||
| <doc> | ||
| TODO total or partial fluorescence yield | ||
| </doc> | ||
| </item> | ||
| <item value="herfd"> | ||
| <doc> | ||
| TODO high energy resolution fluorescence detected | ||
| </doc> | ||
| </item> | ||
| <item value="electron yield"> | ||
| <doc> | ||
| TODO total or partial electron yield | ||
| </doc> | ||
| </item> | ||
| <item value="luminescence"> | ||
| <doc> | ||
| TODO | ||
| </doc> | ||
| </item> | ||
| <item value="calculated"> | ||
| <doc> | ||
| TODO | ||
| </doc> | ||
| </item> | ||
| <item value="x-ray Raman"> | ||
| <doc> | ||
| TODO | ||
| </doc> | ||
| </item> | ||
| <item value="electron energy loss"> | ||
| <doc> | ||
| TODO | ||
| </doc> | ||
| </item> | ||
| <item value="dafs"> | ||
| <doc> | ||
| TODO | ||
| </doc> | ||
| </item> | ||
| <item value="other"> | ||
| <doc> | ||
| TODO | ||
| </doc> | ||
| </item> | ||
| </enumeration> | ||
| </field> | ||
| <group type="NXelement" name="element"> | ||
| <doc>Excited element</doc> | ||
| <field name="symbol"></field> | ||
| </group> | ||
| <group type="NXelectron_level" name="absorption_edge"> | ||
| <doc>Excited electron level</doc> | ||
| <field name="name"></field> | ||
| </group> | ||
| <field name="emission_line" type="NX_CHAR" optional="true"> | ||
| <doc> | ||
| Emission lines relevant when :ref:`mode </NXxas_new/ENTRY/mode-field>` is | ||
| `fluorescence yield` or `herfd`. | ||
|
|
||
| The emission lines are described as a list of names of the form | ||
| *"INITIAL-FINAL"* where *INITAL* and *FINAL* are electron levels | ||
| as listed for :ref:`here </NXelectron_level/name-field>`. | ||
| </doc> | ||
| <dimensions rank="1"> | ||
| <dim index="1" value="nTransitions"/> | ||
| </dimensions> | ||
| </field> | ||
| <field name="energy" type="NX_FLOAT" units="NX_ENERGY"> | ||
| <doc>TODO</doc> | ||
| <dimensions rank="1"> | ||
| <dim index="1" value="nEnergy" /> | ||
| </dimensions> | ||
| </field> | ||
| <field name="intensity" type="NX_FLOAT" units="NX_ANY"> | ||
| <doc>TODO</doc> | ||
| <dimensions rank="1"> | ||
| <dim index="1" value="nEnergy" /> | ||
| </dimensions> | ||
| </field> | ||
| <field name="intensity_errors" type="NX_FLOAT" units="NX_ANY"> | ||
| <doc>TODO</doc> | ||
| <dimensions rank="1"> | ||
| <dim index="1" value="nEnergy" /> | ||
| </dimensions> | ||
| </field> | ||
| <group type="NXsample"> | ||
| <field name="name"> | ||
| <doc>Descriptive name of the sample</doc> | ||
| </field> | ||
| </group> | ||
| <group type="NXprocess" optional="true"> | ||
| <doc> | ||
| Description on how :ref:`energy </NXxas_new/ENTRY/energy-field>` | ||
| and :ref:`intensity </NXxas_new/ENTRY/intensity-field>` were obtained | ||
| from the raw data. | ||
| </doc> | ||
| </group> | ||
| <group type="NXinstrument" optional="true"> | ||
| <group type="NXsource"> | ||
| <field name="type"/> | ||
| <field name="name"/> | ||
| <field name="probe"> | ||
| <enumeration> | ||
| <item value="x-ray"/> | ||
| </enumeration> | ||
| </field> | ||
| </group> | ||
| <group type="NXmonochromator" name="monochromator" optional="true"> | ||
| <field name="energy" type="NX_FLOAT" units="NX_ENERGY" optional="true"> | ||
| <dimensions rank="1"> | ||
| <dim index="1" value="nEnergy" /> | ||
| </dimensions> | ||
| </field> | ||
| <group type="NXcrystal" name ="crystal" optional="true"> | ||
| <field name="d_spacing" type="NX_FLOAT" units="NX_LENGTH"> | ||
| <doc>spacing between crystal planes of the reflection</doc> | ||
| </field> | ||
| <field name="type"> | ||
| <doc>Type or material of monochromating substance (Si, Ge, Multilayer).</doc> | ||
| </field> | ||
| <field name="reflection" type="NX_INT" units="NX_UNITLESS"> | ||
| <doc>Miller indices (hkl) values of nominal reflection</doc> | ||
| <dimensions><dim index="1" value="3"/></dimensions> | ||
| </field> | ||
| </group> | ||
| </group> | ||
| <group type="NXdetector" minOccurs="0" maxOccurs="unbounded"> | ||
| <field name="data" type="NX_NUMBER"> | ||
| <dimensions rank="1"> | ||
| <dim index="1" value="nEnergy" /> | ||
| </dimensions> | ||
