Merge branch '11-todo-define-xas-technique' into 'main'

Resolve "Todo: Define XAS technique"

Closes #11

See merge request !13

schema/xas_catalysis.yaml

+id: https://example.org/xas-catalysis
+name: XAS Catalysis
+description: Schema for X-ray Absorption Spectroscopy (XAS) technique in catalysis experiments at the DESY P64 beamline
+prefixes:
+  schema: http://schema.org/
+  linkml: https://w3id.org/linkml/
+default_range: string
+
+imports:
+  - linkml:types
+
+default_prefix: xas_catalysis
+
+types:
+  float:
+    base: float
+  datetime:
+    base: datetime
+
+classes:
+  CatalysisExperiment:
+    description: Information about the catalysis experiment using XAS at the DESY P64 beamline
+    attributes:
+      experimentID:
+        description: Unique identifier for the experiment
+        required: true
+      sample:
+        description: Information about the sample used in the experiment
+        range: Sample
+      instrument:
+        description: Information about the instrument used for the experiment
+        range: Instrument
+      technique:
+        description: Information about the XAS technique used
+        range: Technique
+      dataProcessing:
+        description: Information about data processing methods used
+        range: DataProcessing
+      metadata:
+        description: Additional metadata related to the experiment
+        range: MetaObject
+      startTime:
+        description: Start time of the experiment
+        range: datetime
+      endTime:
+        description: End time of the experiment
+        range: datetime
+
+  Sample:
+    description: Information about the sample used in the XAS catalysis experiment
+    attributes:
+      sampleID:
+        description: Unique identifier for the sample
+        required: true
+      material:
+        description: Material of the sample
+      preparationMethod:
+        description: Method used to prepare the sample
+      catalyst:
+        description: Catalyst used in the experiment
+      reactionConditions:
+        description: Reaction conditions (e.g., temperature, pressure)
+      description:
+        description: Detailed description of the sample
+
+  Instrument:
+    description: Information about the instrument used for the XAS catalysis experiment
+    attributes:
+      instrumentID:
+        description: Unique identifier for the instrument
+        required: true
+      name:
+        description: Name of the instrument
+      facility:
+        description: Facility where the instrument is located
+        default: DESY
+      beamline:
+        description: Beamline used for the experiment
+        default: P64
+      energyRange:
+        description: Energy range used in the experiment
+        range: EnergyRange
+
+  DataProcessing:
+    description: Information about data processing methods used in the XAS catalysis experiment
+    attributes:
+      software:
+        description: Software used for data processing
+      version:
+        description: Version of the software
+      method:
+        description: Method or algorithm used for data processing
+
+  MetaObject:
+    description: Generic metadata object
+    class_uri: linkml:Any
+
+  EnergyRange:
+    description: Energy range used in the XAS experiment
+    attributes:
+      minEnergy:
+        description: Minimum energy in electron volts (eV)
+        range: float
+        required: true
+      maxEnergy:
+        description: Maximum energy in electron volts (eV)
+        range: float
+        required: true
+
+  Technique:
+    description: Information about the XAS technique used in the catalysis experiment
+    attributes:
+      techniqueType:
+        description: Type of XAS technique (e.g., EXAFS, XANES)
+        range: TechniqueTypeEnum
+        required: true
+      edge:
+        description: Absorption edge (e.g., K-edge, L-edge)
+        range: EdgeEnum
+      detector:
+        description: Type of detector used
+        range: DetectorEnum
+      monochromator:
+        description: Type of monochromator used
+        range: MonochromatorEnum
+
+enums:
+  TechniqueTypeEnum:
+    permissible_values:
+      EXAFS:
+        description: Extended X-ray Absorption Fine Structure
+      XANES:
+        description: X-ray Absorption Near Edge Structure
+
+  EdgeEnum:
+    permissible_values:
+      K-edge:
+        description: K absorption edge
+      L-edge:
+        description: L absorption edge
+      M-edge:
+        description: M absorption edge
+
+  DetectorEnum:
+    permissible_values:
+      Fluorescence:
+        description: Fluorescence detector
+      Transmission:
+        description: Transmission detector
+      ElectronYield:
+        description: Electron yield detector
+
+  MonochromatorEnum:
+    permissible_values:
+      Si111:
+        description: Silicon (111) monochromator
+      Si311:
+        description: Silicon (311) monochromator
+      Ge111:
+        description: Germanium (111) monochromator