NXsample

[sanbrock]

Shall /SAMPLE/ENVIRONMENT be part of /SAMPLE or rather reference specific environments from /INSTRUMENT/ENVIRONMENT?

[sanbrock]

PR #1413

[sanbrock]

Proposal:

• NXrotation_set - rotations, orientations and disorientations as used in materials science
  A) accept as proposed
  B) reject for now
• NXunit_cell:
  features
  • crystallographic_database_identifier, crystallographic_database,
  • lattice_system, space_group, point_group, laue_group,
  • a_b_c, base_vector_[a/b/c], alpha_beta_gamma, volume,
  • is_centrosymmetric, is_chiral,
  • phase_identifier, phase_name,
  • atom_identifier, atom, atom_positions, atom_occupancy,
  • depends_on - referencing a coordinate system
    A) accept as proposed
    B) reject for now
• NXsingle_cystal:
  features
  • sample_orientation, orientation_matrix, ub_matrix,
  • NXrotation_set,
  • UNIT_CELL
    A) accept
    B) reject for now
• NXsubstance:
  features
  • name, molecular_mass, molecular_formula_hill, IDENTIFIER
  • cas_number, cas_name, cas_uri, cas_image, cas_synonyms,
  • inchi_str, inchi_key,
  • iupac_name, smile, canonical_smile,
    A) accept as proposed
    B) reject for now
• NXsample_component_set:
  @components - SAMPLE_COMPONENTs and/or SAMPLE_COMPONENT_SETs
  foreach components: concentration, volume_fraction, scattering_length_density
  A) accept
  B) reject for now
• NXsample_component:
  new items:
  • sample_id - free text id for search in lab scale
  • depends_on - which SAMPLE_COMPONENT_SET it depends on
  • SINGLE_CRYSTAL - details if applicable
  • SUBSTANCE, SAMPLE_COMPONENET_SET, FABRICATION, HISTORY
    A) accept
    B) reject for now
• NXsample:
  new items:
  • physical_form - e.g. single crystal, foil, etc.
  • sample_id, SINGLE_CRYSTAL, SUBSTANCE, SAMPLE_COMPONENET_SET, FABRICATION, HISTORY, ENVIRONMENT
    A) accept
    B) reject for now