| </field> | ||
| </group> | ||
| <group type="NXdetector" name="i0" optional="true"> | ||
| <field name="data" type="NX_NUMBER"> | ||
| <dimensions rank="1"> | ||
| <dim index="1" value="nEnergy" /> | ||
| </dimensions> | ||
| </field> | ||
| </group> | ||
| </group> | ||
| <group type="NXdata" optional="true"> | ||
| <doc>XAS intensity versus energy plot</doc> | ||
| <link name="energy" target="/NXentry/energy"/> | ||
| <link name="intensity" target="/NXentry/intensity"/> | ||
| </group> | ||
| <group type="NXCollection" optional="true"> | ||
| <group type="NXdata" optional="true"> | ||
| <doc>Table like data structure common in the XAS domain.</doc> | ||
| <field name="data" type="NX_NUMBER"> | ||
| <dimensions rank="2"> | ||
| <dim index="1" value="nChan" /> | ||
| <dim index="2" value="nEnergy" /> | ||
| </dimensions> | ||
| </field> | ||
| <field name="columns" type="NX_CHAR"> | ||
| <dimensions rank="1"> | ||
| <dim index="1" value="nEnergy" /> | ||
| </dimensions> | ||
| </field> | ||
| <group type="NXuser" name="data_collector" optional="true"> | ||
| <field name="name"></field> | ||
| <field name="orcid"></field> | ||
| </group> | ||
| </group> | ||
| </group> | ||
| </group> | ||
| </definition> |
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| <?xml version="1.0" encoding="UTF-8"?> | ||
| <?xml-stylesheet type="text/xsl" href="nxdlformat.xsl" ?> | ||
| <!-- | ||
| # NeXus - Neutron and X-ray Common Data Format | ||
| # | ||
| # Copyright (C) 2008-2022 NeXus International Advisory Committee (NIAC) | ||
| # | ||
| # This library is free software; you can redistribute it and/or | ||
| # modify it under the terms of the GNU Lesser General Public | ||
| # License as published by the Free Software Foundation; either | ||
| # version 3 of the License, or (at your option) any later version. | ||
| # | ||
| # This library is distributed in the hope that it will be useful, | ||
| # but WITHOUT ANY WARRANTY; without even the implied warranty of | ||
| # MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the GNU | ||
| # Lesser General Public License for more details. | ||
| # | ||
| # You should have received a copy of the GNU Lesser General Public | ||
| # License along with this library; if not, write to the Free Software | ||
| # Foundation, Inc., 59 Temple Place, Suite 330, Boston, MA 02111-1307 USA | ||
| # | ||
| # For further information, see http://www.nexusformat.org | ||
| --> | ||
| <definition | ||
| name="NXelectron_level" | ||
| type="group" | ||
| extends="NXobject" | ||
| category="base" | ||
| 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" | ||
| > | ||
| <doc>TODO ??? levels of electrons in atoms.</doc> | ||
| <field name="name" type="NX_CHAR" optional="false"> | ||
| <doc> | ||
| TODO Name of the atomic orbital in IUPAC or X-ray notation. | ||
|
|
||
| The corresponding atomic notation *nlj* is also given, where *n* the principal quantum number, | ||
| *l* the orbital angular momentum quantum number (expressed with letters s, p, d, ...) and *j = l + s* | ||
| (*s=±½* the spin quantum number). | ||
| </doc> | ||
| <enumeration> | ||
| <item value="K1"> <doc>1s1/2</doc> </item> | ||
| <item value="L1"> <doc>2s1/2</doc> </item> | ||
| <item value="L2"> <doc>2p1/2</doc> </item> | ||
| <item value="L3"> <doc>2p3/2</doc> </item> | ||
| <item value="M1"> <doc>3s1/2</doc> </item> | ||
| <item value="M2"> <doc>3p1/2</doc> </item> | ||
| <item value="M3"> <doc>3p3/2</doc> </item> | ||
| <item value="M4"> <doc>3d3/2</doc> </item> | ||
| <item value="M5"> <doc>3d5/2</doc> </item> | ||
| <item value="N1"> <doc>4s1/2</doc> </item> | ||
| <item value="N2"> <doc>4p1/2</doc> </item> | ||
| <item value="N3"> <doc>4p3/2</doc> </item> | ||
| <item value="N4"> <doc>4d3/2</doc> </item> | ||
| <item value="N5"> <doc>4d5/2</doc> </item> | ||
| <item value="N6"> <doc>4f5/2</doc> </item> | ||
| <item value="N7"> <doc>4f7/2</doc> </item> | ||
| </enumeration> | ||
| </field> | ||
| </definition> |
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